smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)N1CCC(N(Cc2cc(Br)ccc2[O-])C(=O)N(C)C)CC1	ZINC000040917903	563111691	/nfs/dbraw/zinc/11/16/91/563111691.db2.gz	IYMHVCZZZVFVTN-UHFFFAOYSA-N	-1	3	428.327	3.259	1	10		IGCFHM
O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1	ZINC000095581678	563187669	/nfs/dbraw/zinc/18/76/69/563187669.db2.gz	IGHQWAOCZPVUMZ-PWRODBHTSA-N	-1	3	430.416	3.142	1	10		IGCFHM
O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)c1cc(O)c([O-])c(O)c1	ZINC000043080759	563118572	/nfs/dbraw/zinc/11/85/72/563118572.db2.gz	BZZBCLLALATNIQ-UHFFFAOYSA-N	-1	3	448.884	3.188	1	10		IGCFHM
Cc1cc(C(N)=O)ccc1-n1c(Cc2nnn[n-]2)ccc1-c1ccc(Br)cc1	ZINC000068201303	563161214	/nfs/dbraw/zinc/16/12/14/563161214.db2.gz	QXFUCGFJJRTWSI-UHFFFAOYSA-N	-1	3	437.301	3.418	1	10		IGCFHM
Cc1cc(C(N)=O)ccc1-n1c(Cc2nn[n-]n2)ccc1-c1ccc(Br)cc1	ZINC000068201303	563161215	/nfs/dbraw/zinc/16/12/15/563161215.db2.gz	QXFUCGFJJRTWSI-UHFFFAOYSA-N	-1	3	437.301	3.418	1	10		IGCFHM
CCC[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	ZINC000012469598	520947365	/nfs/dbraw/zinc/94/73/65/520947365.db2.gz	NKFNYMLSWOYBRB-KCXPTXFHSA-N	-1	3	428.872	3.119	1	10		IGCFHM
O=C(c1ccncc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CNCC2	ZINC000038799623	563098249	/nfs/dbraw/zinc/09/82/49/563098249.db2.gz	ZFACXJFGUZPDGM-UHFFFAOYSA-N	-1	3	427.913	3.413	1	10		IGCFHM
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[n-]c2-c2ccccc2)C4=NCC3)cc1	ZINC000013687159	563001214	/nfs/dbraw/zinc/00/12/14/563001214.db2.gz	IKAVKWVQISADCZ-UHFFFAOYSA-N	-1	3	442.500	3.362	1	10		IGCFHM
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(-c5ccccc5)n[n-]c2C4=NCC3)cc1	ZINC000013687159	563001216	/nfs/dbraw/zinc/00/12/16/563001216.db2.gz	IKAVKWVQISADCZ-UHFFFAOYSA-N	-1	3	442.500	3.362	1	10		IGCFHM
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccc(O)c3)C2)c([O-])c1	ZINC000040874818	563109368	/nfs/dbraw/zinc/10/93/68/563109368.db2.gz	UTLHNKPTIYDOOB-OAQYLSRUSA-N	-1	3	439.493	3.110	1	10		IGCFHM
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc(O)c3)C2)c([O-])c1	ZINC000040874816	563109366	/nfs/dbraw/zinc/10/93/66/563109366.db2.gz	UTLHNKPTIYDOOB-NRFANRHFSA-N	-1	3	439.493	3.110	1	10		IGCFHM
CC[C@@H](O)c1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(CCc1ccc(N)cc1)[C@H](O)C3	ZINC000085593571	291355654	/nfs/dbraw/zinc/35/56/54/291355654.db2.gz	FHWCTILCEHKHSJ-WONHAXNMSA-N	-1	3	425.481	3.212	1	10	biogenic,in-vitro	IGCFHM
CCCCN1CCN(Cc2c(=O)c(O)c([O-])c3c(O)cc(-c4ccc(O)cc4)oc2-3)CC1	ZINC000095563629	563182901	/nfs/dbraw/zinc/18/29/01/563182901.db2.gz	SSMAFYAMAYEXLB-UHFFFAOYSA-N	-1	3	440.496	3.200	1	10		IGCFHM
Cc1ccc(N2OC3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2O)cc1	ZINC000084671884	563175334	/nfs/dbraw/zinc/17/53/34/563175334.db2.gz	VPIWDPCMACYVBQ-FSSWDIPSSA-N	-1	3	444.443	3.450	1	10		IGCFHM