smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1nc2nc(-c3cccc(F)c3Br)[nH]c2c([O-])[nH]1	ZINC000166557792	226162789	/nfs/dbraw/zinc/16/27/89/226162789.db2.gz	NOQVYSTUGOFCOF-UHFFFAOYSA-N	-1	2	325.097	1.508	10	0		EDAELM
CCc1[nH+]c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cn2c1C	ZINC000071540661	203100442	/nfs/dbraw/zinc/10/04/42/203100442.db2.gz	OYRDETYODJZODO-LBPRGKRZSA-N	-1	2	333.344	1.253	10	0		EDAELM
COc1ccc(Br)cc1C[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000113292113	204439027	/nfs/dbraw/zinc/43/90/27/204439027.db2.gz	ZVDYFKHHLMGYCC-UHFFFAOYSA-N	-1	2	332.150	1.429	10	0		EDAELM
Cc1[nH]nc(C(=O)[O-])c1S(=O)(=O)Nc1nc2c(s1)CCC2	ZINC000071030419	202339517	/nfs/dbraw/zinc/33/95/17/202339517.db2.gz	RMBWFFHKIWFMFV-UHFFFAOYSA-N	-1	2	328.375	1.162	10	0		EDAELM
CN(C)c1ncccc1NS(=O)(=O)c1csc(C(=O)[O-])c1	ZINC000113250476	207248001	/nfs/dbraw/zinc/24/80/01/207248001.db2.gz	QOIJRKPQWVDVSP-UHFFFAOYSA-N	-1	2	327.387	1.708	10	0		EDAELM
C[C@@H]1CN(C(=O)c2cc(N)cc(Br)c2)C[C@@H]1C(=O)[O-]	ZINC000147776033	201389132	/nfs/dbraw/zinc/38/91/32/201389132.db2.gz	ZYUCHIIKBRALLV-HQJQHLMTSA-N	-1	2	327.178	1.824	10	0		EDAELM
CCOC(=O)c1c(C)c(C)sc1NS(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000049046636	204365282	/nfs/dbraw/zinc/36/52/82/204365282.db2.gz	MDZBGVJADUTKPQ-MRVPVSSYSA-N	-1	2	335.403	1.756	10	0		EDAELM
O=C([O-])c1ccc2c(c1)[nH]c(=S)n(CCCN1CCOCC1)c2=O	ZINC000070460447	203078510	/nfs/dbraw/zinc/07/85/10/203078510.db2.gz	ALOLQYCRGSNRJG-UHFFFAOYSA-N	-1	2	349.412	1.106	10	0		EDAELM
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)s1	ZINC000040739045	213380799	/nfs/dbraw/zinc/38/07/99/213380799.db2.gz	NUOOAGJNQLURDZ-UHFFFAOYSA-N	-1	2	327.383	1.782	10	0		EDAELM
Cn1cnc(S(=O)(=O)Nc2nc(CCCC(=O)[O-])cs2)c1	ZINC000160003612	225319158	/nfs/dbraw/zinc/31/91/58/225319158.db2.gz	JUBHNPHGGJRFEH-UHFFFAOYSA-N	-1	2	330.391	1.085	10	0		EDAELM
O=C([O-])c1csc(S(=O)(=O)Nc2ccc(CCO)cc2)c1	ZINC000040739039	213380317	/nfs/dbraw/zinc/38/03/17/213380317.db2.gz	IRAXCRMJUAIUCZ-UHFFFAOYSA-N	-1	2	327.383	1.782	10	0		EDAELM
C[C@@H]1[C@H](C(=O)[O-])CCCN1C(=O)C1=NN(c2ccccc2)CC1=O	ZINC000263373498	139338585	/nfs/dbraw/zinc/33/85/85/139338585.db2.gz	WBJGKFNPACFIHW-DGCLKSJQSA-N	-1	2	329.356	1.903	10	0		EDAELM
CCn1cnnc1C1CC[NH+]([C@@H](C)C(=O)Nc2cc(C)no2)CC1	ZINC000105928705	441317076	/nfs/dbraw/zinc/31/70/76/441317076.db2.gz	QLASTSHUJWOCMI-LBPRGKRZSA-N	-1	2	332.408	1.801	10	0		EDAELM
CC(=O)c1csc(NS(=O)(=O)c2csc(C(=O)[O-])c2)n1	ZINC000070938305	202337333	/nfs/dbraw/zinc/33/73/33/202337333.db2.gz	QTPGMRRXVMEGIH-UHFFFAOYSA-N	-1	2	332.384	1.906	10	0		EDAELM
CCc1cccnc1-c1nc([O-])c(I)c(=O)[nH]1	ZINC000157327806	206128861	/nfs/dbraw/zinc/12/88/61/206128861.db2.gz	LVAYQUFBDWUDTJ-UHFFFAOYSA-N	-1	2	343.124	1.705	10	0		EDAELM
O=C([O-])CCc1cc2n(n1)CC[N@H+](Cc1ccccc1C(=O)[O-])C2	ZINC000072152644	216041338	/nfs/dbraw/zinc/04/13/38/216041338.db2.gz	CKDOFYMNPGYTDH-UHFFFAOYSA-N	-1	2	329.356	1.614	10	0		EDAELM
O=C([O-])CCc1cc2n(n1)CC[N@@H+](Cc1ccccc1C(=O)[O-])C2	ZINC000072152644	216041340	/nfs/dbraw/zinc/04/13/40/216041340.db2.gz	CKDOFYMNPGYTDH-UHFFFAOYSA-N	-1	2	329.356	1.614	10	0		EDAELM
O=c1nc2nc(-c3c(F)cc(Br)cc3F)[nH]c2c([O-])[nH]1	ZINC000166545779	226162165	/nfs/dbraw/zinc/16/21/65/226162165.db2.gz	WLRAQBTWIYVUQF-UHFFFAOYSA-N	-1	2	343.087	1.647	10	0		EDAELM
O=C([O-])c1ccc2c(c1)C(=O)N(C1=NN(c3ccccc3)C(=O)C1)C2=O	ZINC000021024624	212200313	/nfs/dbraw/zinc/20/03/13/212200313.db2.gz	HAUNAZXIAVJORS-UHFFFAOYSA-N	-1	2	349.302	1.731	10	0		EDAELM
O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(=O)n(-c3ccccc3)[nH]1)C2=O	ZINC000021024624	212200317	/nfs/dbraw/zinc/20/03/17/212200317.db2.gz	HAUNAZXIAVJORS-UHFFFAOYSA-N	-1	2	349.302	1.731	10	0		EDAELM
COc1cc(C(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)cc(OC)c1O	ZINC000133646820	442428010	/nfs/dbraw/zinc/42/80/10/442428010.db2.gz	XHFRUVWHTDDKAE-CYBMUJFWSA-N	-1	2	331.372	1.911	10	0		EDAELM
C[N@H+]1CCO[C@@H](CNS(=O)(=O)Cc2cc(Cl)ccc2F)C1	ZINC000123824469	138321577	/nfs/dbraw/zinc/32/15/77/138321577.db2.gz	WZXPTPLDJSFJCF-LBPRGKRZSA-N	-1	2	336.816	1.229	10	0		EDAELM
O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2nncs2)c(F)c1	ZINC000162271503	534480304	/nfs/dbraw/zinc/48/03/04/534480304.db2.gz	ABWBVOZXWMFEJJ-DUXPYHPUSA-N	-1	2	329.334	1.576	10	0		EDAELM
O=C([O-])c1cc(S(=O)(=O)Nc2cccnc2)c(Br)o1	ZINC000055312953	214306271	/nfs/dbraw/zinc/30/62/71/214306271.db2.gz	DKNPVHGLPKOHAE-UHFFFAOYSA-N	-1	2	347.146	1.936	10	0		EDAELM
COc1ccc(Br)c(-c2nc3nc(=O)[nH]c([O-])c3[nH]2)c1	ZINC000166565324	533256399	/nfs/dbraw/zinc/25/63/99/533256399.db2.gz	WZOOCHOJHCCXIM-UHFFFAOYSA-N	-1	2	337.133	1.378	10	0		EDAELM
Cc1ccc(N2CCC[N@H+]([C@H](C)c3nc(C)cc(=O)[nH]3)CC2)nn1	ZINC000248759045	139174555	/nfs/dbraw/zinc/17/45/55/139174555.db2.gz	QHEUTZFLWXRRSV-CQSZACIVSA-N	-1	2	328.420	1.862	10	0		EDAELM
Cn1cc(S(=O)(=O)Nc2nc(CCCC(=O)[O-])cs2)cn1	ZINC000160003741	225318940	/nfs/dbraw/zinc/31/89/40/225318940.db2.gz	BMOPVUNRVCYAQZ-UHFFFAOYSA-N	-1	2	330.391	1.085	10	0		EDAELM
O=C([O-])CCn1cc(S(=O)(=O)Nc2ccnc(Cl)c2)cn1	ZINC000149059577	201389372	/nfs/dbraw/zinc/38/93/72/201389372.db2.gz	GUROCKBEKDTTQM-UHFFFAOYSA-N	-1	2	330.753	1.207	10	0		EDAELM
CNc1cc(N2CCC[C@@H]2CNC(=O)c2ccc(C)cc2O)[nH+]cn1	ZINC000174743477	207053085	/nfs/dbraw/zinc/05/30/85/207053085.db2.gz	YJPZHXDLKXUBNX-CYBMUJFWSA-N	-1	2	341.415	1.931	10	0		EDAELM
Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)[O-])c(Br)c1	ZINC000161771294	201389016	/nfs/dbraw/zinc/38/90/16/201389016.db2.gz	FCUCDRIAFBPHTF-LBPRGKRZSA-N	-1	2	341.205	1.533	10	0		EDAELM
O=C([O-])c1ccc(Br)cc1NS(=O)(=O)c1cn[nH]c1	ZINC000037744932	202357978	/nfs/dbraw/zinc/35/79/78/202357978.db2.gz	KSMCEOPYRCHMIO-UHFFFAOYSA-N	-1	2	346.162	1.671	10	0		EDAELM
Cn1nccc1NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F	ZINC000044593625	204303792	/nfs/dbraw/zinc/30/37/92/204303792.db2.gz	OOAAGIOEJAHRKY-UHFFFAOYSA-N	-1	2	333.728	1.712	10	0		EDAELM
COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1O	ZINC000035038010	213005160	/nfs/dbraw/zinc/00/51/60/213005160.db2.gz	IMBCKIBJOCZSBA-UHFFFAOYSA-N	-1	2	329.355	1.961	10	0		EDAELM
CNc1cc(N2CCC[C@H]2CNC(=O)c2ccc(C)cc2O)[nH+]cn1	ZINC000174743467	207053391	/nfs/dbraw/zinc/05/33/91/207053391.db2.gz	YJPZHXDLKXUBNX-ZDUSSCGKSA-N	-1	2	341.415	1.931	10	0		EDAELM
Cc1nc(S(=O)(=O)Nc2nc(CCCC(=O)[O-])cs2)c[nH]1	ZINC000160000741	225317078	/nfs/dbraw/zinc/31/70/78/225317078.db2.gz	VHCDJGXYCAZGQZ-UHFFFAOYSA-N	-1	2	330.391	1.383	10	0		EDAELM
O=P([O-])(O)C(C[n+]1cccc(-c2ccccc2)c1)[P@](=O)([O-])O	ZINC000034659189	441600311	/nfs/dbraw/zinc/60/03/11/441600311.db2.gz	YNIQAMZEPVIPDG-UHFFFAOYSA-O	-1	2	344.220	1.323	10	0		EDAELM
O=P([O-])(O)C(C[n+]1cccc(-c2ccccc2)c1)[P@@](=O)([O-])O	ZINC000034659189	441600321	/nfs/dbraw/zinc/60/03/21/441600321.db2.gz	YNIQAMZEPVIPDG-UHFFFAOYSA-O	-1	2	344.220	1.323	10	0		EDAELM
CC(C)(C)c1csc(NS(=O)(=O)c2n[nH]cc2C(=O)[O-])n1	ZINC000049499015	214013125	/nfs/dbraw/zinc/01/31/25/214013125.db2.gz	PCNASJZJBLEXMP-UHFFFAOYSA-N	-1	2	330.391	1.663	10	0		EDAELM