smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCNCC3)cc1CNCC2=O)NCc1ccccc1	ZINC000072320705	553647998	/nfs/dbraw/zinc/64/79/98/553647998.db2.gz	YSMZRADRKOZIPW-DQEYMECFSA-N	0	3	519.690	2.530	40	10		KFCBHN
CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3cccnc3)[C@H](C1)CCCO2	ZINC000072320727	553647988	/nfs/dbraw/zinc/64/79/88/553647988.db2.gz	VUKXRYFYUYWBMF-DQEYMECFSA-N	0	3	536.721	2.513	40	10		KFCBHN
CN(C)CCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O	ZINC000100035330	554188227	/nfs/dbraw/zinc/18/82/27/554188227.db2.gz	KUWVYAGQQUNLMJ-LCEHABPXSA-N	0	3	562.759	2.674	40	10		KFCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O	ZINC000104196913	571376698	/nfs/dbraw/zinc/37/66/98/571376698.db2.gz	SRILNPQAKDAONQ-SASNSFEESA-N	0	3	603.624	2.599	40	10		KFCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O	ZINC000104196917	571376665	/nfs/dbraw/zinc/37/66/65/571376665.db2.gz	SRILNPQAKDAONQ-QTUBSNNUSA-N	0	3	603.624	2.599	40	10		KFCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O	ZINC000104196922	571376701	/nfs/dbraw/zinc/37/67/01/571376701.db2.gz	SRILNPQAKDAONQ-GMEVFNFXSA-N	0	3	603.624	2.599	40	10		KFCBHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O	ZINC000104196925	571376685	/nfs/dbraw/zinc/37/66/85/571376685.db2.gz	SRILNPQAKDAONQ-GLEYTSKXSA-N	0	3	603.624	2.599	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000150388713	571471082	/nfs/dbraw/zinc/47/10/82/571471082.db2.gz	JJXYGMBBVYMPBI-LTMDWZNUSA-N	0	3	663.701	2.583	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000150388714	571471077	/nfs/dbraw/zinc/47/10/77/571471077.db2.gz	JJXYGMBBVYMPBI-HIVKVFQHSA-N	0	3	663.701	2.583	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000150388715	571471132	/nfs/dbraw/zinc/47/11/32/571471132.db2.gz	JJXYGMBBVYMPBI-XUTQAFIISA-N	0	3	663.701	2.583	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000150388716	571471031	/nfs/dbraw/zinc/47/10/31/571471031.db2.gz	JJXYGMBBVYMPBI-QKLMOIAFSA-N	0	3	663.701	2.583	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000150388718	571471142	/nfs/dbraw/zinc/47/11/42/571471142.db2.gz	WXRBTXBZCINPCH-NEMSRTFTSA-N	0	3	635.691	2.801	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000150388720	571471114	/nfs/dbraw/zinc/47/11/14/571471114.db2.gz	WXRBTXBZCINPCH-CYROPTILSA-N	0	3	635.691	2.801	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000150388722	571471105	/nfs/dbraw/zinc/47/11/05/571471105.db2.gz	WXRBTXBZCINPCH-FILVOZCSSA-N	0	3	635.691	2.801	40	10		KFCBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000150388724	571471040	/nfs/dbraw/zinc/47/10/40/571471040.db2.gz	WXRBTXBZCINPCH-LPHIRMSZSA-N	0	3	635.691	2.801	40	10		KFCBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@](O)(COc4ccc(C)c(C)c4)C3)CC2)cc1	ZINC000585282465	1059069218	/nfs/dbraw/zinc/06/92/18/1059069218.db2.gz	KQXRYGTYTDGDQQ-GDLZYMKVSA-N	0	3	511.663	2.618	40	10		KFCBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@](O)(COc4ccc(C)c(C)c4)C3)CC2)cc1	ZINC000585282467	1059068794	/nfs/dbraw/zinc/06/87/94/1059068794.db2.gz	KQXRYGTYTDGDQQ-LJAQVGFWSA-N	0	3	511.663	2.618	40	10		KFCBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@](O)(COc4cc(C)cc(C)c4)C3)CC2)cc1	ZINC000585287358	1059070996	/nfs/dbraw/zinc/07/09/96/1059070996.db2.gz	NHBVRLLHGSFIMT-GDLZYMKVSA-N	0	3	511.663	2.618	40	10		KFCBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@](O)(COc4cc(C)cc(C)c4)C3)CC2)cc1	ZINC000585287360	1059071805	/nfs/dbraw/zinc/07/18/05/1059071805.db2.gz	NHBVRLLHGSFIMT-LJAQVGFWSA-N	0	3	511.663	2.618	40	10		KFCBHN
CN(C)CCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O	ZINC000958317649	1059748668	/nfs/dbraw/zinc/74/86/68/1059748668.db2.gz	KUWVYAGQQUNLMJ-UIOOFZCWSA-N	0	3	562.759	2.674	40	10		KFCBHN
O=C1NC2(CC[NH+](Cc3ccccc3[O-])CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12	ZINC001548890542	1059779321	/nfs/dbraw/zinc/77/93/21/1059779321.db2.gz	RXJBIMBRYPCATD-RPBOFIJWSA-N	0	3	578.691	2.512	40	10		KFCBHN