smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	ZINC000003925312	562939344	/nfs/dbraw/zinc/93/93/44/562939344.db2.gz	BNVBGYDJTSISOS-UHFFFAOYSA-N	1	2	435.509	-0.295	1	0		IBAFLO
C[NH+](C)CCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1	ZINC000013537507	562992530	/nfs/dbraw/zinc/99/25/30/562992530.db2.gz	IIOQCHDSPPQIPA-UHFFFAOYSA-N	1	2	435.509	-0.295	1	0		IBAFLO
Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)OCC[NH+](C)C)c1	ZINC000013537540	562992569	/nfs/dbraw/zinc/99/25/69/562992569.db2.gz	ZHYYNYNDPMTVTM-GHRIWEEISA-N	1	2	449.536	-0.863	1	0		IBAFLO
Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)OCC[NH+](C)C)cc1	ZINC000013537561	562992524	/nfs/dbraw/zinc/99/25/24/562992524.db2.gz	PNISVVXQFRITLW-GHRIWEEISA-N	1	2	449.536	-0.863	1	0		IBAFLO
O=C(CNc1[nH+]cnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC1CC1	ZINC000013676933	563000688	/nfs/dbraw/zinc/00/06/88/563000688.db2.gz	AFJDMIGWOIHBDZ-RAXVHSSMSA-N	1	2	440.460	-0.205	1	0		IBAFLO
COCC[NH+](CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733642	563002200	/nfs/dbraw/zinc/00/22/00/563002200.db2.gz	SANCXLDERSCSBH-LLVKDONJSA-N	1	2	427.570	-0.052	1	0		IBAFLO
COCC[NH+](CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733644	563002197	/nfs/dbraw/zinc/00/21/97/563002197.db2.gz	SANCXLDERSCSBH-NSHDSACASA-N	1	2	427.570	-0.052	1	0		IBAFLO
CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c([nH]1)n(C)c(=O)[nH]c2=O	ZINC000013818288	563009634	/nfs/dbraw/zinc/00/96/34/563009634.db2.gz	XWRFQOUNHBNWGC-UHFFFAOYSA-N	1	2	448.505	-0.048	1	0		IBAFLO
CCCCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000026258717	563030143	/nfs/dbraw/zinc/03/01/43/563030143.db2.gz	TWGVFEWQAQUOKJ-RRFJBIMHSA-N	1	2	447.496	-0.976	1	0		IBAFLO
CCCCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000026258717	563030141	/nfs/dbraw/zinc/03/01/41/563030141.db2.gz	TWGVFEWQAQUOKJ-RRFJBIMHSA-N	1	2	447.496	-0.976	1	0		IBAFLO
CC(C)(C)c1[nH]cc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)[nH+]1	ZINC000028639545	563060079	/nfs/dbraw/zinc/06/00/79/563060079.db2.gz	CCPRCGWULGRROO-KKUMJFAQSA-N	1	2	432.525	-0.121	1	0		IBAFLO
CC(C)(C)c1[nH]c(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH+]1	ZINC000028639545	563060078	/nfs/dbraw/zinc/06/00/78/563060078.db2.gz	CCPRCGWULGRROO-KKUMJFAQSA-N	1	2	432.525	-0.121	1	0		IBAFLO
C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc[nH+]c(N)c3c2)C1=O	ZINC000045302910	563129727	/nfs/dbraw/zinc/12/97/27/563129727.db2.gz	XECYZERGIPQBOV-GUYCJALGSA-N	1	2	447.517	-0.057	1	0		IBAFLO
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)C[NH2+]CCO	ZINC000049767326	563139353	/nfs/dbraw/zinc/13/93/53/563139353.db2.gz	QOHOCPLWJROUNV-HHSYRVNQSA-N	1	2	447.484	-0.154	1	0		IBAFLO
COc1ccc(/C=C2\NC(=O)N(C[C@H](O)C[NH+]3CCN(CCO)CC3)C2=O)c(OC)c1	ZINC000095596800	563191707	/nfs/dbraw/zinc/19/17/07/563191707.db2.gz	DJDCEYNFHIIEKJ-CJMVGXJBSA-N	1	2	434.493	-0.433	1	0		IBAFLO
COc1ccc(/C=C2\NC(=O)N(C[C@@H](O)C[NH+]3CCN(CCO)CC3)C2=O)c(OC)c1	ZINC000095596801	563191682	/nfs/dbraw/zinc/19/16/82/563191682.db2.gz	DJDCEYNFHIIEKJ-GYXHFJGISA-N	1	2	434.493	-0.433	1	0		IBAFLO
COc1cc(Cl)c(C[NH2+]C[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c(Cl)c1O	ZINC000061931292	563150749	/nfs/dbraw/zinc/15/07/49/563150749.db2.gz	XRZIQPWOJXLEPB-RVXWVPLUSA-N	1	2	448.263	-0.193	3	0		IBAFLO
COc1cc(Cl)c(C[NH2+]C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(Cl)c1O	ZINC000061935947	563150817	/nfs/dbraw/zinc/15/08/17/563150817.db2.gz	GVMGZWYVVRRYBW-HMTTWLPMSA-N	1	2	448.259	-0.033	3	0		IBAFLO