smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000008997625	132300427	/nfs/dbraw/zinc/30/04/27/132300427.db2.gz	AMOUMSPROQNJSP-UDWIEESQSA-N	-1	2	447.422	4.438	50	10		IICALM
COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1C(=O)[O-]	ZINC000016225902	557471207	/nfs/dbraw/zinc/47/12/07/557471207.db2.gz	IPDGYHMKMOICBK-GHXNOFRVSA-N	-1	2	435.219	4.207	50	10		IICALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1C	ZINC000002736176	132256761	/nfs/dbraw/zinc/25/67/61/132256761.db2.gz	IKONIBMODBLOQM-UDWIEESQSA-N	-1	2	444.443	4.236	50	10		IICALM
C[C@@H](Oc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1)C(=O)[O-]	ZINC000008861650	132296596	/nfs/dbraw/zinc/29/65/96/132296596.db2.gz	QBNRXLOFIVAIOK-DOQDJBIESA-N	-1	2	449.246	4.352	50	10		IICALM
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000033927808	556733243	/nfs/dbraw/zinc/73/32/43/556733243.db2.gz	AMOUMSPROQNJSP-NDENLUEZSA-N	-1	2	447.422	4.438	50	10		IICALM
C[C@H](Oc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1)C(=O)[O-]	ZINC000033149416	556878465	/nfs/dbraw/zinc/87/84/65/556878465.db2.gz	QBNRXLOFIVAIOK-CEITULEQSA-N	-1	2	449.246	4.352	50	10		IICALM
COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)c([O-])c(Cl)c1	ZINC000095452395	569367924	/nfs/dbraw/zinc/36/79/24/569367924.db2.gz	YBMDLYVOPMOERO-UHFFFAOYSA-N	-1	2	427.103	4.271	50	10		IICALM
Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2cc(Cl)ccc2OCC(=O)[O-])C1=O	ZINC000016226020	557147745	/nfs/dbraw/zinc/14/77/45/557147745.db2.gz	KFFXZMQFCWSHLT-VGOFMYFVSA-N	-1	2	449.246	4.272	50	10		IICALM
CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1=CNc1ccc(C(=O)[O-])c(O)c1	ZINC000020036779	556970532	/nfs/dbraw/zinc/97/05/32/556970532.db2.gz	JEKWLXZPWDUEGU-DHDCSXOGSA-N	-1	2	444.285	4.188	50	10		IICALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1Cl	ZINC000013660066	132352687	/nfs/dbraw/zinc/35/26/87/132352687.db2.gz	NARYCXZZLHNNPX-WMZJFQQLSA-N	-1	2	441.654	4.027	50	10		IICALM
C[C@H](Oc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1)C(=O)[O-]	ZINC000008861649	132296563	/nfs/dbraw/zinc/29/65/63/132296563.db2.gz	QBNRXLOFIVAIOK-WULZRQGASA-N	-1	2	449.246	4.352	50	10		IICALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)cc1C	ZINC000013785749	132354499	/nfs/dbraw/zinc/35/44/99/132354499.db2.gz	ZWBKKOXXNQKGDN-UDWIEESQSA-N	-1	2	444.443	4.441	50	10		IICALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1	ZINC000015723019	568812097	/nfs/dbraw/zinc/81/20/97/568812097.db2.gz	CUGLMODKGGEERJ-PDGQHHTCSA-N	-1	2	432.388	4.160	50	10		IICALM
CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	ZINC000016160936	556586079	/nfs/dbraw/zinc/58/60/79/556586079.db2.gz	HSPDXBGLNANXNI-BOPFTXTBSA-N	-1	2	433.376	4.065	50	10		IICALM
O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)c1	ZINC000008872535	569480961	/nfs/dbraw/zinc/48/09/61/569480961.db2.gz	IHYWLSDTYNUGHP-GDNBJRDFSA-N	-1	2	443.242	4.413	50	10		IICALM
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1	ZINC000016266009	568875079	/nfs/dbraw/zinc/87/50/79/568875079.db2.gz	VUPVHPPYNMRRFH-KGENOOAVSA-N	-1	2	442.427	4.471	50	10		IICALM
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c1	ZINC000013799961	132354581	/nfs/dbraw/zinc/35/45/81/132354581.db2.gz	SBYZFWUWMLXMCF-BOPFTXTBSA-N	-1	2	436.807	4.169	50	10		IICALM
C[C@@H](Oc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1)C(=O)[O-]	ZINC000033149414	556878605	/nfs/dbraw/zinc/87/86/05/556878605.db2.gz	QBNRXLOFIVAIOK-WWNSAXIVSA-N	-1	2	449.246	4.352	50	10		IICALM
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c([O-])c(Br)c3)C2=O)c1	ZINC000001214757	132240095	/nfs/dbraw/zinc/24/00/95/132240095.db2.gz	OMSZOJOXUNIEGS-AWNIVKPZSA-N	-1	2	449.688	4.091	50	10		IICALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1	ZINC000016216949	568873087	/nfs/dbraw/zinc/87/30/87/568873087.db2.gz	ODEHBDZZRAQFJU-PDGQHHTCSA-N	-1	2	432.388	4.160	50	10		IICALM
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1	ZINC000013785806	132354506	/nfs/dbraw/zinc/35/45/06/132354506.db2.gz	JCSVDCROZQGKLW-GZTJUZNOSA-N	-1	2	436.807	4.169	50	10		IICALM
CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1C=Nc1ccccc1C(=O)[O-]	ZINC000020036783	556970494	/nfs/dbraw/zinc/97/04/94/556970494.db2.gz	ZSHVMJLGUMRKBU-GDNBJRDFSA-N	-1	2	428.286	4.483	50	10		IICALM
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)o1	ZINC000008872534	562965564	/nfs/dbraw/zinc/96/55/64/562965564.db2.gz	MMXKHPDFFPKFKN-XNTDXEJSSA-N	-1	2	443.242	4.413	50	10		IICALM