diff --git a/JUMP-Target-1_compound_metadata.tsv b/JUMP-Target-1_compound_metadata.tsv
index 56acc33..b2a11a7 100644
--- a/JUMP-Target-1_compound_metadata.tsv
+++ b/JUMP-Target-1_compound_metadata.tsv
@@ -1,308 +1,308 @@
 broad_sample	InChIKey	pert_iname	pubchem_cid	target_list	pert_type	control_type	smiles	InChI
-BRD-A86665761-001-01-1	TZDUHAJSIBHXDL-UHFFFAOYSA-N	gabapentin-enacarbil	9883933.0	CACNA1A|CACNA1B|CACNA1C|CACNA1D|CACNA1E|CACNA1F|CACNA1G|CACNA1H|CACNA1I|CACNA1S|CACNA2D1|CACNA2D2|CACNA2D3|CACNA2D4|CACNB1|CACNB2|CACNB3|CACNB4|CACNG1|CACNG2|CACNG3|CACNG4|CACNG5|CACNG6|CACNG7|CACNG8	trt	NA	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
-BRD-A22032524-074-09-9	YMDXSGBNCBQYGC-UHFFFAOYSA-N	amlodipine	2162.0	CA1|CACNA1B|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNA2D1|CACNA2D3|CACNB1|CACNB2|SMPD1	trt	NA	CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-17H,4,9-11,22H2,1-3H3
-BRD-A01078468-001-14-8	PBBGSZCBWVPOOL-UHFFFAOYSA-N	hexestrol	3606.0	AKR1C1|ESR1|ESR2	trt	NA	CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
-BRD-K48278478-001-01-2	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinine	94175.0	GP9|KCNB2|KCNN4|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
-BRD-K36574127-001-01-3	NYNZQNWKBKUAII-UHFFFAOYSA-N	LOXO-101	46188928.0	NTRK1|NTRK2|NTRK3	trt	NA	O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCC(O)C1	InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
-BRD-K74913225-001-14-0	HCRKCZRJWPKOAR-UHFFFAOYSA-N	brinzolamide	68844.0	CA1|CA12|CA14|CA2|CA4|CA5A|CA7	trt	NA	CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
-BRD-K94342292-001-01-3	MDKAFDIKYQMOMF-UHFFFAOYSA-N	NS-11021	24825677.0	KCNMA1	trt	NA	FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1	InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
-BRD-K19975102-001-01-2	LNFZRMDSZJCZTG-UHFFFAOYSA-N	GNF-5837	59397065.0	NTRK1|NTRK2|NTRK3	trt	NA	Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)=NC(=O)C=2Cc1ccc[nH]1	InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-11,13-14,33-34H,12H2,1H3,(H2,35,37,39)
-BRD-K25244359-066-02-6	WPEWQEMJFLWMLV-UHFFFAOYSA-N	apatinib	11315474.0	CSK|KDR|KIT|RET	trt	NA	N#CC1(c2ccc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)cc2)CCCC1	InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
-BRD-K18131774-001-18-4	OUZWUKMCLIBBOG-UHFFFAOYSA-N	ethoxzolamide	3295.0	CA1|CA12|CA13|CA14|CA2|CA3|CA4|CA5A|CA5B|CA6|CA7|CA9	trt	NA	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
-BRD-A85242401-001-11-5	LPYXWGMUVRGUOY-UHFFFAOYSA-N	ascorbic-acid	9888239.0	ALKBH2|ALKBH3|BBOX1|DBH|EGLN1|EGLN2|EGLN3|KDM5D|LCT|OGFOD1|OGFOD2|P3H1|P3H2|P3H3|P4HA1|P4HTM|PAM|PHYH|PLOD1|PLOD2|PLOD3|SLC23A1|SLC23A2|TMLHE	trt	NA	OCC(O)c1oc(O)c(O)c1O	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
-BRD-K06426971-001-02-7	CANBMWXJDLUDFF-UHFFFAOYSA-N	ryuvidine	481747.0	CDK2|CDK4	trt	NA	Cc1ccc(N=C2CC(=O)c3sc(C)nc3C2=O)cc1	InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3
-BRD-K47049295-300-03-1	MAKMQGKJURAJEN-UHFFFAOYSA-N	BAN-ORL-24	10296561.0	OPRL1	trt	NA	O=C(NCCCN1CCC2(CC1)OCc1ccccc12)C1CCCN1Cc1ccccc1	InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)
-BRD-K78122587-300-04-3	VHHVPDKNKPNKHY-UHFFFAOYSA-N	NNC-55-0396	9957280.0	CATSPER1|CATSPER2|CATSPER3|CATSPER4	trt	NA	CC(C)C1c2ccc(F)cc2CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1	InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)
-BRD-K50199947-001-03-4	NBTNHSGBRGTFJS-UHFFFAOYSA-N	WH-4-023	11844351.0	LCK|SRC	trt	NA	COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2cc[nH]c(=Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1	InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
-BRD-K50720187-051-03-1	JUUFBMODXQKSTD-UHFFFAOYSA-N	flupirtine	53276.0	ADRA2A|KCNQ1|KCNQ2	trt	NA	CCOC(=O)Nc1ccc(=NCc2ccc(F)cc2)[nH]c1N	InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
-BRD-K91825936-001-03-9	XQYASZNUFDVMFH-UHFFFAOYSA-N	ZK811752	512282.0	CCR1	trt	NA	CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O	InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
-BRD-K38775274-001-22-1	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5743.0	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
-BRD-K47598052-001-14-1	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	PP-1	1400.0	HCK|RET	trt	NA	Cc1ccc(-c2nn(C(C)(C)C)c3[nH]cnc(=N)c23)cc1	InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
-BRD-K61845293-300-01-9	UXUQIRNFBFRPAC-UHFFFAOYSA-N	DDR1-IN-1	72836888.0	DDR1|DDR2	trt	NA	CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5[nH]c(O)cc5c4)c3)cc2C(F)(F)F)CC1	InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-17,35,38H,3,10-13,18H2,1-2H3,(H,34,39)
-BRD-K87782578-001-01-4	KXBDTLQSDKGAEB-UHFFFAOYSA-N	AVL-292	59174488.0	BTK|YES1	trt	NA	C=CC(=O)Nc1cccc(N=c2[nH]c(=Nc3ccc(OCCOC)cc3)[nH]cc2F)c1	InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
-BRD-K26439554-001-01-3	HFYPTENHTPNXGP-UHFFFAOYSA-N	H2L-5765834	1365686.0	LPAR1|LPAR3	trt	NA	O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O	InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
-BRD-K58049875-001-03-9	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	16154490.0	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
-BRD-K72726508-001-02-1	KAJXOWFGKYKMMZ-UHFFFAOYSA-N	arcyriaflavin-a	5327723.0	CCND1|CDK4	trt	NA	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21	InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
-BRD-K29151923-001-01-5	FMYGNANMYYHBSU-UHFFFAOYSA-N	CYM-5520	25110470.0	S1PR2	trt	NA	Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1	InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3
-BRD-K66788707-001-14-3	HBUBKKRHXORPQB-UHFFFAOYSA-N	fludarabine	657237.0	ADA|RRM1|RRM2	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO)C(O)C1O	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)
-BRD-K06890060-001-09-1	NMKJFZCBCIUYHI-UHFFFAOYSA-N	alda-1	831629.0	ALDH2	trt	NA	O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl	InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
-BRD-K50398167-236-22-7	SBDNJUWAMKYJOX-UHFFFAOYSA-N	meclofenamic-acid	4037.0	ALOX5|CNR1|KCNQ2|KCNQ3|PTGS1|PTGS2	trt	NA	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
-BRD-K87632963-001-03-0	IIQUYGWWHIHOCF-UHFFFAOYSA-N	GNF-5	44129660.0	ABL1|BCR	trt	NA	O=C(NCCO)c1cccc(-c2cc(=Nc3ccc(OC(F)(F)F)cc3)[nH]cn2)c1	InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
-BRD-K37602296-001-01-6	ROBYKNONIPZMTK-UHFFFAOYSA-N	NS-309	11637204.0	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12	InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
-BRD-K09143580-001-01-0	IYAYHZZWYNXHEQ-UHFFFAOYSA-N	AK-7	1328033.0	SIRT2	trt	NA	O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
-BRD-A22713669-001-04-3	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339.0	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
-BRD-K16472653-001-01-6	MENNDDDTIIZDDN-UHFFFAOYSA-N	SirReal-2	1096292.0	SIRT2	trt	NA	Cc1cc(C)nc(SCC(=O)N=c2[nH]cc(Cc3cccc4ccccc34)s2)n1	InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
+BRD-A86665761-001-01-1	TZDUHAJSIBHXDL-UHFFFAOYSA-N	gabapentin-enacarbil	9883933	CACNA1A|CACNA1B|CACNA1C|CACNA1D|CACNA1E|CACNA1F|CACNA1G|CACNA1H|CACNA1I|CACNA1S|CACNA2D1|CACNA2D2|CACNA2D3|CACNA2D4|CACNB1|CACNB2|CACNB3|CACNB4|CACNG1|CACNG2|CACNG3|CACNG4|CACNG5|CACNG6|CACNG7|CACNG8	trt	NA	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
+BRD-A22032524-074-09-9	YMDXSGBNCBQYGC-UHFFFAOYSA-N	amlodipine	2162	CA1|CACNA1B|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNA2D1|CACNA2D3|CACNB1|CACNB2|SMPD1	trt	NA	CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-17H,4,9-11,22H2,1-3H3
+BRD-A01078468-001-14-8	PBBGSZCBWVPOOL-UHFFFAOYSA-N	hexestrol	3606	AKR1C1|ESR1|ESR2	trt	NA	CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
+BRD-K48278478-001-01-2	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinine	94175	GP9|KCNB2|KCNN4|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
+BRD-K36574127-001-01-3	NYNZQNWKBKUAII-UHFFFAOYSA-N	LOXO-101	46188928	NTRK1|NTRK2|NTRK3	trt	NA	O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCC(O)C1	InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
+BRD-K74913225-001-14-0	HCRKCZRJWPKOAR-UHFFFAOYSA-N	brinzolamide	68844	CA1|CA12|CA14|CA2|CA4|CA5A|CA7	trt	NA	CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
+BRD-K94342292-001-01-3	MDKAFDIKYQMOMF-UHFFFAOYSA-N	NS-11021	24825677	KCNMA1	trt	NA	FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1	InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
+BRD-K19975102-001-01-2	LNFZRMDSZJCZTG-UHFFFAOYSA-N	GNF-5837	59397065	NTRK1|NTRK2|NTRK3	trt	NA	Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)=NC(=O)C=2Cc1ccc[nH]1	InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-11,13-14,33-34H,12H2,1H3,(H2,35,37,39)
+BRD-K25244359-066-02-6	WPEWQEMJFLWMLV-UHFFFAOYSA-N	apatinib	11315474	CSK|KDR|KIT|RET	trt	NA	N#CC1(c2ccc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)cc2)CCCC1	InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
+BRD-K18131774-001-18-4	OUZWUKMCLIBBOG-UHFFFAOYSA-N	ethoxzolamide	3295	CA1|CA12|CA13|CA14|CA2|CA3|CA4|CA5A|CA5B|CA6|CA7|CA9	trt	NA	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
+BRD-A85242401-001-11-5	LPYXWGMUVRGUOY-UHFFFAOYSA-N	ascorbic-acid	9888239	ALKBH2|ALKBH3|BBOX1|DBH|EGLN1|EGLN2|EGLN3|KDM5D|LCT|OGFOD1|OGFOD2|P3H1|P3H2|P3H3|P4HA1|P4HTM|PAM|PHYH|PLOD1|PLOD2|PLOD3|SLC23A1|SLC23A2|TMLHE	trt	NA	OCC(O)c1oc(O)c(O)c1O	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
+BRD-K06426971-001-02-7	CANBMWXJDLUDFF-UHFFFAOYSA-N	ryuvidine	481747	CDK2|CDK4	trt	NA	Cc1ccc(N=C2CC(=O)c3sc(C)nc3C2=O)cc1	InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3
+BRD-K47049295-300-03-1	MAKMQGKJURAJEN-UHFFFAOYSA-N	BAN-ORL-24	10296561	OPRL1	trt	NA	O=C(NCCCN1CCC2(CC1)OCc1ccccc12)C1CCCN1Cc1ccccc1	InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)
+BRD-K78122587-300-04-3	VHHVPDKNKPNKHY-UHFFFAOYSA-N	NNC-55-0396	9957280	CATSPER1|CATSPER2|CATSPER3|CATSPER4	trt	NA	CC(C)C1c2ccc(F)cc2CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1	InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)
+BRD-K50199947-001-03-4	NBTNHSGBRGTFJS-UHFFFAOYSA-N	WH-4-023	11844351	LCK|SRC	trt	NA	COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2cc[nH]c(=Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1	InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
+BRD-K50720187-051-03-1	JUUFBMODXQKSTD-UHFFFAOYSA-N	flupirtine	53276	ADRA2A|KCNQ1|KCNQ2	trt	NA	CCOC(=O)Nc1ccc(=NCc2ccc(F)cc2)[nH]c1N	InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
+BRD-K91825936-001-03-9	XQYASZNUFDVMFH-UHFFFAOYSA-N	ZK811752	512282	CCR1	trt	NA	CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O	InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
+BRD-K38775274-001-22-1	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5743	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
+BRD-K47598052-001-14-1	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	PP-1	1400	HCK|RET	trt	NA	Cc1ccc(-c2nn(C(C)(C)C)c3[nH]cnc(=N)c23)cc1	InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
+BRD-K61845293-300-01-9	UXUQIRNFBFRPAC-UHFFFAOYSA-N	DDR1-IN-1	72836888	DDR1|DDR2	trt	NA	CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5[nH]c(O)cc5c4)c3)cc2C(F)(F)F)CC1	InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-17,35,38H,3,10-13,18H2,1-2H3,(H,34,39)
+BRD-K87782578-001-01-4	KXBDTLQSDKGAEB-UHFFFAOYSA-N	AVL-292	59174488	BTK|YES1	trt	NA	C=CC(=O)Nc1cccc(N=c2[nH]c(=Nc3ccc(OCCOC)cc3)[nH]cc2F)c1	InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
+BRD-K26439554-001-01-3	HFYPTENHTPNXGP-UHFFFAOYSA-N	H2L-5765834	1365686	LPAR1|LPAR3	trt	NA	O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O	InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
+BRD-K58049875-001-03-9	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	16154490	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
+BRD-K72726508-001-02-1	KAJXOWFGKYKMMZ-UHFFFAOYSA-N	arcyriaflavin-a	5327723	CCND1|CDK4	trt	NA	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21	InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
+BRD-K29151923-001-01-5	FMYGNANMYYHBSU-UHFFFAOYSA-N	CYM-5520	25110470	S1PR2	trt	NA	Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1	InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3
+BRD-K66788707-001-14-3	HBUBKKRHXORPQB-UHFFFAOYSA-N	fludarabine	657237	ADA|RRM1|RRM2	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO)C(O)C1O	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)
+BRD-K06890060-001-09-1	NMKJFZCBCIUYHI-UHFFFAOYSA-N	alda-1	831629	ALDH2	trt	NA	O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl	InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
+BRD-K50398167-236-22-7	SBDNJUWAMKYJOX-UHFFFAOYSA-N	meclofenamic-acid	4037	ALOX5|CNR1|KCNQ2|KCNQ3|PTGS1|PTGS2	trt	NA	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
+BRD-K87632963-001-03-0	IIQUYGWWHIHOCF-UHFFFAOYSA-N	GNF-5	44129660	ABL1|BCR	trt	NA	O=C(NCCO)c1cccc(-c2cc(=Nc3ccc(OC(F)(F)F)cc3)[nH]cn2)c1	InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
+BRD-K37602296-001-01-6	ROBYKNONIPZMTK-UHFFFAOYSA-N	NS-309	11637204	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12	InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
+BRD-K09143580-001-01-0	IYAYHZZWYNXHEQ-UHFFFAOYSA-N	AK-7	1328033	SIRT2	trt	NA	O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
+BRD-A22713669-001-04-3	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
+BRD-K16472653-001-01-6	MENNDDDTIIZDDN-UHFFFAOYSA-N	SirReal-2	1096292	SIRT2	trt	NA	Cc1cc(C)nc(SCC(=O)N=c2[nH]cc(Cc3cccc4ccccc34)s2)n1	InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
 BRD-K34581968-001-05-3	ZWVZORIKUNOTCS-UHFFFAOYSA-N	BMS-536924	NA	AKT1|CCNE1|CDK2|CYP3A4|ERBB2|IGF1R|KDR|LCK|MAPK1|MET|PDGFRA|PDGFRB	trt	NA	Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12	InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)
-BRD-K81801188-001-02-8	NVRXTLZYXZNATH-UHFFFAOYSA-N	PP-121	24905142.0	ABL1|EGFR|HCK|KDR|MTOR|PDGFRA|PIK3CA|PIK3CB|PIK3CD|PIK3CG|PRKDC|SRC	trt	NA	N=c1[nH]cnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
-BRD-K73276278-305-01-1	CYYNMPPFEJPBJD-UHFFFAOYSA-N	MCOPPB	24800108.0	OPRL1	trt	NA	CC1(N2CCC(n3c(C4CCCNC4)nc4ccccc43)CC2)CCCCCCC1	InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3
-BRD-K53061490-003-13-9	SHZKQBHERIJWAO-UHFFFAOYSA-N	ozagrel	5282440.0	TBXAS1	trt	NA	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)
-BRD-A43005764-003-01-5	NUIKTBLZSPQGCP-UHFFFAOYSA-N	CYM-5442	25110406.0	S1PR1	trt	NA	CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC	InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
-BRD-K60659193-001-01-0	YYOOFJZTRCPVFD-UHFFFAOYSA-N	CVT-10216	23661666.0	ALDH2	trt	NA	CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1	InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
-BRD-K09787262-001-02-7	FYIBXBFDXNPBSF-UHFFFAOYSA-N	TCN201	4787937.0	GRIN2A	trt	NA	O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1	InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
-BRD-K56810756-003-07-7	RIKMMFOAQPJVMX-UHFFFAOYSA-N	fomepizole	3406.0	ADH1A|ADH1B|ADH1C|AKR1A1|CAT	trt	NA	Cc1cn[nH]c1	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
-BRD-K87158025-003-08-7	KXDROGADUISDGY-UHFFFAOYSA-N	benzamil	108107.0	ASIC1|PKD2L1|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC8A1	trt	NA	N=C(NCc1ccccc1)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
-BRD-A18992208-003-02-7	PHOGQKDIVUJGMJ-UHFFFAOYSA-N	lercanidipine	65866.0	CACNA2D1|CACNG1	trt	NA	COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,32-33H,20-21,23H2,1-6H3
-BRD-A54139254-001-09-2	AZYDQCGCBQYFSE-UHFFFAOYSA-N	4-CMTB	4307629.0	FFAR2	trt	NA	CC(C)C(C(=O)N=c1[nH]ccs1)c1ccc(Cl)cc1	InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)
-BRD-K44432556-001-05-5	QNRODODTMXCRKU-UHFFFAOYSA-N	ML-228	46742353.0	HIF1A	trt	NA	c1ccc(-c2ccc(CN=c3[nH]c(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1	InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)
-BRD-K36740062-001-06-6	QTBWCSQGBMPECM-UHFFFAOYSA-N	GSK1070916	46885626.0	AURKA|AURKB|AURKC|CYP2D6|CYP3A4	trt	NA	CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
-BRD-K27539181-001-08-5	AGNWVEJTZJIJIM-UHFFFAOYSA-N	ML-193	1261822.0	GPR55	trt	NA	Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N=c4o[nH]c(C)c4C)cc3)c2c1	InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,32H,1-4H3,(H,30,34)
-BRD-K51265828-001-01-0	WATNXVHKRRTUFK-UHFFFAOYSA-N	M-25	44250034.0	DHH|IHH|SMO	trt	NA	CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2OC)c1	InChI=1S/C23H29N3O2/c1-4-8-18(9-5-2)23(27)24-15-17-12-13-20-19(14-17)16-25-26(20)21-10-6-7-11-22(21)28-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,24,27)
-BRD-K51899933-001-02-6	KJNNWYBAOPXVJY-UHFFFAOYSA-N	azeliragon	11180124.0	AGER	trt	NA	CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1	InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
-BRD-K23363278-001-02-1	MTJHLONVHHPNSI-UHFFFAOYSA-N	CYT-997	11351021.0	TUBB	control	poscon_diverse	CCCC(N=c1[nH]c(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)
-BRD-K90497590-001-05-9	YULUCECVQOCQFQ-UHFFFAOYSA-N	AR-12	10027278.0	PDPK1	trt	NA	NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
-BRD-K69877120-001-01-7	FHPOTBQOUBMMCI-UHFFFAOYSA-N	CYM-50260	44620894.0	S1PR4	trt	NA	FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1	InChI=1S/C14H11Cl3FNO2/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-18)19-14(13)17/h1-4,7H,5-6,8H2
-BRD-K90747162-001-01-4	CMYHZFCJPORPHY-UHFFFAOYSA-N	KG-5	53328059.0	BRAF|FLT3|KIT|PDGFRB	control	poscon_cp	CSc1nc(=N)cc(Oc2ccc(-c3nc(=Nc4cccc(C(F)(F)F)c4)[nH][nH]3)cc2)[nH]1	InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
-BRD-K81405859-300-01-4	IPSSXIMJJXSJQB-UHFFFAOYSA-N	JTE-607	9938545.0	IL10|IL1B|IL6|TNF	trt	NA	CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O	InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
-BRD-K51662849-001-05-4	NITYDPDXAAFEIT-UHFFFAOYSA-N	ilomastat	132519.0	ACAN|ADAM28|MMP1|MMP12|MMP13|MMP14|MMP2|MMP3|MMP8|MMP9	trt	NA	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
-BRD-A65597028-003-08-1	HQGWKNGAKBPTBX-UHFFFAOYSA-N	RX-821002	108094.0	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C	trt	NA	COC1(C2=NCCN2)COc2ccccc2O1	InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
-BRD-K24282351-001-01-4	LPGBXHWIQNZEJB-UHFFFAOYSA-N	TUG-891	57522038.0	FFAR4	trt	NA	Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1	InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
-BRD-K44227013-001-08-0	PHXJVRSECIGDHY-UHFFFAOYSA-N	ponatinib	24826799.0	ABL1|BCR|FGFR1|FGFR2|FGFR3|FGFR4|FLT3|KDR|KIT|LCK|LYN|PDGFRA|RET|SRC|TEK	trt	NA	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
-BRD-K01824976-300-02-9	RXWNCPJZOCPEPQ-UHFFFAOYSA-N	puromycin	5702164.0	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
-BRD-K50495309-001-02-0	DMWVGXGXHPOEPT-UHFFFAOYSA-N	SRC-kinase-inhibitor-I	1474853.0	CSK|LCK|RIPK2	trt	NA	COc1cc2[nH]cnc(=Nc3ccc(Oc4ccccc4)cc3)c2cc1OC	InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
-BRD-K59058747-001-19-1	PWKSKIMOESPYIA-UHFFFAOYSA-N	acetylcysteine	12035.0	ACY1|CHUK|GRIN1|GRIN2A|GRIN2B|GRIN2D|GRIN3A|GSS|IKBKB|RELA|SLC7A11	trt	NA	CC(=O)NC(CS)C(=O)O	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
-BRD-K62949423-001-03-1	KFAKESMKRPNZTM-UHFFFAOYSA-N	NSC-625987	3004085.0	CDK2|CDK4	trt	NA	COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12	InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
-BRD-K22482860-001-20-6	NUKYPUAOHBNCPY-UHFFFAOYSA-N	dalfampridine	1727.0	KCNA1|KCNA10|KCNA2|KCNA3|KCNA4|KCNA5|KCNA6|KCNA7|KCNB1|KCNB2|KCNC1|KCNC2|KCNC3|KCNC4|KCND1|KCND2|KCND3|KCNF1|KCNG1|KCNG2|KCNG3|KCNG4|KCNH1|KCNH2|KCNH3|KCNH4|KCNH5|KCNH6|KCNH7|KCNH8|KCNJ13|KCNJ5|KCNQ1|KCNQ2|KCNQ3|KCNQ4|KCNQ5|KCNS1|KCNS2|KCNS3|KCNV1|KCNV2	trt	NA	N=c1cc[nH]cc1	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
-BRD-K68143200-001-11-7	MAASHDQFQDDECQ-UHFFFAOYSA-N	NSC-95397	262093.0	CDC25A|CDC25B	trt	NA	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21	InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
-BRD-K35498378-001-06-1	GCUCIFQCGJIRNT-UHFFFAOYSA-N	alrestatin	2120.0	AKR1B1	trt	NA	O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O	InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
-BRD-K37764012-001-03-3	AYCPARAPKDAOEN-UHFFFAOYSA-N	PF-03758309	25227462.0	PAK4	control	poscon_diverse	Cc1nc(=Nc2[nH]nc3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2[nH]1	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)
-BRD-K98357249-001-02-9	UZDORQWMYRRLQV-UHFFFAOYSA-N	IRL-2500	5311192.0	EDNRB	trt	NA	Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1	InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)
-BRD-K73319509-001-08-0	PDMUGYOXRHVNMO-UHFFFAOYSA-N	PF-04217903	17754438.0	MET	control	poscon_cp	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
-BRD-K58550667-001-08-7	KPBNHDGDUADAGP-UHFFFAOYSA-N	FK-866	6914657.0	NAMPT	control	poscon_diverse	O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
-BRD-K29530284-001-06-2	SGRYPYWGNKJSDL-UHFFFAOYSA-N	amlexanox	2161.0	FGF1|IL3|PDE4A|PDE4B|PDE4C|PDE4D|S100A12|S100A13	trt	NA	CC(C)c1ccc2oc3[nH]c(=N)c(C(=O)O)cc3c(=O)c2c1	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
-BRD-K37864785-001-01-0	NDNKNUMSTIMSHQ-UHFFFAOYSA-N	GW-311616	9800961.0	ELANE	trt	NA	CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12	InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3
-BRD-K42191735-001-08-7	CWHUFRVAEUJCEF-UHFFFAOYSA-N	buparlisib	16654980.0	PIK3CA|PIK3CG	control	poscon_diverse	N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH]1	InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
-BRD-K97181089-003-24-7	XSDQTOBWRPYKKA-UHFFFAOYSA-N	amiloride	16231.0	AOC1|ASIC1|ASIC2|ASIC3|PKD2|PKD2L1|PLAU|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC9A1|TRPC7|TRPV2	trt	NA	N=C(N)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
-BRD-K75748943-300-01-3	ZJMDTBBCNMGFMS-UHFFFAOYSA-N	DG-172	57342889.0	PPARD	trt	NA	CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1	InChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3
+BRD-K81801188-001-02-8	NVRXTLZYXZNATH-UHFFFAOYSA-N	PP-121	24905142	ABL1|EGFR|HCK|KDR|MTOR|PDGFRA|PIK3CA|PIK3CB|PIK3CD|PIK3CG|PRKDC|SRC	trt	NA	N=c1[nH]cnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
+BRD-K73276278-305-01-1	CYYNMPPFEJPBJD-UHFFFAOYSA-N	MCOPPB	24800108	OPRL1	trt	NA	CC1(N2CCC(n3c(C4CCCNC4)nc4ccccc43)CC2)CCCCCCC1	InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3
+BRD-K53061490-003-13-9	SHZKQBHERIJWAO-UHFFFAOYSA-N	ozagrel	5282440	TBXAS1	trt	NA	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)
+BRD-A43005764-003-01-5	NUIKTBLZSPQGCP-UHFFFAOYSA-N	CYM-5442	25110406	S1PR1	trt	NA	CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC	InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
+BRD-K60659193-001-01-0	YYOOFJZTRCPVFD-UHFFFAOYSA-N	CVT-10216	23661666	ALDH2	trt	NA	CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1	InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
+BRD-K09787262-001-02-7	FYIBXBFDXNPBSF-UHFFFAOYSA-N	TCN201	4787937	GRIN2A	trt	NA	O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1	InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
+BRD-K56810756-003-07-7	RIKMMFOAQPJVMX-UHFFFAOYSA-N	fomepizole	3406	ADH1A|ADH1B|ADH1C|AKR1A1|CAT	trt	NA	Cc1cn[nH]c1	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
+BRD-K87158025-003-08-7	KXDROGADUISDGY-UHFFFAOYSA-N	benzamil	108107	ASIC1|PKD2L1|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC8A1	trt	NA	N=C(NCc1ccccc1)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
+BRD-A18992208-003-02-7	PHOGQKDIVUJGMJ-UHFFFAOYSA-N	lercanidipine	65866	CACNA2D1|CACNG1	trt	NA	COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,32-33H,20-21,23H2,1-6H3
+BRD-A54139254-001-09-2	AZYDQCGCBQYFSE-UHFFFAOYSA-N	4-CMTB	4307629	FFAR2	trt	NA	CC(C)C(C(=O)N=c1[nH]ccs1)c1ccc(Cl)cc1	InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)
+BRD-K44432556-001-05-5	QNRODODTMXCRKU-UHFFFAOYSA-N	ML-228	46742353	HIF1A	trt	NA	c1ccc(-c2ccc(CN=c3[nH]c(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1	InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)
+BRD-K36740062-001-06-6	QTBWCSQGBMPECM-UHFFFAOYSA-N	GSK1070916	46885626	AURKA|AURKB|AURKC|CYP2D6|CYP3A4	trt	NA	CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
+BRD-K27539181-001-08-5	AGNWVEJTZJIJIM-UHFFFAOYSA-N	ML-193	1261822	GPR55	trt	NA	Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N=c4o[nH]c(C)c4C)cc3)c2c1	InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,32H,1-4H3,(H,30,34)
+BRD-K51265828-001-01-0	WATNXVHKRRTUFK-UHFFFAOYSA-N	M-25	44250034	DHH|IHH|SMO	trt	NA	CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2OC)c1	InChI=1S/C23H29N3O2/c1-4-8-18(9-5-2)23(27)24-15-17-12-13-20-19(14-17)16-25-26(20)21-10-6-7-11-22(21)28-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,24,27)
+BRD-K51899933-001-02-6	KJNNWYBAOPXVJY-UHFFFAOYSA-N	azeliragon	11180124	AGER	trt	NA	CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1	InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
+BRD-K23363278-001-02-1	MTJHLONVHHPNSI-UHFFFAOYSA-N	CYT-997	11351021	TUBB	control	poscon_diverse	CCCC(N=c1[nH]c(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)
+BRD-K90497590-001-05-9	YULUCECVQOCQFQ-UHFFFAOYSA-N	AR-12	10027278	PDPK1	trt	NA	NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
+BRD-K69877120-001-01-7	FHPOTBQOUBMMCI-UHFFFAOYSA-N	CYM-50260	44620894	S1PR4	trt	NA	FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1	InChI=1S/C14H11Cl3FNO2/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-18)19-14(13)17/h1-4,7H,5-6,8H2
+BRD-K90747162-001-01-4	CMYHZFCJPORPHY-UHFFFAOYSA-N	KG-5	53328059	BRAF|FLT3|KIT|PDGFRB	control	poscon_cp	CSc1nc(=N)cc(Oc2ccc(-c3nc(=Nc4cccc(C(F)(F)F)c4)[nH][nH]3)cc2)[nH]1	InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
+BRD-K81405859-300-01-4	IPSSXIMJJXSJQB-UHFFFAOYSA-N	JTE-607	9938545	IL10|IL1B|IL6|TNF	trt	NA	CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O	InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
+BRD-K51662849-001-05-4	NITYDPDXAAFEIT-UHFFFAOYSA-N	ilomastat	132519	ACAN|ADAM28|MMP1|MMP12|MMP13|MMP14|MMP2|MMP3|MMP8|MMP9	trt	NA	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
+BRD-A65597028-003-08-1	HQGWKNGAKBPTBX-UHFFFAOYSA-N	RX-821002	108094	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C	trt	NA	COC1(C2=NCCN2)COc2ccccc2O1	InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
+BRD-K24282351-001-01-4	LPGBXHWIQNZEJB-UHFFFAOYSA-N	TUG-891	57522038	FFAR4	trt	NA	Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1	InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
+BRD-K44227013-001-08-0	PHXJVRSECIGDHY-UHFFFAOYSA-N	ponatinib	24826799	ABL1|BCR|FGFR1|FGFR2|FGFR3|FGFR4|FLT3|KDR|KIT|LCK|LYN|PDGFRA|RET|SRC|TEK	trt	NA	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
+BRD-K01824976-300-02-9	RXWNCPJZOCPEPQ-UHFFFAOYSA-N	puromycin	5702164	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
+BRD-K50495309-001-02-0	DMWVGXGXHPOEPT-UHFFFAOYSA-N	SRC-kinase-inhibitor-I	1474853	CSK|LCK|RIPK2	trt	NA	COc1cc2[nH]cnc(=Nc3ccc(Oc4ccccc4)cc3)c2cc1OC	InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
+BRD-K59058747-001-19-1	PWKSKIMOESPYIA-UHFFFAOYSA-N	acetylcysteine	12035	ACY1|CHUK|GRIN1|GRIN2A|GRIN2B|GRIN2D|GRIN3A|GSS|IKBKB|RELA|SLC7A11	trt	NA	CC(=O)NC(CS)C(=O)O	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
+BRD-K62949423-001-03-1	KFAKESMKRPNZTM-UHFFFAOYSA-N	NSC-625987	3004085	CDK2|CDK4	trt	NA	COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12	InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
+BRD-K22482860-001-20-6	NUKYPUAOHBNCPY-UHFFFAOYSA-N	dalfampridine	1727	KCNA1|KCNA10|KCNA2|KCNA3|KCNA4|KCNA5|KCNA6|KCNA7|KCNB1|KCNB2|KCNC1|KCNC2|KCNC3|KCNC4|KCND1|KCND2|KCND3|KCNF1|KCNG1|KCNG2|KCNG3|KCNG4|KCNH1|KCNH2|KCNH3|KCNH4|KCNH5|KCNH6|KCNH7|KCNH8|KCNJ13|KCNJ5|KCNQ1|KCNQ2|KCNQ3|KCNQ4|KCNQ5|KCNS1|KCNS2|KCNS3|KCNV1|KCNV2	trt	NA	N=c1cc[nH]cc1	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
+BRD-K68143200-001-11-7	MAASHDQFQDDECQ-UHFFFAOYSA-N	NSC-95397	262093	CDC25A|CDC25B	trt	NA	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21	InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
+BRD-K35498378-001-06-1	GCUCIFQCGJIRNT-UHFFFAOYSA-N	alrestatin	2120	AKR1B1	trt	NA	O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O	InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
+BRD-K37764012-001-03-3	AYCPARAPKDAOEN-UHFFFAOYSA-N	PF-03758309	25227462	PAK4	control	poscon_diverse	Cc1nc(=Nc2[nH]nc3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2[nH]1	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)
+BRD-K98357249-001-02-9	UZDORQWMYRRLQV-UHFFFAOYSA-N	IRL-2500	5311192	EDNRB	trt	NA	Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1	InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)
+BRD-K73319509-001-08-0	PDMUGYOXRHVNMO-UHFFFAOYSA-N	PF-04217903	17754438	MET	control	poscon_cp	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
+BRD-K58550667-001-08-7	KPBNHDGDUADAGP-UHFFFAOYSA-N	FK-866	6914657	NAMPT	control	poscon_diverse	O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
+BRD-K29530284-001-06-2	SGRYPYWGNKJSDL-UHFFFAOYSA-N	amlexanox	2161	FGF1|IL3|PDE4A|PDE4B|PDE4C|PDE4D|S100A12|S100A13	trt	NA	CC(C)c1ccc2oc3[nH]c(=N)c(C(=O)O)cc3c(=O)c2c1	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
+BRD-K37864785-001-01-0	NDNKNUMSTIMSHQ-UHFFFAOYSA-N	GW-311616	9800961	ELANE	trt	NA	CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12	InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3
+BRD-K42191735-001-08-7	CWHUFRVAEUJCEF-UHFFFAOYSA-N	buparlisib	16654980	PIK3CA|PIK3CG	control	poscon_diverse	N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH]1	InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
+BRD-K97181089-003-24-7	XSDQTOBWRPYKKA-UHFFFAOYSA-N	amiloride	16231	AOC1|ASIC1|ASIC2|ASIC3|PKD2|PKD2L1|PLAU|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC9A1|TRPC7|TRPV2	trt	NA	N=C(N)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
+BRD-K75748943-300-01-3	ZJMDTBBCNMGFMS-UHFFFAOYSA-N	DG-172	57342889	PPARD	trt	NA	CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1	InChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3
 BRD-K15179513-001-04-2	LSFLAQVDISHMNB-UHFFFAOYSA-N	NVP-ADW742	NA	IGF1R	control	poscon_cp	N=c1[nH]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1	InChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(15-22)34-18-20-7-2-1-3-8-20)17-33(28(26)31-19-30-27)23-13-21(14-23)16-32-11-4-5-12-32/h1-3,6-10,15,17,19,21,23H,4-5,11-14,16,18H2,(H2,29,30,31)
-BRD-A72351335-001-04-5	OJLOPKGSLYJEMD-UHFFFAOYSA-N	misoprostol	5282381.0	PTGER2|PTGER3|PTGER4|PTGIR	trt	NA	CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3
-BRD-K37385792-003-02-1	IKENVDNFQMCRTR-UHFFFAOYSA-N	conivaptan	151171.0	AVPR1A|AVPR2	trt	NA	Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
-BRD-A72483914-001-03-7	JVGBTTIJPBFLTE-UHFFFAOYSA-N	spiroxatrine	5268.0	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C|HTR1A|HTR2B	trt	NA	O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2	InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
-BRD-K69122748-001-10-1	TYNLGDBUJLVSMA-UHFFFAOYSA-N	diacerein	26248.0	IL1B	trt	NA	CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O	InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
-BRD-K36927236-001-36-7	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	glyburide	3488.0	ABCA1|ABCB11|ABCC8|ABCC9|CFTR|CPT1A|KCNJ1|KCNJ11|KCNJ5|KCNJ8|SLCO2B1	trt	NA	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
-BRD-K31170746-001-01-6	QUGDTMONBLMLLD-UHFFFAOYSA-N	ANR-94	11805896.0	ADORA2A	trt	NA	CCOc1nc2c(=N)[nH]cnc2n1CC	InChI=1S/C9H13N5O/c1-3-14-8-6(7(10)11-5-12-8)13-9(14)15-4-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
-BRD-K57708067-001-01-3	NLSSUSRERAMBTA-UHFFFAOYSA-N	TFC-007	16040067.0	HPGDS	trt	NA	O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1	InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
-BRD-A48180038-003-24-3	HWHLPVGTWGOCJO-UHFFFAOYSA-N	trihexyphenidyl	5572.0	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5	trt	NA	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
-BRD-K64054020-001-02-7	KAQKFAOMNZTLHT-UHFFFAOYSA-N	epoprostenol	5282411.0	P2RY12|PTGER1|PTGER4|PTGIR|PTGIS	trt	NA	CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)
-BRD-K91456750-001-01-9	PYNXFZCZUAOOQC-UHFFFAOYSA-N	sacubitril	9811834.0	MME	trt	NA	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
-BRD-K07881437-001-03-8	KRBSMMVJJVHVCB-UHFFFAOYSA-N	danusertib	11442891.0	AURKA|AURKB|AURKC|FGFR1|NTRK1|RET|SLK	control	poscon_diverse	COC(C(=O)n1cc2[nH][nH]c(=NC(O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1ccccc1	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,16-17,23,25,28,33H,12-15H2,1-2H3,(H,27,29)
-BRD-K02490038-236-03-8	LPAHKJMGDSJDRG-UHFFFAOYSA-N	BQ-788	5311032.0	EDNRB	trt	NA	CCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)O	InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)
+BRD-A72351335-001-04-5	OJLOPKGSLYJEMD-UHFFFAOYSA-N	misoprostol	5282381	PTGER2|PTGER3|PTGER4|PTGIR	trt	NA	CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3
+BRD-K37385792-003-02-1	IKENVDNFQMCRTR-UHFFFAOYSA-N	conivaptan	151171	AVPR1A|AVPR2	trt	NA	Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
+BRD-A72483914-001-03-7	JVGBTTIJPBFLTE-UHFFFAOYSA-N	spiroxatrine	5268	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C|HTR1A|HTR2B	trt	NA	O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2	InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
+BRD-K69122748-001-10-1	TYNLGDBUJLVSMA-UHFFFAOYSA-N	diacerein	26248	IL1B	trt	NA	CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O	InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
+BRD-K36927236-001-36-7	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	glyburide	3488	ABCA1|ABCB11|ABCC8|ABCC9|CFTR|CPT1A|KCNJ1|KCNJ11|KCNJ5|KCNJ8|SLCO2B1	trt	NA	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
+BRD-K31170746-001-01-6	QUGDTMONBLMLLD-UHFFFAOYSA-N	ANR-94	11805896	ADORA2A	trt	NA	CCOc1nc2c(=N)[nH]cnc2n1CC	InChI=1S/C9H13N5O/c1-3-14-8-6(7(10)11-5-12-8)13-9(14)15-4-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
+BRD-K57708067-001-01-3	NLSSUSRERAMBTA-UHFFFAOYSA-N	TFC-007	16040067	HPGDS	trt	NA	O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1	InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
+BRD-A48180038-003-24-3	HWHLPVGTWGOCJO-UHFFFAOYSA-N	trihexyphenidyl	5572	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5	trt	NA	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
+BRD-K64054020-001-02-7	KAQKFAOMNZTLHT-UHFFFAOYSA-N	epoprostenol	5282411	P2RY12|PTGER1|PTGER4|PTGIR|PTGIS	trt	NA	CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)
+BRD-K91456750-001-01-9	PYNXFZCZUAOOQC-UHFFFAOYSA-N	sacubitril	9811834	MME	trt	NA	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
+BRD-K07881437-001-03-8	KRBSMMVJJVHVCB-UHFFFAOYSA-N	danusertib	11442891	AURKA|AURKB|AURKC|FGFR1|NTRK1|RET|SLK	control	poscon_diverse	COC(C(=O)n1cc2[nH][nH]c(=NC(O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1ccccc1	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,16-17,23,25,28,33H,12-15H2,1-2H3,(H,27,29)
+BRD-K02490038-236-03-8	LPAHKJMGDSJDRG-UHFFFAOYSA-N	BQ-788	5311032	EDNRB	trt	NA	CCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)O	InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)
 BRD-K54330070-001-19-6	QHKYPYXTTXKZST-UHFFFAOYSA-N	SB-202190	NA	AKT1|ALOX5|CHEK1|GSK3B|LCK|MAPK1|MAPK11|MAPK12|MAPK14|MAPK8|PRKCA|ROCK1|RPS6KB1|SGK1	control	poscon_orf	Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
-BRD-K25412176-001-01-9	AFJRDFWMXUECEW-UHFFFAOYSA-N	GSK2110183	46843057.0	AKT1|AKT2|AKT3	control	poscon_diverse	Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl	InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)
-BRD-K03155172-001-03-0	JFUIMTGOQCQTPF-UHFFFAOYSA-N	GSK3787	2800647.0	PPARD	trt	NA	O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	InChI=1S/C15H12ClF3N2O3S/c16-12-4-1-10(2-5-12)14(22)20-7-8-25(23,24)13-6-3-11(9-21-13)15(17,18)19/h1-6,9H,7-8H2,(H,20,22)
-BRD-K07442505-001-03-6	WRLVHADVOGFZOZ-UHFFFAOYSA-N	BAM7	5754137.0	BAX	trt	NA	CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O	InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
-BRD-K64800655-001-09-0	HUXYBQXJVXOMKX-UHFFFAOYSA-N	PHA-793887	46191454.0	CDK1|CDK2|CDK4|CDK5|CDK7|CDK9	control	poscon_diverse	CC(C)CC(=O)N=c1[nH][nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
-BRD-K26514105-001-01-7	FQUAFMNPXPXOJE-UHFFFAOYSA-N	GSK-37647	743974.0	FFAR4	trt	NA	COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3
-BRD-K21528677-001-04-4	ZMUSCGJNJYXJBP-UHFFFAOYSA-N	desonide	5311066.0	NR3C1|PLA2G1B	trt	NA	CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h5,7-8,15-17,19-20,25,27H,6,9-12H2,1-4H3
-BRD-K91188791-001-17-5	SRVFFFJZQVENJC-UHFFFAOYSA-N	aloxistatin	65663.0	CTSG	trt	NA	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)
-BRD-K32821942-001-22-1	LMEKQMALGUDUQG-UHFFFAOYSA-N	azathioprine	2265.0	HPRT1|IMPDH1|PPAT	trt	NA	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
-BRD-K33882852-003-02-8	ALBKMJDFBZVHAK-UHFFFAOYSA-N	ZK-93423	121926.0	GABRA1|GABRA2|GABRA3|GABRA5|GABRB2|GABRG2	control	poscon_diverse	CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
-BRD-K64890080-001-02-1	XQVVPGYIWAGRNI-UHFFFAOYSA-N	BI-2536	11364421.0	BRD4|PLK1|PLK2|PLK3	control	poscon_diverse	CCC1C(=O)N(C)c2c[nH]c(=Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
-BRD-K91535048-001-01-2	PFHDWRIVDDIFRP-UHFFFAOYSA-N	EI1	72199293.0	EZH2	control	poscon_cp	CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21	InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
-BRD-K67915505-001-01-2	WSMQUUGTQYPVPD-UHFFFAOYSA-N	NVP-HSP990	46216556.0	HSP90AA1|HSP90AB1	trt	NA	COc1cccc(-c2cc(F)ccc2C2Cc3[nH]c(=N)nc(C)c3C(=O)N2)n1	InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)
-BRD-K12102668-001-25-5	NOIIUHRQUVNIDD-UHFFFAOYSA-N	nialamide	4472.0	COMT|MAOA|MAOB	trt	NA	O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1	InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
-BRD-K49223707-001-01-0	YCYMCMYLORLIJX-UHFFFAOYSA-N	arundic-acid	208925.0	PTGS2|S100B	trt	NA	CCCCCCC(CCC)C(=O)O	InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
-BRD-K91822704-003-07-2	CKTSBUTUHBMZGZ-UHFFFAOYSA-N	torcitabine	13711.0	DCK|TK2	trt	NA	N=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)
-BRD-K68164687-001-01-6	QXRSDHAAWVKZLJ-UHFFFAOYSA-N	epothilone-b	129010071.0	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA4A|TUBA8|TUBB|TUBB1|TUBB3|TUBB4A|TUBB4B	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
-BRD-A00827783-001-24-6	KSCFJBIXMNOVSH-UHFFFAOYSA-N	dyphylline	3182.0	ADORA1|ADORA2A|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE7A|PDE7B	trt	NA	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
-BRD-K59632282-052-03-1	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinidine	441074.0	KCNA5|KCNA7|KCNH1|KCNH2|KCNH5|KCNK1|KCNK6|SCN5A|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
-BRD-K50055394-001-03-6	NBHPRWLFLUBAIE-UHFFFAOYSA-N	halopemide	65490.0	PLD1|PLD2	trt	NA	O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1	InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
-BRD-A36217750-001-16-3	AUMHDRMJJNZTPB-UHFFFAOYSA-N	sulfinpyrazone	5342.0	ABCC1|ABCC2|FPR1|SLC22A12	trt	NA	O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2
-BRD-K93942811-001-01-3	VUIRVWPJNKZOSS-UHFFFAOYSA-N	ML-323	60167849.0	USP1	control	poscon_cp	Cc1c[nH]c(-c2ccccc2C(C)C)nc1=NCc1ccc(-n2ccnn2)cc1	InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
-BRD-A08187463-001-12-9	ODUOJXZPIYUATO-UHFFFAOYSA-N	racecadotril	107751.0	MME	trt	NA	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
-BRD-K84266862-001-03-2	IFIUFCJFLGCQPH-UHFFFAOYSA-N	BRL-50481	2921148.0	PDE7A|PDE7B	trt	NA	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C	InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
-BRD-K36660044-001-24-2	MXJWRABVEGLYDG-UHFFFAOYSA-N	bufexamac	2466.0	HDAC10|HDAC6	trt	NA	CCCCOc1ccc(CC(O)=NO)cc1	InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
-BRD-K42352790-001-05-3	LGEQQWMQCRIYKG-UHFFFAOYSA-N	anandamide	5281969.0	CACNA1G|CACNA1H|CACNA1I|CNR1|CNR2|GLRA1|GPR18|GPR55|KCNA2|KCNK3|KCNK9|TRPM8|TRPV1	trt	NA	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)
-BRD-K49350383-001-13-7	WYWHKKSPHMUBEB-UHFFFAOYSA-N	thioguanine	2723601.0	IMPDH1|IMPDH2	control	poscon_diverse	N=c1[nH]c(=S)c2[nH]cnc2[nH]1	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
-BRD-K53234107-001-01-6	QESQGTFWEQMCMH-UHFFFAOYSA-N	IWP-L6	71601111.0	PORCN	trt	NA	O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N=c1ccc(-c2ccccc2)c[nH]1	InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
-BRD-K29322660-001-01-9	HGVDHZBSSITLCT-UHFFFAOYSA-N	edoxaban	49822384.0	F10	trt	NA	CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)N=c3ccc(Cl)c[nH]3)sc2C1	InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
-BRD-K41599323-001-02-3	DHMTURDWPRKSOA-UHFFFAOYSA-N	lonafarnib	148195.0	FNTA|HRAS|KRAS|NRAS	control	poscon_diverse	NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)
-BRD-K44771174-066-01-0	UMUPQWIGCOZEOY-UHFFFAOYSA-N	ibutamoren	178024.0	GHR|GHSR	trt	NA	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
-BRD-K14681867-001-01-6	NHXLMOGPVYXJNR-UHFFFAOYSA-N	somatostatin	101826531.0	OPRD1|OPRM1|SSTR1|SSTR2|SSTR3|SSTR4|SSTR5	trt	NA	CC(N)C(=O)NCC(=O)NC1CSSCC(C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC1=O	InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
-BRD-K01666412-001-02-0	ONIBWKKTOPOVIA-UHFFFAOYSA-N	L-proline	145742.0	EPRS|L3HYPDH|P3H1|P3H2|P3H3|P4HA1|P4HA2|PARS2|PPIA|PPIB|PPIC|PPIF|PPIG|PPIH|PRODH|PROSC|PYCR1|PYCR2|PYCRL|SLC6A14|SLC6A7	trt	NA	O=C(O)C1CCCN1	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
-BRD-K80451230-051-02-6	BDNFQGRSKSQXRI-UHFFFAOYSA-N	zamifenacin	3086618.0	CHRM3	trt	NA	c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2
-BRD-K60476892-001-16-1	OQQVFCKUDYMWGV-UHFFFAOYSA-N	YC-1	5712.0	GUCY1A2|GUCY1A3|GUCY1B3|HIF1A	trt	NA	OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
-BRD-K24283677-001-01-9	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	71571526.0	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
-BRD-K03109492-001-02-2	DUKQPWDVIZDABV-UHFFFAOYSA-N	NSC-663284	379077.0	CDC25A|CDC25B|CDC25C	trt	NA	O=C1C(=NCCN2CCOCC2)C(Cl)C(=O)c2cccnc21	InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,11H,4-9H2
-BRD-K80666802-003-01-0	QWJOPXDAQCDRRM-UHFFFAOYSA-N	CYM-50358	53358422.0	S1PR4	trt	NA	Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1	InChI=1S/C20H18Cl2N2O2/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9H,10,23H2,1-2H3,(H,24,25)
-BRD-K70778732-003-27-5	PHLBKPHSAVXXEF-UHFFFAOYSA-N	trazodone	5533.0	ADRA1A|ADRA2A|HRH1|HTR1A|HTR2A|HTR2B|HTR2C|SLC6A4	trt	NA	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
+BRD-K25412176-001-01-9	AFJRDFWMXUECEW-UHFFFAOYSA-N	GSK2110183	46843057	AKT1|AKT2|AKT3	control	poscon_diverse	Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl	InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)
+BRD-K03155172-001-03-0	JFUIMTGOQCQTPF-UHFFFAOYSA-N	GSK3787	2800647	PPARD	trt	NA	O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	InChI=1S/C15H12ClF3N2O3S/c16-12-4-1-10(2-5-12)14(22)20-7-8-25(23,24)13-6-3-11(9-21-13)15(17,18)19/h1-6,9H,7-8H2,(H,20,22)
+BRD-K07442505-001-03-6	WRLVHADVOGFZOZ-UHFFFAOYSA-N	BAM7	5754137	BAX	trt	NA	CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O	InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
+BRD-K64800655-001-09-0	HUXYBQXJVXOMKX-UHFFFAOYSA-N	PHA-793887	46191454	CDK1|CDK2|CDK4|CDK5|CDK7|CDK9	control	poscon_diverse	CC(C)CC(=O)N=c1[nH][nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
+BRD-K26514105-001-01-7	FQUAFMNPXPXOJE-UHFFFAOYSA-N	GSK-37647	743974	FFAR4	trt	NA	COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3
+BRD-K21528677-001-04-4	ZMUSCGJNJYXJBP-UHFFFAOYSA-N	desonide	5311066	NR3C1|PLA2G1B	trt	NA	CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h5,7-8,15-17,19-20,25,27H,6,9-12H2,1-4H3
+BRD-K91188791-001-17-5	SRVFFFJZQVENJC-UHFFFAOYSA-N	aloxistatin	65663	CTSG	trt	NA	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)
+BRD-K32821942-001-22-1	LMEKQMALGUDUQG-UHFFFAOYSA-N	azathioprine	2265	HPRT1|IMPDH1|PPAT	trt	NA	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
+BRD-K33882852-003-02-8	ALBKMJDFBZVHAK-UHFFFAOYSA-N	ZK-93423	121926	GABRA1|GABRA2|GABRA3|GABRA5|GABRB2|GABRG2	control	poscon_diverse	CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
+BRD-K64890080-001-02-1	XQVVPGYIWAGRNI-UHFFFAOYSA-N	BI-2536	11364421	BRD4|PLK1|PLK2|PLK3	control	poscon_diverse	CCC1C(=O)N(C)c2c[nH]c(=Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
+BRD-K91535048-001-01-2	PFHDWRIVDDIFRP-UHFFFAOYSA-N	EI1	72199293	EZH2	control	poscon_cp	CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21	InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
+BRD-K67915505-001-01-2	WSMQUUGTQYPVPD-UHFFFAOYSA-N	NVP-HSP990	46216556	HSP90AA1|HSP90AB1	trt	NA	COc1cccc(-c2cc(F)ccc2C2Cc3[nH]c(=N)nc(C)c3C(=O)N2)n1	InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)
+BRD-K12102668-001-25-5	NOIIUHRQUVNIDD-UHFFFAOYSA-N	nialamide	4472	COMT|MAOA|MAOB	trt	NA	O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1	InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
+BRD-K49223707-001-01-0	YCYMCMYLORLIJX-UHFFFAOYSA-N	arundic-acid	208925	PTGS2|S100B	trt	NA	CCCCCCC(CCC)C(=O)O	InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
+BRD-K91822704-003-07-2	CKTSBUTUHBMZGZ-UHFFFAOYSA-N	torcitabine	13711	DCK|TK2	trt	NA	N=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)
+BRD-K68164687-001-01-6	QXRSDHAAWVKZLJ-UHFFFAOYSA-N	epothilone-b	129010071	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA4A|TUBA8|TUBB|TUBB1|TUBB3|TUBB4A|TUBB4B	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
+BRD-A00827783-001-24-6	KSCFJBIXMNOVSH-UHFFFAOYSA-N	dyphylline	3182	ADORA1|ADORA2A|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE7A|PDE7B	trt	NA	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
+BRD-K59632282-052-03-1	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinidine	441074	KCNA5|KCNA7|KCNH1|KCNH2|KCNH5|KCNK1|KCNK6|SCN5A|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
+BRD-K50055394-001-03-6	NBHPRWLFLUBAIE-UHFFFAOYSA-N	halopemide	65490	PLD1|PLD2	trt	NA	O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1	InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
+BRD-A36217750-001-16-3	AUMHDRMJJNZTPB-UHFFFAOYSA-N	sulfinpyrazone	5342	ABCC1|ABCC2|FPR1|SLC22A12	trt	NA	O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2
+BRD-K93942811-001-01-3	VUIRVWPJNKZOSS-UHFFFAOYSA-N	ML-323	60167849	USP1	control	poscon_cp	Cc1c[nH]c(-c2ccccc2C(C)C)nc1=NCc1ccc(-n2ccnn2)cc1	InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
+BRD-A08187463-001-12-9	ODUOJXZPIYUATO-UHFFFAOYSA-N	racecadotril	107751	MME	trt	NA	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
+BRD-K84266862-001-03-2	IFIUFCJFLGCQPH-UHFFFAOYSA-N	BRL-50481	2921148	PDE7A|PDE7B	trt	NA	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C	InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
+BRD-K36660044-001-24-2	MXJWRABVEGLYDG-UHFFFAOYSA-N	bufexamac	2466	HDAC10|HDAC6	trt	NA	CCCCOc1ccc(CC(O)=NO)cc1	InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
+BRD-K42352790-001-05-3	LGEQQWMQCRIYKG-UHFFFAOYSA-N	anandamide	5281969	CACNA1G|CACNA1H|CACNA1I|CNR1|CNR2|GLRA1|GPR18|GPR55|KCNA2|KCNK3|KCNK9|TRPM8|TRPV1	trt	NA	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)
+BRD-K49350383-001-13-7	WYWHKKSPHMUBEB-UHFFFAOYSA-N	thioguanine	2723601	IMPDH1|IMPDH2	control	poscon_diverse	N=c1[nH]c(=S)c2[nH]cnc2[nH]1	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
+BRD-K53234107-001-01-6	QESQGTFWEQMCMH-UHFFFAOYSA-N	IWP-L6	71601111	PORCN	trt	NA	O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N=c1ccc(-c2ccccc2)c[nH]1	InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
+BRD-K29322660-001-01-9	HGVDHZBSSITLCT-UHFFFAOYSA-N	edoxaban	49822384	F10	trt	NA	CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)N=c3ccc(Cl)c[nH]3)sc2C1	InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
+BRD-K41599323-001-02-3	DHMTURDWPRKSOA-UHFFFAOYSA-N	lonafarnib	148195	FNTA|HRAS|KRAS|NRAS	control	poscon_diverse	NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)
+BRD-K44771174-066-01-0	UMUPQWIGCOZEOY-UHFFFAOYSA-N	ibutamoren	178024	GHR|GHSR	trt	NA	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
+BRD-K14681867-001-01-6	NHXLMOGPVYXJNR-UHFFFAOYSA-N	somatostatin	101826531	OPRD1|OPRM1|SSTR1|SSTR2|SSTR3|SSTR4|SSTR5	trt	NA	CC(N)C(=O)NCC(=O)NC1CSSCC(C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC1=O	InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
+BRD-K01666412-001-02-0	ONIBWKKTOPOVIA-UHFFFAOYSA-N	L-proline	145742	EPRS|L3HYPDH|P3H1|P3H2|P3H3|P4HA1|P4HA2|PARS2|PPIA|PPIB|PPIC|PPIF|PPIG|PPIH|PRODH|PROSC|PYCR1|PYCR2|PYCRL|SLC6A14|SLC6A7	trt	NA	O=C(O)C1CCCN1	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
+BRD-K80451230-051-02-6	BDNFQGRSKSQXRI-UHFFFAOYSA-N	zamifenacin	3086618	CHRM3	trt	NA	c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2
+BRD-K60476892-001-16-1	OQQVFCKUDYMWGV-UHFFFAOYSA-N	YC-1	5712	GUCY1A2|GUCY1A3|GUCY1B3|HIF1A	trt	NA	OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
+BRD-K24283677-001-01-9	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	71571526	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
+BRD-K03109492-001-02-2	DUKQPWDVIZDABV-UHFFFAOYSA-N	NSC-663284	379077	CDC25A|CDC25B|CDC25C	trt	NA	O=C1C(=NCCN2CCOCC2)C(Cl)C(=O)c2cccnc21	InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,11H,4-9H2
+BRD-K80666802-003-01-0	QWJOPXDAQCDRRM-UHFFFAOYSA-N	CYM-50358	53358422	S1PR4	trt	NA	Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1	InChI=1S/C20H18Cl2N2O2/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9H,10,23H2,1-2H3,(H,24,25)
+BRD-K70778732-003-27-5	PHLBKPHSAVXXEF-UHFFFAOYSA-N	trazodone	5533	ADRA1A|ADRA2A|HRH1|HTR1A|HTR2A|HTR2B|HTR2C|SLC6A4	trt	NA	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
 BRD-K10670311-001-17-1	NCEXYHBECQHGNR-UHFFFAOYSA-N	sulfasalazine	NA	ACAT1|ALOX5|CHUK|IKBKB|PLA2G1B|PPARG|PTGS1|PTGS2|SLC46A1|SLC7A11|TBXAS1	trt	NA	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)N=c3cccc[nH]3)cc2)ccc1O	InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
-BRD-K29791386-001-01-8	DSLRVRBSNLHVBH-UHFFFAOYSA-N	2,5-furandimethanol	74663.0	HBB	trt	NA	OCc1ccc(CO)o1	InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
-BRD-K48722258-300-11-0	QVZCXCJXTMIDME-UHFFFAOYSA-N	dilazep	3074.0	SLC29A1	trt	NA	COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
-BRD-A30815329-001-12-1	HAQDEJPEAKWAAM-UHFFFAOYSA-N	felodipine	3333.0	CACNA1C|CACNA1D|CACNA1F|CACNA1H|CACNA1S|CACNA2D1|CACNA2D2|CACNB2|CALM1|CFTR|NR3C2|PDE1A|PDE1B|TNNC1|TNNC2	trt	NA	CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
-BRD-A99888680-001-05-3	PMXMIIMHBWHSKN-UHFFFAOYSA-N	paliperidone	115237.0	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CYP2D6|CYP3A4|CYP3A5|DRD1|DRD2|DRD3|DRD4|HRH1|HTR1A|HTR1D|HTR2A|HTR2C	trt	NA	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
-BRD-K50836978-001-03-3	PMXCMJLOPOFPBT-UHFFFAOYSA-N	purvalanol-a	456214.0	CDK1|CDK2|CDK4|CDK5|CSNK1G3|RPS6KA1|SRC	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cccc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
-BRD-K77220725-003-01-5	GYYRMJMXXLJZAB-UHFFFAOYSA-N	Ro-1138452	9839644.0	PTGIR	trt	NA	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)
-BRD-A89164055-001-03-3	LXANPKRCLVQAOG-UHFFFAOYSA-N	sorbinil	5252.0	AKR1B1	trt	NA	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1	InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)
-BRD-K89517477-001-01-4	CQKBSRPVZZLCJE-UHFFFAOYSA-N	TC-S-7004	57523919.0	DYRK1A|DYRK1B	control	poscon_cp	COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1	InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
-BRD-A24122750-001-03-7	JYLNVJYYQQXNEK-UHFFFAOYSA-N	saclofen	122150.0	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CS(=O)(=O)O)c1ccc(Cl)cc1	InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
-BRD-K70463136-001-01-5	CDJNNOJINJAXPV-UHFFFAOYSA-N	BAY-87-2243	67377767.0	HIF1A	trt	NA	Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1	InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3
-BRD-K16444452-001-09-1	ZJVFLBOZORBYFE-UHFFFAOYSA-N	ibudilast	3671.0	IL1B|IL6|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE5A	trt	NA	CC(C)C(=O)c1c(C(C)C)nn2ccccc12	InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
-BRD-K05531427-001-01-7	VSVFLGPUZJTBSD-UHFFFAOYSA-N	briciclib	11248490.0	CCND1	trt	NA	COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[PH](=O)(=O)O)c2)c(OC)c1	InChI=1S/C19H22O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H,20,21,22)
-BRD-K77087341-001-02-4	UPWGQKDVAURUGE-UHFFFAOYSA-N	2-Oleoylglycerol	5319879.0	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3
-BRD-K61688984-001-02-9	BLVQHYHDYFTPDV-UHFFFAOYSA-N	RGFP966	56650312.0	HDAC3	control	poscon_cp	Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1	InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)
-BRD-K03406345-001-21-1	NMUSYJAQQFHJEW-UHFFFAOYSA-N	azacitidine	9444.0	DNMT1|DNMT3A	control	poscon_diverse	N=c1ncn(C2OC(CO)C(O)C2O)c(=O)[nH]1	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)
-BRD-K60150510-001-15-6	SQMWSBKSHWARHU-UHFFFAOYSA-N	N6-cyclopentyladenosine	657378.0	ADORA1|ADORA2A|ADORA2B|ADORA3|SLC29A1	trt	NA	OCC1OC(n2cnc3c(=NC4CCCC4)[nH]cnc32)C(O)C1O	InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)
-BRD-K16803204-001-01-6	RIJLVEAXPNLDTC-UHFFFAOYSA-N	filgotinib	49831257.0	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	O=C(N=c1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2[nH]1)C1CC1	InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
-BRD-K76037122-001-02-5	ZRALSGWEFCBTJO-UHFFFAOYSA-N	guanidine	3520.0	ALDH2|DLG4|GAMT|RNASE1	trt	NA	N=C(N)N	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
-BRD-K23913458-001-20-7	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	coumarin	323.0	CA1|CA12|CA14|CA2|CA4|CA6|CA9|CYP2A6	trt	NA	O=c1ccc2ccccc2o1	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
-BRD-K73789395-001-09-9	PYEFPDQFAZNXLI-UHFFFAOYSA-N	ZM-336372	5730.0	BRAF|LCK|MAPK14|RAF1	control	poscon_orf	Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1	InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)
-BRD-K76792669-001-08-1	KRKNYBCHXYNGOX-UHFFFAOYSA-N	citric-acid	19782904.0	AKR1B1|ANG|APRT|BHMT|C8G|CA4|CPB1|CS|CTDSP1|GNMT|HGS|HS3ST3A1|IL4I1|ITPA|LSM6|MDH2|MIF|PDE5A|PKD2L1|PLEKHA1|RNASE1|RNASE3|SRC|TNFSF13B|UCK2	trt	NA	O=C(O)CC(O)(CC(=O)O)C(=O)O	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
-BRD-K26970495-001-02-7	VFSVKVQMZDJFQX-UHFFFAOYSA-N	CCG-63802	6057678.0	RGS4	trt	NA	Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)c1	InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3
-BRD-A74391928-051-03-9	ALOBUEHUHMBRLE-UHFFFAOYSA-N	ibutilide	60753.0	CACNA1C|CACNA2D1|CACNB1|CACNG1|KCNH2|KCNH6|KCNH7|KCNJ11|KCNK1|KCNK6	trt	NA	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3
-BRD-K82818427-001-04-8	XFILPEOLDIKJHX-UHFFFAOYSA-N	batimastat	5362422.0	ADAM28|ADAMTS5|MMP12|MMP16|MMP2|MMP8	trt	NA	CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(O)=NO	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
-BRD-K26989966-001-04-3	DPJNKUOXBZSZAI-UHFFFAOYSA-N	UNC1999	72551585.0	EZH2	control	poscon_cp	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C	InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
-BRD-K83896451-001-06-7	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	glutamine-(l)	5961.0	CTPS1|GLUL|GPRC6A|PPAT	trt	NA	NC(=O)CCC(N)C(=O)O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
-BRD-K62810658-001-11-4	QFWCYNPOPKQOKV-UHFFFAOYSA-N	PD-98059	4713.0	AKT1|CHEK1|GSK3B|LCK|MAP2K1|MAPK1|MAPK11|MAPK12|MAPK14|MAPK8|PRKCA|RAF1|ROCK1|RPS6KB1|SGK1	control	poscon_orf	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
-BRD-K01825690-065-01-9	PZBPKYOVPCNPJY-UHFFFAOYSA-N	enilconazole	37175.0	CYP19A1|CYP1A2|CYP2B6|CYP2C9|CYP2J2|CYP3A4|CYP3A5|NR1I2|PPARA|PTGER2	trt	NA	C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
-BRD-K75390981-300-04-9	PHSPJQZRQAJPPF-UHFFFAOYSA-N	N-alpha-Methylhistamine-dihydrochloride	912.0	HRH4	trt	NA	CNCCc1c[nH]cn1	InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
-BRD-K38272302-001-02-7	MNYJJHBAEYKXEG-UHFFFAOYSA-N	GK921	56682080.0	TGM2	trt	NA	C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1	InChI=1S/C21H20N4O/c1-2-7-17(8-3-1)10-11-19-21(26-16-15-25-13-4-5-14-25)24-18-9-6-12-22-20(18)23-19/h1-3,6-9,12H,4-5,13-16H2
-BRD-A84687895-001-03-2	KJWGEXJCWCYEMI-UHFFFAOYSA-N	nilvadipine	4494.0	CACNA1C|CACNA1D|CACNA1S|CACNA2D1|CACNA2D3|CACNB2	trt	NA	COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,15-16H,1-4H3
-BRD-K15819326-001-01-6	JVCWPUFNLFSKFS-UHFFFAOYSA-N	AC-710	54760053.0	CSF1R|FLT3|KIT|PDGFRA|PDGFRB	trt	NA	CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2)CC1(C)C	InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
-BRD-A93477898-001-04-2	NGTDJJKTGRNNAU-UHFFFAOYSA-N	PETCM	224859.0	CASP3	trt	NA	OC(Cc1ccncc1)C(Cl)(Cl)Cl	InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
-BRD-K86525559-001-07-8	IAYGCINLNONXHY-UHFFFAOYSA-N	AZD7762	11152667.0	CHEK1|CHEK2	control	poscon_diverse	NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)
-BRD-K36016295-001-05-2	SCELLOWTHJGVIC-UHFFFAOYSA-N	KU-60019	15953870.0	ATM	trt	NA	CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1	InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)
-BRD-K06674495-334-04-0	MQQNFDZXWVTQEH-UHFFFAOYSA-N	nafamostat	4413.0	ASIC1|ASIC2|ASIC3|C1R|PRSS1|TPSAB1|TRPM7	trt	NA	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
-BRD-K50498985-001-03-3	SZBGQDXLNMELTB-UHFFFAOYSA-N	taladegib	49848070.0	DHH|IHH|SMO	trt	NA	CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
-BRD-K52960356-001-13-0	VGZSUPCWNCWDAN-UHFFFAOYSA-N	acetohexamide	1989.0	ABCC8|KCNJ1|KCNJ10|KCNJ11	trt	NA	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
-BRD-A69651145-003-11-4	ZZZRUAITSXLWBH-UHFFFAOYSA-N	minocycline	54575046.0	ALOX5|CASP1|CASP3|CYCS|IL1B|MMP9|VEGFA	trt	NA	CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)
-BRD-K84783599-001-01-0	WXXSNCNJFUAIDG-UHFFFAOYSA-N	riociguat	11304743.0	GUCY1A2|GUCY1A3|GUCY1B2|GUCY1B3	trt	NA	COC(=O)N(C)c1c(N)[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nc1=N	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
-BRD-K76908866-001-07-6	LLVZBTWPGQVVLW-UHFFFAOYSA-N	CP-724714	9874913.0	ERBB2	control	poscon_cp	COCC(=O)NCC=Cc1ccc2[nH]cnc(=Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)
+BRD-K29791386-001-01-8	DSLRVRBSNLHVBH-UHFFFAOYSA-N	2,5-furandimethanol	74663	HBB	trt	NA	OCc1ccc(CO)o1	InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
+BRD-K48722258-300-11-0	QVZCXCJXTMIDME-UHFFFAOYSA-N	dilazep	3074	SLC29A1	trt	NA	COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
+BRD-A30815329-001-12-1	HAQDEJPEAKWAAM-UHFFFAOYSA-N	felodipine	3333	CACNA1C|CACNA1D|CACNA1F|CACNA1H|CACNA1S|CACNA2D1|CACNA2D2|CACNB2|CALM1|CFTR|NR3C2|PDE1A|PDE1B|TNNC1|TNNC2	trt	NA	CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
+BRD-A99888680-001-05-3	PMXMIIMHBWHSKN-UHFFFAOYSA-N	paliperidone	115237	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CYP2D6|CYP3A4|CYP3A5|DRD1|DRD2|DRD3|DRD4|HRH1|HTR1A|HTR1D|HTR2A|HTR2C	trt	NA	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
+BRD-K50836978-001-03-3	PMXCMJLOPOFPBT-UHFFFAOYSA-N	purvalanol-a	456214	CDK1|CDK2|CDK4|CDK5|CSNK1G3|RPS6KA1|SRC	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cccc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
+BRD-K77220725-003-01-5	GYYRMJMXXLJZAB-UHFFFAOYSA-N	Ro-1138452	9839644	PTGIR	trt	NA	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)
+BRD-A89164055-001-03-3	LXANPKRCLVQAOG-UHFFFAOYSA-N	sorbinil	5252	AKR1B1	trt	NA	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1	InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)
+BRD-K89517477-001-01-4	CQKBSRPVZZLCJE-UHFFFAOYSA-N	TC-S-7004	57523919	DYRK1A|DYRK1B	control	poscon_cp	COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1	InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
+BRD-A24122750-001-03-7	JYLNVJYYQQXNEK-UHFFFAOYSA-N	saclofen	122150	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CS(=O)(=O)O)c1ccc(Cl)cc1	InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
+BRD-K70463136-001-01-5	CDJNNOJINJAXPV-UHFFFAOYSA-N	BAY-87-2243	67377767	HIF1A	trt	NA	Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1	InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3
+BRD-K16444452-001-09-1	ZJVFLBOZORBYFE-UHFFFAOYSA-N	ibudilast	3671	IL1B|IL6|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE5A	trt	NA	CC(C)C(=O)c1c(C(C)C)nn2ccccc12	InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
+BRD-K05531427-001-01-7	VSVFLGPUZJTBSD-UHFFFAOYSA-N	briciclib	11248490	CCND1	trt	NA	COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[PH](=O)(=O)O)c2)c(OC)c1	InChI=1S/C19H22O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H,20,21,22)
+BRD-K77087341-001-02-4	UPWGQKDVAURUGE-UHFFFAOYSA-N	2-Oleoylglycerol	5319879	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3
+BRD-K61688984-001-02-9	BLVQHYHDYFTPDV-UHFFFAOYSA-N	RGFP966	56650312	HDAC3	control	poscon_cp	Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1	InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)
+BRD-K03406345-001-21-1	NMUSYJAQQFHJEW-UHFFFAOYSA-N	azacitidine	9444	DNMT1|DNMT3A	control	poscon_diverse	N=c1ncn(C2OC(CO)C(O)C2O)c(=O)[nH]1	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)
+BRD-K60150510-001-15-6	SQMWSBKSHWARHU-UHFFFAOYSA-N	N6-cyclopentyladenosine	657378	ADORA1|ADORA2A|ADORA2B|ADORA3|SLC29A1	trt	NA	OCC1OC(n2cnc3c(=NC4CCCC4)[nH]cnc32)C(O)C1O	InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)
+BRD-K16803204-001-01-6	RIJLVEAXPNLDTC-UHFFFAOYSA-N	filgotinib	49831257	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	O=C(N=c1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2[nH]1)C1CC1	InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
+BRD-K76037122-001-02-5	ZRALSGWEFCBTJO-UHFFFAOYSA-N	guanidine	3520	ALDH2|DLG4|GAMT|RNASE1	trt	NA	N=C(N)N	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
+BRD-K23913458-001-20-7	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	coumarin	323	CA1|CA12|CA14|CA2|CA4|CA6|CA9|CYP2A6	trt	NA	O=c1ccc2ccccc2o1	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
+BRD-K73789395-001-09-9	PYEFPDQFAZNXLI-UHFFFAOYSA-N	ZM-336372	5730	BRAF|LCK|MAPK14|RAF1	control	poscon_orf	Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1	InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)
+BRD-K76792669-001-08-1	KRKNYBCHXYNGOX-UHFFFAOYSA-N	citric-acid	19782904	AKR1B1|ANG|APRT|BHMT|C8G|CA4|CPB1|CS|CTDSP1|GNMT|HGS|HS3ST3A1|IL4I1|ITPA|LSM6|MDH2|MIF|PDE5A|PKD2L1|PLEKHA1|RNASE1|RNASE3|SRC|TNFSF13B|UCK2	trt	NA	O=C(O)CC(O)(CC(=O)O)C(=O)O	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
+BRD-K26970495-001-02-7	VFSVKVQMZDJFQX-UHFFFAOYSA-N	CCG-63802	6057678	RGS4	trt	NA	Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)c1	InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3
+BRD-A74391928-051-03-9	ALOBUEHUHMBRLE-UHFFFAOYSA-N	ibutilide	60753	CACNA1C|CACNA2D1|CACNB1|CACNG1|KCNH2|KCNH6|KCNH7|KCNJ11|KCNK1|KCNK6	trt	NA	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3
+BRD-K82818427-001-04-8	XFILPEOLDIKJHX-UHFFFAOYSA-N	batimastat	5362422	ADAM28|ADAMTS5|MMP12|MMP16|MMP2|MMP8	trt	NA	CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(O)=NO	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
+BRD-K26989966-001-04-3	DPJNKUOXBZSZAI-UHFFFAOYSA-N	UNC1999	72551585	EZH2	control	poscon_cp	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C	InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
+BRD-K83896451-001-06-7	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	glutamine-(l)	5961	CTPS1|GLUL|GPRC6A|PPAT	trt	NA	NC(=O)CCC(N)C(=O)O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
+BRD-K62810658-001-11-4	QFWCYNPOPKQOKV-UHFFFAOYSA-N	PD-98059	4713	AKT1|CHEK1|GSK3B|LCK|MAP2K1|MAPK1|MAPK11|MAPK12|MAPK14|MAPK8|PRKCA|RAF1|ROCK1|RPS6KB1|SGK1	control	poscon_orf	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
+BRD-K01825690-065-01-9	PZBPKYOVPCNPJY-UHFFFAOYSA-N	enilconazole	37175	CYP19A1|CYP1A2|CYP2B6|CYP2C9|CYP2J2|CYP3A4|CYP3A5|NR1I2|PPARA|PTGER2	trt	NA	C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
+BRD-K75390981-300-04-9	PHSPJQZRQAJPPF-UHFFFAOYSA-N	N-alpha-Methylhistamine-dihydrochloride	912	HRH4	trt	NA	CNCCc1c[nH]cn1	InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
+BRD-K38272302-001-02-7	MNYJJHBAEYKXEG-UHFFFAOYSA-N	GK921	56682080	TGM2	trt	NA	C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1	InChI=1S/C21H20N4O/c1-2-7-17(8-3-1)10-11-19-21(26-16-15-25-13-4-5-14-25)24-18-9-6-12-22-20(18)23-19/h1-3,6-9,12H,4-5,13-16H2
+BRD-A84687895-001-03-2	KJWGEXJCWCYEMI-UHFFFAOYSA-N	nilvadipine	4494	CACNA1C|CACNA1D|CACNA1S|CACNA2D1|CACNA2D3|CACNB2	trt	NA	COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,15-16H,1-4H3
+BRD-K15819326-001-01-6	JVCWPUFNLFSKFS-UHFFFAOYSA-N	AC-710	54760053	CSF1R|FLT3|KIT|PDGFRA|PDGFRB	trt	NA	CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2)CC1(C)C	InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
+BRD-A93477898-001-04-2	NGTDJJKTGRNNAU-UHFFFAOYSA-N	PETCM	224859	CASP3	trt	NA	OC(Cc1ccncc1)C(Cl)(Cl)Cl	InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
+BRD-K86525559-001-07-8	IAYGCINLNONXHY-UHFFFAOYSA-N	AZD7762	11152667	CHEK1|CHEK2	control	poscon_diverse	NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)
+BRD-K36016295-001-05-2	SCELLOWTHJGVIC-UHFFFAOYSA-N	KU-60019	15953870	ATM	trt	NA	CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1	InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)
+BRD-K06674495-334-04-0	MQQNFDZXWVTQEH-UHFFFAOYSA-N	nafamostat	4413	ASIC1|ASIC2|ASIC3|C1R|PRSS1|TPSAB1|TRPM7	trt	NA	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
+BRD-K50498985-001-03-3	SZBGQDXLNMELTB-UHFFFAOYSA-N	taladegib	49848070	DHH|IHH|SMO	trt	NA	CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
+BRD-K52960356-001-13-0	VGZSUPCWNCWDAN-UHFFFAOYSA-N	acetohexamide	1989	ABCC8|KCNJ1|KCNJ10|KCNJ11	trt	NA	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
+BRD-A69651145-003-11-4	ZZZRUAITSXLWBH-UHFFFAOYSA-N	minocycline	54575046	ALOX5|CASP1|CASP3|CYCS|IL1B|MMP9|VEGFA	trt	NA	CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)
+BRD-K84783599-001-01-0	WXXSNCNJFUAIDG-UHFFFAOYSA-N	riociguat	11304743	GUCY1A2|GUCY1A3|GUCY1B2|GUCY1B3	trt	NA	COC(=O)N(C)c1c(N)[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nc1=N	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
+BRD-K76908866-001-07-6	LLVZBTWPGQVVLW-UHFFFAOYSA-N	CP-724714	9874913	ERBB2	control	poscon_cp	COCC(=O)NCC=Cc1ccc2[nH]cnc(=Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)
 BRD-K38852836-001-04-9	RVAQIUULWULRNW-UHFFFAOYSA-N	ganetespib	NA	HSP90AA1	control	poscon_diverse	CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
-BRD-K80935598-001-01-1	ZYVXTMKTGDARKR-UHFFFAOYSA-N	AZ191	72716071.0	DYRK1B	control	poscon_cp	COc1cc(N2CCN(C)CC2)ccc1N=c1nc(-c2cn(C)c3cnccc23)cc[nH]1	InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
-BRD-A18763547-300-06-3	KUUJEXLRLIPQQJ-UHFFFAOYSA-N	BAX-channel-blocker	2729027.0	BAX	trt	NA	OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	InChI=1S/C19H21Br2N3O/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23/h1-4,9-10,15,22,25H,5-8,11-12H2
-BRD-K32730239-001-01-0	NQQBNZBOOHHVQP-UHFFFAOYSA-N	SU3327	11837140.0	MAPK8	trt	NA	N=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)s1	InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
-BRD-A64173453-015-03-1	JDKKNQACNITFEA-UHFFFAOYSA-N	octreotide	383414.0	SSTR1|SSTR2|SSTR3|SSTR5	trt	NA	CC(=O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(CO)C(C)O)NC1O	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28,34,36-42,49,52,58,60-61,69H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,59,64)
-BRD-K09338665-001-08-9	KBPLFHHGFOOTCA-UHFFFAOYSA-N	1-octanol	957.0	GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1	trt	NA	CCCCCCCCO	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
-BRD-K64034691-001-01-9	WDENQIQQYWYTPO-UHFFFAOYSA-N	acalabrutinib	71226662.0	BTK	trt	NA	CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)N=c3cccc[nH]3)cc2)c2c(=N)[nH]ccn12	InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)
-BRD-K38512030-001-01-7	HJYYPODYNSCCOU-UHFFFAOYSA-N	rifamycin	6324616.0	SLCO1A2|SLCO1B1|SLCO1B3|SLCO2B1	trt	NA	COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)
-BRD-K74514084-003-09-2	CUIHSIWYWATEQL-UHFFFAOYSA-N	pazopanib	10113978.0	CSF1R|FGF1|FGFR1|FGFR3|FLT1|FLT4|ITK|KDR|KIT|PDGFRA|PDGFRB|SH2B3	trt	NA	Cc1ccc(N=c2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH]2)cc1S(N)(=O)=O	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
-BRD-K19333160-001-01-3	GDVRVPIXWXOKQO-UHFFFAOYSA-N	RKI-1447	60138149.0	CDC42BPA|DMPK|LIMK1|MYLK|PAK1|PKN1|ROCK1|ROCK2	control	poscon_cp	O=C(N=c1[nH]c(-c2ccncc2)cs1)NCc1cccc(O)c1	InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
-BRD-K97091514-001-11-4	GVJHHUAWPYXKBD-UHFFFAOYSA-N	vitamin-E	14985.0	ALOX5|DGKA|NR1I2|PPP2CA|PPP2CB|PRKCA|PRKCB|SEC14L2|SEC14L3|SEC14L4	trt	NA	Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
-BRD-K47738867-001-01-5	XXRCUYVCPSWGCC-UHFFFAOYSA-N	ethyl-pyruvate	12041.0	HMGB1|TNF	trt	NA	CCOC(=O)C(C)=O	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
-BRD-A91822151-001-05-0	RYEFFICCPKWYML-UHFFFAOYSA-N	picrotin	4815.0	GABRA1|GABRR1|GLRA1|GLRA2|GLRA3|GLRB	trt	NA	CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
-BRD-K19477839-001-07-6	BCZUAADEACICHN-UHFFFAOYSA-N	SGX523	24779724.0	MET	control	poscon_cp	Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
-BRD-K95785537-001-22-3	PBBRWFOVCUAONR-UHFFFAOYSA-N	PP-2	4878.0	ABL1|LCK|LYN|RIPK2|SRC	trt	NA	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(=N)[nH]cnc21	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
-BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633.0	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
-BRD-K31476763-001-01-5	QNQZWEGMKJBHEM-UHFFFAOYSA-N	AZD9668	46861623.0	ELANE	trt	NA	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1	InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
-BRD-K61918008-001-07-1	UFJGFNHRMPMALC-UHFFFAOYSA-N	NQDI-1	5522952.0	CASP3	trt	NA	CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2	InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
-BRD-K09295674-001-09-8	UCAGLBKTLXCODC-UHFFFAOYSA-N	carzenide	8739.0	CA1|CA12|CA14|CA2|CA6|CA9	trt	NA	NS(=O)(=O)c1ccc(C(=O)O)cc1	InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
-BRD-K25311561-001-10-7	XRKYMMUGXMWDAO-UHFFFAOYSA-N	KU-55933	5278396.0	ATM|PRKDC	trt	NA	O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1	InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
+BRD-K80935598-001-01-1	ZYVXTMKTGDARKR-UHFFFAOYSA-N	AZ191	72716071	DYRK1B	control	poscon_cp	COc1cc(N2CCN(C)CC2)ccc1N=c1nc(-c2cn(C)c3cnccc23)cc[nH]1	InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
+BRD-A18763547-300-06-3	KUUJEXLRLIPQQJ-UHFFFAOYSA-N	BAX-channel-blocker	2729027	BAX	trt	NA	OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	InChI=1S/C19H21Br2N3O/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23/h1-4,9-10,15,22,25H,5-8,11-12H2
+BRD-K32730239-001-01-0	NQQBNZBOOHHVQP-UHFFFAOYSA-N	SU3327	11837140	MAPK8	trt	NA	N=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)s1	InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
+BRD-A64173453-015-03-1	JDKKNQACNITFEA-UHFFFAOYSA-N	octreotide	383414	SSTR1|SSTR2|SSTR3|SSTR5	trt	NA	CC(=O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(CO)C(C)O)NC1O	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28,34,36-42,49,52,58,60-61,69H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,59,64)
+BRD-K09338665-001-08-9	KBPLFHHGFOOTCA-UHFFFAOYSA-N	1-octanol	957	GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1	trt	NA	CCCCCCCCO	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
+BRD-K64034691-001-01-9	WDENQIQQYWYTPO-UHFFFAOYSA-N	acalabrutinib	71226662	BTK	trt	NA	CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)N=c3cccc[nH]3)cc2)c2c(=N)[nH]ccn12	InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)
+BRD-K38512030-001-01-7	HJYYPODYNSCCOU-UHFFFAOYSA-N	rifamycin	6324616	SLCO1A2|SLCO1B1|SLCO1B3|SLCO2B1	trt	NA	COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)
+BRD-K74514084-003-09-2	CUIHSIWYWATEQL-UHFFFAOYSA-N	pazopanib	10113978	CSF1R|FGF1|FGFR1|FGFR3|FLT1|FLT4|ITK|KDR|KIT|PDGFRA|PDGFRB|SH2B3	trt	NA	Cc1ccc(N=c2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH]2)cc1S(N)(=O)=O	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
+BRD-K19333160-001-01-3	GDVRVPIXWXOKQO-UHFFFAOYSA-N	RKI-1447	60138149	CDC42BPA|DMPK|LIMK1|MYLK|PAK1|PKN1|ROCK1|ROCK2	control	poscon_cp	O=C(N=c1[nH]c(-c2ccncc2)cs1)NCc1cccc(O)c1	InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
+BRD-K97091514-001-11-4	GVJHHUAWPYXKBD-UHFFFAOYSA-N	vitamin-E	14985	ALOX5|DGKA|NR1I2|PPP2CA|PPP2CB|PRKCA|PRKCB|SEC14L2|SEC14L3|SEC14L4	trt	NA	Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
+BRD-K47738867-001-01-5	XXRCUYVCPSWGCC-UHFFFAOYSA-N	ethyl-pyruvate	12041	HMGB1|TNF	trt	NA	CCOC(=O)C(C)=O	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
+BRD-A91822151-001-05-0	RYEFFICCPKWYML-UHFFFAOYSA-N	picrotin	4815	GABRA1|GABRR1|GLRA1|GLRA2|GLRA3|GLRB	trt	NA	CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
+BRD-K19477839-001-07-6	BCZUAADEACICHN-UHFFFAOYSA-N	SGX523	24779724	MET	control	poscon_cp	Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
+BRD-K95785537-001-22-3	PBBRWFOVCUAONR-UHFFFAOYSA-N	PP-2	4878	ABL1|LCK|LYN|RIPK2|SRC	trt	NA	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(=N)[nH]cnc21	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
+BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
+BRD-K31476763-001-01-5	QNQZWEGMKJBHEM-UHFFFAOYSA-N	AZD9668	46861623	ELANE	trt	NA	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1	InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
+BRD-K61918008-001-07-1	UFJGFNHRMPMALC-UHFFFAOYSA-N	NQDI-1	5522952	CASP3	trt	NA	CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2	InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
+BRD-K09295674-001-09-8	UCAGLBKTLXCODC-UHFFFAOYSA-N	carzenide	8739	CA1|CA12|CA14|CA2|CA6|CA9	trt	NA	NS(=O)(=O)c1ccc(C(=O)O)cc1	InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
+BRD-K25311561-001-10-7	XRKYMMUGXMWDAO-UHFFFAOYSA-N	KU-55933	5278396	ATM|PRKDC	trt	NA	O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1	InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
 BRD-K24696047-001-02-3	AECDBHGVIIRMOI-UHFFFAOYSA-N	NVP-AEW541	NA	IGF1R|INSR	control	poscon_cp	N=c1[nH]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1	InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)
-BRD-K78692225-001-24-5	VHOGYURTWQBHIL-UHFFFAOYSA-N	leflunomide	3899.0	AHR|DHODH|PTK2B	trt	NA	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
-BRD-K03601870-001-01-2	FABUFPQFXZVHFB-UHFFFAOYSA-N	ixabepilone	6445540.0	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
-BRD-K66430217-001-03-8	DXZRBHUCOHBAHP-UHFFFAOYSA-N	KH-CB19	44237094.0	CLK1|CLK3|DYRK1A	control	poscon_cp	CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C	InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6,8,18H,3H2,1-2H3
-BRD-K02554563-001-01-6	ZIUDADZJCKGWKR-UHFFFAOYSA-N	PF-05190457	58438464.0	GHSR	trt	NA	Cc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3
-BRD-K59831625-001-03-9	BBDGBGOVJPEFBT-UHFFFAOYSA-N	LDN-212854	60182388.0	ABL1|ACVR1|RIPK2	trt	NA	c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1	InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
-BRD-K55567017-001-12-3	HKQYGTCOTHHOMP-UHFFFAOYSA-N	formononetin	5280378.0	ADH1C|SLC5A2	trt	NA	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
-BRD-K07762753-001-05-1	RAMROQQYRRQPDL-UHFFFAOYSA-N	aminopurvalanol-a	6604931.0	CDK1|CDK2|CDK5|CDK6	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)
-BRD-K53972329-001-01-3	HFNKQEVNSGCOJV-UHFFFAOYSA-N	ruxolitinib	25126798.0	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)
-BRD-K16810791-001-01-0	XXYGTCZJJLTAGH-UHFFFAOYSA-N	LGK-974	46926973.0	PORCN	trt	NA	Cc1cc(-c2ncc(CC(=O)N=c3ccc(-c4cnccn4)c[nH]3)cc2C)ccn1	InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
-BRD-K43236057-001-07-1	HSTZMXCBWJGKHG-UHFFFAOYSA-N	polydatin	5281718.0	ICAM1	trt	NA	OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2
-BRD-A51831848-001-01-7	JPGQOUSTVILISH-UHFFFAOYSA-N	enflurane	3226.0	ATP2C1|ATP5D|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9|KCNN4	trt	NA	FC(F)OC(F)(F)C(F)Cl	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
-BRD-K13094524-001-04-2	TXZPMHLMPKIUGK-UHFFFAOYSA-N	PFI-1	71271629.0	BRD4	control	poscon_cp	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
-BRD-K16761703-001-03-8	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	sotrastaurin	10296883.0	PRKCA|PRKCB|PRKCD|PRKCE|PRKCH|PRKCQ	trt	NA	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
-BRD-K36055864-001-20-0	YPHMISFOHDHNIV-UHFFFAOYSA-N	cycloheximide	6197.0	RPL3	trt	NA	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
-BRD-K25243230-001-01-2	XNOPRXBHLZRZKH-UHFFFAOYSA-N	oxytocin	439302.0	AVPR1A|AVPR1B|AVPR2|OXTR	trt	NA	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
-BRD-K00259736-001-16-4	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	colchicine	6167.0	GLRA1|GLRA2|TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
-BRD-K04210847-001-21-9	TXUZVZSFRXZGTL-UHFFFAOYSA-N	afimoxifene	449459.0	ESR1|ESR2|ESRRG|PLD1|PRKCD|PRKCE|PRKCQ|PRKCZ	trt	NA	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
-BRD-K20986415-001-02-6	XLSYZSRXVVCHLS-UHFFFAOYSA-N	RGB-286638	11285002.0	CDK1|CDK2|CDK3|CDK4|CDK5|CDK6|CDK7|CDK9|FLT3|GSK3B|JAK2|MAP3K7|MAPK9	trt	NA	COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1	InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
-BRD-K87691185-001-01-2	XDFKWGIBQMHSOH-UHFFFAOYSA-N	FPS-ZM1	24752728.0	AGER	trt	NA	O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1	InChI=1S/C20H22ClNO/c21-18-13-11-17(12-14-18)20(23)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2
-BRD-K56740996-001-02-1	ULYONBAOIMCNEH-UHFFFAOYSA-N	flindokalner	214350.0	KCNMA1|KCNN4|KCNQ2|KCNQ4|KCNQ5	trt	NA	COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21	InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)
-BRD-K99616396-316-05-3	RAHBGWKEPAQNFF-UHFFFAOYSA-N	motesanib	11667893.0	FLT1|FLT4|KDR|KIT	trt	NA	CC1(C)CNc2cc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)ccc21	InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
-BRD-K43570081-001-02-4	HGMSUJCQIUFZBJ-UHFFFAOYSA-N	geldanamycin	13017912.0	HSP90AA1|HSP90AB1	trt	NA	COC1=CC(C)=Cc2c(O)c(cc(O)c2OC)NC(=O)C(C)CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8,10-14,16-17,22,24,26,32-34H,9H2,1-7H3,(H2,30,36)(H,31,35)
-BRD-K32292990-001-03-6	RONQPWQYDRPRGG-UHFFFAOYSA-N	CGP-53353	6711154.0	EGFR|PRKCB	trt	NA	O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21	InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
-BRD-K45293975-001-02-0	PBCZSGKMGDDXIJ-UHFFFAOYSA-N	7-hydroxystaurosporine	3078519.0	CHEK1|MARK3|PDPK1	trt	NA	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)
-BRD-K37355418-236-01-6	BNFRJXLZYUTIII-UHFFFAOYSA-N	efaproxiral	122335.0	HBA1|HBB	trt	NA	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
-BRD-A37704979-001-12-3	CDMGBJANTYXAIV-UHFFFAOYSA-N	SB-203580	176155.0	AKT1|ALOX5|CHEK1|CYP2D6|CYP3A4|GAK|GSK3B|LCK|MAPK1|MAPK10|MAPK11|MAPK12|MAPK14|MAPK8|MAPK9|PRKCA|RAF1|RIPK2|ROCK1|RPS6KB1|SGK1|SRC|TNF	control	poscon_orf	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
-BRD-A91008255-003-24-8	UIEATEWHFDRYRU-UHFFFAOYSA-N	bepridil	2351.0	ATP1A1|CACNA1A|CACNA1H|CACNA2D2|CALM1|KCNQ1|KCNQ4|PDE1A|PDE1B|TNNC1	trt	NA	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
-BRD-K59325863-001-04-4	XUZQTIZWMHMWOC-UHFFFAOYSA-N	delanzomib	24800541.0	CMA1|CTSG|CYP3A4|ELANE	trt	NA	CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(O)NC(CC(C)C)B(O)O	InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13,18-19,21,24,28-30H,12H2,1-3H3,(H,25,27)
-BRD-K10843433-001-23-5	PKYKNPLSFOKASK-UHFFFAOYSA-N	phenylbutazone	4781.0	PTGIS|PTGS1|PTGS2	trt	NA	CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
+BRD-K78692225-001-24-5	VHOGYURTWQBHIL-UHFFFAOYSA-N	leflunomide	3899	AHR|DHODH|PTK2B	trt	NA	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
+BRD-K03601870-001-01-2	FABUFPQFXZVHFB-UHFFFAOYSA-N	ixabepilone	6445540	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
+BRD-K66430217-001-03-8	DXZRBHUCOHBAHP-UHFFFAOYSA-N	KH-CB19	44237094	CLK1|CLK3|DYRK1A	control	poscon_cp	CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C	InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6,8,18H,3H2,1-2H3
+BRD-K02554563-001-01-6	ZIUDADZJCKGWKR-UHFFFAOYSA-N	PF-05190457	58438464	GHSR	trt	NA	Cc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3
+BRD-K59831625-001-03-9	BBDGBGOVJPEFBT-UHFFFAOYSA-N	LDN-212854	60182388	ABL1|ACVR1|RIPK2	trt	NA	c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1	InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
+BRD-K55567017-001-12-3	HKQYGTCOTHHOMP-UHFFFAOYSA-N	formononetin	5280378	ADH1C|SLC5A2	trt	NA	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
+BRD-K07762753-001-05-1	RAMROQQYRRQPDL-UHFFFAOYSA-N	aminopurvalanol-a	6604931	CDK1|CDK2|CDK5|CDK6	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)
+BRD-K53972329-001-01-3	HFNKQEVNSGCOJV-UHFFFAOYSA-N	ruxolitinib	25126798	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)
+BRD-K16810791-001-01-0	XXYGTCZJJLTAGH-UHFFFAOYSA-N	LGK-974	46926973	PORCN	trt	NA	Cc1cc(-c2ncc(CC(=O)N=c3ccc(-c4cnccn4)c[nH]3)cc2C)ccn1	InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
+BRD-K43236057-001-07-1	HSTZMXCBWJGKHG-UHFFFAOYSA-N	polydatin	5281718	ICAM1	trt	NA	OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2
+BRD-A51831848-001-01-7	JPGQOUSTVILISH-UHFFFAOYSA-N	enflurane	3226	ATP2C1|ATP5D|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9|KCNN4	trt	NA	FC(F)OC(F)(F)C(F)Cl	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
+BRD-K13094524-001-04-2	TXZPMHLMPKIUGK-UHFFFAOYSA-N	PFI-1	71271629	BRD4	control	poscon_cp	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
+BRD-K16761703-001-03-8	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	sotrastaurin	10296883	PRKCA|PRKCB|PRKCD|PRKCE|PRKCH|PRKCQ	trt	NA	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
+BRD-K36055864-001-20-0	YPHMISFOHDHNIV-UHFFFAOYSA-N	cycloheximide	6197	RPL3	trt	NA	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
+BRD-K25243230-001-01-2	XNOPRXBHLZRZKH-UHFFFAOYSA-N	oxytocin	439302	AVPR1A|AVPR1B|AVPR2|OXTR	trt	NA	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
+BRD-K00259736-001-16-4	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	colchicine	6167	GLRA1|GLRA2|TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
+BRD-K04210847-001-21-9	TXUZVZSFRXZGTL-UHFFFAOYSA-N	afimoxifene	449459	ESR1|ESR2|ESRRG|PLD1|PRKCD|PRKCE|PRKCQ|PRKCZ	trt	NA	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
+BRD-K20986415-001-02-6	XLSYZSRXVVCHLS-UHFFFAOYSA-N	RGB-286638	11285002	CDK1|CDK2|CDK3|CDK4|CDK5|CDK6|CDK7|CDK9|FLT3|GSK3B|JAK2|MAP3K7|MAPK9	trt	NA	COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1	InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
+BRD-K87691185-001-01-2	XDFKWGIBQMHSOH-UHFFFAOYSA-N	FPS-ZM1	24752728	AGER	trt	NA	O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1	InChI=1S/C20H22ClNO/c21-18-13-11-17(12-14-18)20(23)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2
+BRD-K56740996-001-02-1	ULYONBAOIMCNEH-UHFFFAOYSA-N	flindokalner	214350	KCNMA1|KCNN4|KCNQ2|KCNQ4|KCNQ5	trt	NA	COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21	InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)
+BRD-K99616396-316-05-3	RAHBGWKEPAQNFF-UHFFFAOYSA-N	motesanib	11667893	FLT1|FLT4|KDR|KIT	trt	NA	CC1(C)CNc2cc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)ccc21	InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
+BRD-K43570081-001-02-4	HGMSUJCQIUFZBJ-UHFFFAOYSA-N	geldanamycin	13017912	HSP90AA1|HSP90AB1	trt	NA	COC1=CC(C)=Cc2c(O)c(cc(O)c2OC)NC(=O)C(C)CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8,10-14,16-17,22,24,26,32-34H,9H2,1-7H3,(H2,30,36)(H,31,35)
+BRD-K32292990-001-03-6	RONQPWQYDRPRGG-UHFFFAOYSA-N	CGP-53353	6711154	EGFR|PRKCB	trt	NA	O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21	InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
+BRD-K45293975-001-02-0	PBCZSGKMGDDXIJ-UHFFFAOYSA-N	7-hydroxystaurosporine	3078519	CHEK1|MARK3|PDPK1	trt	NA	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)
+BRD-K37355418-236-01-6	BNFRJXLZYUTIII-UHFFFAOYSA-N	efaproxiral	122335	HBA1|HBB	trt	NA	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
+BRD-A37704979-001-12-3	CDMGBJANTYXAIV-UHFFFAOYSA-N	SB-203580	176155	AKT1|ALOX5|CHEK1|CYP2D6|CYP3A4|GAK|GSK3B|LCK|MAPK1|MAPK10|MAPK11|MAPK12|MAPK14|MAPK8|MAPK9|PRKCA|RAF1|RIPK2|ROCK1|RPS6KB1|SGK1|SRC|TNF	control	poscon_orf	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
+BRD-A91008255-003-24-8	UIEATEWHFDRYRU-UHFFFAOYSA-N	bepridil	2351	ATP1A1|CACNA1A|CACNA1H|CACNA2D2|CALM1|KCNQ1|KCNQ4|PDE1A|PDE1B|TNNC1	trt	NA	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
+BRD-K59325863-001-04-4	XUZQTIZWMHMWOC-UHFFFAOYSA-N	delanzomib	24800541	CMA1|CTSG|CYP3A4|ELANE	trt	NA	CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(O)NC(CC(C)C)B(O)O	InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13,18-19,21,24,28-30H,12H2,1-3H3,(H,25,27)
+BRD-K10843433-001-23-5	PKYKNPLSFOKASK-UHFFFAOYSA-N	phenylbutazone	4781	PTGIS|PTGS1|PTGS2	trt	NA	CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
 BRD-K97010173-001-04-1	BOFQWVMAQOTZIW-UHFFFAOYSA-N	deferasirox	NA	CYP3A4	trt	NA	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
-BRD-K86930074-001-05-0	XXJWYDDUDKYVKI-UHFFFAOYSA-N	cediranib	9933475.0	CSF1R|FLT1|FLT3|FLT4|KDR|KIT|PDGFRA|PDGFRB	trt	NA	COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
-BRD-A31564021-001-02-6	PIWKPBJCKXDKJR-UHFFFAOYSA-N	isoflurane	3763.0	ATP2C1|ATP5D|CALM1|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9	trt	NA	FC(F)OC(Cl)C(F)(F)F	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
-BRD-K08893438-001-06-4	QUIIIYITNGOFEI-UHFFFAOYSA-N	CCG-50014	2733079.0	RGS4|RGS8	trt	NA	Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1	InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3
-BRD-K93788137-001-04-1	GQXSULRYFDAMOO-UHFFFAOYSA-N	PF-431396	11598628.0	PTK2|PTK2B	trt	NA	CN(c1ccccc1CN=c1[nH]c(=Nc2ccc3[nH]c(O)cc3c2)[nH]cc1C(F)(F)F)S(C)(=O)=O	InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-10,12,29,32H,11H2,1-2H3,(H2,26,27,28,30)
-BRD-K14560436-001-01-4	VXBAJLGYBMTJCY-UHFFFAOYSA-N	TG-02	16739650.0	CDK1|CDK2|CDK7|CDK9|FLT3|JAK2	trt	NA	CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)
-BRD-K01826724-003-07-9	KPYSYYIEGFHWSV-UHFFFAOYSA-N	baclofen	2284.0	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CC(=O)O)c1ccc(Cl)cc1	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
-BRD-A20697603-001-07-2	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	101290202.0	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
-BRD-K44067360-001-29-5	LPEPZBJOKDYZAD-UHFFFAOYSA-N	flufenamic-acid	3371.0	AKR1C3|ANO1|AR|GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1|PANX1|PANX2|PANX3|PKD2L1|PTGS1|PTGS2|TRPC5|TRPM2|TRPM5	trt	NA	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
-BRD-K47557313-001-02-7	IHLVSLOZUHKNMQ-UHFFFAOYSA-N	LY2109761	11655119.0	TGFBR1|TGFBR2	trt	NA	c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1	InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
-BRD-K67637637-003-11-8	JBIMVDZLSHOPLA-UHFFFAOYSA-N	olopatadine	25271818.0	HRH1|S100A1|S100A12|S100A13|S100A2|S100B	trt	NA	CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
-BRD-K20897876-001-11-8	JDVVGAQPNNXQDW-UHFFFAOYSA-N	castanospermine	54445.0	GAA|GBA	trt	NA	OC1CN2CCC(O)C2C(O)C1O	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
-BRD-K77627880-001-04-0	QQGWEXFLMJGCAL-UHFFFAOYSA-N	A205804	9839311.0	ICAM1|SELE	trt	NA	Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1	InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
-BRD-K72063794-003-01-0	ZQPXNYLXYNRFNP-UHFFFAOYSA-N	VU591	44123657.0	KCNJ1	trt	NA	O=[N+]([O-])c1ccc2[nH]c(COCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1	InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
-BRD-K30177383-001-01-0	LQERMDXPGNOJCT-UHFFFAOYSA-N	dalbavancin	16134627.0	PNLIP	trt	NA	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)c3[nH]c(O)c(c5ccc(O)c(c5)c5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5c(=C(O)NCCCN(C)C)[nH]c3O)NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64,66,68,70-76,78,87-88,91-92,98-99,101-105,107-112,114,116,119H,6-14,25-27,37H2,1-5H3,(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,120,121)
-BRD-K45746021-003-01-9	XDJCLCLBSGGNKS-UHFFFAOYSA-N	CC-401	10430360.0	MAPK8	trt	NA	c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
-BRD-K93779381-001-01-9	HULPONUAINYLQQ-UHFFFAOYSA-N	ingenol-mebutate	6918670.0	PRKCA|PRKCB|PRKCD|PRKCE|PRKCG	trt	NA	CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC(CO)C(O)C12O)C1C(CC3C)C1(C)C	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3
-BRD-K78126613-001-27-7	MJVAVZPDRWSRRC-UHFFFAOYSA-N	menadione	4055.0	AOX1|BGLAP|F10|F2|F7|F9|GGCX|NQO1|NQO2|PROC|PROS1|PROZ|VKORC1|VKORC1L1	trt	NA	CC1=CC(=O)c2ccccc2C1=O	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
-BRD-K94863486-001-02-2	MVCQKIKWYUURMU-UHFFFAOYSA-N	cetilistat	9952916.0	PNLIP	trt	NA	CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1	InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
-BRD-K63430059-001-16-4	QXKHYNVANLEOEG-UHFFFAOYSA-N	methoxsalen	4114.0	CYP1A1|CYP1A2|CYP2A13|CYP2A6|CYP3A4	trt	NA	COc1c2occc2cc2ccc(=O)oc12	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
-BRD-K13533483-001-16-2	PMATZTZNYRCHOR-UHFFFAOYSA-N	cyclosporine	5284373.0	ABCB11|CAMLG|FPR1|PPIA|PPIF|PPP3R2|SLC10A1|SLCO1B1|SLCO1B3	trt	NA	CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)
-BRD-K81197548-003-01-4	PKCYYPHSCUSQDK-UHFFFAOYSA-N	NSC-632839	5351363.0	SENP2|USP1|USP2|USP7	control	poscon_cp	Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1	InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3
-BRD-K97072811-001-11-4	BGVLELSCIHASRV-UHFFFAOYSA-N	TG-003	1893668.0	CLK1|CLK4|DYRK1A|DYRK1B	control	poscon_cp	CCN1C(=CC(C)=O)Sc2ccc(OC)cc21	InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3
-BRD-K52075715-001-06-7	RAOCRURYZCVHMG-UHFFFAOYSA-N	oxibendazole	4622.0	TUBB|TUBB4B	trt	NA	CCCOc1ccc2[nH]c(=NC(=O)OC)[nH]c2c1	InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
-BRD-K12502280-001-11-4	JOOXLOJCABQBSG-UHFFFAOYSA-N	TG-101348	16722836.0	BRD4|JAK1|JAK2|JAK3|TYK2	control	poscon_cp	Cc1c[nH]c(=Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1	InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
-BRD-A63310107-001-04-8	IBAQFPQHRJAVAV-UHFFFAOYSA-N	miglitol	6710690.0	GAA|GANAB|GANC|MGAM	trt	NA	OCCN1CC(O)C(O)C(O)C1CO	InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2
-BRD-K17849083-001-32-9	NZHGWWWHIYHZNX-UHFFFAOYSA-N	tranilast	5282230.0	HPGDS|HRH1	trt	NA	COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
-BRD-K70821460-300-02-4	UGYXPZQILZRKJJ-UHFFFAOYSA-N	4-methylhistamine	37463.0	HRH4	trt	NA	Cc1[nH]cnc1CCN	InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)
-BRD-K51485109-001-01-4	WLBUICQBNZXIDJ-UHFFFAOYSA-N	LDN-27219	1150683.0	TGM2	trt	NA	NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1	InChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
-BRD-K91370081-001-25-1	YKJYKKNCCRKFSL-UHFFFAOYSA-N	anisomycin	253602.0	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC2NCC(O)C2OC(C)=O)cc1	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
-BRD-K11558771-001-13-9	JHSXDAWGLCZYSM-UHFFFAOYSA-N	droxinostat	568416.0	HDAC6|HDAC8	trt	NA	Cc1cc(Cl)ccc1OCCCC(O)=NO	InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)
+BRD-K86930074-001-05-0	XXJWYDDUDKYVKI-UHFFFAOYSA-N	cediranib	9933475	CSF1R|FLT1|FLT3|FLT4|KDR|KIT|PDGFRA|PDGFRB	trt	NA	COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
+BRD-A31564021-001-02-6	PIWKPBJCKXDKJR-UHFFFAOYSA-N	isoflurane	3763	ATP2C1|ATP5D|CALM1|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9	trt	NA	FC(F)OC(Cl)C(F)(F)F	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
+BRD-K08893438-001-06-4	QUIIIYITNGOFEI-UHFFFAOYSA-N	CCG-50014	2733079	RGS4|RGS8	trt	NA	Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1	InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3
+BRD-K93788137-001-04-1	GQXSULRYFDAMOO-UHFFFAOYSA-N	PF-431396	11598628	PTK2|PTK2B	trt	NA	CN(c1ccccc1CN=c1[nH]c(=Nc2ccc3[nH]c(O)cc3c2)[nH]cc1C(F)(F)F)S(C)(=O)=O	InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-10,12,29,32H,11H2,1-2H3,(H2,26,27,28,30)
+BRD-K14560436-001-01-4	VXBAJLGYBMTJCY-UHFFFAOYSA-N	TG-02	16739650	CDK1|CDK2|CDK7|CDK9|FLT3|JAK2	trt	NA	CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)
+BRD-K01826724-003-07-9	KPYSYYIEGFHWSV-UHFFFAOYSA-N	baclofen	2284	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CC(=O)O)c1ccc(Cl)cc1	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
+BRD-A20697603-001-07-2	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	101290202	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
+BRD-K44067360-001-29-5	LPEPZBJOKDYZAD-UHFFFAOYSA-N	flufenamic-acid	3371	AKR1C3|ANO1|AR|GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1|PANX1|PANX2|PANX3|PKD2L1|PTGS1|PTGS2|TRPC5|TRPM2|TRPM5	trt	NA	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
+BRD-K47557313-001-02-7	IHLVSLOZUHKNMQ-UHFFFAOYSA-N	LY2109761	11655119	TGFBR1|TGFBR2	trt	NA	c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1	InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
+BRD-K67637637-003-11-8	JBIMVDZLSHOPLA-UHFFFAOYSA-N	olopatadine	25271818	HRH1|S100A1|S100A12|S100A13|S100A2|S100B	trt	NA	CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
+BRD-K20897876-001-11-8	JDVVGAQPNNXQDW-UHFFFAOYSA-N	castanospermine	54445	GAA|GBA	trt	NA	OC1CN2CCC(O)C2C(O)C1O	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
+BRD-K77627880-001-04-0	QQGWEXFLMJGCAL-UHFFFAOYSA-N	A205804	9839311	ICAM1|SELE	trt	NA	Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1	InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
+BRD-K72063794-003-01-0	ZQPXNYLXYNRFNP-UHFFFAOYSA-N	VU591	44123657	KCNJ1	trt	NA	O=[N+]([O-])c1ccc2[nH]c(COCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1	InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
+BRD-K30177383-001-01-0	LQERMDXPGNOJCT-UHFFFAOYSA-N	dalbavancin	16134627	PNLIP	trt	NA	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)c3[nH]c(O)c(c5ccc(O)c(c5)c5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5c(=C(O)NCCCN(C)C)[nH]c3O)NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64,66,68,70-76,78,87-88,91-92,98-99,101-105,107-112,114,116,119H,6-14,25-27,37H2,1-5H3,(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,120,121)
+BRD-K45746021-003-01-9	XDJCLCLBSGGNKS-UHFFFAOYSA-N	CC-401	10430360	MAPK8	trt	NA	c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
+BRD-K93779381-001-01-9	HULPONUAINYLQQ-UHFFFAOYSA-N	ingenol-mebutate	6918670	PRKCA|PRKCB|PRKCD|PRKCE|PRKCG	trt	NA	CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC(CO)C(O)C12O)C1C(CC3C)C1(C)C	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3
+BRD-K78126613-001-27-7	MJVAVZPDRWSRRC-UHFFFAOYSA-N	menadione	4055	AOX1|BGLAP|F10|F2|F7|F9|GGCX|NQO1|NQO2|PROC|PROS1|PROZ|VKORC1|VKORC1L1	trt	NA	CC1=CC(=O)c2ccccc2C1=O	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
+BRD-K94863486-001-02-2	MVCQKIKWYUURMU-UHFFFAOYSA-N	cetilistat	9952916	PNLIP	trt	NA	CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1	InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
+BRD-K63430059-001-16-4	QXKHYNVANLEOEG-UHFFFAOYSA-N	methoxsalen	4114	CYP1A1|CYP1A2|CYP2A13|CYP2A6|CYP3A4	trt	NA	COc1c2occc2cc2ccc(=O)oc12	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
+BRD-K13533483-001-16-2	PMATZTZNYRCHOR-UHFFFAOYSA-N	cyclosporine	5284373	ABCB11|CAMLG|FPR1|PPIA|PPIF|PPP3R2|SLC10A1|SLCO1B1|SLCO1B3	trt	NA	CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)
+BRD-K81197548-003-01-4	PKCYYPHSCUSQDK-UHFFFAOYSA-N	NSC-632839	5351363	SENP2|USP1|USP2|USP7	control	poscon_cp	Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1	InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3
+BRD-K97072811-001-11-4	BGVLELSCIHASRV-UHFFFAOYSA-N	TG-003	1893668	CLK1|CLK4|DYRK1A|DYRK1B	control	poscon_cp	CCN1C(=CC(C)=O)Sc2ccc(OC)cc21	InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3
+BRD-K52075715-001-06-7	RAOCRURYZCVHMG-UHFFFAOYSA-N	oxibendazole	4622	TUBB|TUBB4B	trt	NA	CCCOc1ccc2[nH]c(=NC(=O)OC)[nH]c2c1	InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
+BRD-K12502280-001-11-4	JOOXLOJCABQBSG-UHFFFAOYSA-N	TG-101348	16722836	BRD4|JAK1|JAK2|JAK3|TYK2	control	poscon_cp	Cc1c[nH]c(=Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1	InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
+BRD-A63310107-001-04-8	IBAQFPQHRJAVAV-UHFFFAOYSA-N	miglitol	6710690	GAA|GANAB|GANC|MGAM	trt	NA	OCCN1CC(O)C(O)C(O)C1CO	InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2
+BRD-K17849083-001-32-9	NZHGWWWHIYHZNX-UHFFFAOYSA-N	tranilast	5282230	HPGDS|HRH1	trt	NA	COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
+BRD-K70821460-300-02-4	UGYXPZQILZRKJJ-UHFFFAOYSA-N	4-methylhistamine	37463	HRH4	trt	NA	Cc1[nH]cnc1CCN	InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)
+BRD-K51485109-001-01-4	WLBUICQBNZXIDJ-UHFFFAOYSA-N	LDN-27219	1150683	TGM2	trt	NA	NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1	InChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
+BRD-K91370081-001-25-1	YKJYKKNCCRKFSL-UHFFFAOYSA-N	anisomycin	253602	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC2NCC(O)C2OC(C)=O)cc1	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
+BRD-K11558771-001-13-9	JHSXDAWGLCZYSM-UHFFFAOYSA-N	droxinostat	568416	HDAC6|HDAC8	trt	NA	Cc1cc(Cl)ccc1OCCCC(O)=NO	InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)
 BRD-K91283740-003-01-6	MJSHVHLADKXCML-UHFFFAOYSA-N	UNC2025	NA	FLT3|MERTK	control	poscon_cp	CCCCN=c1nc2c(c[nH]1)c(-c1ccc(CN3CCN(C)CC3)cc1)cn2C1CCC(O)CC1	InChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)
-BRD-K21728777-001-02-3	IVUGFMLRJOCGAS-UHFFFAOYSA-N	AMG900	24856041.0	AURKA|AURKB|AURKC	control	poscon_cp	Cc1csc(-c2n[nH]c(=Nc3ccc(Oc4ncccc4-c4cc[nH]c(=N)n4)cc3)c3ccccc23)c1	InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
-BRD-A23124853-001-01-4	IIXWYSCJSQVBQM-UHFFFAOYSA-N	PF-06463922	78162481.0	ALK|FES|ROS1	trt	NA	CC1Oc2cc(c[nH]c2=N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
-BRD-K55966568-001-09-6	GMROZDPZEUVIGD-UHFFFAOYSA-N	orantinib	5329099.0	AURKA|AURKB|EGFR|FGFR1|FGFR2|KDR|PDGFRA|PDGFRB	control	poscon_cp	C=c1[nH]c(=Cc2c(O)[nH]c3ccccc23)c(C)c1CCC(=O)O	InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)
-BRD-K71106091-001-09-5	CAOWNCTTWGSKDO-UHFFFAOYSA-N	fludarabine-phosphate	30751.0	DCK|POLA1|POLD1|POLE|RRM1|RRM2|RRM2B	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO[PH](=O)(=O)O)C(O)C1O	InChI=1S/C10H12FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)
-BRD-K22149900-001-06-2	VERWOWGGCGHDQE-UHFFFAOYSA-N	ceritinib	57379345.0	ALK|FLT3|IGF1R|INSR|TSSK1B	trt	NA	Cc1cc(N=c2[nH]cc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
-BRD-K28132190-001-02-0	OINGHOPGNMYCAB-UHFFFAOYSA-N	NVS-PAK1-1	122187564.0	PAK1	control	poscon_cp	CC(C)NC(=O)N1CCC(N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)
-BRD-K76674262-001-03-3	HYFHYPWGAURHIV-UHFFFAOYSA-N	homoharringtonine	285033.0	RPL3	trt	NA	COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
-BRD-K36461289-001-05-8	PIMZUZSSNYHVCU-UHFFFAOYSA-N	picrotoxinin	7098683.0	GLRA1|GLRA2|GLRA3|GLRB|HTR3A|HTR3B	trt	NA	C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3
-BRD-K61397605-001-01-8	SOOPLNPQGWJZHY-UHFFFAOYSA-N	romidepsin	5352062.0	HDAC1|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9	control	poscon_cp	CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h7,9,13-15,17,19-20H,6,8,10-12H2,1-5H3,(H,26,32)(H,27,29)(H,28,30)
+BRD-K21728777-001-02-3	IVUGFMLRJOCGAS-UHFFFAOYSA-N	AMG900	24856041	AURKA|AURKB|AURKC	control	poscon_cp	Cc1csc(-c2n[nH]c(=Nc3ccc(Oc4ncccc4-c4cc[nH]c(=N)n4)cc3)c3ccccc23)c1	InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
+BRD-A23124853-001-01-4	IIXWYSCJSQVBQM-UHFFFAOYSA-N	PF-06463922	78162481	ALK|FES|ROS1	trt	NA	CC1Oc2cc(c[nH]c2=N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
+BRD-K55966568-001-09-6	GMROZDPZEUVIGD-UHFFFAOYSA-N	orantinib	5329099	AURKA|AURKB|EGFR|FGFR1|FGFR2|KDR|PDGFRA|PDGFRB	control	poscon_cp	C=c1[nH]c(=Cc2c(O)[nH]c3ccccc23)c(C)c1CCC(=O)O	InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)
+BRD-K71106091-001-09-5	CAOWNCTTWGSKDO-UHFFFAOYSA-N	fludarabine-phosphate	30751	DCK|POLA1|POLD1|POLE|RRM1|RRM2|RRM2B	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO[PH](=O)(=O)O)C(O)C1O	InChI=1S/C10H12FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)
+BRD-K22149900-001-06-2	VERWOWGGCGHDQE-UHFFFAOYSA-N	ceritinib	57379345	ALK|FLT3|IGF1R|INSR|TSSK1B	trt	NA	Cc1cc(N=c2[nH]cc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
+BRD-K28132190-001-02-0	OINGHOPGNMYCAB-UHFFFAOYSA-N	NVS-PAK1-1	122187564	PAK1	control	poscon_cp	CC(C)NC(=O)N1CCC(N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)
+BRD-K76674262-001-03-3	HYFHYPWGAURHIV-UHFFFAOYSA-N	homoharringtonine	285033	RPL3	trt	NA	COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
+BRD-K36461289-001-05-8	PIMZUZSSNYHVCU-UHFFFAOYSA-N	picrotoxinin	7098683	GLRA1|GLRA2|GLRA3|GLRB|HTR3A|HTR3B	trt	NA	C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3
+BRD-K61397605-001-01-8	SOOPLNPQGWJZHY-UHFFFAOYSA-N	romidepsin	5352062	HDAC1|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9	control	poscon_cp	CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h7,9,13-15,17,19-20H,6,8,10-12H2,1-5H3,(H,26,32)(H,27,29)(H,28,30)
 BRD-K61642990-001-01-0	LRRMQNGSYOUANY-UHFFFAOYSA-N	FERb-033	NA	ERBB2	control	poscon_cp	ON=Cc1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O	InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-6,17-19H
-BRD-K47978074-001-03-2	LENZDBCJOHFCAS-UHFFFAOYSA-N	trometamol	6503.0	AMD1|CANT1|DCN|NEIL1|VEGFA	trt	NA	NC(CO)(CO)CO	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
-BRD-K22134346-001-22-3	RYMZZMVNJRMUDD-UHFFFAOYSA-N	simvastatin	54454.0	HMGCR|ITGB2	trt	NA	CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
-BRD-K16542329-001-16-8	REZGGXNDEMKIQB-UHFFFAOYSA-N	zaprinast	5722.0	GPR35|PDE1A|PDE4D|PDE5A|PDE9A	trt	NA	CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
-BRD-A10188456-001-04-9	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5702035.0	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
-BRD-K93632104-001-17-2	YGSDEFSMJLZEOE-UHFFFAOYSA-N	salicylic-acid	118212070.0	AKR1C1|PTGS1|PTGS2	trt	NA	O=C(O)c1ccccc1O	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
-BRD-A69636825-003-04-7	HSUGRBWQSSZJOP-UHFFFAOYSA-N	diltiazem	3076.0	CACNA1C|CACNA1S|CACNA2D1|CACNG1|HTR3A|KCNA5	trt	NA	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
-BRD-K19227686-001-18-6	KJFMBFZCATUALV-UHFFFAOYSA-N	phenolphthalein	4764.0	UGT1A9	trt	NA	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
-BRD-K98763141-001-30-8	JZFPYUNJRRFVQU-UHFFFAOYSA-N	niflumic-acid	4488.0	ANO1|CLCN1|CLCNKA|CLCNKB|KCNQ1|PLA2G1B|PLA2G4A|PTGS1|PTGS2|UGT1A9	trt	NA	O=C(O)c1ccc[nH]c1=Nc1cccc(C(F)(F)F)c1	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
-BRD-A15397381-001-02-5	LEVWYRKDKASIDU-UHFFFAOYSA-N	L-Cystine	24798687.0	CTNS|SLC3A1|SLC7A11|SLC7A9	trt	NA	NC(CSSCC(N)C(=O)O)C(=O)O	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
-BRD-K46625559-001-01-8	XRVDGNKRPOAQTN-UHFFFAOYSA-N	ozanimod	52938427.0	S1PR1	trt	NA	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3
-BRD-A10739734-003-09-8	RATZLMXRALDSJW-UHFFFAOYSA-N	efaroxan	72016.0	ADORA2A	trt	NA	CCC1(C2=NCCN2)Cc2ccccc2O1	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
-BRD-K11796549-001-05-2	UQNAFPHGVPVTAL-UHFFFAOYSA-N	NBQX	3272524.0	GRIA1|GRIA2|GRIA3|GRIA4|GRIK1|GRIN1|GRIN2A|GRIN2B	trt	NA	NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
-BRD-K26521938-001-07-2	XEYBRNLFEZDVAW-UHFFFAOYSA-N	dinoprostone	5280360.0	CATSPER1|CATSPER2|CATSPER3|CATSPER4|PTGDR|PTGDR2|PTGER1|PTGER2|PTGER3|PTGER4|PTGFR|TBXA2R	trt	NA	CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
-BRD-A07207424-001-14-0	PDMUULPVBYQBBK-UHFFFAOYSA-N	Ro-20-1724	5087.0	PDE3A|PDE4A|PDE4B|PDE4C|PDE4D	trt	NA	CCCCOc1cc(CC2CNC(=O)N2)ccc1OC	InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
-BRD-K72815923-034-02-0	JOLJIIDDOBNFHW-UHFFFAOYSA-N	xanomeline	60809.0	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|HTR1A|HTR1B|HTR1D|HTR1E|HTR1F|HTR2A|HTR2B|HTR2C|HTR6|HTR7	trt	NA	CCCCCCOc1nsnc1C1=CCCN(C)C1	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
-BRD-K01825589-310-02-9	VCKUSRYTPJJLNI-UHFFFAOYSA-N	terazosin	5401.0	ADRA1A|ADRA1B|ADRA1D|KCNH2|KCNH6|KCNH7	trt	NA	COc1cc2[nH]c(N3CCN(C(=O)C4CCCO4)CC3)nc(=N)c2cc1OC	InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
-BRD-K68567222-001-01-2	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	6604934.0	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
-BRD-K01825660-322-01-9	SNICXCGAKADSCV-UHFFFAOYSA-N	nicotine	942.0	CHAT|CHRNA10|CHRNA2|CHRNA3|CHRNA4|CHRNA5|CHRNA6|CHRNA7|CHRNA9|CHRNB2|CHRNB3|CHRNB4|CYP19A1|TBXAS1|TRPA1	trt	NA	CN1CCCC1c1cccnc1	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
-BRD-K08953028-001-09-6	VDQLKIBLTMPAHI-UHFFFAOYSA-N	U-0521	21632.0	COMT	trt	NA	CC(C)C(=O)c1ccc(O)c(O)c1	InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
-BRD-K20093108-001-02-3	NXNKJLOEGWSJGI-UHFFFAOYSA-N	BMS-587101	11635371.0	ITGAL|ITGB2	trt	NA	CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1cc(C(=O)O)cs1)CC2c1ccc(C#N)cc1	InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)
-BRD-A58048407-001-20-4	SVMHYHIZWOJKDL-UHFFFAOYSA-N	nimodipine	4497.0	AHR|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNB1|CACNB2|CACNB3|CACNB4|CFTR|NR3C2	trt	NA	COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,18-19H,9-10H2,1-5H3
-BRD-K80970344-201-08-6	VSWDORGPIHIGNW-UHFFFAOYSA-N	pyrrolidine-dithiocarbamate	65351.0	HSD11B1|RELA	trt	NA	S=C(S)N1CCCC1	InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)
-BRD-K18289362-001-02-2	ZESFDAKNYJQYKO-UHFFFAOYSA-N	PF-915275	23725123.0	HSD11B1	trt	NA	N#Cc1ccc(-c2ccc(S(=O)(=O)N=c3cccc(N)[nH]3)cc2)cc1	InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
-BRD-K43330982-001-02-3	RNSLRQNDXRSASX-UHFFFAOYSA-N	JTE-013	10223146.0	P2RY10|S1PR2	trt	NA	Cc1nn(C)c2[nH]c(=NNC(=O)N=c3cc(Cl)[nH]c(Cl)c3)cc(C(C)C)c12	InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
-BRD-K05878375-236-05-7	FERIUCNNQQJTOY-UHFFFAOYSA-N	sodium-butyrate	264.0	BCHE|FFAR2|FFAR3|HDAC1|HDAC2|HDAC3|HDAC8	trt	NA	CCCC(=O)O	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
-BRD-K91543828-001-02-0	FPVKHBSQESCIEP-UHFFFAOYSA-N	pentostatin	439693.0	ADA	trt	NA	OCC1OC(n2cnc3c2N=CNCC3O)CC1O	InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)
-BRD-K48830578-001-01-9	ICDMLAQPOAVWNH-UHFFFAOYSA-N	OMDM-2	6604915.0	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)Cc1ccc(O)cc1	InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)28-25(23-29)22-24-18-20-26(30)21-19-24/h9-10,18-21,25,29-30H,2-8,11-17,22-23H2,1H3,(H,28,31)
-BRD-A72767275-003-01-6	WJBLNOPPDWQMCH-UHFFFAOYSA-N	nalmefene	4422.0	OPRD1|OPRK1|OPRM1	trt	NA	C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5	InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
-BRD-K70586315-001-02-4	CXUCKELNYMZTRT-UHFFFAOYSA-N	1-EBIO	82320.0	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	CCn1c(=O)[nH]c2ccccc21	InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
-BRD-K40109029-001-02-9	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	SB-505124	9858940.0	TGFBR1	trt	NA	Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1	InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
-BRD-A83029242-001-06-1	DTGLZDAWLRGWQN-UHFFFAOYSA-N	prasugrel	6918456.0	P2RY12	trt	NA	CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
-BRD-K57313110-001-06-8	GUUGZPSUOTWOMD-UHFFFAOYSA-N	pidolic-acid	7405.0	ADAM28|AMY1A|AMY2A|AMY2B|ANG|CCL8|HCRT|IGLC1|KRTAP5-2|TFF2|VEGFA	trt	NA	Oc1ccc(C(O)O)[nH]1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,5-9H
-BRD-K15502390-001-20-9	NQDJXKOVJZTUJA-UHFFFAOYSA-N	nevirapine	4463.0	CYP1A2|CYP2A6|CYP2B6|CYP2C9|CYP2D6|CYP3A4|CYP3A5	trt	NA	Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1	InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
-BRD-K92049597-001-20-8	FNYLWPVRPXGIIP-UHFFFAOYSA-N	triamterene	5546.0	SCNN1A|SCNN1B|SCNN1D|SCNN1G	trt	NA	N=c1[nH]c(=N)c2nc(-c3ccccc3)c(=N)[nH]c2[nH]1	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
-BRD-K16730910-001-07-3	FNHKPVJBJVTLMP-UHFFFAOYSA-N	regorafenib	11167602.0	ABL1|BRAF|DDR2|EPHA2|FGFR1|FGFR2|FLT1|FLT4|FRK|KDR|KIT|MAPK11|NTRK1|PDGFRA|PDGFRB|RAF1|RET|TEK	trt	NA	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
-BRD-A09722536-002-18-0	CMSMOCZEIVJLDB-UHFFFAOYSA-N	cyclophosphamide	2907.0	CYP2A6|CYP2B6|CYP2C18|CYP2C19|CYP2C8|CYP2C9|CYP2D6|CYP3A4|CYP3A5|CYP3A7	trt	NA	O=P1(N(CCCl)CCCl)NCCCO1	InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
+BRD-K47978074-001-03-2	LENZDBCJOHFCAS-UHFFFAOYSA-N	trometamol	6503	AMD1|CANT1|DCN|NEIL1|VEGFA	trt	NA	NC(CO)(CO)CO	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
+BRD-K22134346-001-22-3	RYMZZMVNJRMUDD-UHFFFAOYSA-N	simvastatin	54454	HMGCR|ITGB2	trt	NA	CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
+BRD-K16542329-001-16-8	REZGGXNDEMKIQB-UHFFFAOYSA-N	zaprinast	5722	GPR35|PDE1A|PDE4D|PDE5A|PDE9A	trt	NA	CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
+BRD-A10188456-001-04-9	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5702035	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
+BRD-K93632104-001-17-2	YGSDEFSMJLZEOE-UHFFFAOYSA-N	salicylic-acid	118212070	AKR1C1|PTGS1|PTGS2	trt	NA	O=C(O)c1ccccc1O	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
+BRD-A69636825-003-04-7	HSUGRBWQSSZJOP-UHFFFAOYSA-N	diltiazem	3076	CACNA1C|CACNA1S|CACNA2D1|CACNG1|HTR3A|KCNA5	trt	NA	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
+BRD-K19227686-001-18-6	KJFMBFZCATUALV-UHFFFAOYSA-N	phenolphthalein	4764	UGT1A9	trt	NA	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
+BRD-K98763141-001-30-8	JZFPYUNJRRFVQU-UHFFFAOYSA-N	niflumic-acid	4488	ANO1|CLCN1|CLCNKA|CLCNKB|KCNQ1|PLA2G1B|PLA2G4A|PTGS1|PTGS2|UGT1A9	trt	NA	O=C(O)c1ccc[nH]c1=Nc1cccc(C(F)(F)F)c1	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
+BRD-A15397381-001-02-5	LEVWYRKDKASIDU-UHFFFAOYSA-N	L-Cystine	24798687	CTNS|SLC3A1|SLC7A11|SLC7A9	trt	NA	NC(CSSCC(N)C(=O)O)C(=O)O	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
+BRD-K46625559-001-01-8	XRVDGNKRPOAQTN-UHFFFAOYSA-N	ozanimod	52938427	S1PR1	trt	NA	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3
+BRD-A10739734-003-09-8	RATZLMXRALDSJW-UHFFFAOYSA-N	efaroxan	72016	ADORA2A	trt	NA	CCC1(C2=NCCN2)Cc2ccccc2O1	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
+BRD-K11796549-001-05-2	UQNAFPHGVPVTAL-UHFFFAOYSA-N	NBQX	3272524	GRIA1|GRIA2|GRIA3|GRIA4|GRIK1|GRIN1|GRIN2A|GRIN2B	trt	NA	NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
+BRD-K26521938-001-07-2	XEYBRNLFEZDVAW-UHFFFAOYSA-N	dinoprostone	5280360	CATSPER1|CATSPER2|CATSPER3|CATSPER4|PTGDR|PTGDR2|PTGER1|PTGER2|PTGER3|PTGER4|PTGFR|TBXA2R	trt	NA	CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
+BRD-A07207424-001-14-0	PDMUULPVBYQBBK-UHFFFAOYSA-N	Ro-20-1724	5087	PDE3A|PDE4A|PDE4B|PDE4C|PDE4D	trt	NA	CCCCOc1cc(CC2CNC(=O)N2)ccc1OC	InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
+BRD-K72815923-034-02-0	JOLJIIDDOBNFHW-UHFFFAOYSA-N	xanomeline	60809	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|HTR1A|HTR1B|HTR1D|HTR1E|HTR1F|HTR2A|HTR2B|HTR2C|HTR6|HTR7	trt	NA	CCCCCCOc1nsnc1C1=CCCN(C)C1	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
+BRD-K01825589-310-02-9	VCKUSRYTPJJLNI-UHFFFAOYSA-N	terazosin	5401	ADRA1A|ADRA1B|ADRA1D|KCNH2|KCNH6|KCNH7	trt	NA	COc1cc2[nH]c(N3CCN(C(=O)C4CCCO4)CC3)nc(=N)c2cc1OC	InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
+BRD-K68567222-001-01-2	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	6604934	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
+BRD-K01825660-322-01-9	SNICXCGAKADSCV-UHFFFAOYSA-N	nicotine	942	CHAT|CHRNA10|CHRNA2|CHRNA3|CHRNA4|CHRNA5|CHRNA6|CHRNA7|CHRNA9|CHRNB2|CHRNB3|CHRNB4|CYP19A1|TBXAS1|TRPA1	trt	NA	CN1CCCC1c1cccnc1	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
+BRD-K08953028-001-09-6	VDQLKIBLTMPAHI-UHFFFAOYSA-N	U-0521	21632	COMT	trt	NA	CC(C)C(=O)c1ccc(O)c(O)c1	InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
+BRD-K20093108-001-02-3	NXNKJLOEGWSJGI-UHFFFAOYSA-N	BMS-587101	11635371	ITGAL|ITGB2	trt	NA	CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1cc(C(=O)O)cs1)CC2c1ccc(C#N)cc1	InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)
+BRD-A58048407-001-20-4	SVMHYHIZWOJKDL-UHFFFAOYSA-N	nimodipine	4497	AHR|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNB1|CACNB2|CACNB3|CACNB4|CFTR|NR3C2	trt	NA	COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,18-19H,9-10H2,1-5H3
+BRD-K80970344-201-08-6	VSWDORGPIHIGNW-UHFFFAOYSA-N	pyrrolidine-dithiocarbamate	65351	HSD11B1|RELA	trt	NA	S=C(S)N1CCCC1	InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)
+BRD-K18289362-001-02-2	ZESFDAKNYJQYKO-UHFFFAOYSA-N	PF-915275	23725123	HSD11B1	trt	NA	N#Cc1ccc(-c2ccc(S(=O)(=O)N=c3cccc(N)[nH]3)cc2)cc1	InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
+BRD-K43330982-001-02-3	RNSLRQNDXRSASX-UHFFFAOYSA-N	JTE-013	10223146	P2RY10|S1PR2	trt	NA	Cc1nn(C)c2[nH]c(=NNC(=O)N=c3cc(Cl)[nH]c(Cl)c3)cc(C(C)C)c12	InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
+BRD-K05878375-236-05-7	FERIUCNNQQJTOY-UHFFFAOYSA-N	sodium-butyrate	264	BCHE|FFAR2|FFAR3|HDAC1|HDAC2|HDAC3|HDAC8	trt	NA	CCCC(=O)O	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
+BRD-K91543828-001-02-0	FPVKHBSQESCIEP-UHFFFAOYSA-N	pentostatin	439693	ADA	trt	NA	OCC1OC(n2cnc3c2N=CNCC3O)CC1O	InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)
+BRD-K48830578-001-01-9	ICDMLAQPOAVWNH-UHFFFAOYSA-N	OMDM-2	6604915	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)Cc1ccc(O)cc1	InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)28-25(23-29)22-24-18-20-26(30)21-19-24/h9-10,18-21,25,29-30H,2-8,11-17,22-23H2,1H3,(H,28,31)
+BRD-A72767275-003-01-6	WJBLNOPPDWQMCH-UHFFFAOYSA-N	nalmefene	4422	OPRD1|OPRK1|OPRM1	trt	NA	C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5	InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
+BRD-K70586315-001-02-4	CXUCKELNYMZTRT-UHFFFAOYSA-N	1-EBIO	82320	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	CCn1c(=O)[nH]c2ccccc21	InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
+BRD-K40109029-001-02-9	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	SB-505124	9858940	TGFBR1	trt	NA	Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1	InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
+BRD-A83029242-001-06-1	DTGLZDAWLRGWQN-UHFFFAOYSA-N	prasugrel	6918456	P2RY12	trt	NA	CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
+BRD-K57313110-001-06-8	GUUGZPSUOTWOMD-UHFFFAOYSA-N	pidolic-acid	7405	ADAM28|AMY1A|AMY2A|AMY2B|ANG|CCL8|HCRT|IGLC1|KRTAP5-2|TFF2|VEGFA	trt	NA	Oc1ccc(C(O)O)[nH]1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,5-9H
+BRD-K15502390-001-20-9	NQDJXKOVJZTUJA-UHFFFAOYSA-N	nevirapine	4463	CYP1A2|CYP2A6|CYP2B6|CYP2C9|CYP2D6|CYP3A4|CYP3A5	trt	NA	Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1	InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
+BRD-K92049597-001-20-8	FNYLWPVRPXGIIP-UHFFFAOYSA-N	triamterene	5546	SCNN1A|SCNN1B|SCNN1D|SCNN1G	trt	NA	N=c1[nH]c(=N)c2nc(-c3ccccc3)c(=N)[nH]c2[nH]1	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
+BRD-K16730910-001-07-3	FNHKPVJBJVTLMP-UHFFFAOYSA-N	regorafenib	11167602	ABL1|BRAF|DDR2|EPHA2|FGFR1|FGFR2|FLT1|FLT4|FRK|KDR|KIT|MAPK11|NTRK1|PDGFRA|PDGFRB|RAF1|RET|TEK	trt	NA	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
+BRD-A09722536-002-18-0	CMSMOCZEIVJLDB-UHFFFAOYSA-N	cyclophosphamide	2907	CYP2A6|CYP2B6|CYP2C18|CYP2C19|CYP2C8|CYP2C9|CYP2D6|CYP3A4|CYP3A5|CYP3A7	trt	NA	O=P1(N(CCCl)CCCl)NCCCO1	InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
 BRD-K18895904-001-16-1	WXPNDRBBWZMPQG-UHFFFAOYSA-N	olanzapine	NA	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|ADRB1|ADRB2|ADRB3|CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|DRD1|DRD2|DRD3|DRD4|DRD5|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|HRH1|HRH2|HRH4|HTR1A|HTR1B|HTR1D|HTR1E|HTR1F|HTR2A|HTR2B|HTR2C|HTR3A|HTR5A|HTR6|HTR7	trt	NA	Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
-BRD-A25569250-001-03-3	LLIFMNUXGDHTRO-UHFFFAOYSA-N	KI-16425	10367662.0	LPAR1|LPAR3	trt	NA	Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
-BRD-K29895144-001-01-0	RQVGFDBMONQTBC-UHFFFAOYSA-N	SKLB1002	71461003.0	KDR	trt	NA	COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC	InChI=1S/C13H12N4O2S2/c1-7-16-17-13(20-7)21-12-8-4-10(18-2)11(19-3)5-9(8)14-6-15-12/h4-6H,1-3H3
-BRD-K67017579-001-28-1	RRGUKTPIGVIEKM-UHFFFAOYSA-N	cilostazol	2754.0	PDE3A|PDE3B	trt	NA	O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
-BRD-K77060810-001-01-5	NEMHKCNXXRQYRF-UHFFFAOYSA-N	AZD1283	23649325.0	P2RY12	trt	NA	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C	InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
-BRD-K68982262-001-01-4	DJKJVWJQAVGLHJ-UHFFFAOYSA-N	A-987306	25109291.0	ADORA1|AVPR1A|CCR1|CHRM1|CHRM2|CHRM3|CHRM4|DRD3|HTR1A|HTR1B|HTR2A|HTR2B|HTR3A|TACR2	trt	NA	N=c1nc(N2CCNCC2)c2c([nH]1)C1=C(CC2)OC2CCCCC12	InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)
-BRD-K24616672-003-20-1	MFDFERRIHVXMIY-UHFFFAOYSA-N	procaine	4914.0	CHRNA2|GRIN3A|HTR3A|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|MAOA|MAOB|RYR1|RYR2|SCN10A|SLC6A3	trt	NA	CCN(CC)CCOC(=O)c1ccc(N)cc1	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
-BRD-A82396632-008-30-8	BYBLEWFAAKGYCD-UHFFFAOYSA-N	miconazole	4189.0	KCNH2|KCNH6|KCNH7|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|NOS2|NOS3|TRPM2|TRPV5	trt	NA	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
-BRD-K61250553-003-30-6	RDOIQAHITMMDAJ-UHFFFAOYSA-N	loperamide	3955.0	CACNA1A|CALM1|OPRD1|OPRK1|OPRM1|POMC	trt	NA	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
-BRD-K70358946-001-17-3	CEUORZQYGODEFX-UHFFFAOYSA-N	aripiprazole	60795.0	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|DRD1|DRD2|DRD3|DRD4|DRD5|HRH1|HTR1A|HTR1B|HTR1D|HTR1E|HTR2A|HTR2C|HTR3A|HTR6|HTR7	trt	NA	O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
-NA	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	DMSO	679.0	NA	control	negcon	C[S+](C)[O-]	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
+BRD-A25569250-001-03-3	LLIFMNUXGDHTRO-UHFFFAOYSA-N	KI-16425	10367662	LPAR1|LPAR3	trt	NA	Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
+BRD-K29895144-001-01-0	RQVGFDBMONQTBC-UHFFFAOYSA-N	SKLB1002	71461003	KDR	trt	NA	COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC	InChI=1S/C13H12N4O2S2/c1-7-16-17-13(20-7)21-12-8-4-10(18-2)11(19-3)5-9(8)14-6-15-12/h4-6H,1-3H3
+BRD-K67017579-001-28-1	RRGUKTPIGVIEKM-UHFFFAOYSA-N	cilostazol	2754	PDE3A|PDE3B	trt	NA	O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
+BRD-K77060810-001-01-5	NEMHKCNXXRQYRF-UHFFFAOYSA-N	AZD1283	23649325	P2RY12	trt	NA	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C	InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
+BRD-K68982262-001-01-4	DJKJVWJQAVGLHJ-UHFFFAOYSA-N	A-987306	25109291	ADORA1|AVPR1A|CCR1|CHRM1|CHRM2|CHRM3|CHRM4|DRD3|HTR1A|HTR1B|HTR2A|HTR2B|HTR3A|TACR2	trt	NA	N=c1nc(N2CCNCC2)c2c([nH]1)C1=C(CC2)OC2CCCCC12	InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)
+BRD-K24616672-003-20-1	MFDFERRIHVXMIY-UHFFFAOYSA-N	procaine	4914	CHRNA2|GRIN3A|HTR3A|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|MAOA|MAOB|RYR1|RYR2|SCN10A|SLC6A3	trt	NA	CCN(CC)CCOC(=O)c1ccc(N)cc1	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
+BRD-A82396632-008-30-8	BYBLEWFAAKGYCD-UHFFFAOYSA-N	miconazole	4189	KCNH2|KCNH6|KCNH7|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|NOS2|NOS3|TRPM2|TRPV5	trt	NA	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
+BRD-K61250553-003-30-6	RDOIQAHITMMDAJ-UHFFFAOYSA-N	loperamide	3955	CACNA1A|CALM1|OPRD1|OPRK1|OPRM1|POMC	trt	NA	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
+BRD-K70358946-001-17-3	CEUORZQYGODEFX-UHFFFAOYSA-N	aripiprazole	60795	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|DRD1|DRD2|DRD3|DRD4|DRD5|HRH1|HTR1A|HTR1B|HTR1D|HTR1E|HTR2A|HTR2C|HTR3A|HTR6|HTR7	trt	NA	O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
+NA	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	DMSO	679	NA	control	negcon	C[S+](C)[O-]	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
diff --git a/JUMP-Target-2_compound_metadata.tsv b/JUMP-Target-2_compound_metadata.tsv
index 0867a88..a3d30c5 100644
--- a/JUMP-Target-2_compound_metadata.tsv
+++ b/JUMP-Target-2_compound_metadata.tsv
@@ -1,316 +1,316 @@
 broad_sample	InChIKey	pert_iname	pubchem_cid	target_list	pert_type	control_type	smiles	InChI
-BRD-K09338665-001-07-1	KBPLFHHGFOOTCA-UHFFFAOYSA-N	1-octanol	957.0	GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1	trt	NA	CCCCCCCCO	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
-BRD-K48278478-001-01-2	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinine	94175.0	GP9|KCNB2|KCNN4|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
-BRD-A85242401-001-12-3	LPYXWGMUVRGUOY-UHFFFAOYSA-N	ascorbic-acid	9888239.0	ALKBH2|ALKBH3|BBOX1|DBH|EGLN1|EGLN2|EGLN3|KDM5D|LCT|OGFOD1|OGFOD2|P3H1|P3H2|P3H3|P4HA1|P4HTM|PAM|PHYH|PLOD1|PLOD2|PLOD3|SLC23A1|SLC23A2|TMLHE	trt	NA	OCC(O)c1oc(O)c(O)c1O	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
-BRD-K93632104-001-17-2	YGSDEFSMJLZEOE-UHFFFAOYSA-N	salicylic-acid	118212070.0	AKR1C1|PTGS1|PTGS2	trt	NA	O=C(O)c1ccccc1O	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
-BRD-K57313110-001-06-8	GUUGZPSUOTWOMD-UHFFFAOYSA-N	pidolic-acid	7405.0	ADAM28|AMY1A|AMY2A|AMY2B|ANG|CCL8|HCRT|IGLC1|KRTAP5-2|TFF2|VEGFA	trt	NA	Oc1ccc(C(O)O)[nH]1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,5-9H
-BRD-K25244359-066-04-9	WPEWQEMJFLWMLV-UHFFFAOYSA-N	apatinib	11315474.0	CSK|KDR|KIT|RET	trt	NA	N#CC1(c2ccc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)cc2)CCCC1	InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
-BRD-K44067360-001-30-3	LPEPZBJOKDYZAD-UHFFFAOYSA-N	flufenamic-acid	3371.0	AKR1C3|ANO1|AR|GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1|PANX1|PANX2|PANX3|PKD2L1|PTGS1|PTGS2|TRPC5|TRPM2|TRPM5	trt	NA	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
-BRD-K73276278-305-02-9	CYYNMPPFEJPBJD-UHFFFAOYSA-N	MCOPPB	24800108.0	OPRL1	trt	NA	CC1(N2CCC(n3c(C4CCCNC4)nc4ccccc43)CC2)CCCCCCC1	InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3
-BRD-K59058747-001-22-9	PWKSKIMOESPYIA-UHFFFAOYSA-N	acetylcysteine	12035.0	ACY1|CHUK|GRIN1|GRIN2A|GRIN2B|GRIN2D|GRIN3A|GSS|IKBKB|RELA|SLC7A11	trt	NA	CC(=O)NC(CS)C(=O)O	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
-BRD-K68982262-001-02-9	DJKJVWJQAVGLHJ-UHFFFAOYSA-N	A-987306	25109291.0	ADORA1|AVPR1A|CCR1|CHRM1|CHRM2|CHRM3|CHRM4|DRD3|HTR1A|HTR1B|HTR2A|HTR2B|HTR3A|TACR2	trt	NA	N=c1nc(N2CCNCC2)c2c([nH]1)C1=C(CC2)OC2CCCCC12	InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)
-BRD-A20697603-001-07-2	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	101290202.0	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
-BRD-A20697603-001-07-2	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	101290202.0	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
-BRD-A54139254-001-10-9	AZYDQCGCBQYFSE-UHFFFAOYSA-N	4-CMTB	4307629.0	FFAR2	trt	NA	CC(C)C(C(=O)N=c1[nH]ccs1)c1ccc(Cl)cc1	InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)
-BRD-K26521938-001-07-2	XEYBRNLFEZDVAW-UHFFFAOYSA-N	dinoprostone	5280360.0	CATSPER1|CATSPER2|CATSPER3|CATSPER4|PTGDR|PTGDR2|PTGER1|PTGER2|PTGER3|PTGER4|PTGFR|TBXA2R	trt	NA	CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
-BRD-K43330982-001-04-9	RNSLRQNDXRSASX-UHFFFAOYSA-N	JTE-013	10223146.0	P2RY10|S1PR2	trt	NA	Cc1nn(C)c2[nH]c(=NNC(=O)N=c3cc(Cl)[nH]c(Cl)c3)cc(C(C)C)c12	InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
-BRD-K05878375-236-05-7	FERIUCNNQQJTOY-UHFFFAOYSA-N	sodium-butyrate	264.0	BCHE|FFAR2|FFAR3|HDAC1|HDAC2|HDAC3|HDAC8	trt	NA	CCCC(=O)O	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
-BRD-K51485109-001-02-9	WLBUICQBNZXIDJ-UHFFFAOYSA-N	LDN-27219	1150683.0	TGM2	trt	NA	NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1	InChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
-BRD-A15397381-001-02-5	LEVWYRKDKASIDU-UHFFFAOYSA-N	L-Cystine	24798687.0	CTNS|SLC3A1|SLC7A11|SLC7A9	trt	NA	NC(CSSCC(N)C(=O)O)C(=O)O	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
-BRD-K15502390-001-19-1	NQDJXKOVJZTUJA-UHFFFAOYSA-N	nevirapine	4463.0	CYP1A2|CYP2A6|CYP2B6|CYP2C9|CYP2D6|CYP3A4|CYP3A5	trt	NA	Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1	InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
-BRD-A43005764-003-02-9	NUIKTBLZSPQGCP-UHFFFAOYSA-N	CYM-5442	25110406.0	S1PR1	trt	NA	CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC	InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
-BRD-K38512030-001-01-7	HJYYPODYNSCCOU-UHFFFAOYSA-N	rifamycin	6324616.0	SLCO1A2|SLCO1B1|SLCO1B3|SLCO2B1	trt	NA	COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)
-BRD-K50720187-050-09-0	JUUFBMODXQKSTD-UHFFFAOYSA-N	flupirtine	53276.0	ADRA2A|KCNQ1|KCNQ2	trt	NA	CCOC(=O)Nc1ccc(=NCc2ccc(F)cc2)[nH]c1N	InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
-BRD-K02554563-001-01-6	ZIUDADZJCKGWKR-UHFFFAOYSA-N	PF-05190457	58438464.0	GHSR	trt	NA	Cc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3
-BRD-K68567222-001-02-0	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	6604934.0	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
-BRD-K68567222-001-02-0	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	6604934.0	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
-BRD-K81801188-001-02-8	NVRXTLZYXZNATH-UHFFFAOYSA-N	PP-121	24905142.0	ABL1|EGFR|HCK|KDR|MTOR|PDGFRA|PIK3CA|PIK3CB|PIK3CD|PIK3CG|PRKDC|SRC	trt	NA	N=c1[nH]cnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
-BRD-K08953028-001-09-6	VDQLKIBLTMPAHI-UHFFFAOYSA-N	U-0521	21632.0	COMT	trt	NA	CC(C)C(=O)c1ccc(O)c(O)c1	InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
-BRD-K47598052-001-14-1	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	PP-1	1400.0	HCK|RET	trt	NA	Cc1ccc(-c2nn(C(C)(C)C)c3[nH]cnc(=N)c23)cc1	InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
-BRD-K37602296-001-02-9	ROBYKNONIPZMTK-UHFFFAOYSA-N	NS-309	11637204.0	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12	InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
-BRD-K60659193-001-01-0	YYOOFJZTRCPVFD-UHFFFAOYSA-N	CVT-10216	23661666.0	ALDH2	trt	NA	CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1	InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
-BRD-A07207424-001-15-9	PDMUULPVBYQBBK-UHFFFAOYSA-N	Ro-20-1724	5087.0	PDE3A|PDE4A|PDE4B|PDE4C|PDE4D	trt	NA	CCCCOc1cc(CC2CNC(=O)N2)ccc1OC	InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
-BRD-K29895144-001-01-0	RQVGFDBMONQTBC-UHFFFAOYSA-N	SKLB1002	71461003.0	KDR	trt	NA	COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC	InChI=1S/C13H12N4O2S2/c1-7-16-17-13(20-7)21-12-8-4-10(18-2)11(19-3)5-9(8)14-6-15-12/h4-6H,1-3H3
-BRD-K40109029-001-03-7	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	SB-505124	9858940.0	TGFBR1	trt	NA	Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1	InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
-BRD-A09722536-002-18-0	CMSMOCZEIVJLDB-UHFFFAOYSA-N	cyclophosphamide	2907.0	CYP2A6|CYP2B6|CYP2C18|CYP2C19|CYP2C8|CYP2C9|CYP2D6|CYP3A4|CYP3A5|CYP3A7	trt	NA	O=P1(N(CCCl)CCCl)NCCCO1	InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
-BRD-K26439554-001-02-9	HFYPTENHTPNXGP-UHFFFAOYSA-N	H2L-5765834	1365686.0	LPAR1|LPAR3	trt	NA	O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O	InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
-BRD-K70586315-001-02-4	CXUCKELNYMZTRT-UHFFFAOYSA-N	1-EBIO	82320.0	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	CCn1c(=O)[nH]c2ccccc21	InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
-BRD-K29151923-001-02-9	FMYGNANMYYHBSU-UHFFFAOYSA-N	CYM-5520	25110470.0	S1PR2	trt	NA	Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1	InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3
-BRD-K17849083-001-32-9	NZHGWWWHIYHZNX-UHFFFAOYSA-N	tranilast	5282230.0	HPGDS|HRH1	trt	NA	COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
-BRD-K70463136-001-02-9	CDJNNOJINJAXPV-UHFFFAOYSA-N	BAY-87-2243	67377767.0	HIF1A	trt	NA	Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1	InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3
-BRD-K22482860-001-20-6	NUKYPUAOHBNCPY-UHFFFAOYSA-N	dalfampridine	1727.0	KCNA1|KCNA10|KCNA2|KCNA3|KCNA4|KCNA5|KCNA6|KCNA7|KCNB1|KCNB2|KCNC1|KCNC2|KCNC3|KCNC4|KCND1|KCND2|KCND3|KCNF1|KCNG1|KCNG2|KCNG3|KCNG4|KCNH1|KCNH2|KCNH3|KCNH4|KCNH5|KCNH6|KCNH7|KCNH8|KCNJ13|KCNJ5|KCNQ1|KCNQ2|KCNQ3|KCNQ4|KCNQ5|KCNS1|KCNS2|KCNS3|KCNV1|KCNV2	trt	NA	N=c1cc[nH]cc1	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
-BRD-K74913225-001-16-9	HCRKCZRJWPKOAR-UHFFFAOYSA-N	brinzolamide	68844.0	CA1|CA12|CA14|CA2|CA4|CA5A|CA7	trt	NA	CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
+BRD-K09338665-001-07-1	KBPLFHHGFOOTCA-UHFFFAOYSA-N	1-octanol	957	GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1	trt	NA	CCCCCCCCO	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
+BRD-K48278478-001-01-2	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinine	94175	GP9|KCNB2|KCNN4|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
+BRD-A85242401-001-12-3	LPYXWGMUVRGUOY-UHFFFAOYSA-N	ascorbic-acid	9888239	ALKBH2|ALKBH3|BBOX1|DBH|EGLN1|EGLN2|EGLN3|KDM5D|LCT|OGFOD1|OGFOD2|P3H1|P3H2|P3H3|P4HA1|P4HTM|PAM|PHYH|PLOD1|PLOD2|PLOD3|SLC23A1|SLC23A2|TMLHE	trt	NA	OCC(O)c1oc(O)c(O)c1O	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
+BRD-K93632104-001-17-2	YGSDEFSMJLZEOE-UHFFFAOYSA-N	salicylic-acid	118212070	AKR1C1|PTGS1|PTGS2	trt	NA	O=C(O)c1ccccc1O	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
+BRD-K57313110-001-06-8	GUUGZPSUOTWOMD-UHFFFAOYSA-N	pidolic-acid	7405	ADAM28|AMY1A|AMY2A|AMY2B|ANG|CCL8|HCRT|IGLC1|KRTAP5-2|TFF2|VEGFA	trt	NA	Oc1ccc(C(O)O)[nH]1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,5-9H
+BRD-K25244359-066-04-9	WPEWQEMJFLWMLV-UHFFFAOYSA-N	apatinib	11315474	CSK|KDR|KIT|RET	trt	NA	N#CC1(c2ccc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)cc2)CCCC1	InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
+BRD-K44067360-001-30-3	LPEPZBJOKDYZAD-UHFFFAOYSA-N	flufenamic-acid	3371	AKR1C3|ANO1|AR|GJA1|GJA10|GJA3|GJA4|GJA5|GJA8|GJA9|GJB1|GJB2|GJB3|GJB4|GJB5|GJB6|GJB7|GJC1|GJC2|GJC3|GJD2|GJD3|GJD4|GJE1|PANX1|PANX2|PANX3|PKD2L1|PTGS1|PTGS2|TRPC5|TRPM2|TRPM5	trt	NA	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
+BRD-K73276278-305-02-9	CYYNMPPFEJPBJD-UHFFFAOYSA-N	MCOPPB	24800108	OPRL1	trt	NA	CC1(N2CCC(n3c(C4CCCNC4)nc4ccccc43)CC2)CCCCCCC1	InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3
+BRD-K59058747-001-22-9	PWKSKIMOESPYIA-UHFFFAOYSA-N	acetylcysteine	12035	ACY1|CHUK|GRIN1|GRIN2A|GRIN2B|GRIN2D|GRIN3A|GSS|IKBKB|RELA|SLC7A11	trt	NA	CC(=O)NC(CS)C(=O)O	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
+BRD-K68982262-001-02-9	DJKJVWJQAVGLHJ-UHFFFAOYSA-N	A-987306	25109291	ADORA1|AVPR1A|CCR1|CHRM1|CHRM2|CHRM3|CHRM4|DRD3|HTR1A|HTR1B|HTR2A|HTR2B|HTR3A|TACR2	trt	NA	N=c1nc(N2CCNCC2)c2c([nH]1)C1=C(CC2)OC2CCCCC12	InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)
+BRD-A20697603-001-07-2	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	101290202	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
+BRD-A20697603-001-07-2	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	101290202	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
+BRD-A54139254-001-10-9	AZYDQCGCBQYFSE-UHFFFAOYSA-N	4-CMTB	4307629	FFAR2	trt	NA	CC(C)C(C(=O)N=c1[nH]ccs1)c1ccc(Cl)cc1	InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)
+BRD-K26521938-001-07-2	XEYBRNLFEZDVAW-UHFFFAOYSA-N	dinoprostone	5280360	CATSPER1|CATSPER2|CATSPER3|CATSPER4|PTGDR|PTGDR2|PTGER1|PTGER2|PTGER3|PTGER4|PTGFR|TBXA2R	trt	NA	CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
+BRD-K43330982-001-04-9	RNSLRQNDXRSASX-UHFFFAOYSA-N	JTE-013	10223146	P2RY10|S1PR2	trt	NA	Cc1nn(C)c2[nH]c(=NNC(=O)N=c3cc(Cl)[nH]c(Cl)c3)cc(C(C)C)c12	InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
+BRD-K05878375-236-05-7	FERIUCNNQQJTOY-UHFFFAOYSA-N	sodium-butyrate	264	BCHE|FFAR2|FFAR3|HDAC1|HDAC2|HDAC3|HDAC8	trt	NA	CCCC(=O)O	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
+BRD-K51485109-001-02-9	WLBUICQBNZXIDJ-UHFFFAOYSA-N	LDN-27219	1150683	TGM2	trt	NA	NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1	InChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
+BRD-A15397381-001-02-5	LEVWYRKDKASIDU-UHFFFAOYSA-N	L-Cystine	24798687	CTNS|SLC3A1|SLC7A11|SLC7A9	trt	NA	NC(CSSCC(N)C(=O)O)C(=O)O	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
+BRD-K15502390-001-19-1	NQDJXKOVJZTUJA-UHFFFAOYSA-N	nevirapine	4463	CYP1A2|CYP2A6|CYP2B6|CYP2C9|CYP2D6|CYP3A4|CYP3A5	trt	NA	Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1	InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
+BRD-A43005764-003-02-9	NUIKTBLZSPQGCP-UHFFFAOYSA-N	CYM-5442	25110406	S1PR1	trt	NA	CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC	InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
+BRD-K38512030-001-01-7	HJYYPODYNSCCOU-UHFFFAOYSA-N	rifamycin	6324616	SLCO1A2|SLCO1B1|SLCO1B3|SLCO2B1	trt	NA	COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)
+BRD-K50720187-050-09-0	JUUFBMODXQKSTD-UHFFFAOYSA-N	flupirtine	53276	ADRA2A|KCNQ1|KCNQ2	trt	NA	CCOC(=O)Nc1ccc(=NCc2ccc(F)cc2)[nH]c1N	InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
+BRD-K02554563-001-01-6	ZIUDADZJCKGWKR-UHFFFAOYSA-N	PF-05190457	58438464	GHSR	trt	NA	Cc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3
+BRD-K68567222-001-02-0	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	6604934	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
+BRD-K68567222-001-02-0	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	6604934	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
+BRD-K81801188-001-02-8	NVRXTLZYXZNATH-UHFFFAOYSA-N	PP-121	24905142	ABL1|EGFR|HCK|KDR|MTOR|PDGFRA|PIK3CA|PIK3CB|PIK3CD|PIK3CG|PRKDC|SRC	trt	NA	N=c1[nH]cnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
+BRD-K08953028-001-09-6	VDQLKIBLTMPAHI-UHFFFAOYSA-N	U-0521	21632	COMT	trt	NA	CC(C)C(=O)c1ccc(O)c(O)c1	InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
+BRD-K47598052-001-14-1	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	PP-1	1400	HCK|RET	trt	NA	Cc1ccc(-c2nn(C(C)(C)C)c3[nH]cnc(=N)c23)cc1	InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
+BRD-K37602296-001-02-9	ROBYKNONIPZMTK-UHFFFAOYSA-N	NS-309	11637204	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12	InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
+BRD-K60659193-001-01-0	YYOOFJZTRCPVFD-UHFFFAOYSA-N	CVT-10216	23661666	ALDH2	trt	NA	CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1	InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
+BRD-A07207424-001-15-9	PDMUULPVBYQBBK-UHFFFAOYSA-N	Ro-20-1724	5087	PDE3A|PDE4A|PDE4B|PDE4C|PDE4D	trt	NA	CCCCOc1cc(CC2CNC(=O)N2)ccc1OC	InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
+BRD-K29895144-001-01-0	RQVGFDBMONQTBC-UHFFFAOYSA-N	SKLB1002	71461003	KDR	trt	NA	COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC	InChI=1S/C13H12N4O2S2/c1-7-16-17-13(20-7)21-12-8-4-10(18-2)11(19-3)5-9(8)14-6-15-12/h4-6H,1-3H3
+BRD-K40109029-001-03-7	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	SB-505124	9858940	TGFBR1	trt	NA	Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1	InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
+BRD-A09722536-002-18-0	CMSMOCZEIVJLDB-UHFFFAOYSA-N	cyclophosphamide	2907	CYP2A6|CYP2B6|CYP2C18|CYP2C19|CYP2C8|CYP2C9|CYP2D6|CYP3A4|CYP3A5|CYP3A7	trt	NA	O=P1(N(CCCl)CCCl)NCCCO1	InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
+BRD-K26439554-001-02-9	HFYPTENHTPNXGP-UHFFFAOYSA-N	H2L-5765834	1365686	LPAR1|LPAR3	trt	NA	O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O	InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
+BRD-K70586315-001-02-4	CXUCKELNYMZTRT-UHFFFAOYSA-N	1-EBIO	82320	KCNN1|KCNN2|KCNN3|KCNN4	trt	NA	CCn1c(=O)[nH]c2ccccc21	InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
+BRD-K29151923-001-02-9	FMYGNANMYYHBSU-UHFFFAOYSA-N	CYM-5520	25110470	S1PR2	trt	NA	Cc1cc(C(=O)Cn2cc(C#N)ccc2=O)c(C)n1Cc1ccccc1	InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3
+BRD-K17849083-001-32-9	NZHGWWWHIYHZNX-UHFFFAOYSA-N	tranilast	5282230	HPGDS|HRH1	trt	NA	COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
+BRD-K70463136-001-02-9	CDJNNOJINJAXPV-UHFFFAOYSA-N	BAY-87-2243	67377767	HIF1A	trt	NA	Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1	InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3
+BRD-K22482860-001-20-6	NUKYPUAOHBNCPY-UHFFFAOYSA-N	dalfampridine	1727	KCNA1|KCNA10|KCNA2|KCNA3|KCNA4|KCNA5|KCNA6|KCNA7|KCNB1|KCNB2|KCNC1|KCNC2|KCNC3|KCNC4|KCND1|KCND2|KCND3|KCNF1|KCNG1|KCNG2|KCNG3|KCNG4|KCNH1|KCNH2|KCNH3|KCNH4|KCNH5|KCNH6|KCNH7|KCNH8|KCNJ13|KCNJ5|KCNQ1|KCNQ2|KCNQ3|KCNQ4|KCNQ5|KCNS1|KCNS2|KCNS3|KCNV1|KCNV2	trt	NA	N=c1cc[nH]cc1	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
+BRD-K74913225-001-16-9	HCRKCZRJWPKOAR-UHFFFAOYSA-N	brinzolamide	68844	CA1|CA12|CA14|CA2|CA4|CA5A|CA7	trt	NA	CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
 BRD-K34581968-001-04-6	ZWVZORIKUNOTCS-UHFFFAOYSA-N	BMS-536924	NA	AKT1|CCNE1|CDK2|CYP3A4|ERBB2|IGF1R|KDR|LCK|MAPK1|MET|PDGFRA|PDGFRB	trt	NA	Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12	InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)
-BRD-K87158025-003-09-9	KXDROGADUISDGY-UHFFFAOYSA-N	benzamil	108107.0	ASIC1|PKD2L1|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC8A1	trt	NA	N=C(NCc1ccccc1)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
-BRD-K38272302-001-02-7	MNYJJHBAEYKXEG-UHFFFAOYSA-N	GK921	56682080.0	TGM2	trt	NA	C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1	InChI=1S/C21H20N4O/c1-2-7-17(8-3-1)10-11-19-21(26-16-15-25-13-4-5-14-25)24-18-9-6-12-22-20(18)23-19/h1-3,6-9,12H,4-5,13-16H2
-BRD-K75390981-300-04-9	PHSPJQZRQAJPPF-UHFFFAOYSA-N	N-alpha-Methylhistamine-dihydrochloride	912.0	HRH4	trt	NA	CNCCc1c[nH]cn1	InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
-BRD-K43570081-001-02-4	HGMSUJCQIUFZBJ-UHFFFAOYSA-N	geldanamycin	13017912.0	HSP90AA1|HSP90AB1	trt	NA	COC1=CC(C)=Cc2c(O)c(cc(O)c2OC)NC(=O)C(C)CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8,10-14,16-17,22,24,26,32-34H,9H2,1-7H3,(H2,30,36)(H,31,35)
-BRD-K91825936-001-03-9	XQYASZNUFDVMFH-UHFFFAOYSA-N	ZK811752	512282.0	CCR1	trt	NA	CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O	InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
-BRD-K46625559-001-01-8	XRVDGNKRPOAQTN-UHFFFAOYSA-N	ozanimod	52938427.0	S1PR1	trt	NA	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3
-BRD-K95785537-001-22-3	PBBRWFOVCUAONR-UHFFFAOYSA-N	PP-2	4878.0	ABL1|LCK|LYN|RIPK2|SRC	trt	NA	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(=N)[nH]cnc21	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
+BRD-K87158025-003-09-9	KXDROGADUISDGY-UHFFFAOYSA-N	benzamil	108107	ASIC1|PKD2L1|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC8A1	trt	NA	N=C(NCc1ccccc1)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
+BRD-K38272302-001-02-7	MNYJJHBAEYKXEG-UHFFFAOYSA-N	GK921	56682080	TGM2	trt	NA	C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1	InChI=1S/C21H20N4O/c1-2-7-17(8-3-1)10-11-19-21(26-16-15-25-13-4-5-14-25)24-18-9-6-12-22-20(18)23-19/h1-3,6-9,12H,4-5,13-16H2
+BRD-K75390981-300-04-9	PHSPJQZRQAJPPF-UHFFFAOYSA-N	N-alpha-Methylhistamine-dihydrochloride	912	HRH4	trt	NA	CNCCc1c[nH]cn1	InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
+BRD-K43570081-001-02-4	HGMSUJCQIUFZBJ-UHFFFAOYSA-N	geldanamycin	13017912	HSP90AA1|HSP90AB1	trt	NA	COC1=CC(C)=Cc2c(O)c(cc(O)c2OC)NC(=O)C(C)CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8,10-14,16-17,22,24,26,32-34H,9H2,1-7H3,(H2,30,36)(H,31,35)
+BRD-K91825936-001-03-9	XQYASZNUFDVMFH-UHFFFAOYSA-N	ZK811752	512282	CCR1	trt	NA	CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O	InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
+BRD-K46625559-001-01-8	XRVDGNKRPOAQTN-UHFFFAOYSA-N	ozanimod	52938427	S1PR1	trt	NA	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3
+BRD-K95785537-001-22-3	PBBRWFOVCUAONR-UHFFFAOYSA-N	PP-2	4878	ABL1|LCK|LYN|RIPK2|SRC	trt	NA	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(=N)[nH]cnc21	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
 BRD-K10670311-001-15-5	NCEXYHBECQHGNR-UHFFFAOYSA-N	sulfasalazine	NA	ACAT1|ALOX5|CHUK|IKBKB|PLA2G1B|PPARG|PTGS1|PTGS2|SLC46A1|SLC7A11|TBXAS1	trt	NA	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)N=c3cccc[nH]3)cc2)ccc1O	InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
-BRD-K36461289-001-05-8	PIMZUZSSNYHVCU-UHFFFAOYSA-N	picrotoxinin	7098683.0	GLRA1|GLRA2|GLRA3|GLRB|HTR3A|HTR3B	trt	NA	C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3
-BRD-K13094524-001-06-7	TXZPMHLMPKIUGK-UHFFFAOYSA-N	PFI-1	71271629.0	BRD4	control	poscon_cp	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
-BRD-K35498378-001-06-1	GCUCIFQCGJIRNT-UHFFFAOYSA-N	alrestatin	2120.0	AKR1B1	trt	NA	O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O	InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
-BRD-K14560436-001-02-9	VXBAJLGYBMTJCY-UHFFFAOYSA-N	TG-02	16739650.0	CDK1|CDK2|CDK7|CDK9|FLT3|JAK2	trt	NA	CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)
-BRD-K15819326-001-02-9	JVCWPUFNLFSKFS-UHFFFAOYSA-N	AC-710	54760053.0	CSF1R|FLT3|KIT|PDGFRA|PDGFRB	trt	NA	CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2)CC1(C)C	InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
+BRD-K36461289-001-05-8	PIMZUZSSNYHVCU-UHFFFAOYSA-N	picrotoxinin	7098683	GLRA1|GLRA2|GLRA3|GLRB|HTR3A|HTR3B	trt	NA	C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3
+BRD-K13094524-001-06-7	TXZPMHLMPKIUGK-UHFFFAOYSA-N	PFI-1	71271629	BRD4	control	poscon_cp	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
+BRD-K35498378-001-06-1	GCUCIFQCGJIRNT-UHFFFAOYSA-N	alrestatin	2120	AKR1B1	trt	NA	O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O	InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
+BRD-K14560436-001-02-9	VXBAJLGYBMTJCY-UHFFFAOYSA-N	TG-02	16739650	CDK1|CDK2|CDK7|CDK9|FLT3|JAK2	trt	NA	CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)
+BRD-K15819326-001-02-9	JVCWPUFNLFSKFS-UHFFFAOYSA-N	AC-710	54760053	CSF1R|FLT3|KIT|PDGFRA|PDGFRB	trt	NA	CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2)CC1(C)C	InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
 BRD-K91283740-003-01-6	MJSHVHLADKXCML-UHFFFAOYSA-N	UNC2025	NA	FLT3|MERTK	control	poscon_cp	CCCCN=c1nc2c(c[nH]1)c(-c1ccc(CN3CCN(C)CC3)cc1)cn2C1CCC(O)CC1	InChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)
-BRD-K08893438-001-04-9	QUIIIYITNGOFEI-UHFFFAOYSA-N	CCG-50014	2733079.0	RGS4|RGS8	trt	NA	Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1	InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3
-BRD-K66430217-001-03-8	DXZRBHUCOHBAHP-UHFFFAOYSA-N	KH-CB19	44237094.0	CLK1|CLK3|DYRK1A	control	poscon_cp	CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C	InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6,8,18H,3H2,1-2H3
-BRD-K72063794-003-02-9	ZQPXNYLXYNRFNP-UHFFFAOYSA-N	VU591	44123657.0	KCNJ1	trt	NA	O=[N+]([O-])c1ccc2[nH]c(COCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1	InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
-BRD-K04210847-001-21-9	TXUZVZSFRXZGTL-UHFFFAOYSA-N	afimoxifene	449459.0	ESR1|ESR2|ESRRG|PLD1|PRKCD|PRKCE|PRKCQ|PRKCZ	trt	NA	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
-BRD-K75748943-300-02-9	ZJMDTBBCNMGFMS-UHFFFAOYSA-N	DG-172	57342889.0	PPARD	trt	NA	CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1	InChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3
-BRD-K68143200-001-11-7	MAASHDQFQDDECQ-UHFFFAOYSA-N	NSC-95397	262093.0	CDC25A|CDC25B	trt	NA	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21	InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
-BRD-K03155172-001-02-2	JFUIMTGOQCQTPF-UHFFFAOYSA-N	GSK3787	2800647.0	PPARD	trt	NA	O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	InChI=1S/C15H12ClF3N2O3S/c16-12-4-1-10(2-5-12)14(22)20-7-8-25(23,24)13-6-3-11(9-21-13)15(17,18)19/h1-6,9H,7-8H2,(H,20,22)
-BRD-K26970495-001-02-7	VFSVKVQMZDJFQX-UHFFFAOYSA-N	CCG-63802	6057678.0	RGS4	trt	NA	Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)c1	InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3
-BRD-K07762753-001-04-4	RAMROQQYRRQPDL-UHFFFAOYSA-N	aminopurvalanol-a	6604931.0	CDK1|CDK2|CDK5|CDK6	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)
-BRD-K62949423-001-04-9	KFAKESMKRPNZTM-UHFFFAOYSA-N	NSC-625987	3004085.0	CDK2|CDK4	trt	NA	COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12	InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
-BRD-A22032524-074-09-9	YMDXSGBNCBQYGC-UHFFFAOYSA-N	amlodipine	2162.0	CA1|CACNA1B|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNA2D1|CACNA2D3|CACNB1|CACNB2|SMPD1	trt	NA	CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-17H,4,9-11,22H2,1-3H3
-BRD-K16444452-001-12-9	ZJVFLBOZORBYFE-UHFFFAOYSA-N	ibudilast	3671.0	IL1B|IL6|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE5A	trt	NA	CC(C)C(=O)c1c(C(C)C)nn2ccccc12	InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
-BRD-K05531427-001-01-7	VSVFLGPUZJTBSD-UHFFFAOYSA-N	briciclib	11248490.0	CCND1	trt	NA	COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[PH](=O)(=O)O)c2)c(OC)c1	InChI=1S/C19H22O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H,20,21,22)
+BRD-K08893438-001-04-9	QUIIIYITNGOFEI-UHFFFAOYSA-N	CCG-50014	2733079	RGS4|RGS8	trt	NA	Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1	InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3
+BRD-K66430217-001-03-8	DXZRBHUCOHBAHP-UHFFFAOYSA-N	KH-CB19	44237094	CLK1|CLK3|DYRK1A	control	poscon_cp	CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C	InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6,8,18H,3H2,1-2H3
+BRD-K72063794-003-02-9	ZQPXNYLXYNRFNP-UHFFFAOYSA-N	VU591	44123657	KCNJ1	trt	NA	O=[N+]([O-])c1ccc2[nH]c(COCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1	InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
+BRD-K04210847-001-21-9	TXUZVZSFRXZGTL-UHFFFAOYSA-N	afimoxifene	449459	ESR1|ESR2|ESRRG|PLD1|PRKCD|PRKCE|PRKCQ|PRKCZ	trt	NA	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
+BRD-K75748943-300-02-9	ZJMDTBBCNMGFMS-UHFFFAOYSA-N	DG-172	57342889	PPARD	trt	NA	CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1	InChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3
+BRD-K68143200-001-11-7	MAASHDQFQDDECQ-UHFFFAOYSA-N	NSC-95397	262093	CDC25A|CDC25B	trt	NA	O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21	InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
+BRD-K03155172-001-02-2	JFUIMTGOQCQTPF-UHFFFAOYSA-N	GSK3787	2800647	PPARD	trt	NA	O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	InChI=1S/C15H12ClF3N2O3S/c16-12-4-1-10(2-5-12)14(22)20-7-8-25(23,24)13-6-3-11(9-21-13)15(17,18)19/h1-6,9H,7-8H2,(H,20,22)
+BRD-K26970495-001-02-7	VFSVKVQMZDJFQX-UHFFFAOYSA-N	CCG-63802	6057678	RGS4	trt	NA	Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)c1	InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3
+BRD-K07762753-001-04-4	RAMROQQYRRQPDL-UHFFFAOYSA-N	aminopurvalanol-a	6604931	CDK1|CDK2|CDK5|CDK6	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)
+BRD-K62949423-001-04-9	KFAKESMKRPNZTM-UHFFFAOYSA-N	NSC-625987	3004085	CDK2|CDK4	trt	NA	COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12	InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
+BRD-A22032524-074-09-9	YMDXSGBNCBQYGC-UHFFFAOYSA-N	amlodipine	2162	CA1|CACNA1B|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNA2D1|CACNA2D3|CACNB1|CACNB2|SMPD1	trt	NA	CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-17H,4,9-11,22H2,1-3H3
+BRD-K16444452-001-12-9	ZJVFLBOZORBYFE-UHFFFAOYSA-N	ibudilast	3671	IL1B|IL6|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE5A	trt	NA	CC(C)C(=O)c1c(C(C)C)nn2ccccc12	InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
+BRD-K05531427-001-01-7	VSVFLGPUZJTBSD-UHFFFAOYSA-N	briciclib	11248490	CCND1	trt	NA	COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[PH](=O)(=O)O)c2)c(OC)c1	InChI=1S/C19H22O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H,20,21,22)
 BRD-K97010173-001-04-1	BOFQWVMAQOTZIW-UHFFFAOYSA-N	deferasirox	NA	CYP3A4	trt	NA	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
-BRD-K64800655-001-11-9	HUXYBQXJVXOMKX-UHFFFAOYSA-N	PHA-793887	46191454.0	CDK1|CDK2|CDK4|CDK5|CDK7|CDK9	control	poscon_diverse	CC(C)CC(=O)N=c1[nH][nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
-BRD-K64890080-001-14-9	XQVVPGYIWAGRNI-UHFFFAOYSA-N	BI-2536	11364421.0	BRD4|PLK1|PLK2|PLK3	control	poscon_diverse	CCC1C(=O)N(C)c2c[nH]c(=Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
-BRD-K03109492-001-08-9	DUKQPWDVIZDABV-UHFFFAOYSA-N	NSC-663284	379077.0	CDC25A|CDC25B|CDC25C	trt	NA	O=C1C(=NCCN2CCOCC2)C(Cl)C(=O)c2cccnc21	InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,11H,4-9H2
-BRD-K68164687-001-02-9	QXRSDHAAWVKZLJ-UHFFFAOYSA-N	epothilone-b	129010071.0	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA4A|TUBA8|TUBB|TUBB1|TUBB3|TUBB4A|TUBB4B	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
-BRD-K86525559-001-07-8	IAYGCINLNONXHY-UHFFFAOYSA-N	AZD7762	11152667.0	CHEK1|CHEK2	control	poscon_diverse	NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)
-BRD-K19477839-001-10-9	BCZUAADEACICHN-UHFFFAOYSA-N	SGX523	24779724.0	MET	control	poscon_cp	Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
+BRD-K64800655-001-11-9	HUXYBQXJVXOMKX-UHFFFAOYSA-N	PHA-793887	46191454	CDK1|CDK2|CDK4|CDK5|CDK7|CDK9	control	poscon_diverse	CC(C)CC(=O)N=c1[nH][nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
+BRD-K64890080-001-14-9	XQVVPGYIWAGRNI-UHFFFAOYSA-N	BI-2536	11364421	BRD4|PLK1|PLK2|PLK3	control	poscon_diverse	CCC1C(=O)N(C)c2c[nH]c(=Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
+BRD-K03109492-001-08-9	DUKQPWDVIZDABV-UHFFFAOYSA-N	NSC-663284	379077	CDC25A|CDC25B|CDC25C	trt	NA	O=C1C(=NCCN2CCOCC2)C(Cl)C(=O)c2cccnc21	InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,11H,4-9H2
+BRD-K68164687-001-02-9	QXRSDHAAWVKZLJ-UHFFFAOYSA-N	epothilone-b	129010071	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA4A|TUBA8|TUBB|TUBB1|TUBB3|TUBB4A|TUBB4B	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
+BRD-K86525559-001-07-8	IAYGCINLNONXHY-UHFFFAOYSA-N	AZD7762	11152667	CHEK1|CHEK2	control	poscon_diverse	NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)
+BRD-K19477839-001-10-9	BCZUAADEACICHN-UHFFFAOYSA-N	SGX523	24779724	MET	control	poscon_cp	Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
 BRD-K38852836-001-04-9	RVAQIUULWULRNW-UHFFFAOYSA-N	ganetespib	NA	HSP90AA1	control	poscon_diverse	CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
-BRD-K42191735-001-08-7	CWHUFRVAEUJCEF-UHFFFAOYSA-N	buparlisib	16654980.0	PIK3CA|PIK3CG	control	poscon_diverse	N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH]1	InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
-BRD-K93942811-001-01-3	VUIRVWPJNKZOSS-UHFFFAOYSA-N	ML-323	60167849.0	USP1	control	poscon_cp	Cc1c[nH]c(-c2ccccc2C(C)C)nc1=NCc1ccc(-n2ccnn2)cc1	InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
-BRD-K58550667-001-12-9	KPBNHDGDUADAGP-UHFFFAOYSA-N	FK-866	6914657.0	NAMPT	control	poscon_diverse	O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
-BRD-K49350383-001-15-2	WYWHKKSPHMUBEB-UHFFFAOYSA-N	thioguanine	2723601.0	IMPDH1|IMPDH2	control	poscon_diverse	N=c1[nH]c(=S)c2[nH]cnc2[nH]1	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
-BRD-K25243230-001-01-2	XNOPRXBHLZRZKH-UHFFFAOYSA-N	oxytocin	439302.0	AVPR1A|AVPR1B|AVPR2|OXTR	trt	NA	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
-BRD-K70821460-300-02-4	UGYXPZQILZRKJJ-UHFFFAOYSA-N	4-methylhistamine	37463.0	HRH4	trt	NA	Cc1[nH]cnc1CCN	InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)
-BRD-K44771174-066-01-0	UMUPQWIGCOZEOY-UHFFFAOYSA-N	ibutamoren	178024.0	GHR|GHSR	trt	NA	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
-BRD-K50495309-001-02-0	DMWVGXGXHPOEPT-UHFFFAOYSA-N	SRC-kinase-inhibitor-I	1474853.0	CSK|LCK|RIPK2	trt	NA	COc1cc2[nH]cnc(=Nc3ccc(Oc4ccccc4)cc3)c2cc1OC	InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
-BRD-K62810658-001-11-4	QFWCYNPOPKQOKV-UHFFFAOYSA-N	PD-98059	4713.0	AKT1|CHEK1|GSK3B|LCK|MAP2K1|MAPK1|MAPK11|MAPK12|MAPK14|MAPK8|PRKCA|RAF1|ROCK1|RPS6KB1|SGK1	control	poscon_orf	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
-BRD-A30815329-001-10-5	HAQDEJPEAKWAAM-UHFFFAOYSA-N	felodipine	3333.0	CACNA1C|CACNA1D|CACNA1F|CACNA1H|CACNA1S|CACNA2D1|CACNA2D2|CACNB2|CALM1|CFTR|NR3C2|PDE1A|PDE1B|TNNC1|TNNC2	trt	NA	CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
-BRD-K24283677-001-02-9	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	71571526.0	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
-BRD-K24283677-001-02-9	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	71571526.0	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
-BRD-K29322660-001-01-9	HGVDHZBSSITLCT-UHFFFAOYSA-N	edoxaban	49822384.0	F10	trt	NA	CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)N=c3ccc(Cl)c[nH]3)sc2C1	InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
-BRD-A72351335-001-04-5	OJLOPKGSLYJEMD-UHFFFAOYSA-N	misoprostol	5282381.0	PTGER2|PTGER3|PTGER4|PTGIR	trt	NA	CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3
-BRD-K76674262-001-05-9	HYFHYPWGAURHIV-UHFFFAOYSA-N	homoharringtonine	285033.0	RPL3	trt	NA	COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
-BRD-K47738867-001-01-5	XXRCUYVCPSWGCC-UHFFFAOYSA-N	ethyl-pyruvate	12041.0	HMGB1|TNF	trt	NA	CCOC(=O)C(C)=O	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
-BRD-K76908866-001-08-9	LLVZBTWPGQVVLW-UHFFFAOYSA-N	CP-724714	9874913.0	ERBB2	control	poscon_cp	COCC(=O)NCC=Cc1ccc2[nH]cnc(=Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)
-BRD-K69877120-001-02-9	FHPOTBQOUBMMCI-UHFFFAOYSA-N	CYM-50260	44620894.0	S1PR4	trt	NA	FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1	InChI=1S/C14H11Cl3FNO2/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-18)19-14(13)17/h1-4,7H,5-6,8H2
-BRD-K60150510-001-15-6	SQMWSBKSHWARHU-UHFFFAOYSA-N	N6-cyclopentyladenosine	657378.0	ADORA1|ADORA2A|ADORA2B|ADORA3|SLC29A1	trt	NA	OCC1OC(n2cnc3c(=NC4CCCC4)[nH]cnc32)C(O)C1O	InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)
-BRD-K77220725-003-02-9	GYYRMJMXXLJZAB-UHFFFAOYSA-N	Ro-1138452	9839644.0	PTGIR	trt	NA	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)
-BRD-K31476763-001-01-5	QNQZWEGMKJBHEM-UHFFFAOYSA-N	AZD9668	46861623.0	ELANE	trt	NA	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1	InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
-BRD-K19333160-001-01-3	GDVRVPIXWXOKQO-UHFFFAOYSA-N	RKI-1447	60138149.0	CDC42BPA|DMPK|LIMK1|MYLK|PAK1|PKN1|ROCK1|ROCK2	control	poscon_cp	O=C(N=c1[nH]c(-c2ccncc2)cs1)NCc1cccc(O)c1	InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
-BRD-K51899933-001-02-6	KJNNWYBAOPXVJY-UHFFFAOYSA-N	azeliragon	11180124.0	AGER	trt	NA	CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1	InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
-BRD-K98357249-001-02-9	UZDORQWMYRRLQV-UHFFFAOYSA-N	IRL-2500	5311192.0	EDNRB	trt	NA	Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1	InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)
-BRD-K67017579-001-28-1	RRGUKTPIGVIEKM-UHFFFAOYSA-N	cilostazol	2754.0	PDE3A|PDE3B	trt	NA	O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
-BRD-K92049597-001-21-9	FNYLWPVRPXGIIP-UHFFFAOYSA-N	triamterene	5546.0	SCNN1A|SCNN1B|SCNN1D|SCNN1G	trt	NA	N=c1[nH]c(=N)c2nc(-c3ccccc3)c(=N)[nH]c2[nH]1	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
-BRD-K47978074-001-03-2	LENZDBCJOHFCAS-UHFFFAOYSA-N	trometamol	6503.0	AMD1|CANT1|DCN|NEIL1|VEGFA	trt	NA	NC(CO)(CO)CO	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
-BRD-K37355418-236-01-6	BNFRJXLZYUTIII-UHFFFAOYSA-N	efaproxiral	122335.0	HBA1|HBB	trt	NA	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
-BRD-A99888680-001-05-3	PMXMIIMHBWHSKN-UHFFFAOYSA-N	paliperidone	115237.0	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CYP2D6|CYP3A4|CYP3A5|DRD1|DRD2|DRD3|DRD4|HRH1|HTR1A|HTR1D|HTR2A|HTR2C	trt	NA	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
-BRD-K91188791-001-17-5	SRVFFFJZQVENJC-UHFFFAOYSA-N	aloxistatin	65663.0	CTSG	trt	NA	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)
-BRD-K91535048-001-01-2	PFHDWRIVDDIFRP-UHFFFAOYSA-N	EI1	72199293.0	EZH2	control	poscon_cp	CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21	InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
-BRD-K87691185-001-01-2	XDFKWGIBQMHSOH-UHFFFAOYSA-N	FPS-ZM1	24752728.0	AGER	trt	NA	O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1	InChI=1S/C20H22ClNO/c21-18-13-11-17(12-14-18)20(23)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2
-BRD-K02490038-236-03-8	LPAHKJMGDSJDRG-UHFFFAOYSA-N	BQ-788	5311032.0	EDNRB	trt	NA	CCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)O	InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)
-BRD-K23363278-001-02-1	MTJHLONVHHPNSI-UHFFFAOYSA-N	CYT-997	11351021.0	TUBB	control	poscon_diverse	CCCC(N=c1[nH]c(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)
-BRD-K52075715-001-07-5	RAOCRURYZCVHMG-UHFFFAOYSA-N	oxibendazole	4622.0	TUBB|TUBB4B	trt	NA	CCCOc1ccc2[nH]c(=NC(=O)OC)[nH]c2c1	InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
-BRD-K97072811-001-11-4	BGVLELSCIHASRV-UHFFFAOYSA-N	TG-003	1893668.0	CLK1|CLK4|DYRK1A|DYRK1B	control	poscon_cp	CCN1C(=CC(C)=O)Sc2ccc(OC)cc21	InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3
-BRD-K84783599-001-01-0	WXXSNCNJFUAIDG-UHFFFAOYSA-N	riociguat	11304743.0	GUCY1A2|GUCY1A3|GUCY1B2|GUCY1B3	trt	NA	COC(=O)N(C)c1c(N)[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nc1=N	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
-BRD-K32730239-001-01-0	NQQBNZBOOHHVQP-UHFFFAOYSA-N	SU3327	11837140.0	MAPK8	trt	NA	N=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)s1	InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
-BRD-A63310107-001-04-8	IBAQFPQHRJAVAV-UHFFFAOYSA-N	miglitol	6710690.0	GAA|GANAB|GANC|MGAM	trt	NA	OCCN1CC(O)C(O)C(O)C1CO	InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2
-BRD-K07442505-001-05-9	WRLVHADVOGFZOZ-UHFFFAOYSA-N	BAM7	5754137.0	BAX	trt	NA	CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O	InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
-BRD-K00259736-001-16-4	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	colchicine	6167.0	GLRA1|GLRA2|TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
-BRD-A08187463-001-12-9	ODUOJXZPIYUATO-UHFFFAOYSA-N	racecadotril	107751.0	MME	trt	NA	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
+BRD-K42191735-001-08-7	CWHUFRVAEUJCEF-UHFFFAOYSA-N	buparlisib	16654980	PIK3CA|PIK3CG	control	poscon_diverse	N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH]1	InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
+BRD-K93942811-001-01-3	VUIRVWPJNKZOSS-UHFFFAOYSA-N	ML-323	60167849	USP1	control	poscon_cp	Cc1c[nH]c(-c2ccccc2C(C)C)nc1=NCc1ccc(-n2ccnn2)cc1	InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
+BRD-K58550667-001-12-9	KPBNHDGDUADAGP-UHFFFAOYSA-N	FK-866	6914657	NAMPT	control	poscon_diverse	O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
+BRD-K49350383-001-15-2	WYWHKKSPHMUBEB-UHFFFAOYSA-N	thioguanine	2723601	IMPDH1|IMPDH2	control	poscon_diverse	N=c1[nH]c(=S)c2[nH]cnc2[nH]1	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
+BRD-K25243230-001-01-2	XNOPRXBHLZRZKH-UHFFFAOYSA-N	oxytocin	439302	AVPR1A|AVPR1B|AVPR2|OXTR	trt	NA	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
+BRD-K70821460-300-02-4	UGYXPZQILZRKJJ-UHFFFAOYSA-N	4-methylhistamine	37463	HRH4	trt	NA	Cc1[nH]cnc1CCN	InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)
+BRD-K44771174-066-01-0	UMUPQWIGCOZEOY-UHFFFAOYSA-N	ibutamoren	178024	GHR|GHSR	trt	NA	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
+BRD-K50495309-001-02-0	DMWVGXGXHPOEPT-UHFFFAOYSA-N	SRC-kinase-inhibitor-I	1474853	CSK|LCK|RIPK2	trt	NA	COc1cc2[nH]cnc(=Nc3ccc(Oc4ccccc4)cc3)c2cc1OC	InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
+BRD-K62810658-001-11-4	QFWCYNPOPKQOKV-UHFFFAOYSA-N	PD-98059	4713	AKT1|CHEK1|GSK3B|LCK|MAP2K1|MAPK1|MAPK11|MAPK12|MAPK14|MAPK8|PRKCA|RAF1|ROCK1|RPS6KB1|SGK1	control	poscon_orf	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N	InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
+BRD-A30815329-001-10-5	HAQDEJPEAKWAAM-UHFFFAOYSA-N	felodipine	3333	CACNA1C|CACNA1D|CACNA1F|CACNA1H|CACNA1S|CACNA2D1|CACNA2D2|CACNB2|CALM1|CFTR|NR3C2|PDE1A|PDE1B|TNNC1|TNNC2	trt	NA	CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13,15H,5H2,1-4H3
+BRD-K24283677-001-02-9	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	71571526	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
+BRD-K24283677-001-02-9	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	71571526	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
+BRD-K29322660-001-01-9	HGVDHZBSSITLCT-UHFFFAOYSA-N	edoxaban	49822384	F10	trt	NA	CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)N=c3ccc(Cl)c[nH]3)sc2C1	InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
+BRD-A72351335-001-04-5	OJLOPKGSLYJEMD-UHFFFAOYSA-N	misoprostol	5282381	PTGER2|PTGER3|PTGER4|PTGIR	trt	NA	CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3
+BRD-K76674262-001-05-9	HYFHYPWGAURHIV-UHFFFAOYSA-N	homoharringtonine	285033	RPL3	trt	NA	COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4	InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
+BRD-K47738867-001-01-5	XXRCUYVCPSWGCC-UHFFFAOYSA-N	ethyl-pyruvate	12041	HMGB1|TNF	trt	NA	CCOC(=O)C(C)=O	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
+BRD-K76908866-001-08-9	LLVZBTWPGQVVLW-UHFFFAOYSA-N	CP-724714	9874913	ERBB2	control	poscon_cp	COCC(=O)NCC=Cc1ccc2[nH]cnc(=Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)
+BRD-K69877120-001-02-9	FHPOTBQOUBMMCI-UHFFFAOYSA-N	CYM-50260	44620894	S1PR4	trt	NA	FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1	InChI=1S/C14H11Cl3FNO2/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-18)19-14(13)17/h1-4,7H,5-6,8H2
+BRD-K60150510-001-15-6	SQMWSBKSHWARHU-UHFFFAOYSA-N	N6-cyclopentyladenosine	657378	ADORA1|ADORA2A|ADORA2B|ADORA3|SLC29A1	trt	NA	OCC1OC(n2cnc3c(=NC4CCCC4)[nH]cnc32)C(O)C1O	InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)
+BRD-K77220725-003-02-9	GYYRMJMXXLJZAB-UHFFFAOYSA-N	Ro-1138452	9839644	PTGIR	trt	NA	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)
+BRD-K31476763-001-01-5	QNQZWEGMKJBHEM-UHFFFAOYSA-N	AZD9668	46861623	ELANE	trt	NA	Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1	InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
+BRD-K19333160-001-01-3	GDVRVPIXWXOKQO-UHFFFAOYSA-N	RKI-1447	60138149	CDC42BPA|DMPK|LIMK1|MYLK|PAK1|PKN1|ROCK1|ROCK2	control	poscon_cp	O=C(N=c1[nH]c(-c2ccncc2)cs1)NCc1cccc(O)c1	InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
+BRD-K51899933-001-02-6	KJNNWYBAOPXVJY-UHFFFAOYSA-N	azeliragon	11180124	AGER	trt	NA	CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1	InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
+BRD-K98357249-001-02-9	UZDORQWMYRRLQV-UHFFFAOYSA-N	IRL-2500	5311192	EDNRB	trt	NA	Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1	InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)
+BRD-K67017579-001-28-1	RRGUKTPIGVIEKM-UHFFFAOYSA-N	cilostazol	2754	PDE3A|PDE3B	trt	NA	O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
+BRD-K92049597-001-21-9	FNYLWPVRPXGIIP-UHFFFAOYSA-N	triamterene	5546	SCNN1A|SCNN1B|SCNN1D|SCNN1G	trt	NA	N=c1[nH]c(=N)c2nc(-c3ccccc3)c(=N)[nH]c2[nH]1	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
+BRD-K47978074-001-03-2	LENZDBCJOHFCAS-UHFFFAOYSA-N	trometamol	6503	AMD1|CANT1|DCN|NEIL1|VEGFA	trt	NA	NC(CO)(CO)CO	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
+BRD-K37355418-236-01-6	BNFRJXLZYUTIII-UHFFFAOYSA-N	efaproxiral	122335	HBA1|HBB	trt	NA	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1	InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
+BRD-A99888680-001-05-3	PMXMIIMHBWHSKN-UHFFFAOYSA-N	paliperidone	115237	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CYP2D6|CYP3A4|CYP3A5|DRD1|DRD2|DRD3|DRD4|HRH1|HTR1A|HTR1D|HTR2A|HTR2C	trt	NA	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
+BRD-K91188791-001-17-5	SRVFFFJZQVENJC-UHFFFAOYSA-N	aloxistatin	65663	CTSG	trt	NA	CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C	InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)
+BRD-K91535048-001-01-2	PFHDWRIVDDIFRP-UHFFFAOYSA-N	EI1	72199293	EZH2	control	poscon_cp	CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21	InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
+BRD-K87691185-001-01-2	XDFKWGIBQMHSOH-UHFFFAOYSA-N	FPS-ZM1	24752728	AGER	trt	NA	O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1	InChI=1S/C20H22ClNO/c21-18-13-11-17(12-14-18)20(23)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2
+BRD-K02490038-236-03-8	LPAHKJMGDSJDRG-UHFFFAOYSA-N	BQ-788	5311032	EDNRB	trt	NA	CCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)O	InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)
+BRD-K23363278-001-02-1	MTJHLONVHHPNSI-UHFFFAOYSA-N	CYT-997	11351021	TUBB	control	poscon_diverse	CCCC(N=c1[nH]c(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)
+BRD-K52075715-001-07-5	RAOCRURYZCVHMG-UHFFFAOYSA-N	oxibendazole	4622	TUBB|TUBB4B	trt	NA	CCCOc1ccc2[nH]c(=NC(=O)OC)[nH]c2c1	InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
+BRD-K97072811-001-11-4	BGVLELSCIHASRV-UHFFFAOYSA-N	TG-003	1893668	CLK1|CLK4|DYRK1A|DYRK1B	control	poscon_cp	CCN1C(=CC(C)=O)Sc2ccc(OC)cc21	InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3
+BRD-K84783599-001-01-0	WXXSNCNJFUAIDG-UHFFFAOYSA-N	riociguat	11304743	GUCY1A2|GUCY1A3|GUCY1B2|GUCY1B3	trt	NA	COC(=O)N(C)c1c(N)[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nc1=N	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
+BRD-K32730239-001-01-0	NQQBNZBOOHHVQP-UHFFFAOYSA-N	SU3327	11837140	MAPK8	trt	NA	N=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)s1	InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
+BRD-A63310107-001-04-8	IBAQFPQHRJAVAV-UHFFFAOYSA-N	miglitol	6710690	GAA|GANAB|GANC|MGAM	trt	NA	OCCN1CC(O)C(O)C(O)C1CO	InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2
+BRD-K07442505-001-05-9	WRLVHADVOGFZOZ-UHFFFAOYSA-N	BAM7	5754137	BAX	trt	NA	CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O	InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
+BRD-K00259736-001-16-4	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	colchicine	6167	GLRA1|GLRA2|TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
+BRD-A08187463-001-12-9	ODUOJXZPIYUATO-UHFFFAOYSA-N	racecadotril	107751	MME	trt	NA	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
 BRD-K18895904-001-16-1	WXPNDRBBWZMPQG-UHFFFAOYSA-N	olanzapine	NA	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|ADRB1|ADRB2|ADRB3|CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|DRD1|DRD2|DRD3|DRD4|DRD5|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|HRH1|HRH2|HRH4|HTR1A|HTR1B|HTR1D|HTR1E|HTR1F|HTR2A|HTR2B|HTR2C|HTR3A|HTR5A|HTR6|HTR7	trt	NA	Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
-BRD-K94342292-001-02-9	MDKAFDIKYQMOMF-UHFFFAOYSA-N	NS-11021	24825677.0	KCNMA1	trt	NA	FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1	InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
-BRD-K47049295-300-03-1	MAKMQGKJURAJEN-UHFFFAOYSA-N	BAN-ORL-24	10296561.0	OPRL1	trt	NA	O=C(NCCCN1CCC2(CC1)OCc1ccccc12)C1CCCN1Cc1ccccc1	InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)
-BRD-K21528677-001-04-4	ZMUSCGJNJYXJBP-UHFFFAOYSA-N	desonide	5311066.0	NR3C1|PLA2G1B	trt	NA	CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h5,7-8,15-17,19-20,25,27H,6,9-12H2,1-4H3
-BRD-K93788137-001-05-9	GQXSULRYFDAMOO-UHFFFAOYSA-N	PF-431396	11598628.0	PTK2|PTK2B	trt	NA	CN(c1ccccc1CN=c1[nH]c(=Nc2ccc3[nH]c(O)cc3c2)[nH]cc1C(F)(F)F)S(C)(=O)=O	InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-10,12,29,32H,11H2,1-2H3,(H2,26,27,28,30)
-BRD-A91008255-003-24-8	UIEATEWHFDRYRU-UHFFFAOYSA-N	bepridil	2351.0	ATP1A1|CACNA1A|CACNA1H|CACNA2D2|CALM1|KCNQ1|KCNQ4|PDE1A|PDE1B|TNNC1	trt	NA	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
-BRD-A51831848-001-02-9	JPGQOUSTVILISH-UHFFFAOYSA-N	enflurane	3226.0	ATP2C1|ATP5D|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9|KCNN4	trt	NA	FC(F)OC(F)(F)C(F)Cl	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
-BRD-K97091514-001-11-4	GVJHHUAWPYXKBD-UHFFFAOYSA-N	vitamin-E	14985.0	ALOX5|DGKA|NR1I2|PPP2CA|PPP2CB|PRKCA|PRKCB|SEC14L2|SEC14L3|SEC14L4	trt	NA	Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
-BRD-K01824976-300-02-9	RXWNCPJZOCPEPQ-UHFFFAOYSA-N	puromycin	5702164.0	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
-BRD-K94863486-001-02-2	MVCQKIKWYUURMU-UHFFFAOYSA-N	cetilistat	9952916.0	PNLIP	trt	NA	CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1	InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
-BRD-K45293975-001-01-2	PBCZSGKMGDDXIJ-UHFFFAOYSA-N	7-hydroxystaurosporine	3078519.0	CHEK1|MARK3|PDPK1	trt	NA	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)
-BRD-K01826724-003-07-9	KPYSYYIEGFHWSV-UHFFFAOYSA-N	baclofen	2284.0	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CC(=O)O)c1ccc(Cl)cc1	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
-BRD-K10843433-001-23-5	PKYKNPLSFOKASK-UHFFFAOYSA-N	phenylbutazone	4781.0	PTGIS|PTGS1|PTGS2	trt	NA	CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
-BRD-K84266862-001-03-2	IFIUFCJFLGCQPH-UHFFFAOYSA-N	BRL-50481	2921148.0	PDE7A|PDE7B	trt	NA	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C	InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
-BRD-K81197548-003-03-9	PKCYYPHSCUSQDK-UHFFFAOYSA-N	NSC-632839	5351363.0	SENP2|USP1|USP2|USP7	control	poscon_cp	Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1	InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3
-BRD-K82818427-001-05-9	XFILPEOLDIKJHX-UHFFFAOYSA-N	batimastat	5362422.0	ADAM28|ADAMTS5|MMP12|MMP16|MMP2|MMP8	trt	NA	CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(O)=NO	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
+BRD-K94342292-001-02-9	MDKAFDIKYQMOMF-UHFFFAOYSA-N	NS-11021	24825677	KCNMA1	trt	NA	FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nn[nH]n2)cc(C(F)(F)F)c1	InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
+BRD-K47049295-300-03-1	MAKMQGKJURAJEN-UHFFFAOYSA-N	BAN-ORL-24	10296561	OPRL1	trt	NA	O=C(NCCCN1CCC2(CC1)OCc1ccccc12)C1CCCN1Cc1ccccc1	InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)
+BRD-K21528677-001-04-4	ZMUSCGJNJYXJBP-UHFFFAOYSA-N	desonide	5311066	NR3C1|PLA2G1B	trt	NA	CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h5,7-8,15-17,19-20,25,27H,6,9-12H2,1-4H3
+BRD-K93788137-001-05-9	GQXSULRYFDAMOO-UHFFFAOYSA-N	PF-431396	11598628	PTK2|PTK2B	trt	NA	CN(c1ccccc1CN=c1[nH]c(=Nc2ccc3[nH]c(O)cc3c2)[nH]cc1C(F)(F)F)S(C)(=O)=O	InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-10,12,29,32H,11H2,1-2H3,(H2,26,27,28,30)
+BRD-A91008255-003-24-8	UIEATEWHFDRYRU-UHFFFAOYSA-N	bepridil	2351	ATP1A1|CACNA1A|CACNA1H|CACNA2D2|CALM1|KCNQ1|KCNQ4|PDE1A|PDE1B|TNNC1	trt	NA	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
+BRD-A51831848-001-02-9	JPGQOUSTVILISH-UHFFFAOYSA-N	enflurane	3226	ATP2C1|ATP5D|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9|KCNN4	trt	NA	FC(F)OC(F)(F)C(F)Cl	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
+BRD-K97091514-001-11-4	GVJHHUAWPYXKBD-UHFFFAOYSA-N	vitamin-E	14985	ALOX5|DGKA|NR1I2|PPP2CA|PPP2CB|PRKCA|PRKCB|SEC14L2|SEC14L3|SEC14L4	trt	NA	Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
+BRD-K01824976-300-02-9	RXWNCPJZOCPEPQ-UHFFFAOYSA-N	puromycin	5702164	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
+BRD-K94863486-001-02-2	MVCQKIKWYUURMU-UHFFFAOYSA-N	cetilistat	9952916	PNLIP	trt	NA	CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1	InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
+BRD-K45293975-001-01-2	PBCZSGKMGDDXIJ-UHFFFAOYSA-N	7-hydroxystaurosporine	3078519	CHEK1|MARK3|PDPK1	trt	NA	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)
+BRD-K01826724-003-07-9	KPYSYYIEGFHWSV-UHFFFAOYSA-N	baclofen	2284	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CC(=O)O)c1ccc(Cl)cc1	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
+BRD-K10843433-001-23-5	PKYKNPLSFOKASK-UHFFFAOYSA-N	phenylbutazone	4781	PTGIS|PTGS1|PTGS2	trt	NA	CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
+BRD-K84266862-001-03-2	IFIUFCJFLGCQPH-UHFFFAOYSA-N	BRL-50481	2921148	PDE7A|PDE7B	trt	NA	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C	InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
+BRD-K81197548-003-03-9	PKCYYPHSCUSQDK-UHFFFAOYSA-N	NSC-632839	5351363	SENP2|USP1|USP2|USP7	control	poscon_cp	Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1	InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3
+BRD-K82818427-001-05-9	XFILPEOLDIKJHX-UHFFFAOYSA-N	batimastat	5362422	ADAM28|ADAMTS5|MMP12|MMP16|MMP2|MMP8	trt	NA	CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(O)=NO	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
 BRD-K24696047-001-02-3	AECDBHGVIIRMOI-UHFFFAOYSA-N	NVP-AEW541	NA	IGF1R|INSR	control	poscon_cp	N=c1[nH]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1	InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)
-BRD-K83896451-001-07-5	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	glutamine-(l)	5961.0	CTPS1|GLUL|GPRC6A|PPAT	trt	NA	NC(=O)CCC(N)C(=O)O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
-BRD-K24616672-003-19-3	MFDFERRIHVXMIY-UHFFFAOYSA-N	procaine	4914.0	CHRNA2|GRIN3A|HTR3A|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|MAOA|MAOB|RYR1|RYR2|SCN10A|SLC6A3	trt	NA	CCN(CC)CCOC(=O)c1ccc(N)cc1	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
-BRD-K78122587-300-04-3	VHHVPDKNKPNKHY-UHFFFAOYSA-N	NNC-55-0396	9957280.0	CATSPER1|CATSPER2|CATSPER3|CATSPER4	trt	NA	CC(C)C1c2ccc(F)cc2CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1	InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)
-BRD-K72815923-034-01-2	JOLJIIDDOBNFHW-UHFFFAOYSA-N	xanomeline	60809.0	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|HTR1A|HTR1B|HTR1D|HTR1E|HTR1F|HTR2A|HTR2B|HTR2C|HTR6|HTR7	trt	NA	CCCCCCOc1nsnc1C1=CCCN(C)C1	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
-BRD-K29791386-001-01-8	DSLRVRBSNLHVBH-UHFFFAOYSA-N	2,5-furandimethanol	74663.0	HBB	trt	NA	OCc1ccc(CO)o1	InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
-BRD-K78126613-001-27-7	MJVAVZPDRWSRRC-UHFFFAOYSA-N	menadione	4055.0	AOX1|BGLAP|F10|F2|F7|F9|GGCX|NQO1|NQO2|PROC|PROS1|PROZ|VKORC1|VKORC1L1	trt	NA	CC1=CC(=O)c2ccccc2C1=O	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
-BRD-K63430059-001-16-4	QXKHYNVANLEOEG-UHFFFAOYSA-N	methoxsalen	4114.0	CYP1A1|CYP1A2|CYP2A13|CYP2A6|CYP3A4	trt	NA	COc1c2occc2cc2ccc(=O)oc12	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
-BRD-K37764012-001-06-9	AYCPARAPKDAOEN-UHFFFAOYSA-N	PF-03758309	25227462.0	PAK4	control	poscon_diverse	Cc1nc(=Nc2[nH]nc3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2[nH]1	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)
-BRD-K11558771-001-16-9	JHSXDAWGLCZYSM-UHFFFAOYSA-N	droxinostat	568416.0	HDAC6|HDAC8	trt	NA	Cc1cc(Cl)ccc1OCCCC(O)=NO	InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)
-BRD-K20986415-001-02-6	XLSYZSRXVVCHLS-UHFFFAOYSA-N	RGB-286638	11285002.0	CDK1|CDK2|CDK3|CDK4|CDK5|CDK6|CDK7|CDK9|FLT3|GSK3B|JAK2|MAP3K7|MAPK9	trt	NA	COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1	InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
-BRD-K59632282-052-03-1	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinidine	441074.0	KCNA5|KCNA7|KCNH1|KCNH2|KCNH5|KCNK1|KCNK6|SCN5A|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
-BRD-K45746021-003-01-9	XDJCLCLBSGGNKS-UHFFFAOYSA-N	CC-401	10430360.0	MAPK8	trt	NA	c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
+BRD-K83896451-001-07-5	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	glutamine-(l)	5961	CTPS1|GLUL|GPRC6A|PPAT	trt	NA	NC(=O)CCC(N)C(=O)O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
+BRD-K24616672-003-19-3	MFDFERRIHVXMIY-UHFFFAOYSA-N	procaine	4914	CHRNA2|GRIN3A|HTR3A|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|MAOA|MAOB|RYR1|RYR2|SCN10A|SLC6A3	trt	NA	CCN(CC)CCOC(=O)c1ccc(N)cc1	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
+BRD-K78122587-300-04-3	VHHVPDKNKPNKHY-UHFFFAOYSA-N	NNC-55-0396	9957280	CATSPER1|CATSPER2|CATSPER3|CATSPER4	trt	NA	CC(C)C1c2ccc(F)cc2CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1	InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)
+BRD-K72815923-034-01-2	JOLJIIDDOBNFHW-UHFFFAOYSA-N	xanomeline	60809	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|HTR1A|HTR1B|HTR1D|HTR1E|HTR1F|HTR2A|HTR2B|HTR2C|HTR6|HTR7	trt	NA	CCCCCCOc1nsnc1C1=CCCN(C)C1	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
+BRD-K29791386-001-01-8	DSLRVRBSNLHVBH-UHFFFAOYSA-N	2,5-furandimethanol	74663	HBB	trt	NA	OCc1ccc(CO)o1	InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
+BRD-K78126613-001-27-7	MJVAVZPDRWSRRC-UHFFFAOYSA-N	menadione	4055	AOX1|BGLAP|F10|F2|F7|F9|GGCX|NQO1|NQO2|PROC|PROS1|PROZ|VKORC1|VKORC1L1	trt	NA	CC1=CC(=O)c2ccccc2C1=O	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
+BRD-K63430059-001-16-4	QXKHYNVANLEOEG-UHFFFAOYSA-N	methoxsalen	4114	CYP1A1|CYP1A2|CYP2A13|CYP2A6|CYP3A4	trt	NA	COc1c2occc2cc2ccc(=O)oc12	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
+BRD-K37764012-001-06-9	AYCPARAPKDAOEN-UHFFFAOYSA-N	PF-03758309	25227462	PAK4	control	poscon_diverse	Cc1nc(=Nc2[nH]nc3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2[nH]1	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)
+BRD-K11558771-001-16-9	JHSXDAWGLCZYSM-UHFFFAOYSA-N	droxinostat	568416	HDAC6|HDAC8	trt	NA	Cc1cc(Cl)ccc1OCCCC(O)=NO	InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)
+BRD-K20986415-001-02-6	XLSYZSRXVVCHLS-UHFFFAOYSA-N	RGB-286638	11285002	CDK1|CDK2|CDK3|CDK4|CDK5|CDK6|CDK7|CDK9|FLT3|GSK3B|JAK2|MAP3K7|MAPK9	trt	NA	COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1	InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
+BRD-K59632282-052-03-1	LOUPRKONTZGTKE-UHFFFAOYSA-N	quinidine	441074	KCNA5|KCNA7|KCNH1|KCNH2|KCNH5|KCNK1|KCNK6|SCN5A|SLC29A4	trt	NA	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
+BRD-K45746021-003-01-9	XDJCLCLBSGGNKS-UHFFFAOYSA-N	CC-401	10430360	MAPK8	trt	NA	c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
 BRD-K15179513-001-04-2	LSFLAQVDISHMNB-UHFFFAOYSA-N	NVP-ADW742	NA	IGF1R	control	poscon_cp	N=c1[nH]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1	InChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(15-22)34-18-20-7-2-1-3-8-20)17-33(28(26)31-19-30-27)23-13-21(14-23)16-32-11-4-5-12-32/h1-3,6-10,15,17,19,21,23H,4-5,11-14,16,18H2,(H2,29,30,31)
-BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633.0	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
-BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633.0	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
-BRD-K32292990-001-03-6	RONQPWQYDRPRGG-UHFFFAOYSA-N	CGP-53353	6711154.0	EGFR|PRKCB	trt	NA	O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21	InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
-BRD-K03406345-001-18-7	NMUSYJAQQFHJEW-UHFFFAOYSA-N	azacitidine	9444.0	DNMT1|DNMT3A	control	poscon_diverse	N=c1ncn(C2OC(CO)C(O)C2O)c(=O)[nH]1	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)
-BRD-K56740996-001-01-3	ULYONBAOIMCNEH-UHFFFAOYSA-N	flindokalner	214350.0	KCNMA1|KCNN4|KCNQ2|KCNQ4|KCNQ5	trt	NA	COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21	InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)
-BRD-A10188456-001-04-9	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5702035.0	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
-BRD-A10188456-001-04-9	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5702035.0	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
-BRD-K59831625-001-03-9	BBDGBGOVJPEFBT-UHFFFAOYSA-N	LDN-212854	60182388.0	ABL1|ACVR1|RIPK2	trt	NA	c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1	InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
-BRD-A24122750-001-03-7	JYLNVJYYQQXNEK-UHFFFAOYSA-N	saclofen	122150.0	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CS(=O)(=O)O)c1ccc(Cl)cc1	InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
-BRD-K26514105-001-02-9	FQUAFMNPXPXOJE-UHFFFAOYSA-N	GSK-37647	743974.0	FFAR4	trt	NA	COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3
-BRD-K76037122-001-02-5	ZRALSGWEFCBTJO-UHFFFAOYSA-N	guanidine	3520.0	ALDH2|DLG4|GAMT|RNASE1	trt	NA	N=C(N)N	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
-BRD-K30177383-001-02-9	LQERMDXPGNOJCT-UHFFFAOYSA-N	dalbavancin	16134627.0	PNLIP	trt	NA	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)c3[nH]c(O)c(c5ccc(O)c(c5)c5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5c(=C(O)NCCCN(C)C)[nH]c3O)NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64,66,68,70-76,78,87-88,91-92,98-99,101-105,107-112,114,116,119H,6-14,25-27,37H2,1-5H3,(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,120,121)
-BRD-K29530284-001-06-2	SGRYPYWGNKJSDL-UHFFFAOYSA-N	amlexanox	2161.0	FGF1|IL3|PDE4A|PDE4B|PDE4C|PDE4D|S100A12|S100A13	trt	NA	CC(C)c1ccc2oc3[nH]c(=N)c(C(=O)O)cc3c(=O)c2c1	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
-BRD-K32821942-001-21-3	LMEKQMALGUDUQG-UHFFFAOYSA-N	azathioprine	2265.0	HPRT1|IMPDH1|PPAT	trt	NA	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
-BRD-K50055394-001-03-6	NBHPRWLFLUBAIE-UHFFFAOYSA-N	halopemide	65490.0	PLD1|PLD2	trt	NA	O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1	InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
-BRD-K42352790-001-11-9	LGEQQWMQCRIYKG-UHFFFAOYSA-N	anandamide	5281969.0	CACNA1G|CACNA1H|CACNA1I|CNR1|CNR2|GLRA1|GPR18|GPR55|KCNA2|KCNK3|KCNK9|TRPM8|TRPV1	trt	NA	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)
-BRD-K91822704-003-07-2	CKTSBUTUHBMZGZ-UHFFFAOYSA-N	torcitabine	13711.0	DCK|TK2	trt	NA	N=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)
-BRD-K90497590-001-07-5	YULUCECVQOCQFQ-UHFFFAOYSA-N	AR-12	10027278.0	PDPK1	trt	NA	NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
-BRD-K90747162-001-02-9	CMYHZFCJPORPHY-UHFFFAOYSA-N	KG-5	53328059.0	BRAF|FLT3|KIT|PDGFRB	control	poscon_cp	CSc1nc(=N)cc(Oc2ccc(-c3nc(=Nc4cccc(C(F)(F)F)c4)[nH][nH]3)cc2)[nH]1	InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
-BRD-K74514084-003-09-2	CUIHSIWYWATEQL-UHFFFAOYSA-N	pazopanib	10113978.0	CSF1R|FGF1|FGFR1|FGFR3|FLT1|FLT4|ITK|KDR|KIT|PDGFRA|PDGFRB|SH2B3	trt	NA	Cc1ccc(N=c2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH]2)cc1S(N)(=O)=O	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
-BRD-K93779381-001-02-9	HULPONUAINYLQQ-UHFFFAOYSA-N	ingenol-mebutate	6918670.0	PRKCA|PRKCB|PRKCD|PRKCE|PRKCG	trt	NA	CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC(CO)C(O)C12O)C1C(CC3C)C1(C)C	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3
-BRD-K61918008-001-07-1	UFJGFNHRMPMALC-UHFFFAOYSA-N	NQDI-1	5522952.0	CASP3	trt	NA	CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2	InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
-BRD-K36660044-001-24-2	MXJWRABVEGLYDG-UHFFFAOYSA-N	bufexamac	2466.0	HDAC10|HDAC6	trt	NA	CCCCOc1ccc(CC(O)=NO)cc1	InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
-BRD-K67637637-003-12-6	JBIMVDZLSHOPLA-UHFFFAOYSA-N	olopatadine	25271818.0	HRH1|S100A1|S100A12|S100A13|S100A2|S100B	trt	NA	CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
-BRD-K66788707-001-17-6	HBUBKKRHXORPQB-UHFFFAOYSA-N	fludarabine	657237.0	ADA|RRM1|RRM2	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO)C(O)C1O	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)
-BRD-K18131774-001-18-4	OUZWUKMCLIBBOG-UHFFFAOYSA-N	ethoxzolamide	3295.0	CA1|CA12|CA13|CA14|CA2|CA3|CA4|CA5A|CA5B|CA6|CA7|CA9	trt	NA	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
-BRD-K87632963-001-05-9	IIQUYGWWHIHOCF-UHFFFAOYSA-N	GNF-5	44129660.0	ABL1|BCR	trt	NA	O=C(NCCO)c1cccc(-c2cc(=Nc3ccc(OC(F)(F)F)cc3)[nH]cn2)c1	InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
-BRD-K58049875-001-03-9	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	16154490.0	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
-BRD-K58049875-001-03-9	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	16154490.0	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
-BRD-K41599323-001-03-1	DHMTURDWPRKSOA-UHFFFAOYSA-N	lonafarnib	148195.0	FNTA|HRAS|KRAS|NRAS	control	poscon_diverse	NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)
-BRD-K77627880-001-04-0	QQGWEXFLMJGCAL-UHFFFAOYSA-N	A205804	9839311.0	ICAM1|SELE	trt	NA	Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1	InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
-BRD-K16810791-001-01-0	XXYGTCZJJLTAGH-UHFFFAOYSA-N	LGK-974	46926973.0	PORCN	trt	NA	Cc1cc(-c2ncc(CC(=O)N=c3ccc(-c4cnccn4)c[nH]3)cc2C)ccn1	InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
-BRD-K07881437-001-03-8	KRBSMMVJJVHVCB-UHFFFAOYSA-N	danusertib	11442891.0	AURKA|AURKB|AURKC|FGFR1|NTRK1|RET|SLK	control	poscon_diverse	COC(C(=O)n1cc2[nH][nH]c(=NC(O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1ccccc1	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,16-17,23,25,28,33H,12-15H2,1-2H3,(H,27,29)
-BRD-K44227013-001-15-9	PHXJVRSECIGDHY-UHFFFAOYSA-N	ponatinib	24826799.0	ABL1|BCR|FGFR1|FGFR2|FGFR3|FGFR4|FLT3|KDR|KIT|LCK|LYN|PDGFRA|RET|SRC|TEK	trt	NA	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
-BRD-K80935598-001-01-1	ZYVXTMKTGDARKR-UHFFFAOYSA-N	AZ191	72716071.0	DYRK1B	control	poscon_cp	COc1cc(N2CCN(C)CC2)ccc1N=c1nc(-c2cn(C)c3cnccc23)cc[nH]1	InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
-BRD-K01825690-065-01-9	PZBPKYOVPCNPJY-UHFFFAOYSA-N	enilconazole	37175.0	CYP19A1|CYP1A2|CYP2B6|CYP2C9|CYP2J2|CYP3A4|CYP3A5|NR1I2|PPARA|PTGER2	trt	NA	C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
-BRD-K73789395-001-09-9	PYEFPDQFAZNXLI-UHFFFAOYSA-N	ZM-336372	5730.0	BRAF|LCK|MAPK14|RAF1	control	poscon_orf	Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1	InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)
-BRD-K28132190-001-02-0	OINGHOPGNMYCAB-UHFFFAOYSA-N	NVS-PAK1-1	122187564.0	PAK1	control	poscon_cp	CC(C)NC(=O)N1CCC(N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)
-BRD-K43236057-001-07-1	HSTZMXCBWJGKHG-UHFFFAOYSA-N	polydatin	5281718.0	ICAM1	trt	NA	OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2
-BRD-A93477898-001-04-2	NGTDJJKTGRNNAU-UHFFFAOYSA-N	PETCM	224859.0	CASP3	trt	NA	OC(Cc1ccncc1)C(Cl)(Cl)Cl	InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
-BRD-K36016295-001-05-2	SCELLOWTHJGVIC-UHFFFAOYSA-N	KU-60019	15953870.0	ATM	trt	NA	CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1	InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)
-BRD-K23913458-001-20-7	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	coumarin	323.0	CA1|CA12|CA14|CA2|CA4|CA6|CA9|CYP2A6	trt	NA	O=c1ccc2ccccc2o1	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
-BRD-K22149900-001-05-4	VERWOWGGCGHDQE-UHFFFAOYSA-N	ceritinib	57379345.0	ALK|FLT3|IGF1R|INSR|TSSK1B	trt	NA	Cc1cc(N=c2[nH]cc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
-BRD-K24282351-001-02-9	LPGBXHWIQNZEJB-UHFFFAOYSA-N	TUG-891	57522038.0	FFAR4	trt	NA	Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1	InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
-BRD-K53972329-001-12-9	HFNKQEVNSGCOJV-UHFFFAOYSA-N	ruxolitinib	25126798.0	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)
-BRD-K09787262-001-03-9	FYIBXBFDXNPBSF-UHFFFAOYSA-N	TCN201	4787937.0	GRIN2A	trt	NA	O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1	InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
-BRD-K80451230-051-02-6	BDNFQGRSKSQXRI-UHFFFAOYSA-N	zamifenacin	3086618.0	CHRM3	trt	NA	c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2
-BRD-K50199947-001-07-9	NBTNHSGBRGTFJS-UHFFFAOYSA-N	WH-4-023	11844351.0	LCK|SRC	trt	NA	COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2cc[nH]c(=Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1	InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
-BRD-K38775274-001-22-1	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5743.0	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
-BRD-K38775274-001-22-1	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5743.0	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
-BRD-K09295674-001-09-8	UCAGLBKTLXCODC-UHFFFAOYSA-N	carzenide	8739.0	CA1|CA12|CA14|CA2|CA6|CA9	trt	NA	NS(=O)(=O)c1ccc(C(=O)O)cc1	InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
-BRD-A18763547-300-05-5	KUUJEXLRLIPQQJ-UHFFFAOYSA-N	BAX-channel-blocker	2729027.0	BAX	trt	NA	OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	InChI=1S/C19H21Br2N3O/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23/h1-4,9-10,15,22,25H,5-8,11-12H2
-BRD-K71106091-001-09-5	CAOWNCTTWGSKDO-UHFFFAOYSA-N	fludarabine-phosphate	30751.0	DCK|POLA1|POLD1|POLE|RRM1|RRM2|RRM2B	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO[PH](=O)(=O)O)C(O)C1O	InChI=1S/C10H12FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)
-BRD-K36055864-001-19-2	YPHMISFOHDHNIV-UHFFFAOYSA-N	cycloheximide	6197.0	RPL3	trt	NA	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
-BRD-K37864785-001-01-0	NDNKNUMSTIMSHQ-UHFFFAOYSA-N	GW-311616	9800961.0	ELANE	trt	NA	CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12	InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3
-BRD-K36740062-001-07-9	QTBWCSQGBMPECM-UHFFFAOYSA-N	GSK1070916	46885626.0	AURKA|AURKB|AURKC|CYP2D6|CYP3A4	trt	NA	CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
-BRD-K97181089-003-24-7	XSDQTOBWRPYKKA-UHFFFAOYSA-N	amiloride	16231.0	AOC1|ASIC1|ASIC2|ASIC3|PKD2|PKD2L1|PLAU|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC9A1|TRPC7|TRPV2	trt	NA	N=C(N)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
-BRD-K89517477-001-03-9	CQKBSRPVZZLCJE-UHFFFAOYSA-N	TC-S-7004	57523919.0	DYRK1A|DYRK1B	control	poscon_cp	COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1	InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
-BRD-K59325863-001-04-4	XUZQTIZWMHMWOC-UHFFFAOYSA-N	delanzomib	24800541.0	CMA1|CTSG|CYP3A4|ELANE	trt	NA	CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(O)NC(CC(C)C)B(O)O	InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13,18-19,21,24,28-30H,12H2,1-3H3,(H,25,27)
-BRD-K25311561-001-10-7	XRKYMMUGXMWDAO-UHFFFAOYSA-N	KU-55933	5278396.0	ATM|PRKDC	trt	NA	O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1	InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
-BRD-A31564021-001-01-8	PIWKPBJCKXDKJR-UHFFFAOYSA-N	isoflurane	3763.0	ATP2C1|ATP5D|CALM1|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9	trt	NA	FC(F)OC(Cl)C(F)(F)F	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
-BRD-A37704979-001-12-3	CDMGBJANTYXAIV-UHFFFAOYSA-N	SB-203580	176155.0	AKT1|ALOX5|CHEK1|CYP2D6|CYP3A4|GAK|GSK3B|LCK|MAPK1|MAPK10|MAPK11|MAPK12|MAPK14|MAPK8|MAPK9|PRKCA|RAF1|RIPK2|ROCK1|RPS6KB1|SGK1|SRC|TNF	control	poscon_orf	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
-BRD-A65597028-003-09-9	HQGWKNGAKBPTBX-UHFFFAOYSA-N	RX-821002	108094.0	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C	trt	NA	COC1(C2=NCCN2)COc2ccccc2O1	InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
+BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
+BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633	PARP3	trt	NA	CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1	InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)
+BRD-K32292990-001-03-6	RONQPWQYDRPRGG-UHFFFAOYSA-N	CGP-53353	6711154	EGFR|PRKCB	trt	NA	O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21	InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
+BRD-K03406345-001-18-7	NMUSYJAQQFHJEW-UHFFFAOYSA-N	azacitidine	9444	DNMT1|DNMT3A	control	poscon_diverse	N=c1ncn(C2OC(CO)C(O)C2O)c(=O)[nH]1	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)
+BRD-K56740996-001-01-3	ULYONBAOIMCNEH-UHFFFAOYSA-N	flindokalner	214350	KCNMA1|KCNN4|KCNQ2|KCNQ4|KCNQ5	trt	NA	COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21	InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)
+BRD-A10188456-001-04-9	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5702035	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
+BRD-A10188456-001-04-9	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5702035	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
+BRD-K59831625-001-03-9	BBDGBGOVJPEFBT-UHFFFAOYSA-N	LDN-212854	60182388	ABL1|ACVR1|RIPK2	trt	NA	c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1	InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
+BRD-A24122750-001-03-7	JYLNVJYYQQXNEK-UHFFFAOYSA-N	saclofen	122150	GABBR1|GABBR2|KCTD12|KCTD16|KCTD8	trt	NA	NCC(CS(=O)(=O)O)c1ccc(Cl)cc1	InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
+BRD-K26514105-001-02-9	FQUAFMNPXPXOJE-UHFFFAOYSA-N	GSK-37647	743974	FFAR4	trt	NA	COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3
+BRD-K76037122-001-02-5	ZRALSGWEFCBTJO-UHFFFAOYSA-N	guanidine	3520	ALDH2|DLG4|GAMT|RNASE1	trt	NA	N=C(N)N	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
+BRD-K30177383-001-02-9	LQERMDXPGNOJCT-UHFFFAOYSA-N	dalbavancin	16134627	PNLIP	trt	NA	CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)c3[nH]c(O)c(c5ccc(O)c(c5)c5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5c(=C(O)NCCCN(C)C)[nH]c3O)NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64,66,68,70-76,78,87-88,91-92,98-99,101-105,107-112,114,116,119H,6-14,25-27,37H2,1-5H3,(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,120,121)
+BRD-K29530284-001-06-2	SGRYPYWGNKJSDL-UHFFFAOYSA-N	amlexanox	2161	FGF1|IL3|PDE4A|PDE4B|PDE4C|PDE4D|S100A12|S100A13	trt	NA	CC(C)c1ccc2oc3[nH]c(=N)c(C(=O)O)cc3c(=O)c2c1	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
+BRD-K32821942-001-21-3	LMEKQMALGUDUQG-UHFFFAOYSA-N	azathioprine	2265	HPRT1|IMPDH1|PPAT	trt	NA	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
+BRD-K50055394-001-03-6	NBHPRWLFLUBAIE-UHFFFAOYSA-N	halopemide	65490	PLD1|PLD2	trt	NA	O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1	InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
+BRD-K42352790-001-11-9	LGEQQWMQCRIYKG-UHFFFAOYSA-N	anandamide	5281969	CACNA1G|CACNA1H|CACNA1I|CNR1|CNR2|GLRA1|GPR18|GPR55|KCNA2|KCNK3|KCNK9|TRPM8|TRPV1	trt	NA	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)
+BRD-K91822704-003-07-2	CKTSBUTUHBMZGZ-UHFFFAOYSA-N	torcitabine	13711	DCK|TK2	trt	NA	N=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)
+BRD-K90497590-001-07-5	YULUCECVQOCQFQ-UHFFFAOYSA-N	AR-12	10027278	PDPK1	trt	NA	NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
+BRD-K90747162-001-02-9	CMYHZFCJPORPHY-UHFFFAOYSA-N	KG-5	53328059	BRAF|FLT3|KIT|PDGFRB	control	poscon_cp	CSc1nc(=N)cc(Oc2ccc(-c3nc(=Nc4cccc(C(F)(F)F)c4)[nH][nH]3)cc2)[nH]1	InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
+BRD-K74514084-003-09-2	CUIHSIWYWATEQL-UHFFFAOYSA-N	pazopanib	10113978	CSF1R|FGF1|FGFR1|FGFR3|FLT1|FLT4|ITK|KDR|KIT|PDGFRA|PDGFRB|SH2B3	trt	NA	Cc1ccc(N=c2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH]2)cc1S(N)(=O)=O	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
+BRD-K93779381-001-02-9	HULPONUAINYLQQ-UHFFFAOYSA-N	ingenol-mebutate	6918670	PRKCA|PRKCB|PRKCD|PRKCE|PRKCG	trt	NA	CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC(CO)C(O)C12O)C1C(CC3C)C1(C)C	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3
+BRD-K61918008-001-07-1	UFJGFNHRMPMALC-UHFFFAOYSA-N	NQDI-1	5522952	CASP3	trt	NA	CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2	InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
+BRD-K36660044-001-24-2	MXJWRABVEGLYDG-UHFFFAOYSA-N	bufexamac	2466	HDAC10|HDAC6	trt	NA	CCCCOc1ccc(CC(O)=NO)cc1	InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
+BRD-K67637637-003-12-6	JBIMVDZLSHOPLA-UHFFFAOYSA-N	olopatadine	25271818	HRH1|S100A1|S100A12|S100A13|S100A2|S100B	trt	NA	CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
+BRD-K66788707-001-17-6	HBUBKKRHXORPQB-UHFFFAOYSA-N	fludarabine	657237	ADA|RRM1|RRM2	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO)C(O)C1O	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)
+BRD-K18131774-001-18-4	OUZWUKMCLIBBOG-UHFFFAOYSA-N	ethoxzolamide	3295	CA1|CA12|CA13|CA14|CA2|CA3|CA4|CA5A|CA5B|CA6|CA7|CA9	trt	NA	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
+BRD-K87632963-001-05-9	IIQUYGWWHIHOCF-UHFFFAOYSA-N	GNF-5	44129660	ABL1|BCR	trt	NA	O=C(NCCO)c1cccc(-c2cc(=Nc3ccc(OC(F)(F)F)cc3)[nH]cn2)c1	InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
+BRD-K58049875-001-03-9	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	16154490	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
+BRD-K58049875-001-03-9	UTBOEBCWXGDOGI-UHFFFAOYSA-N	thiostrepton	16154490	FOXM1	trt	NA	C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)Nc2ccc3c(c2O)NC(=CC3C(C)O)C(=O)OC4C)n1)C(N)=O	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,37,45,47-49,52-53,79-80,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
+BRD-K41599323-001-03-1	DHMTURDWPRKSOA-UHFFFAOYSA-N	lonafarnib	148195	FNTA|HRAS|KRAS|NRAS	control	poscon_diverse	NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)
+BRD-K77627880-001-04-0	QQGWEXFLMJGCAL-UHFFFAOYSA-N	A205804	9839311	ICAM1|SELE	trt	NA	Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1	InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
+BRD-K16810791-001-01-0	XXYGTCZJJLTAGH-UHFFFAOYSA-N	LGK-974	46926973	PORCN	trt	NA	Cc1cc(-c2ncc(CC(=O)N=c3ccc(-c4cnccn4)c[nH]3)cc2C)ccn1	InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
+BRD-K07881437-001-03-8	KRBSMMVJJVHVCB-UHFFFAOYSA-N	danusertib	11442891	AURKA|AURKB|AURKC|FGFR1|NTRK1|RET|SLK	control	poscon_diverse	COC(C(=O)n1cc2[nH][nH]c(=NC(O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1ccccc1	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,16-17,23,25,28,33H,12-15H2,1-2H3,(H,27,29)
+BRD-K44227013-001-15-9	PHXJVRSECIGDHY-UHFFFAOYSA-N	ponatinib	24826799	ABL1|BCR|FGFR1|FGFR2|FGFR3|FGFR4|FLT3|KDR|KIT|LCK|LYN|PDGFRA|RET|SRC|TEK	trt	NA	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
+BRD-K80935598-001-01-1	ZYVXTMKTGDARKR-UHFFFAOYSA-N	AZ191	72716071	DYRK1B	control	poscon_cp	COc1cc(N2CCN(C)CC2)ccc1N=c1nc(-c2cn(C)c3cnccc23)cc[nH]1	InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
+BRD-K01825690-065-01-9	PZBPKYOVPCNPJY-UHFFFAOYSA-N	enilconazole	37175	CYP19A1|CYP1A2|CYP2B6|CYP2C9|CYP2J2|CYP3A4|CYP3A5|NR1I2|PPARA|PTGER2	trt	NA	C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
+BRD-K73789395-001-09-9	PYEFPDQFAZNXLI-UHFFFAOYSA-N	ZM-336372	5730	BRAF|LCK|MAPK14|RAF1	control	poscon_orf	Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1	InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)
+BRD-K28132190-001-02-0	OINGHOPGNMYCAB-UHFFFAOYSA-N	NVS-PAK1-1	122187564	PAK1	control	poscon_cp	CC(C)NC(=O)N1CCC(N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)
+BRD-K43236057-001-07-1	HSTZMXCBWJGKHG-UHFFFAOYSA-N	polydatin	5281718	ICAM1	trt	NA	OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2
+BRD-A93477898-001-04-2	NGTDJJKTGRNNAU-UHFFFAOYSA-N	PETCM	224859	CASP3	trt	NA	OC(Cc1ccncc1)C(Cl)(Cl)Cl	InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
+BRD-K36016295-001-05-2	SCELLOWTHJGVIC-UHFFFAOYSA-N	KU-60019	15953870	ATM	trt	NA	CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1	InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)
+BRD-K23913458-001-20-7	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	coumarin	323	CA1|CA12|CA14|CA2|CA4|CA6|CA9|CYP2A6	trt	NA	O=c1ccc2ccccc2o1	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
+BRD-K22149900-001-05-4	VERWOWGGCGHDQE-UHFFFAOYSA-N	ceritinib	57379345	ALK|FLT3|IGF1R|INSR|TSSK1B	trt	NA	Cc1cc(N=c2[nH]cc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
+BRD-K24282351-001-02-9	LPGBXHWIQNZEJB-UHFFFAOYSA-N	TUG-891	57522038	FFAR4	trt	NA	Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1	InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
+BRD-K53972329-001-12-9	HFNKQEVNSGCOJV-UHFFFAOYSA-N	ruxolitinib	25126798	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)
+BRD-K09787262-001-03-9	FYIBXBFDXNPBSF-UHFFFAOYSA-N	TCN201	4787937	GRIN2A	trt	NA	O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1	InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
+BRD-K80451230-051-02-6	BDNFQGRSKSQXRI-UHFFFAOYSA-N	zamifenacin	3086618	CHRM3	trt	NA	c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2
+BRD-K50199947-001-07-9	NBTNHSGBRGTFJS-UHFFFAOYSA-N	WH-4-023	11844351	LCK|SRC	trt	NA	COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2cc[nH]c(=Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1	InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
+BRD-K38775274-001-22-1	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5743	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
+BRD-K38775274-001-22-1	GJFCONYVAUNLKB-UHFFFAOYSA-N	dexamethasone	5743	ANXA1|NOS2|NR0B1|NR3C1|NR3C2	trt	NA	CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h4,6-7,12,15-17,24,26,28H,5,8-11H2,1-3H3
+BRD-K09295674-001-09-8	UCAGLBKTLXCODC-UHFFFAOYSA-N	carzenide	8739	CA1|CA12|CA14|CA2|CA6|CA9	trt	NA	NS(=O)(=O)c1ccc(C(=O)O)cc1	InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
+BRD-A18763547-300-05-5	KUUJEXLRLIPQQJ-UHFFFAOYSA-N	BAX-channel-blocker	2729027	BAX	trt	NA	OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	InChI=1S/C19H21Br2N3O/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23/h1-4,9-10,15,22,25H,5-8,11-12H2
+BRD-K71106091-001-09-5	CAOWNCTTWGSKDO-UHFFFAOYSA-N	fludarabine-phosphate	30751	DCK|POLA1|POLD1|POLE|RRM1|RRM2|RRM2B	trt	NA	N=c1[nH]c(F)nc2c1ncn2C1OC(CO[PH](=O)(=O)O)C(O)C1O	InChI=1S/C10H12FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)
+BRD-K36055864-001-19-2	YPHMISFOHDHNIV-UHFFFAOYSA-N	cycloheximide	6197	RPL3	trt	NA	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
+BRD-K37864785-001-01-0	NDNKNUMSTIMSHQ-UHFFFAOYSA-N	GW-311616	9800961	ELANE	trt	NA	CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12	InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3
+BRD-K36740062-001-07-9	QTBWCSQGBMPECM-UHFFFAOYSA-N	GSK1070916	46885626	AURKA|AURKB|AURKC|CYP2D6|CYP3A4	trt	NA	CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
+BRD-K97181089-003-24-7	XSDQTOBWRPYKKA-UHFFFAOYSA-N	amiloride	16231	AOC1|ASIC1|ASIC2|ASIC3|PKD2|PKD2L1|PLAU|SCNN1A|SCNN1B|SCNN1D|SCNN1G|SLC9A1|TRPC7|TRPV2	trt	NA	N=C(N)NC(=O)c1nc(Cl)c(=N)[nH]c1N	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
+BRD-K89517477-001-03-9	CQKBSRPVZZLCJE-UHFFFAOYSA-N	TC-S-7004	57523919	DYRK1A|DYRK1B	control	poscon_cp	COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1	InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
+BRD-K59325863-001-04-4	XUZQTIZWMHMWOC-UHFFFAOYSA-N	delanzomib	24800541	CMA1|CTSG|CYP3A4|ELANE	trt	NA	CC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(O)NC(CC(C)C)B(O)O	InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13,18-19,21,24,28-30H,12H2,1-3H3,(H,25,27)
+BRD-K25311561-001-10-7	XRKYMMUGXMWDAO-UHFFFAOYSA-N	KU-55933	5278396	ATM|PRKDC	trt	NA	O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1	InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
+BRD-A31564021-001-01-8	PIWKPBJCKXDKJR-UHFFFAOYSA-N	isoflurane	3763	ATP2C1|ATP5D|CALM1|GABRA1|GABRA2|GABRA3|GABRA4|GABRA5|GABRA6|GABRB1|GABRB2|GABRB3|GABRD|GABRE|GABRG1|GABRG2|GABRG3|GABRP|GABRQ|GLRA1|GLRB|GRIA1|KCNA1|KCNK10|KCNK18|KCNK2|KCNK3|KCNK9	trt	NA	FC(F)OC(Cl)C(F)(F)F	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
+BRD-A37704979-001-12-3	CDMGBJANTYXAIV-UHFFFAOYSA-N	SB-203580	176155	AKT1|ALOX5|CHEK1|CYP2D6|CYP3A4|GAK|GSK3B|LCK|MAPK1|MAPK10|MAPK11|MAPK12|MAPK14|MAPK8|MAPK9|PRKCA|RAF1|RIPK2|ROCK1|RPS6KB1|SGK1|SRC|TNF	control	poscon_orf	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
+BRD-A65597028-003-09-9	HQGWKNGAKBPTBX-UHFFFAOYSA-N	RX-821002	108094	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C	trt	NA	COC1(C2=NCCN2)COc2ccccc2O1	InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
 BRD-K61642990-001-01-0	LRRMQNGSYOUANY-UHFFFAOYSA-N	FERb-033	NA	ERBB2	control	poscon_cp	ON=Cc1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O	InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-6,17-19H
-BRD-A74391928-051-04-9	ALOBUEHUHMBRLE-UHFFFAOYSA-N	ibutilide	60753.0	CACNA1C|CACNA2D1|CACNB1|CACNG1|KCNH2|KCNH6|KCNH7|KCNJ11|KCNK1|KCNK6	trt	NA	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3
-BRD-K53234107-001-01-6	QESQGTFWEQMCMH-UHFFFAOYSA-N	IWP-L6	71601111.0	PORCN	trt	NA	O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N=c1ccc(-c2ccccc2)c[nH]1	InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
-BRD-K03601870-001-02-9	FABUFPQFXZVHFB-UHFFFAOYSA-N	ixabepilone	6445540.0	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
-BRD-K09143580-001-02-9	IYAYHZZWYNXHEQ-UHFFFAOYSA-N	AK-7	1328033.0	SIRT2	trt	NA	O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
-BRD-K06890060-001-10-9	NMKJFZCBCIUYHI-UHFFFAOYSA-N	alda-1	831629.0	ALDH2	trt	NA	O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl	InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
-BRD-K50398167-236-22-7	SBDNJUWAMKYJOX-UHFFFAOYSA-N	meclofenamic-acid	4037.0	ALOX5|CNR1|KCNQ2|KCNQ3|PTGS1|PTGS2	trt	NA	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
-BRD-K13533483-001-16-2	PMATZTZNYRCHOR-UHFFFAOYSA-N	cyclosporine	5284373.0	ABCB11|CAMLG|FPR1|PPIA|PPIF|PPP3R2|SLC10A1|SLCO1B1|SLCO1B3	trt	NA	CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)
-BRD-K81405859-300-01-4	IPSSXIMJJXSJQB-UHFFFAOYSA-N	JTE-607	9938545.0	IL10|IL1B|IL6|TNF	trt	NA	CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O	InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
-BRD-K61397605-001-09-9	SOOPLNPQGWJZHY-UHFFFAOYSA-N	romidepsin	5352062.0	HDAC1|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9	control	poscon_cp	CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h7,9,13-15,17,19-20H,6,8,10-12H2,1-5H3,(H,26,32)(H,27,29)(H,28,30)
-BRD-A69651145-003-11-4	ZZZRUAITSXLWBH-UHFFFAOYSA-N	minocycline	54575046.0	ALOX5|CASP1|CASP3|CYCS|IL1B|MMP9|VEGFA	trt	NA	CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)
-BRD-K73319509-001-12-9	PDMUGYOXRHVNMO-UHFFFAOYSA-N	PF-04217903	17754438.0	MET	control	poscon_cp	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
-BRD-K91370081-001-25-1	YKJYKKNCCRKFSL-UHFFFAOYSA-N	anisomycin	253602.0	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC2NCC(O)C2OC(C)=O)cc1	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
-BRD-K55966568-001-09-6	GMROZDPZEUVIGD-UHFFFAOYSA-N	orantinib	5329099.0	AURKA|AURKB|EGFR|FGFR1|FGFR2|KDR|PDGFRA|PDGFRB	control	poscon_cp	C=c1[nH]c(=Cc2c(O)[nH]c3ccccc23)c(C)c1CCC(=O)O	InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)
-BRD-K76792669-001-08-1	KRKNYBCHXYNGOX-UHFFFAOYSA-N	citric-acid	19782904.0	AKR1B1|ANG|APRT|BHMT|C8G|CA4|CPB1|CS|CTDSP1|GNMT|HGS|HS3ST3A1|IL4I1|ITPA|LSM6|MDH2|MIF|PDE5A|PKD2L1|PLEKHA1|RNASE1|RNASE3|SRC|TNFSF13B|UCK2	trt	NA	O=C(O)CC(O)(CC(=O)O)C(=O)O	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
-BRD-K48722258-300-11-0	QVZCXCJXTMIDME-UHFFFAOYSA-N	dilazep	3074.0	SLC29A1	trt	NA	COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
-BRD-K21728777-001-02-3	IVUGFMLRJOCGAS-UHFFFAOYSA-N	AMG900	24856041.0	AURKA|AURKB|AURKC	control	poscon_cp	Cc1csc(-c2n[nH]c(=Nc3ccc(Oc4ncccc4-c4cc[nH]c(=N)n4)cc3)c3ccccc23)c1	InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
-BRD-K70778732-003-27-5	PHLBKPHSAVXXEF-UHFFFAOYSA-N	trazodone	5533.0	ADRA1A|ADRA2A|HRH1|HTR1A|HTR2A|HTR2B|HTR2C|SLC6A4	trt	NA	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
-BRD-A72483914-001-03-7	JVGBTTIJPBFLTE-UHFFFAOYSA-N	spiroxatrine	5268.0	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C|HTR1A|HTR2B	trt	NA	O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2	InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
-BRD-K91456750-001-01-9	PYNXFZCZUAOOQC-UHFFFAOYSA-N	sacubitril	9811834.0	MME	trt	NA	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
-BRD-K25412176-001-04-9	AFJRDFWMXUECEW-UHFFFAOYSA-N	GSK2110183	46843057.0	AKT1|AKT2|AKT3	control	poscon_diverse	Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl	InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)
-BRD-K64054020-001-04-9	KAQKFAOMNZTLHT-UHFFFAOYSA-N	epoprostenol	5282411.0	P2RY12|PTGER1|PTGER4|PTGIR|PTGIS	trt	NA	CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)
-BRD-K61250553-003-30-6	RDOIQAHITMMDAJ-UHFFFAOYSA-N	loperamide	3955.0	CACNA1A|CALM1|OPRD1|OPRK1|OPRM1|POMC	trt	NA	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
-BRD-K16730910-001-12-9	FNHKPVJBJVTLMP-UHFFFAOYSA-N	regorafenib	11167602.0	ABL1|BRAF|DDR2|EPHA2|FGFR1|FGFR2|FLT1|FLT4|FRK|KDR|KIT|MAPK11|NTRK1|PDGFRA|PDGFRB|RAF1|RET|TEK	trt	NA	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
-BRD-K01666412-001-02-0	ONIBWKKTOPOVIA-UHFFFAOYSA-N	L-proline	145742.0	EPRS|L3HYPDH|P3H1|P3H2|P3H3|P4HA1|P4HA2|PARS2|PPIA|PPIB|PPIC|PPIF|PPIG|PPIH|PRODH|PROSC|PYCR1|PYCR2|PYCRL|SLC6A14|SLC6A7	trt	NA	O=C(O)C1CCCN1	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
-BRD-K50836978-001-04-9	PMXCMJLOPOFPBT-UHFFFAOYSA-N	purvalanol-a	456214.0	CDK1|CDK2|CDK4|CDK5|CSNK1G3|RPS6KA1|SRC	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cccc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
-BRD-K26989966-001-04-3	DPJNKUOXBZSZAI-UHFFFAOYSA-N	UNC1999	72551585.0	EZH2	control	poscon_cp	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C	InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
-BRD-K51265828-001-02-9	WATNXVHKRRTUFK-UHFFFAOYSA-N	M-25	44250034.0	DHH|IHH|SMO	trt	NA	CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2OC)c1	InChI=1S/C23H29N3O2/c1-4-8-18(9-5-2)23(27)24-15-17-12-13-20-19(14-17)16-25-26(20)21-10-6-7-11-22(21)28-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,24,27)
-BRD-K49223707-001-01-0	YCYMCMYLORLIJX-UHFFFAOYSA-N	arundic-acid	208925.0	PTGS2|S100B	trt	NA	CCCCCCC(CCC)C(=O)O	InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
-BRD-K52960356-001-15-5	VGZSUPCWNCWDAN-UHFFFAOYSA-N	acetohexamide	1989.0	ABCC8|KCNJ1|KCNJ10|KCNJ11	trt	NA	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
-BRD-A91822151-001-05-0	RYEFFICCPKWYML-UHFFFAOYSA-N	picrotin	4815.0	GABRA1|GABRR1|GLRA1|GLRA2|GLRA3|GLRB	trt	NA	CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
+BRD-A74391928-051-04-9	ALOBUEHUHMBRLE-UHFFFAOYSA-N	ibutilide	60753	CACNA1C|CACNA2D1|CACNB1|CACNG1|KCNH2|KCNH6|KCNH7|KCNJ11|KCNK1|KCNK6	trt	NA	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3
+BRD-K53234107-001-01-6	QESQGTFWEQMCMH-UHFFFAOYSA-N	IWP-L6	71601111	PORCN	trt	NA	O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N=c1ccc(-c2ccccc2)c[nH]1	InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
+BRD-K03601870-001-02-9	FABUFPQFXZVHFB-UHFFFAOYSA-N	ixabepilone	6445540	TUBA1A|TUBA1B|TUBA1C|TUBA3C|TUBA3D|TUBA3E|TUBA4A|TUBB|TUBB1|TUBB2A|TUBB2B|TUBB3|TUBB4A|TUBB4B|TUBB6|TUBB8	trt	NA	CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
+BRD-K09143580-001-02-9	IYAYHZZWYNXHEQ-UHFFFAOYSA-N	AK-7	1328033	SIRT2	trt	NA	O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
+BRD-K06890060-001-10-9	NMKJFZCBCIUYHI-UHFFFAOYSA-N	alda-1	831629	ALDH2	trt	NA	O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl	InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
+BRD-K50398167-236-22-7	SBDNJUWAMKYJOX-UHFFFAOYSA-N	meclofenamic-acid	4037	ALOX5|CNR1|KCNQ2|KCNQ3|PTGS1|PTGS2	trt	NA	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
+BRD-K13533483-001-16-2	PMATZTZNYRCHOR-UHFFFAOYSA-N	cyclosporine	5284373	ABCB11|CAMLG|FPR1|PPIA|PPIF|PPP3R2|SLC10A1|SLCO1B1|SLCO1B3	trt	NA	CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)
+BRD-K81405859-300-01-4	IPSSXIMJJXSJQB-UHFFFAOYSA-N	JTE-607	9938545	IL10|IL1B|IL6|TNF	trt	NA	CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O	InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
+BRD-K61397605-001-09-9	SOOPLNPQGWJZHY-UHFFFAOYSA-N	romidepsin	5352062	HDAC1|HDAC2|HDAC3|HDAC4|HDAC5|HDAC6|HDAC7|HDAC8|HDAC9	control	poscon_cp	CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h7,9,13-15,17,19-20H,6,8,10-12H2,1-5H3,(H,26,32)(H,27,29)(H,28,30)
+BRD-A69651145-003-11-4	ZZZRUAITSXLWBH-UHFFFAOYSA-N	minocycline	54575046	ALOX5|CASP1|CASP3|CYCS|IL1B|MMP9|VEGFA	trt	NA	CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)
+BRD-K73319509-001-12-9	PDMUGYOXRHVNMO-UHFFFAOYSA-N	PF-04217903	17754438	MET	control	poscon_cp	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
+BRD-K91370081-001-25-1	YKJYKKNCCRKFSL-UHFFFAOYSA-N	anisomycin	253602	NHP2L1|RPL10L|RPL11|RPL13A|RPL15|RPL19|RPL23|RPL23A|RPL26L1|RPL3|RPL37|RPL8|RSL24D1	trt	NA	COc1ccc(CC2NCC(O)C2OC(C)=O)cc1	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
+BRD-K55966568-001-09-6	GMROZDPZEUVIGD-UHFFFAOYSA-N	orantinib	5329099	AURKA|AURKB|EGFR|FGFR1|FGFR2|KDR|PDGFRA|PDGFRB	control	poscon_cp	C=c1[nH]c(=Cc2c(O)[nH]c3ccccc23)c(C)c1CCC(=O)O	InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)
+BRD-K76792669-001-08-1	KRKNYBCHXYNGOX-UHFFFAOYSA-N	citric-acid	19782904	AKR1B1|ANG|APRT|BHMT|C8G|CA4|CPB1|CS|CTDSP1|GNMT|HGS|HS3ST3A1|IL4I1|ITPA|LSM6|MDH2|MIF|PDE5A|PKD2L1|PLEKHA1|RNASE1|RNASE3|SRC|TNFSF13B|UCK2	trt	NA	O=C(O)CC(O)(CC(=O)O)C(=O)O	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
+BRD-K48722258-300-11-0	QVZCXCJXTMIDME-UHFFFAOYSA-N	dilazep	3074	SLC29A1	trt	NA	COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
+BRD-K21728777-001-02-3	IVUGFMLRJOCGAS-UHFFFAOYSA-N	AMG900	24856041	AURKA|AURKB|AURKC	control	poscon_cp	Cc1csc(-c2n[nH]c(=Nc3ccc(Oc4ncccc4-c4cc[nH]c(=N)n4)cc3)c3ccccc23)c1	InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
+BRD-K70778732-003-27-5	PHLBKPHSAVXXEF-UHFFFAOYSA-N	trazodone	5533	ADRA1A|ADRA2A|HRH1|HTR1A|HTR2A|HTR2B|HTR2C|SLC6A4	trt	NA	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
+BRD-A72483914-001-03-7	JVGBTTIJPBFLTE-UHFFFAOYSA-N	spiroxatrine	5268	ADRA1A|ADRA1B|ADRA1D|ADRA2A|ADRA2B|ADRA2C|HTR1A|HTR2B	trt	NA	O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2	InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
+BRD-K91456750-001-01-9	PYNXFZCZUAOOQC-UHFFFAOYSA-N	sacubitril	9811834	MME	trt	NA	CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O	InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
+BRD-K25412176-001-04-9	AFJRDFWMXUECEW-UHFFFAOYSA-N	GSK2110183	46843057	AKT1|AKT2|AKT3	control	poscon_diverse	Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl	InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)
+BRD-K64054020-001-04-9	KAQKFAOMNZTLHT-UHFFFAOYSA-N	epoprostenol	5282411	P2RY12|PTGER1|PTGER4|PTGIR|PTGIS	trt	NA	CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)
+BRD-K61250553-003-30-6	RDOIQAHITMMDAJ-UHFFFAOYSA-N	loperamide	3955	CACNA1A|CALM1|OPRD1|OPRK1|OPRM1|POMC	trt	NA	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
+BRD-K16730910-001-12-9	FNHKPVJBJVTLMP-UHFFFAOYSA-N	regorafenib	11167602	ABL1|BRAF|DDR2|EPHA2|FGFR1|FGFR2|FLT1|FLT4|FRK|KDR|KIT|MAPK11|NTRK1|PDGFRA|PDGFRB|RAF1|RET|TEK	trt	NA	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
+BRD-K01666412-001-02-0	ONIBWKKTOPOVIA-UHFFFAOYSA-N	L-proline	145742	EPRS|L3HYPDH|P3H1|P3H2|P3H3|P4HA1|P4HA2|PARS2|PPIA|PPIB|PPIC|PPIF|PPIG|PPIH|PRODH|PROSC|PYCR1|PYCR2|PYCRL|SLC6A14|SLC6A7	trt	NA	O=C(O)C1CCCN1	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
+BRD-K50836978-001-04-9	PMXCMJLOPOFPBT-UHFFFAOYSA-N	purvalanol-a	456214	CDK1|CDK2|CDK4|CDK5|CSNK1G3|RPS6KA1|SRC	control	poscon_orf	CC(C)C(CO)N=c1[nH]c(=Nc2cccc(Cl)c2)c2ncn(C(C)C)c2[nH]1	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
+BRD-K26989966-001-04-3	DPJNKUOXBZSZAI-UHFFFAOYSA-N	UNC1999	72551585	EZH2	control	poscon_cp	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C	InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
+BRD-K51265828-001-02-9	WATNXVHKRRTUFK-UHFFFAOYSA-N	M-25	44250034	DHH|IHH|SMO	trt	NA	CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2OC)c1	InChI=1S/C23H29N3O2/c1-4-8-18(9-5-2)23(27)24-15-17-12-13-20-19(14-17)16-25-26(20)21-10-6-7-11-22(21)28-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,24,27)
+BRD-K49223707-001-01-0	YCYMCMYLORLIJX-UHFFFAOYSA-N	arundic-acid	208925	PTGS2|S100B	trt	NA	CCCCCCC(CCC)C(=O)O	InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
+BRD-K52960356-001-15-5	VGZSUPCWNCWDAN-UHFFFAOYSA-N	acetohexamide	1989	ABCC8|KCNJ1|KCNJ10|KCNJ11	trt	NA	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
+BRD-A91822151-001-05-0	RYEFFICCPKWYML-UHFFFAOYSA-N	picrotin	4815	GABRA1|GABRR1|GLRA1|GLRA2|GLRA3|GLRB	trt	NA	CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
 BRD-K54330070-001-15-4	QHKYPYXTTXKZST-UHFFFAOYSA-N	SB-202190	NA	AKT1|ALOX5|CHEK1|GSK3B|LCK|MAPK1|MAPK11|MAPK12|MAPK14|MAPK8|PRKCA|ROCK1|RPS6KB1|SGK1	control	poscon_orf	Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
-BRD-K60476892-001-17-9	OQQVFCKUDYMWGV-UHFFFAOYSA-N	YC-1	5712.0	GUCY1A2|GUCY1A3|GUCY1B3|HIF1A	trt	NA	OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
-BRD-K80666802-003-02-9	QWJOPXDAQCDRRM-UHFFFAOYSA-N	CYM-50358	53358422.0	S1PR4	trt	NA	Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1	InChI=1S/C20H18Cl2N2O2/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9H,10,23H2,1-2H3,(H,24,25)
-BRD-K51662849-001-05-4	NITYDPDXAAFEIT-UHFFFAOYSA-N	ilomastat	132519.0	ACAN|ADAM28|MMP1|MMP12|MMP13|MMP14|MMP2|MMP3|MMP8|MMP9	trt	NA	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
-BRD-K33882852-003-04-9	ALBKMJDFBZVHAK-UHFFFAOYSA-N	ZK-93423	121926.0	GABRA1|GABRA2|GABRA3|GABRA5|GABRB2|GABRG2	control	poscon_diverse	CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
-BRD-K86930074-001-06-9	XXJWYDDUDKYVKI-UHFFFAOYSA-N	cediranib	9933475.0	CSF1R|FLT1|FLT3|FLT4|KDR|KIT|PDGFRA|PDGFRB	trt	NA	COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
-BRD-K12502280-001-16-9	JOOXLOJCABQBSG-UHFFFAOYSA-N	TG-101348	16722836.0	BRD4|JAK1|JAK2|JAK3|TYK2	control	poscon_cp	Cc1c[nH]c(=Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1	InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
-BRD-K72726508-001-02-1	KAJXOWFGKYKMMZ-UHFFFAOYSA-N	arcyriaflavin-a	5327723.0	CCND1|CDK4	trt	NA	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21	InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
-BRD-K77060810-001-01-5	NEMHKCNXXRQYRF-UHFFFAOYSA-N	AZD1283	23649325.0	P2RY12	trt	NA	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C	InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
-BRD-K22134346-001-21-5	RYMZZMVNJRMUDD-UHFFFAOYSA-N	simvastatin	54454.0	HMGCR|ITGB2	trt	NA	CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
-BRD-K16761703-001-03-8	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	sotrastaurin	10296883.0	PRKCA|PRKCB|PRKCD|PRKCE|PRKCH|PRKCQ	trt	NA	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
-BRD-K61688984-001-06-9	BLVQHYHDYFTPDV-UHFFFAOYSA-N	RGFP966	56650312.0	HDAC3	control	poscon_cp	Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1	InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)
-BRD-K06674495-334-04-0	MQQNFDZXWVTQEH-UHFFFAOYSA-N	nafamostat	4413.0	ASIC1|ASIC2|ASIC3|C1R|PRSS1|TPSAB1|TRPM7	trt	NA	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
-BRD-A36217750-001-16-3	AUMHDRMJJNZTPB-UHFFFAOYSA-N	sulfinpyrazone	5342.0	ABCC1|ABCC2|FPR1|SLC22A12	trt	NA	O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2
-BRD-K78692225-001-24-5	VHOGYURTWQBHIL-UHFFFAOYSA-N	leflunomide	3899.0	AHR|DHODH|PTK2B	trt	NA	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
-BRD-K69122748-001-10-1	TYNLGDBUJLVSMA-UHFFFAOYSA-N	diacerein	26248.0	IL1B	trt	NA	CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O	InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
-BRD-K16803204-001-02-9	RIJLVEAXPNLDTC-UHFFFAOYSA-N	filgotinib	49831257.0	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	O=C(N=c1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2[nH]1)C1CC1	InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
-BRD-A00827783-001-24-6	KSCFJBIXMNOVSH-UHFFFAOYSA-N	dyphylline	3182.0	ADORA1|ADORA2A|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE7A|PDE7B	trt	NA	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
-BRD-K27539181-001-09-9	AGNWVEJTZJIJIM-UHFFFAOYSA-N	ML-193	1261822.0	GPR55	trt	NA	Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N=c4o[nH]c(C)c4C)cc3)c2c1	InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,32H,1-4H3,(H,30,34)
-BRD-A23124853-001-01-4	IIXWYSCJSQVBQM-UHFFFAOYSA-N	PF-06463922	78162481.0	ALK|FES|ROS1	trt	NA	CC1Oc2cc(c[nH]c2=N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
-BRD-K37385792-003-02-1	IKENVDNFQMCRTR-UHFFFAOYSA-N	conivaptan	151171.0	AVPR1A|AVPR2	trt	NA	Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
-BRD-A89164055-001-04-9	LXANPKRCLVQAOG-UHFFFAOYSA-N	sorbinil	5252.0	AKR1B1	trt	NA	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1	InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)
-BRD-K20897876-001-10-0	JDVVGAQPNNXQDW-UHFFFAOYSA-N	castanospermine	54445.0	GAA|GBA	trt	NA	OC1CN2CCC(O)C2C(O)C1O	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
-BRD-K50498985-001-03-3	SZBGQDXLNMELTB-UHFFFAOYSA-N	taladegib	49848070.0	DHH|IHH|SMO	trt	NA	CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
-BRD-K11796549-001-06-9	UQNAFPHGVPVTAL-UHFFFAOYSA-N	NBQX	3272524.0	GRIA1|GRIA2|GRIA3|GRIA4|GRIK1|GRIN1|GRIN2A|GRIN2B	trt	NA	NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
-BRD-K01825589-310-02-9	VCKUSRYTPJJLNI-UHFFFAOYSA-N	terazosin	5401.0	ADRA1A|ADRA1B|ADRA1D|KCNH2|KCNH6|KCNH7	trt	NA	COc1cc2[nH]c(N3CCN(C(=O)C4CCCO4)CC3)nc(=N)c2cc1OC	InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
-BRD-K16472653-001-03-9	MENNDDDTIIZDDN-UHFFFAOYSA-N	SirReal-2	1096292.0	SIRT2	trt	NA	Cc1cc(C)nc(SCC(=O)N=c2[nH]cc(Cc3cccc4ccccc34)s2)n1	InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
-BRD-A72767275-003-01-6	WJBLNOPPDWQMCH-UHFFFAOYSA-N	nalmefene	4422.0	OPRD1|OPRK1|OPRM1	trt	NA	C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5	InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
-BRD-A82396632-008-28-2	BYBLEWFAAKGYCD-UHFFFAOYSA-N	miconazole	4189.0	KCNH2|KCNH6|KCNH7|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|NOS2|NOS3|TRPM2|TRPV5	trt	NA	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
-BRD-K91543828-001-02-0	FPVKHBSQESCIEP-UHFFFAOYSA-N	pentostatin	439693.0	ADA	trt	NA	OCC1OC(n2cnc3c2N=CNCC3O)CC1O	InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)
-BRD-A22713669-001-03-5	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339.0	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
-BRD-A22713669-001-03-5	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339.0	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
-BRD-K56810756-003-07-7	RIKMMFOAQPJVMX-UHFFFAOYSA-N	fomepizole	3406.0	ADH1A|ADH1B|ADH1C|AKR1A1|CAT	trt	NA	Cc1cn[nH]c1	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
-BRD-A83029242-001-08-7	DTGLZDAWLRGWQN-UHFFFAOYSA-N	prasugrel	6918456.0	P2RY12	trt	NA	CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
-BRD-K99616396-316-05-3	RAHBGWKEPAQNFF-UHFFFAOYSA-N	motesanib	11667893.0	FLT1|FLT4|KDR|KIT	trt	NA	CC1(C)CNc2cc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)ccc21	InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
-BRD-K47557313-001-03-9	IHLVSLOZUHKNMQ-UHFFFAOYSA-N	LY2109761	11655119.0	TGFBR1|TGFBR2	trt	NA	c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1	InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
-BRD-A64173453-015-03-1	JDKKNQACNITFEA-UHFFFAOYSA-N	octreotide	383414.0	SSTR1|SSTR2|SSTR3|SSTR5	trt	NA	CC(=O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(CO)C(C)O)NC1O	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28,34,36-42,49,52,58,60-61,69H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,59,64)
-BRD-K44432556-001-02-2	QNRODODTMXCRKU-UHFFFAOYSA-N	ML-228	46742353.0	HIF1A	trt	NA	c1ccc(-c2ccc(CN=c3[nH]c(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1	InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)
-BRD-A84687895-001-03-2	KJWGEXJCWCYEMI-UHFFFAOYSA-N	nilvadipine	4494.0	CACNA1C|CACNA1D|CACNA1S|CACNA2D1|CACNA2D3|CACNB2	trt	NA	COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,15-16H,1-4H3
-BRD-K36927236-001-30-0	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	glyburide	3488.0	ABCA1|ABCB11|ABCC8|ABCC9|CFTR|CPT1A|KCNJ1|KCNJ11|KCNJ5|KCNJ8|SLCO2B1	trt	NA	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
-BRD-K19227686-001-18-6	KJFMBFZCATUALV-UHFFFAOYSA-N	phenolphthalein	4764.0	UGT1A9	trt	NA	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
-BRD-K16542329-001-13-5	REZGGXNDEMKIQB-UHFFFAOYSA-N	zaprinast	5722.0	GPR35|PDE1A|PDE4D|PDE5A|PDE9A	trt	NA	CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
-BRD-A86665761-001-01-1	TZDUHAJSIBHXDL-UHFFFAOYSA-N	gabapentin-enacarbil	9883933.0	CACNA1A|CACNA1B|CACNA1C|CACNA1D|CACNA1E|CACNA1F|CACNA1G|CACNA1H|CACNA1I|CACNA1S|CACNA2D1|CACNA2D2|CACNA2D3|CACNA2D4|CACNB1|CACNB2|CACNB3|CACNB4|CACNG1|CACNG2|CACNG3|CACNG4|CACNG5|CACNG6|CACNG7|CACNG8	trt	NA	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
-BRD-K57708067-001-02-9	NLSSUSRERAMBTA-UHFFFAOYSA-N	TFC-007	16040067.0	HPGDS	trt	NA	O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1	InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
-BRD-A48180038-003-24-3	HWHLPVGTWGOCJO-UHFFFAOYSA-N	trihexyphenidyl	5572.0	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5	trt	NA	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
-BRD-K36574127-001-04-9	NYNZQNWKBKUAII-UHFFFAOYSA-N	LOXO-101	46188928.0	NTRK1|NTRK2|NTRK3	trt	NA	O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCC(O)C1	InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
-BRD-A01078468-001-14-8	PBBGSZCBWVPOOL-UHFFFAOYSA-N	hexestrol	3606.0	AKR1C1|ESR1|ESR2	trt	NA	CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
-BRD-K67915505-001-01-2	WSMQUUGTQYPVPD-UHFFFAOYSA-N	NVP-HSP990	46216556.0	HSP90AA1|HSP90AB1	trt	NA	COc1cccc(-c2cc(F)ccc2C2Cc3[nH]c(=N)nc(C)c3C(=O)N2)n1	InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)
-BRD-K14681867-001-01-6	NHXLMOGPVYXJNR-UHFFFAOYSA-N	somatostatin	101826531.0	OPRD1|OPRM1|SSTR1|SSTR2|SSTR3|SSTR4|SSTR5	trt	NA	CC(N)C(=O)NCC(=O)NC1CSSCC(C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC1=O	InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
-BRD-K61845293-300-03-9	UXUQIRNFBFRPAC-UHFFFAOYSA-N	DDR1-IN-1	72836888.0	DDR1|DDR2	trt	NA	CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5[nH]c(O)cc5c4)c3)cc2C(F)(F)F)CC1	InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-17,35,38H,3,10-13,18H2,1-2H3,(H,34,39)
-BRD-K01825660-322-01-9	SNICXCGAKADSCV-UHFFFAOYSA-N	nicotine	942.0	CHAT|CHRNA10|CHRNA2|CHRNA3|CHRNA4|CHRNA5|CHRNA6|CHRNA7|CHRNA9|CHRNB2|CHRNB3|CHRNB4|CYP19A1|TBXAS1|TRPA1	trt	NA	CN1CCCC1c1cccnc1	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
-BRD-K06426971-001-04-9	CANBMWXJDLUDFF-UHFFFAOYSA-N	ryuvidine	481747.0	CDK2|CDK4	trt	NA	Cc1ccc(N=C2CC(=O)c3sc(C)nc3C2=O)cc1	InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3
-BRD-K48830578-001-01-9	ICDMLAQPOAVWNH-UHFFFAOYSA-N	OMDM-2	6604915.0	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)Cc1ccc(O)cc1	InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)28-25(23-29)22-24-18-20-26(30)21-19-24/h9-10,18-21,25,29-30H,2-8,11-17,22-23H2,1H3,(H,28,31)
-BRD-K53061490-003-13-9	SHZKQBHERIJWAO-UHFFFAOYSA-N	ozagrel	5282440.0	TBXAS1	trt	NA	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)
-BRD-A10739734-003-09-8	RATZLMXRALDSJW-UHFFFAOYSA-N	efaroxan	72016.0	ADORA2A	trt	NA	CCC1(C2=NCCN2)Cc2ccccc2O1	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
-BRD-K64034691-001-01-9	WDENQIQQYWYTPO-UHFFFAOYSA-N	acalabrutinib	71226662.0	BTK	trt	NA	CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)N=c3cccc[nH]3)cc2)c2c(=N)[nH]ccn12	InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)
-BRD-K20093108-001-02-3	NXNKJLOEGWSJGI-UHFFFAOYSA-N	BMS-587101	11635371.0	ITGAL|ITGB2	trt	NA	CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1cc(C(=O)O)cs1)CC2c1ccc(C#N)cc1	InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)
-BRD-A25569250-001-03-3	LLIFMNUXGDHTRO-UHFFFAOYSA-N	KI-16425	10367662.0	LPAR1|LPAR3	trt	NA	Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
-BRD-K12102668-001-25-5	NOIIUHRQUVNIDD-UHFFFAOYSA-N	nialamide	4472.0	COMT|MAOA|MAOB	trt	NA	O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1	InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
-BRD-A58048407-001-20-4	SVMHYHIZWOJKDL-UHFFFAOYSA-N	nimodipine	4497.0	AHR|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNB1|CACNB2|CACNB3|CACNB4|CFTR|NR3C2	trt	NA	COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,18-19H,9-10H2,1-5H3
-BRD-K70358946-001-14-0	CEUORZQYGODEFX-UHFFFAOYSA-N	aripiprazole	60795.0	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|DRD1|DRD2|DRD3|DRD4|DRD5|HRH1|HTR1A|HTR1B|HTR1D|HTR1E|HTR2A|HTR2C|HTR3A|HTR6|HTR7	trt	NA	O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
-BRD-K77087341-001-02-4	UPWGQKDVAURUGE-UHFFFAOYSA-N	2-Oleoylglycerol	5319879.0	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3
-BRD-K18289362-001-03-9	ZESFDAKNYJQYKO-UHFFFAOYSA-N	PF-915275	23725123.0	HSD11B1	trt	NA	N#Cc1ccc(-c2ccc(S(=O)(=O)N=c3cccc(N)[nH]3)cc2)cc1	InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
-BRD-K55567017-001-12-3	HKQYGTCOTHHOMP-UHFFFAOYSA-N	formononetin	5280378.0	ADH1C|SLC5A2	trt	NA	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
-BRD-K31170746-001-03-9	QUGDTMONBLMLLD-UHFFFAOYSA-N	ANR-94	11805896.0	ADORA2A	trt	NA	CCOc1nc2c(=N)[nH]cnc2n1CC	InChI=1S/C9H13N5O/c1-3-14-8-6(7(10)11-5-12-8)13-9(14)15-4-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
-BRD-A18992208-003-02-7	PHOGQKDIVUJGMJ-UHFFFAOYSA-N	lercanidipine	65866.0	CACNA2D1|CACNG1	trt	NA	COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,32-33H,20-21,23H2,1-6H3
-BRD-K80970344-201-10-9	VSWDORGPIHIGNW-UHFFFAOYSA-N	pyrrolidine-dithiocarbamate	65351.0	HSD11B1|RELA	trt	NA	S=C(S)N1CCCC1	InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)
-BRD-A69636825-003-04-7	HSUGRBWQSSZJOP-UHFFFAOYSA-N	diltiazem	3076.0	CACNA1C|CACNA1S|CACNA2D1|CACNG1|HTR3A|KCNA5	trt	NA	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
-BRD-K87782578-001-03-9	KXBDTLQSDKGAEB-UHFFFAOYSA-N	AVL-292	59174488.0	BTK|YES1	trt	NA	C=CC(=O)Nc1cccc(N=c2[nH]c(=Nc3ccc(OCCOC)cc3)[nH]cc2F)c1	InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
-BRD-K98763141-001-30-8	JZFPYUNJRRFVQU-UHFFFAOYSA-N	niflumic-acid	4488.0	ANO1|CLCN1|CLCNKA|CLCNKB|KCNQ1|PLA2G1B|PLA2G4A|PTGS1|PTGS2|UGT1A9	trt	NA	O=C(O)c1ccc[nH]c1=Nc1cccc(C(F)(F)F)c1	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
-BRD-K19975102-001-02-0	LNFZRMDSZJCZTG-UHFFFAOYSA-N	GNF-5837	59397065.0	NTRK1|NTRK2|NTRK3	trt	NA	Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)=NC(=O)C=2Cc1ccc[nH]1	InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-11,13-14,33-34H,12H2,1H3,(H2,35,37,39)
-NA	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	DMSO	679.0	NA	control	negcon	C[S+](C)[O-]	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
+BRD-K60476892-001-17-9	OQQVFCKUDYMWGV-UHFFFAOYSA-N	YC-1	5712	GUCY1A2|GUCY1A3|GUCY1B3|HIF1A	trt	NA	OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
+BRD-K80666802-003-02-9	QWJOPXDAQCDRRM-UHFFFAOYSA-N	CYM-50358	53358422	S1PR4	trt	NA	Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1	InChI=1S/C20H18Cl2N2O2/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9H,10,23H2,1-2H3,(H,24,25)
+BRD-K51662849-001-05-4	NITYDPDXAAFEIT-UHFFFAOYSA-N	ilomastat	132519	ACAN|ADAM28|MMP1|MMP12|MMP13|MMP14|MMP2|MMP3|MMP8|MMP9	trt	NA	CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
+BRD-K33882852-003-04-9	ALBKMJDFBZVHAK-UHFFFAOYSA-N	ZK-93423	121926	GABRA1|GABRA2|GABRA3|GABRA5|GABRB2|GABRG2	control	poscon_diverse	CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
+BRD-K86930074-001-06-9	XXJWYDDUDKYVKI-UHFFFAOYSA-N	cediranib	9933475	CSF1R|FLT1|FLT3|FLT4|KDR|KIT|PDGFRA|PDGFRB	trt	NA	COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
+BRD-K12502280-001-16-9	JOOXLOJCABQBSG-UHFFFAOYSA-N	TG-101348	16722836	BRD4|JAK1|JAK2|JAK3|TYK2	control	poscon_cp	Cc1c[nH]c(=Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1	InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
+BRD-K72726508-001-02-1	KAJXOWFGKYKMMZ-UHFFFAOYSA-N	arcyriaflavin-a	5327723	CCND1|CDK4	trt	NA	O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21	InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
+BRD-K77060810-001-01-5	NEMHKCNXXRQYRF-UHFFFAOYSA-N	AZD1283	23649325	P2RY12	trt	NA	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C	InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
+BRD-K22134346-001-21-5	RYMZZMVNJRMUDD-UHFFFAOYSA-N	simvastatin	54454	HMGCR|ITGB2	trt	NA	CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
+BRD-K16761703-001-03-8	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	sotrastaurin	10296883	PRKCA|PRKCB|PRKCD|PRKCE|PRKCH|PRKCQ	trt	NA	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
+BRD-K61688984-001-06-9	BLVQHYHDYFTPDV-UHFFFAOYSA-N	RGFP966	56650312	HDAC3	control	poscon_cp	Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1	InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)
+BRD-K06674495-334-04-0	MQQNFDZXWVTQEH-UHFFFAOYSA-N	nafamostat	4413	ASIC1|ASIC2|ASIC3|C1R|PRSS1|TPSAB1|TRPM7	trt	NA	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
+BRD-A36217750-001-16-3	AUMHDRMJJNZTPB-UHFFFAOYSA-N	sulfinpyrazone	5342	ABCC1|ABCC2|FPR1|SLC22A12	trt	NA	O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2
+BRD-K78692225-001-24-5	VHOGYURTWQBHIL-UHFFFAOYSA-N	leflunomide	3899	AHR|DHODH|PTK2B	trt	NA	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
+BRD-K69122748-001-10-1	TYNLGDBUJLVSMA-UHFFFAOYSA-N	diacerein	26248	IL1B	trt	NA	CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O	InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
+BRD-K16803204-001-02-9	RIJLVEAXPNLDTC-UHFFFAOYSA-N	filgotinib	49831257	JAK1|JAK2|JAK3|TYK2	control	poscon_cp	O=C(N=c1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2[nH]1)C1CC1	InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
+BRD-A00827783-001-24-6	KSCFJBIXMNOVSH-UHFFFAOYSA-N	dyphylline	3182	ADORA1|ADORA2A|PDE3A|PDE4A|PDE4B|PDE4C|PDE4D|PDE7A|PDE7B	trt	NA	Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
+BRD-K27539181-001-09-9	AGNWVEJTZJIJIM-UHFFFAOYSA-N	ML-193	1261822	GPR55	trt	NA	Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N=c4o[nH]c(C)c4C)cc3)c2c1	InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,32H,1-4H3,(H,30,34)
+BRD-A23124853-001-01-4	IIXWYSCJSQVBQM-UHFFFAOYSA-N	PF-06463922	78162481	ALK|FES|ROS1	trt	NA	CC1Oc2cc(c[nH]c2=N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
+BRD-K37385792-003-02-1	IKENVDNFQMCRTR-UHFFFAOYSA-N	conivaptan	151171	AVPR1A|AVPR2	trt	NA	Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
+BRD-A89164055-001-04-9	LXANPKRCLVQAOG-UHFFFAOYSA-N	sorbinil	5252	AKR1B1	trt	NA	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1	InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)
+BRD-K20897876-001-10-0	JDVVGAQPNNXQDW-UHFFFAOYSA-N	castanospermine	54445	GAA|GBA	trt	NA	OC1CN2CCC(O)C2C(O)C1O	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
+BRD-K50498985-001-03-3	SZBGQDXLNMELTB-UHFFFAOYSA-N	taladegib	49848070	DHH|IHH|SMO	trt	NA	CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
+BRD-K11796549-001-06-9	UQNAFPHGVPVTAL-UHFFFAOYSA-N	NBQX	3272524	GRIA1|GRIA2|GRIA3|GRIA4|GRIK1|GRIN1|GRIN2A|GRIN2B	trt	NA	NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
+BRD-K01825589-310-02-9	VCKUSRYTPJJLNI-UHFFFAOYSA-N	terazosin	5401	ADRA1A|ADRA1B|ADRA1D|KCNH2|KCNH6|KCNH7	trt	NA	COc1cc2[nH]c(N3CCN(C(=O)C4CCCO4)CC3)nc(=N)c2cc1OC	InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
+BRD-K16472653-001-03-9	MENNDDDTIIZDDN-UHFFFAOYSA-N	SirReal-2	1096292	SIRT2	trt	NA	Cc1cc(C)nc(SCC(=O)N=c2[nH]cc(Cc3cccc4ccccc34)s2)n1	InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
+BRD-A72767275-003-01-6	WJBLNOPPDWQMCH-UHFFFAOYSA-N	nalmefene	4422	OPRD1|OPRK1|OPRM1	trt	NA	C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5	InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
+BRD-A82396632-008-28-2	BYBLEWFAAKGYCD-UHFFFAOYSA-N	miconazole	4189	KCNH2|KCNH6|KCNH7|KCNMA1|KCNMB1|KCNMB2|KCNMB3|KCNMB4|KCNN1|KCNN2|KCNN3|KCNN4|NOS2|NOS3|TRPM2|TRPV5	trt	NA	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
+BRD-K91543828-001-02-0	FPVKHBSQESCIEP-UHFFFAOYSA-N	pentostatin	439693	ADA	trt	NA	OCC1OC(n2cnc3c2N=CNCC3O)CC1O	InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)
+BRD-A22713669-001-03-5	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
+BRD-A22713669-001-03-5	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339	PTPN1|PTPN11|PTPN2	trt	NA	CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
+BRD-K56810756-003-07-7	RIKMMFOAQPJVMX-UHFFFAOYSA-N	fomepizole	3406	ADH1A|ADH1B|ADH1C|AKR1A1|CAT	trt	NA	Cc1cn[nH]c1	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
+BRD-A83029242-001-08-7	DTGLZDAWLRGWQN-UHFFFAOYSA-N	prasugrel	6918456	P2RY12	trt	NA	CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
+BRD-K99616396-316-05-3	RAHBGWKEPAQNFF-UHFFFAOYSA-N	motesanib	11667893	FLT1|FLT4|KDR|KIT	trt	NA	CC1(C)CNc2cc(NC(=O)c3ccc[nH]c3=NCc3ccncc3)ccc21	InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
+BRD-K47557313-001-03-9	IHLVSLOZUHKNMQ-UHFFFAOYSA-N	LY2109761	11655119	TGFBR1|TGFBR2	trt	NA	c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1	InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
+BRD-A64173453-015-03-1	JDKKNQACNITFEA-UHFFFAOYSA-N	octreotide	383414	SSTR1|SSTR2|SSTR3|SSTR5	trt	NA	CC(=O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)NC(CO)C(C)O)NC1O	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28,34,36-42,49,52,58,60-61,69H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,59,64)
+BRD-K44432556-001-02-2	QNRODODTMXCRKU-UHFFFAOYSA-N	ML-228	46742353	HIF1A	trt	NA	c1ccc(-c2ccc(CN=c3[nH]c(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1	InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)
+BRD-A84687895-001-03-2	KJWGEXJCWCYEMI-UHFFFAOYSA-N	nilvadipine	4494	CACNA1C|CACNA1D|CACNA1S|CACNA2D1|CACNA2D3|CACNB2	trt	NA	COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,15-16H,1-4H3
+BRD-K36927236-001-30-0	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	glyburide	3488	ABCA1|ABCB11|ABCC8|ABCC9|CFTR|CPT1A|KCNJ1|KCNJ11|KCNJ5|KCNJ8|SLCO2B1	trt	NA	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
+BRD-K19227686-001-18-6	KJFMBFZCATUALV-UHFFFAOYSA-N	phenolphthalein	4764	UGT1A9	trt	NA	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
+BRD-K16542329-001-13-5	REZGGXNDEMKIQB-UHFFFAOYSA-N	zaprinast	5722	GPR35|PDE1A|PDE4D|PDE5A|PDE9A	trt	NA	CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
+BRD-A86665761-001-01-1	TZDUHAJSIBHXDL-UHFFFAOYSA-N	gabapentin-enacarbil	9883933	CACNA1A|CACNA1B|CACNA1C|CACNA1D|CACNA1E|CACNA1F|CACNA1G|CACNA1H|CACNA1I|CACNA1S|CACNA2D1|CACNA2D2|CACNA2D3|CACNA2D4|CACNB1|CACNB2|CACNB3|CACNB4|CACNG1|CACNG2|CACNG3|CACNG4|CACNG5|CACNG6|CACNG7|CACNG8	trt	NA	CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C	InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
+BRD-K57708067-001-02-9	NLSSUSRERAMBTA-UHFFFAOYSA-N	TFC-007	16040067	HPGDS	trt	NA	O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1	InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
+BRD-A48180038-003-24-3	HWHLPVGTWGOCJO-UHFFFAOYSA-N	trihexyphenidyl	5572	CHRM1|CHRM2|CHRM3|CHRM4|CHRM5	trt	NA	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
+BRD-K36574127-001-04-9	NYNZQNWKBKUAII-UHFFFAOYSA-N	LOXO-101	46188928	NTRK1|NTRK2|NTRK3	trt	NA	O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCC(O)C1	InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
+BRD-A01078468-001-14-8	PBBGSZCBWVPOOL-UHFFFAOYSA-N	hexestrol	3606	AKR1C1|ESR1|ESR2	trt	NA	CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
+BRD-K67915505-001-01-2	WSMQUUGTQYPVPD-UHFFFAOYSA-N	NVP-HSP990	46216556	HSP90AA1|HSP90AB1	trt	NA	COc1cccc(-c2cc(F)ccc2C2Cc3[nH]c(=N)nc(C)c3C(=O)N2)n1	InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)
+BRD-K14681867-001-01-6	NHXLMOGPVYXJNR-UHFFFAOYSA-N	somatostatin	101826531	OPRD1|OPRM1|SSTR1|SSTR2|SSTR3|SSTR4|SSTR5	trt	NA	CC(N)C(=O)NCC(=O)NC1CSSCC(C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC1=O	InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
+BRD-K61845293-300-03-9	UXUQIRNFBFRPAC-UHFFFAOYSA-N	DDR1-IN-1	72836888	DDR1|DDR2	trt	NA	CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5[nH]c(O)cc5c4)c3)cc2C(F)(F)F)CC1	InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-17,35,38H,3,10-13,18H2,1-2H3,(H,34,39)
+BRD-K01825660-322-01-9	SNICXCGAKADSCV-UHFFFAOYSA-N	nicotine	942	CHAT|CHRNA10|CHRNA2|CHRNA3|CHRNA4|CHRNA5|CHRNA6|CHRNA7|CHRNA9|CHRNB2|CHRNB3|CHRNB4|CYP19A1|TBXAS1|TRPA1	trt	NA	CN1CCCC1c1cccnc1	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
+BRD-K06426971-001-04-9	CANBMWXJDLUDFF-UHFFFAOYSA-N	ryuvidine	481747	CDK2|CDK4	trt	NA	Cc1ccc(N=C2CC(=O)c3sc(C)nc3C2=O)cc1	InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3
+BRD-K48830578-001-01-9	ICDMLAQPOAVWNH-UHFFFAOYSA-N	OMDM-2	6604915	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)Cc1ccc(O)cc1	InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)28-25(23-29)22-24-18-20-26(30)21-19-24/h9-10,18-21,25,29-30H,2-8,11-17,22-23H2,1H3,(H,28,31)
+BRD-K53061490-003-13-9	SHZKQBHERIJWAO-UHFFFAOYSA-N	ozagrel	5282440	TBXAS1	trt	NA	O=C(O)C=Cc1ccc(Cn2ccnc2)cc1	InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)
+BRD-A10739734-003-09-8	RATZLMXRALDSJW-UHFFFAOYSA-N	efaroxan	72016	ADORA2A	trt	NA	CCC1(C2=NCCN2)Cc2ccccc2O1	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)
+BRD-K64034691-001-01-9	WDENQIQQYWYTPO-UHFFFAOYSA-N	acalabrutinib	71226662	BTK	trt	NA	CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)N=c3cccc[nH]3)cc2)c2c(=N)[nH]ccn12	InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)
+BRD-K20093108-001-02-3	NXNKJLOEGWSJGI-UHFFFAOYSA-N	BMS-587101	11635371	ITGAL|ITGB2	trt	NA	CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1cc(C(=O)O)cs1)CC2c1ccc(C#N)cc1	InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)
+BRD-A25569250-001-03-3	LLIFMNUXGDHTRO-UHFFFAOYSA-N	KI-16425	10367662	LPAR1|LPAR3	trt	NA	Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
+BRD-K12102668-001-25-5	NOIIUHRQUVNIDD-UHFFFAOYSA-N	nialamide	4472	COMT|MAOA|MAOB	trt	NA	O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1	InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
+BRD-A58048407-001-20-4	SVMHYHIZWOJKDL-UHFFFAOYSA-N	nimodipine	4497	AHR|CACNA1C|CACNA1D|CACNA1F|CACNA1S|CACNB1|CACNB2|CACNB3|CACNB4|CFTR|NR3C2	trt	NA	COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,18-19H,9-10H2,1-5H3
+BRD-K70358946-001-14-0	CEUORZQYGODEFX-UHFFFAOYSA-N	aripiprazole	60795	ADRA1A|ADRA1B|ADRA2A|ADRA2B|ADRA2C|CHRM1|CHRM2|CHRM3|CHRM4|CHRM5|DRD1|DRD2|DRD3|DRD4|DRD5|HRH1|HTR1A|HTR1B|HTR1D|HTR1E|HTR2A|HTR2C|HTR3A|HTR6|HTR7	trt	NA	O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
+BRD-K77087341-001-02-4	UPWGQKDVAURUGE-UHFFFAOYSA-N	2-Oleoylglycerol	5319879	GPR119	trt	NA	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3
+BRD-K18289362-001-03-9	ZESFDAKNYJQYKO-UHFFFAOYSA-N	PF-915275	23725123	HSD11B1	trt	NA	N#Cc1ccc(-c2ccc(S(=O)(=O)N=c3cccc(N)[nH]3)cc2)cc1	InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)
+BRD-K55567017-001-12-3	HKQYGTCOTHHOMP-UHFFFAOYSA-N	formononetin	5280378	ADH1C|SLC5A2	trt	NA	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
+BRD-K31170746-001-03-9	QUGDTMONBLMLLD-UHFFFAOYSA-N	ANR-94	11805896	ADORA2A	trt	NA	CCOc1nc2c(=N)[nH]cnc2n1CC	InChI=1S/C9H13N5O/c1-3-14-8-6(7(10)11-5-12-8)13-9(14)15-4-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
+BRD-A18992208-003-02-7	PHOGQKDIVUJGMJ-UHFFFAOYSA-N	lercanidipine	65866	CACNA2D1|CACNG1	trt	NA	COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1	InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,32-33H,20-21,23H2,1-6H3
+BRD-K80970344-201-10-9	VSWDORGPIHIGNW-UHFFFAOYSA-N	pyrrolidine-dithiocarbamate	65351	HSD11B1|RELA	trt	NA	S=C(S)N1CCCC1	InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)
+BRD-A69636825-003-04-7	HSUGRBWQSSZJOP-UHFFFAOYSA-N	diltiazem	3076	CACNA1C|CACNA1S|CACNA2D1|CACNG1|HTR3A|KCNA5	trt	NA	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
+BRD-K87782578-001-03-9	KXBDTLQSDKGAEB-UHFFFAOYSA-N	AVL-292	59174488	BTK|YES1	trt	NA	C=CC(=O)Nc1cccc(N=c2[nH]c(=Nc3ccc(OCCOC)cc3)[nH]cc2F)c1	InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
+BRD-K98763141-001-30-8	JZFPYUNJRRFVQU-UHFFFAOYSA-N	niflumic-acid	4488	ANO1|CLCN1|CLCNKA|CLCNKB|KCNQ1|PLA2G1B|PLA2G4A|PTGS1|PTGS2|UGT1A9	trt	NA	O=C(O)c1ccc[nH]c1=Nc1cccc(C(F)(F)F)c1	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
+BRD-K19975102-001-02-0	LNFZRMDSZJCZTG-UHFFFAOYSA-N	GNF-5837	59397065	NTRK1|NTRK2|NTRK3	trt	NA	Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)=NC(=O)C=2Cc1ccc[nH]1	InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-11,13-14,33-34H,12H2,1H3,(H2,35,37,39)
+NA	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	DMSO	679	NA	control	negcon	C[S+](C)[O-]	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3