smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]	ZINC000100310771	520008259	/nfs/dbraw/zinc/00/82/59/520008259.db2.gz	GLTCJAJTWUOWFS-UHFFFAOYSA-N	-1	0	412.589	4.167	10	30		HIEERM
N#Cc1ccc2c(c1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)[O-]	ZINC000725240891	559067882	/nfs/dbraw/zinc/06/78/82/559067882.db2.gz	KIFUSGANBUFDQZ-DEOSSOPVSA-N	-1	0	424.456	4.491	10	30		HIEERM
CN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000033293675	523678258	/nfs/dbraw/zinc/67/82/58/523678258.db2.gz	ZJQNYLWRUNRCGB-ZYVCTYRMSA-N	-1	0	417.284	4.381	10	30		HIEERM
CS(C)=NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000005353412	557646456	/nfs/dbraw/zinc/64/64/56/557646456.db2.gz	DMZHIVZSZGMFJW-GIJQJNRQSA-N	-1	0	405.328	4.200	10	30		HIEERM
N#C[C@]1(C(=O)[O-])CC12CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	ZINC000725240414	559056153	/nfs/dbraw/zinc/05/61/53/559056153.db2.gz	DGAALXFPTIPMMY-DEOSSOPVSA-N	-1	0	402.450	4.016	10	30		HIEERM
CC(C)(C)N=C(NC#N)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1	ZINC000011726169	557018355	/nfs/dbraw/zinc/01/83/55/557018355.db2.gz	XUTLOCQNGLJNSA-RGVLZGJSSA-N	-1	0	405.502	4.214	10	30	investigational	HIEERM
N#Cc1ccc2c(c1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)[O-]	ZINC000725240892	559067935	/nfs/dbraw/zinc/06/79/35/559067935.db2.gz	KIFUSGANBUFDQZ-XMMPIXPASA-N	-1	0	424.456	4.491	10	30		HIEERM
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(F)cc1	ZINC000027496976	520899635	/nfs/dbraw/zinc/89/96/35/520899635.db2.gz	BVWWMGZXXNOPMW-QJOMJCCJSA-N	-1	0	424.417	4.048	10	30		HIEERM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2I)c1[O-]	ZINC000100456769	559135464	/nfs/dbraw/zinc/13/54/64/559135464.db2.gz	CEVOASDZTDKNQV-FRKPEAEDSA-N	-1	0	402.575	4.309	10	30		HIEERM
CC(C)(C)OC(=O)NCCO/N=C(\CCCC(=O)[O-])c1ccc(C(F)(F)F)cc1	ZINC000044136081	518832274	/nfs/dbraw/zinc/83/22/74/518832274.db2.gz	JACBIZCIQLDEBU-BUVRLJJBSA-N	-1	0	418.412	4.206	10	30	in-vitro	HIEERM
C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000033395027	519015169	/nfs/dbraw/zinc/01/51/69/519015169.db2.gz	BTYMICVOIFACAE-WJDWOHSUSA-N	-1	0	412.829	4.420	10	30		HIEERM
O=C([O-])COc1ccccc1/C=C1\S/C(=N\c2cc(Cl)ccc2Cl)NC1=O	ZINC000033415230	527620523	/nfs/dbraw/zinc/62/05/23/527620523.db2.gz	ONFUZDNUTGFHON-CHHVJCJISA-N	-1	0	423.277	4.348	10	30		HIEERM
C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC	ZINC000033457391	519012485	/nfs/dbraw/zinc/01/24/85/519012485.db2.gz	MYTATTBVWSCSHU-ZROIWOOFSA-N	-1	0	419.264	4.028	10	30		HIEERM
CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(CC)C2=O)ccc1O	ZINC000100941209	520631909	/nfs/dbraw/zinc/63/19/09/520631909.db2.gz	CGXCOSDBVRWPMC-CXSMVCKMSA-N	-1	0	412.467	4.113	10	30		HIEERM
CCOc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O	ZINC000299848298	568877011	/nfs/dbraw/zinc/87/70/11/568877011.db2.gz	KOCVKGYKBLJEPK-UHFFFAOYSA-N	-1	0	405.483	4.399	10	30		HIEERM
CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])n1c2ccccc2sc1=S	ZINC000005736695	557671780	/nfs/dbraw/zinc/67/17/80/557671780.db2.gz	KPSWMHTVVARPIQ-CYVLTUHYSA-N	-1	0	402.457	4.177	10	30		HIEERM
CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)c(C#N)c1C	ZINC000020072948	568587601	/nfs/dbraw/zinc/58/76/01/568587601.db2.gz	AACSVICFGSAENX-WOJGMQOQSA-N	-1	0	422.510	4.440	10	30		HIEERM
C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC	ZINC000102630800	519013256	/nfs/dbraw/zinc/01/32/56/519013256.db2.gz	JYEKZAHDGZALEZ-PIJRJAKLSA-N	-1	0	424.478	4.192	10	30		HIEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(Cl)cc2Cl)cc1	ZINC000033306885	518478106	/nfs/dbraw/zinc/47/81/06/518478106.db2.gz	DYRABPIQBHGTAD-OQFOIZHKSA-N	-1	0	413.282	4.310	10	30		HIEERM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)C1=O	ZINC000001406547	518839816	/nfs/dbraw/zinc/83/98/16/518839816.db2.gz	VFBOSKAMQYEQDM-PXLXIMEGSA-N	-1	0	412.445	4.067	10	30		HIEERM
CCCCOC(=O)C(C)=N[N-]c1nc(SC)nc2sc3c(c21)CC(C)(C)OC3	ZINC000026802995	520700886	/nfs/dbraw/zinc/70/08/86/520700886.db2.gz	AGQGXIUOYWERFD-SSDVNMTOSA-N	-1	0	422.576	4.396	10	30		HIEERM
Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1N=Nc1cccc(C)c1C	ZINC000009434616	520898799	/nfs/dbraw/zinc/89/87/99/520898799.db2.gz	PAUPBTAOCBBAFQ-LYBHJNIJSA-N	-1	0	405.483	4.323	10	30		HIEERM
N#C[C@@]1(C(=O)[O-])CC12CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	ZINC000725240415	559056264	/nfs/dbraw/zinc/05/62/64/559056264.db2.gz	DGAALXFPTIPMMY-XMMPIXPASA-N	-1	0	402.450	4.016	10	30		HIEERM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	ZINC000033395296	518322041	/nfs/dbraw/zinc/32/20/41/518322041.db2.gz	WEVVZCUROMOUAH-UYRXBGFRSA-N	-1	0	418.449	4.221	10	30		HIEERM
Cc1ccc(COc2ccc(/C=N/Nc3nc(=O)c(C(C)(C)C)n[n-]3)cc2)c(C)c1	ZINC000027525562	524629574	/nfs/dbraw/zinc/62/95/74/524629574.db2.gz	XGJPBKALMIYURZ-ZMOGYAJESA-N	-1	0	405.502	4.104	10	30		HIEERM