smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OC[C@H](O)CO)cccc12	ZINC000026849777	563037238	/nfs/dbraw/zinc/03/72/38/563037238.db2.gz	MGFDGIWLLUPLPE-MRXNPFEDSA-N	1	1	483.546	3.244	1	10		JGCFMO
C[NH+](C)CC(=O)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl	ZINC000028604430	563071630	/nfs/dbraw/zinc/07/16/30/563071630.db2.gz	XERULVAEVPLGOG-UHFFFAOYSA-N	1	1	470.835	3.430	1	10		JGCFMO
c1ccc(Cn2nnnc2[C@@H](c2ccc(N3CCOCC3)cc2)N2CCC[N@H+](C3CCC3)CC2)cc1	ZINC000058582581	563207845	/nfs/dbraw/zinc/20/78/45/563207845.db2.gz	WKYCTQVNRAEEPL-HHHXNRCGSA-N	1	1	487.652	3.208	1	10		JGCFMO
C[NH2+]CCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1	ZINC000040423108	563142140	/nfs/dbraw/zinc/14/21/40/563142140.db2.gz	BRSOXCCXUITPHC-UHFFFAOYSA-N	1	1	452.536	3.059	1	10		JGCFMO
CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O	ZINC000020503990	524026594	/nfs/dbraw/zinc/02/65/94/524026594.db2.gz	BTTANWUSMTYSJK-XYHYBEPMSA-N	1	1	490.610	3.375	1	10		JGCFMO
CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O	ZINC000020503990	524026596	/nfs/dbraw/zinc/02/65/96/524026596.db2.gz	BTTANWUSMTYSJK-XYHYBEPMSA-N	1	1	490.610	3.375	1	10		JGCFMO
COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CC[N@@H+](Cc1ccc3c(c1)CCCN3C)CC2	ZINC000020351021	563016009	/nfs/dbraw/zinc/01/60/09/563016009.db2.gz	BDVTYSHIMFVZLG-UHFFFAOYSA-N	1	1	488.588	3.050	1	10		JGCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1	ZINC000029124675	563094413	/nfs/dbraw/zinc/09/44/13/563094413.db2.gz	GETJPOJHEZBMIL-OKILXGFUSA-N	1	1	454.390	3.445	1	10		JGCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OC[C@@H](O)CO)cccc12	ZINC000026849768	563037213	/nfs/dbraw/zinc/03/72/13/563037213.db2.gz	MGFDGIWLLUPLPE-INIZCTEOSA-N	1	1	483.546	3.244	1	10		JGCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cncnc2)cc1	ZINC000029125264	563094597	/nfs/dbraw/zinc/09/45/97/563094597.db2.gz	AHBUGNNVLKBKII-CALCHBBNSA-N	1	1	453.568	3.140	1	10		JGCFMO
CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O	ZINC000012466862	524013959	/nfs/dbraw/zinc/01/39/59/524013959.db2.gz	BTTANWUSMTYSJK-MUEKUWCCSA-N	1	1	490.610	3.375	1	10		JGCFMO
CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccn1)[C@@]21SC(=S)N(Cc2ccco2)C1=O	ZINC000012466862	524013962	/nfs/dbraw/zinc/01/39/62/524013962.db2.gz	BTTANWUSMTYSJK-MUEKUWCCSA-N	1	1	490.610	3.375	1	10		JGCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cnccn2)cc1	ZINC000038240439	563133509	/nfs/dbraw/zinc/13/35/09/563133509.db2.gz	UEPQTZLRTZUEAZ-CALCHBBNSA-N	1	1	453.568	3.140	1	10		JGCFMO
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)C[C@@](C)(O)C4)CC[C@@H]1[NH+](C)C	ZINC000015218287	560229586	/nfs/dbraw/zinc/22/95/86/560229586.db2.gz	VHNOLQAJFPFISB-IGIAMYCXSA-N	1	1	463.530	3.218	1	10	in-vitro	JGCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCO)cccc12	ZINC000026168079	563023140	/nfs/dbraw/zinc/02/31/40/563023140.db2.gz	AZPPIAUJAHJUSZ-UHFFFAOYSA-N	1	1	480.546	3.234	1	10		JGCFMO
COc1cc2c3c(n(CCC[NH+]4CCSCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000035064631	563118645	/nfs/dbraw/zinc/11/86/45/563118645.db2.gz	WXILFLQKTZOHLZ-UHFFFAOYSA-N	1	1	494.569	3.398	1	10		JGCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1	ZINC000035971987	563121502	/nfs/dbraw/zinc/12/15/02/563121502.db2.gz	PRBOKTWMOPONGJ-CALCHBBNSA-N	1	1	453.568	3.140	1	10		JGCFMO