smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CC(=O)c2ccc(O)c(C[N@H+]3C[C@H](C)C[C@H](C)C3)c2O)cc1OC	ZINC000013879245	569061580	/nfs/dbraw/zinc/06/15/80/569061580.db2.gz	VKKBENYDLULSKQ-IYBDPMFKSA-N	-1	2	413.514	4.018	50	10		HICALM
COc1ccc(CC(=O)c2ccc(O)c(C[N@@H+]3C[C@H](C)C[C@H](C)C3)c2O)cc1OC	ZINC000013879245	569061581	/nfs/dbraw/zinc/06/15/81/569061581.db2.gz	VKKBENYDLULSKQ-IYBDPMFKSA-N	-1	2	413.514	4.018	50	10		HICALM
CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000020191143	522426101	/nfs/dbraw/zinc/42/61/01/522426101.db2.gz	YXYKHKCYNSEDDW-VCRXTVNUSA-N	-1	2	422.437	4.170	50	10		HICALM
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000015722412	560856004	/nfs/dbraw/zinc/85/60/04/560856004.db2.gz	VFTYGISDUVOMLP-VZUCSPMQSA-N	-1	2	411.628	4.019	50	10		HICALM
O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000016182821	560859352	/nfs/dbraw/zinc/85/93/52/560859352.db2.gz	KIQHFPAWMHIIRM-BJMVGYQFSA-N	-1	2	422.180	4.114	50	10		HICALM
CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000020191145	568593342	/nfs/dbraw/zinc/59/33/42/568593342.db2.gz	YXYKHKCYNSEDDW-YQNUULROSA-N	-1	2	422.437	4.170	50	10		HICALM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1	ZINC000013940279	558604217	/nfs/dbraw/zinc/60/42/17/558604217.db2.gz	IQIAFUDQUURHPK-LDADJPATSA-N	-1	2	416.389	4.460	50	10		HICALM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1	ZINC000015722649	560855986	/nfs/dbraw/zinc/85/59/86/560855986.db2.gz	IQIAFUDQUURHPK-PDGQHHTCSA-N	-1	2	416.389	4.460	50	10		HICALM
O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)o1	ZINC000033343263	559064963	/nfs/dbraw/zinc/06/49/63/559064963.db2.gz	LNNYRNULVXUFFX-BOPFTXTBSA-N	-1	2	420.352	4.291	50	10		HICALM
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)o2)c1	ZINC000013689175	558571645	/nfs/dbraw/zinc/57/16/45/558571645.db2.gz	ZJHVSHZYWKSNTO-BOPFTXTBSA-N	-1	2	420.352	4.291	50	10		HICALM
Cc1cc(C)c(-c2csc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)n2)c(C)c1	ZINC000012521418	568841888	/nfs/dbraw/zinc/84/18/88/568841888.db2.gz	UKKXQGJUKFWFQR-UHFFFAOYSA-N	-1	2	402.497	4.234	50	10		HICALM
COc1ccccc1N=NC1C(=O)N(c2cc(S(=O)(=O)[O-])ccc2Cl)N=C1C	ZINC000254501300	569013417	/nfs/dbraw/zinc/01/34/17/569013417.db2.gz	NXGHAYHVIAMUBQ-UHFFFAOYSA-N	-1	2	422.850	4.210	50	10		HICALM
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1	ZINC000020058119	558329008	/nfs/dbraw/zinc/32/90/08/558329008.db2.gz	YPWOJXFVKQGGKM-ATVHPVEESA-N	-1	2	402.362	4.152	50	10		HICALM
Cc1cc(C)c(-c2csc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)n2)cc1C	ZINC000012526242	568843041	/nfs/dbraw/zinc/84/30/41/568843041.db2.gz	ZJKPFPVEKMOPLH-UHFFFAOYSA-N	-1	2	402.497	4.234	50	10		HICALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1	ZINC000008739133	132332871	/nfs/dbraw/zinc/33/28/71/132332871.db2.gz	LCZPBRWBBAGASA-LDADJPATSA-N	-1	2	416.389	4.460	50	10		HICALM
Cc1[nH]n(-c2ccccc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000003848516	557500568	/nfs/dbraw/zinc/50/05/68/557500568.db2.gz	MEMAKMVPPFASSB-QURGRASLSA-N	-1	2	424.438	4.407	50	10		HICALM
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009311330	132338478	/nfs/dbraw/zinc/33/84/78/132338478.db2.gz	VFTYGISDUVOMLP-WZUFQYTHSA-N	-1	2	411.628	4.019	50	10		HICALM