smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1[C@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@@H+]1C	ZINC000078547130	563970592	/nfs/dbraw/zinc/97/05/92/563970592.db2.gz	GPVLWMWZMUZIJB-MAODMQOUSA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@@H]1[C@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@H+]1C	ZINC000078547130	563970593	/nfs/dbraw/zinc/97/05/93/563970593.db2.gz	GPVLWMWZMUZIJB-MAODMQOUSA-N	1	2	338.451	3.614	40	10		EHCBLO
CC1(C)Oc2c(ccc(O)c2C[NH+]2CCOCC2)C2=C1CCCC2	ZINC000031671826	202207983	/nfs/dbraw/zinc/20/79/83/202207983.db2.gz	BSAHUOGGVKKSJD-UHFFFAOYSA-N	1	2	329.440	3.723	40	10		EHCBLO
COc1ccc([N@H+](C)CCCNC(=O)c2ccc(C)cc2C)cc1	ZINC000225058296	564044605	/nfs/dbraw/zinc/04/46/05/564044605.db2.gz	DQJFEPOUUMXQSN-UHFFFAOYSA-N	1	2	326.440	3.568	40	10		EHCBLO
COc1ccc([N@@H+](C)CCCNC(=O)c2ccc(C)cc2C)cc1	ZINC000225058296	564044606	/nfs/dbraw/zinc/04/46/06/564044606.db2.gz	DQJFEPOUUMXQSN-UHFFFAOYSA-N	1	2	326.440	3.568	40	10		EHCBLO
CC[C@@H](C)Nc1nc(Nc2cc(Cl)ccc2O)cc(C2CC2)[nH+]1	ZINC000329000731	564071445	/nfs/dbraw/zinc/07/14/45/564071445.db2.gz	KCVXULQXPZCLPO-SNVBAGLBSA-N	1	2	332.835	3.511	40	10		EHCBLO
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=C[NH2+]Nc1ccccc1C	ZINC000015134031	563778655	/nfs/dbraw/zinc/77/86/55/563778655.db2.gz	VLDRUJUAYNZUQF-LDADJPATSA-N	1	2	334.423	3.835	40	10		EHCBLO
C[C@@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@@H+]1C	ZINC000078547135	563970569	/nfs/dbraw/zinc/97/05/69/563970569.db2.gz	GPVLWMWZMUZIJB-TYCQWZJGSA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@H+]1C	ZINC000078547135	563970570	/nfs/dbraw/zinc/97/05/70/563970570.db2.gz	GPVLWMWZMUZIJB-TYCQWZJGSA-N	1	2	338.451	3.614	40	10		EHCBLO
COc1ccc(N2N=C(C)C(=C(C)Nc3[nH+]cccc3C)C2=O)cc1	ZINC000112112037	564018177	/nfs/dbraw/zinc/01/81/77/564018177.db2.gz	SDQXYTZRUQPAQN-LGMDPLHJSA-N	1	2	336.395	3.507	40	10		EHCBLO
COc1ccc(N2N=C(C)C(=C(C)Nc3cccc(C)[nH+]3)C2=O)cc1	ZINC000112111977	564018158	/nfs/dbraw/zinc/01/81/58/564018158.db2.gz	RNIKWPHAFFUOGJ-AQTBWJFISA-N	1	2	336.395	3.507	40	10		EHCBLO
CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]Nc1ccccc1	ZINC000100931038	219111589	/nfs/dbraw/zinc/11/15/89/219111589.db2.gz	ZBGXEBCIYPTCAE-LFIBNONCSA-N	1	2	326.787	3.563	40	10		EHCBLO
C[C@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@@H+]1C	ZINC000078547139	217072100	/nfs/dbraw/zinc/07/21/00/217072100.db2.gz	GPVLWMWZMUZIJB-ORYQWCPZSA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@H+]1C	ZINC000078547139	217072102	/nfs/dbraw/zinc/07/21/02/217072102.db2.gz	GPVLWMWZMUZIJB-ORYQWCPZSA-N	1	2	338.451	3.614	40	10		EHCBLO
CN1CC[NH+](Cc2c(O)ccc3c2OC(C)(C)C2=C3CCCC2)CC1	ZINC000019366410	212022764	/nfs/dbraw/zinc/02/27/64/212022764.db2.gz	NZWHFNYKXPCURC-UHFFFAOYSA-N	1	2	342.483	3.638	40	10		EHCBLO
CC[N@H+](CCCNC(=O)c1cc(C)ccc1C)c1ccc(OC)cc1	ZINC000225054369	564044574	/nfs/dbraw/zinc/04/45/74/564044574.db2.gz	BUGAKELUDFUFSY-UHFFFAOYSA-N	1	2	340.467	3.958	40	10		EHCBLO
CC[N@@H+](CCCNC(=O)c1cc(C)ccc1C)c1ccc(OC)cc1	ZINC000225054369	564044575	/nfs/dbraw/zinc/04/45/75/564044575.db2.gz	BUGAKELUDFUFSY-UHFFFAOYSA-N	1	2	340.467	3.958	40	10		EHCBLO
C[C@@H]1[C@H](c2ccccc2)O[C@@H](c2ccc(N3CCOCC3)cc2)[N@@H+]1C	ZINC000257345172	563970775	/nfs/dbraw/zinc/97/07/75/563970775.db2.gz	GPVLWMWZMUZIJB-HBGVWJBISA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@@H]1[C@H](c2ccccc2)O[C@@H](c2ccc(N3CCOCC3)cc2)[N@H+]1C	ZINC000257345172	563970776	/nfs/dbraw/zinc/97/07/76/563970776.db2.gz	GPVLWMWZMUZIJB-HBGVWJBISA-N	1	2	338.451	3.614	40	10		EHCBLO
Oc1ccc(Cl)cc1Nc1cc(C2CC2)[nH+]c(NC2CCCC2)n1	ZINC000329058962	564072012	/nfs/dbraw/zinc/07/20/12/564072012.db2.gz	WECISZCYRQPZLP-UHFFFAOYSA-N	1	2	344.846	3.655	40	10		EHCBLO
C[C@@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(N2CCCC2)cc1	ZINC000225697169	564049493	/nfs/dbraw/zinc/04/94/93/564049493.db2.gz	HHQGWXYFPXCUJV-CQSZACIVSA-N	1	2	326.469	3.729	40	10		EHCBLO
CC[N@H+](CCCNC(=O)c1ccc(C)cc1C)c1ccc(OC)cc1	ZINC000225058477	564044602	/nfs/dbraw/zinc/04/46/02/564044602.db2.gz	ZRROUOOLRYFXMP-UHFFFAOYSA-N	1	2	340.467	3.958	40	10		EHCBLO
CC[N@@H+](CCCNC(=O)c1ccc(C)cc1C)c1ccc(OC)cc1	ZINC000225058477	564044603	/nfs/dbraw/zinc/04/46/03/564044603.db2.gz	ZRROUOOLRYFXMP-UHFFFAOYSA-N	1	2	340.467	3.958	40	10		EHCBLO
COc1ccc([N@H+](C)CCCNC(=O)c2cc(C)ccc2C)cc1	ZINC000225054177	564044548	/nfs/dbraw/zinc/04/45/48/564044548.db2.gz	RSKLDNFJYAXLBF-UHFFFAOYSA-N	1	2	326.440	3.568	40	10		EHCBLO
COc1ccc([N@@H+](C)CCCNC(=O)c2cc(C)ccc2C)cc1	ZINC000225054177	564044549	/nfs/dbraw/zinc/04/45/49/564044549.db2.gz	RSKLDNFJYAXLBF-UHFFFAOYSA-N	1	2	326.440	3.568	40	10		EHCBLO
CCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccc2)[nH+]1	ZINC000329064678	564072062	/nfs/dbraw/zinc/07/20/62/564072062.db2.gz	XLNYKUNFUTVRNA-UHFFFAOYSA-N	1	2	340.814	3.522	40	10		EHCBLO
COc1ccc([N@H+](C)CCCNC(=O)c2ccc(C)cc2Cl)cc1	ZINC000225005662	564044330	/nfs/dbraw/zinc/04/43/30/564044330.db2.gz	XCVLPUCNPAGKOA-UHFFFAOYSA-N	1	2	346.858	3.913	40	10		EHCBLO
COc1ccc([N@@H+](C)CCCNC(=O)c2ccc(C)cc2Cl)cc1	ZINC000225005662	564044331	/nfs/dbraw/zinc/04/43/31/564044331.db2.gz	XCVLPUCNPAGKOA-UHFFFAOYSA-N	1	2	346.858	3.913	40	10		EHCBLO
CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1=C[NH2+]Nc1ccccc1	ZINC000408534142	563424368	/nfs/dbraw/zinc/42/43/68/563424368.db2.gz	UZIABRYTGHVGRI-WJDWOHSUSA-N	1	2	340.814	3.872	40	10		EHCBLO
C[C@@H]1[C@@H](c2ccccc2)O[C@@H](c2ccc(N3CCOCC3)cc2)[N@@H+]1C	ZINC000257345171	563970798	/nfs/dbraw/zinc/97/07/98/563970798.db2.gz	GPVLWMWZMUZIJB-CZAAIQMYSA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@@H]1[C@@H](c2ccccc2)O[C@@H](c2ccc(N3CCOCC3)cc2)[N@H+]1C	ZINC000257345171	563970799	/nfs/dbraw/zinc/97/07/99/563970799.db2.gz	GPVLWMWZMUZIJB-CZAAIQMYSA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@@H+]1C	ZINC000078547133	217072169	/nfs/dbraw/zinc/07/21/69/217072169.db2.gz	GPVLWMWZMUZIJB-ZLGUVYLKSA-N	1	2	338.451	3.614	40	10		EHCBLO
C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccc(N3CCOCC3)cc2)[N@H+]1C	ZINC000078547133	217072171	/nfs/dbraw/zinc/07/21/71/217072171.db2.gz	GPVLWMWZMUZIJB-ZLGUVYLKSA-N	1	2	338.451	3.614	40	10		EHCBLO
CC[C@H](C)Nc1nc(Nc2cc(Cl)ccc2O)cc(C2CC2)[nH+]1	ZINC000329000730	564071443	/nfs/dbraw/zinc/07/14/43/564071443.db2.gz	KCVXULQXPZCLPO-JTQLQIEISA-N	1	2	332.835	3.511	40	10		EHCBLO
C[C@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(N2CCCC2)cc1	ZINC000225697191	564049484	/nfs/dbraw/zinc/04/94/84/564049484.db2.gz	HHQGWXYFPXCUJV-AWEZNQCLSA-N	1	2	326.469	3.729	40	10		EHCBLO