smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=N/[O-])cc(I)c1OCC(N)=O	ZINC000006180858	533482755	/nfs/dbraw/zinc/48/27/55/533482755.db2.gz	DOZYWBBINZEKKU-YIXHJXPBSA-N	-1	3	350.112	0.972	40	30		FCEBHM
CCN1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096064123	488488959	/nfs/dbraw/zinc/48/89/59/488488959.db2.gz	LHJYNCSULMKOHU-SJORKVTESA-N	-1	3	356.426	0.721	40	30		FCEBHM
CCN1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107768766	206024065	/nfs/dbraw/zinc/02/40/65/206024065.db2.gz	LHJYNCSULMKOHU-IAGOWNOFSA-N	-1	3	356.426	0.721	40	30		FCEBHM
CCOC(=O)[C@H]1C(=O)C(=O)[N-]C1N=Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000103587022	488502664	/nfs/dbraw/zinc/50/26/64/488502664.db2.gz	ZXJMLVSYQOSYOQ-VIFPVBQESA-N	-1	3	354.706	0.852	40	30		FCEBHM
C[C@H]1CC(=O)C2=C(C1)[C@@H](O)[C@@H](O)[C@@]1(O)C2=C([O-])c2cccc(O)c2[C@@H]1O	ZINC000031158951	560090516	/nfs/dbraw/zinc/09/05/16/560090516.db2.gz	NFQFDMJGZPLWGI-QCIJLERGSA-N	-1	3	360.362	0.000	40	30	biogenic,in-vitro	FCEBHM
C[C@H]1CC(=O)C2=C(C1)[C@H](O)[C@@H](O)[C@@]1(O)C2=C([O-])c2cccc(O)c2[C@@H]1O	ZINC000031158954	560090494	/nfs/dbraw/zinc/09/04/94/560090494.db2.gz	NFQFDMJGZPLWGI-PUEOJAHYSA-N	-1	3	360.362	0.000	40	30	biogenic,in-vitro	FCEBHM
C[C@H]1CC(=O)C2=C(C1)[C@H](O)[C@H](O)[C@@]1(O)C2=C([O-])c2cccc(O)c2[C@@H]1O	ZINC000031158962	560090513	/nfs/dbraw/zinc/09/05/13/560090513.db2.gz	NFQFDMJGZPLWGI-ROCRPXPDSA-N	-1	3	360.362	0.000	40	30	biogenic,in-vitro	FCEBHM
CCOC(=O)[C@@H]1C(=O)C(=O)[N-]C1N=Nc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000100998765	488494480	/nfs/dbraw/zinc/49/44/80/488494480.db2.gz	NHZYZOHCFKYSOV-SECBINFHSA-N	-1	3	354.706	0.852	40	30		FCEBHM
CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc3c(c2)OCCO3)n1	ZINC000020503583	528907057	/nfs/dbraw/zinc/90/70/57/528907057.db2.gz	PFKJDITYVVJCSA-UHFFFAOYSA-N	-1	3	373.369	0.705	40	30		FCEBHM
CCN(CC)S(=O)(=O)c1cccc(N=NC(C(=O)C#N)=C([O-])C#N)c1	ZINC001554503322	1268770147	/nfs/dbraw/zinc/77/01/47/1268770147.db2.gz	BQVOPMVIXQWUQO-UHFFFAOYSA-N	-1	3	361.383	0.670	40	30		FCEBHM
CCOC(=O)[C@H]1C(=O)C(=O)[N-]C1N=Nc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000100998767	209220775	/nfs/dbraw/zinc/22/07/75/209220775.db2.gz	NHZYZOHCFKYSOV-VIFPVBQESA-N	-1	3	354.706	0.852	40	30		FCEBHM
C[C@@H]1CC(=O)[C@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c([O-])cccc1C(=O)[C@]23O	ZINC000036378601	207283095	/nfs/dbraw/zinc/28/30/95/207283095.db2.gz	FXOBIDROVMXPBW-CXDCXUOBSA-N	-1	3	360.362	0.241	40	30	biogenic,in-vitro	FCEBHM
C[C@@H]1CC(=O)[C@@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c([O-])cccc1C(=O)[C@]23O	ZINC000036378599	207282796	/nfs/dbraw/zinc/28/27/96/207282796.db2.gz	FXOBIDROVMXPBW-YZDSJOOFSA-N	-1	3	360.362	0.241	40	30	biogenic,in-vitro	FCEBHM
Cc1nnc(N=NCc2cc(I)ccc2[O-])n1N	ZINC000408723099	490354423	/nfs/dbraw/zinc/35/44/23/490354423.db2.gz	ZIALUNMIYLQNEN-ACAGNQJTSA-N	-1	3	358.143	1.057	40	30		FCEBHM
CCOC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000038330968	1245294405	/nfs/dbraw/zinc/29/44/05/1245294405.db2.gz	GFSIAMLCYWUXII-NBVRZTHBSA-N	-1	3	366.399	0.562	40	30		FCEBHM
O=C1c2c([O-])ccc(O)c2C(=O)C(N2CCN(CCO)CC2)=C1Cl	ZINC000031853142	208020614	/nfs/dbraw/zinc/02/06/14/208020614.db2.gz	XZBVQZSHJKFRNW-UHFFFAOYSA-N	-1	3	352.774	0.537	40	30		FCEBHM
O=C1c2c(O)ccc([O-])c2C(=O)C(N2CCN(CCO)CC2)=C1Cl	ZINC000031853142	208020621	/nfs/dbraw/zinc/02/06/21/208020621.db2.gz	XZBVQZSHJKFRNW-UHFFFAOYSA-N	-1	3	352.774	0.537	40	30		FCEBHM
CCOC([O-])=NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N	ZINC000013990423	487567359	/nfs/dbraw/zinc/56/73/59/487567359.db2.gz	QJJJQMWLXBUBHC-UHFFFAOYSA-N	-1	3	354.369	0.514	40	30		FCEBHM
CCOC(=O)[N-]C(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N	ZINC000013990423	487567364	/nfs/dbraw/zinc/56/73/64/487567364.db2.gz	QJJJQMWLXBUBHC-UHFFFAOYSA-N	-1	3	354.369	0.514	40	30		FCEBHM
C[C@H]1CC(=O)C2=C(C1)[C@@H](O)[C@H](O)[C@@]1(O)C2=C([O-])c2cccc(O)c2[C@@H]1O	ZINC000031158958	560090510	/nfs/dbraw/zinc/09/05/10/560090510.db2.gz	NFQFDMJGZPLWGI-UUYOAMLZSA-N	-1	3	360.362	0.000	40	30	biogenic,in-vitro	FCEBHM
O=C1N=c2ccc(Br)cc2=C1N/N=C/c1ccc(O)cc1[O-]	ZINC000006861873	487499158	/nfs/dbraw/zinc/49/91/58/487499158.db2.gz	IKMJRKRTMOFAFF-REZTVBANSA-N	-1	3	360.167	0.752	40	30		FCEBHM
C[C@H]1CC(=O)[C@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c([O-])cccc1C(=O)[C@]23O	ZINC000036378602	487801653	/nfs/dbraw/zinc/80/16/53/487801653.db2.gz	FXOBIDROVMXPBW-CGHXROHNSA-N	-1	3	360.362	0.241	40	30	biogenic,in-vitro	FCEBHM
C[C@@H]1CC(=O)[C@@H]2[C@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c([O-])cccc1C(=O)[C@]23O	ZINC000253389069	526218330	/nfs/dbraw/zinc/21/83/30/526218330.db2.gz	FXOBIDROVMXPBW-NJMZOHMASA-N	-1	3	360.362	0.241	40	30	biogenic,in-vitro	FCEBHM
CCOC(=O)[C@@H]1C(=O)C(=O)[N-]C1N=Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000016682881	211166769	/nfs/dbraw/zinc/16/67/69/211166769.db2.gz	ZXJMLVSYQOSYOQ-SECBINFHSA-N	-1	3	354.706	0.852	40	30		FCEBHM
C[C@@H]1CC(=O)[C@H]2[C@]3(O)C(=O)c4cccc([O-])c4[C@@H]4O[C@@]43[C@@H](O)C[C@@]2(O)C1	ZINC000253389067	526218600	/nfs/dbraw/zinc/21/86/00/526218600.db2.gz	FXOBIDROVMXPBW-CVTRTPRWSA-N	-1	3	360.362	0.241	40	30	biogenic,in-vitro	FCEBHM
CCOC(=O)C(=O)[N-]c1sc(C(=O)N2CCOCC2)c(C)c1C#N	ZINC000005007105	528548229	/nfs/dbraw/zinc/54/82/29/528548229.db2.gz	OXDQTXYZWZDQBK-UHFFFAOYSA-N	-1	3	351.384	0.902	40	30		FCEBHM
CCN1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000249691193	488513973	/nfs/dbraw/zinc/51/39/73/488513973.db2.gz	LHJYNCSULMKOHU-DLBZAZTESA-N	-1	3	356.426	0.721	40	30		FCEBHM
CCN1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096064122	222011407	/nfs/dbraw/zinc/01/14/07/222011407.db2.gz	LHJYNCSULMKOHU-IRXDYDNUSA-N	-1	3	356.426	0.721	40	30		FCEBHM
O=C1[N-]C(=O)c2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc21	ZINC000226860183	488451930	/nfs/dbraw/zinc/45/19/30/488451930.db2.gz	YBRZMJHNJRCCQP-UHFFFAOYSA-N	-1	3	372.314	0.487	40	30		FCEBHM
C[C@H]1CC(=O)[C@@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c([O-])cccc1C(=O)[C@]23O	ZINC000036378600	487801673	/nfs/dbraw/zinc/80/16/73/487801673.db2.gz	FXOBIDROVMXPBW-JZWDCWHVSA-N	-1	3	360.362	0.241	40	30	biogenic,in-vitro	FCEBHM
C=CCNC(=S)NN=c1nc(N2CCCC2)nc(N2CCOCC2)[n-]1	ZINC000408724395	526663284	/nfs/dbraw/zinc/66/32/84/526663284.db2.gz	DYHDGALSQAYYLC-UHFFFAOYSA-N	-1	3	364.479	0.285	40	30		FCEBHM