smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2ccccc2s/c1=N/N=C(/C[NH2+]CCO)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	ZINC000005582871	562934414	/nfs/dbraw/zinc/93/44/14/562934414.db2.gz	INJONYGWAQEJJC-MIDQNXHYSA-N	1	2	472.567	0.914	1	30		JCEFLO
Cn1c2ccccc2s/c1=N/N=C(/C[NH2+]CCO)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	ZINC000005582872	562934398	/nfs/dbraw/zinc/93/43/98/562934398.db2.gz	INJONYGWAQEJJC-ZLKKQDAISA-N	1	2	472.567	0.914	1	30		JCEFLO
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(C(=O)NCCc4c[nH]c[nH+]4)cc32)cc1	ZINC000013470461	562965299	/nfs/dbraw/zinc/96/52/99/562965299.db2.gz	CQSUILWVYSOEJC-UHFFFAOYSA-N	1	2	453.484	0.798	1	30	in-vitro	JCEFLO
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(C(=O)NCCc4c[nH+]c[nH]4)cc32)cc1	ZINC000013470461	562965298	/nfs/dbraw/zinc/96/52/98/562965298.db2.gz	CQSUILWVYSOEJC-UHFFFAOYSA-N	1	2	453.484	0.798	1	30	in-vitro	JCEFLO
Cc1cc(OC[C@@H](O)CO[NH+]=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1	ZINC000013489459	562968793	/nfs/dbraw/zinc/96/87/93/562968793.db2.gz	YVTCTFXAJWGFNX-CYBMUJFWSA-N	1	2	473.529	0.111	1	30		JCEFLO
Cc1cc(OC[C@H](O)CO[NH+]=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1	ZINC000013489460	562968714	/nfs/dbraw/zinc/96/87/14/562968714.db2.gz	YVTCTFXAJWGFNX-ZDUSSCGKSA-N	1	2	473.529	0.111	1	30		JCEFLO
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1	ZINC000013804400	562994865	/nfs/dbraw/zinc/99/48/65/562994865.db2.gz	QAYAKBOPHPQBCX-UHFFFAOYSA-O	1	2	497.604	0.838	1	30		JCEFLO
CS(=O)(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)C1	ZINC000013835723	563001432	/nfs/dbraw/zinc/00/14/32/563001432.db2.gz	DZVJLUYVLJYLGY-BLLLJJGKSA-N	1	2	456.502	0.060	1	30		JCEFLO
CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4cc[nH+]cc4)cc3)C2)C1=O	ZINC000013835764	563001495	/nfs/dbraw/zinc/00/14/95/563001495.db2.gz	REJAGHRLIZEVSB-SUMWQHHRSA-N	1	2	475.483	0.405	1	30		JCEFLO
CSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C)[NH2+]C[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026396797	563027415	/nfs/dbraw/zinc/02/74/15/563027415.db2.gz	DBCXWVGNCLNTQP-LIRZEXBASA-N	1	2	468.645	0.498	1	30		JCEFLO
COCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)C(C)(C)C)C(=O)[O-]	ZINC000026398500	563027495	/nfs/dbraw/zinc/02/74/95/563027495.db2.gz	FZJOMPQKENNHGD-YSTOQKLRSA-N	1	2	494.658	0.807	1	30		JCEFLO
CC[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000026466914	563027841	/nfs/dbraw/zinc/02/78/41/563027841.db2.gz	PMPOWTYDGGSMHD-HCXYKTFWSA-N	1	2	482.672	0.888	1	30		JCEFLO
Cn1c[nH+]cc1CN1C[C@@H](N(CC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028814921	563079227	/nfs/dbraw/zinc/07/92/27/563079227.db2.gz	JGUGWIKQFMXHFJ-SFHVURJKSA-N	1	2	465.539	0.794	1	30		JCEFLO
Cn1c[nH+]cc1CN1C[C@H](N(CC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028814923	563079248	/nfs/dbraw/zinc/07/92/48/563079248.db2.gz	JGUGWIKQFMXHFJ-GOSISDBHSA-N	1	2	465.539	0.794	1	30		JCEFLO
CN1CC(=O)N([C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4cc[nH+]cc4)cc3)C2)C1=O	ZINC000028975070	563090126	/nfs/dbraw/zinc/09/01/26/563090126.db2.gz	REJAGHRLIZEVSB-CXAGYDPISA-N	1	2	475.483	0.405	1	30		JCEFLO
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)[O-]	ZINC000034208499	563112507	/nfs/dbraw/zinc/11/25/07/563112507.db2.gz	VPRPSBDREGJEGM-QRJUGERDSA-N	1	2	450.671	0.711	1	30		JCEFLO
Nc1nc(N)c(C(=O)NC(=[NH2+])NCCCCc2cccc(OC[C@H](O)CO)c2)nc1Cl	ZINC000034631985	563114131	/nfs/dbraw/zinc/11/41/31/563114131.db2.gz	LUFPNYOJTZPYML-GFCCVEGCSA-N	1	2	451.915	0.094	1	30		JCEFLO
Nc1nc(N)c(C(=O)NC(=[NH2+])NCCCCc2cccc(OC[C@@H](O)CO)c2)nc1Cl	ZINC000034631986	563114145	/nfs/dbraw/zinc/11/41/45/563114145.db2.gz	LUFPNYOJTZPYML-LBPRGKRZSA-N	1	2	451.915	0.094	1	30		JCEFLO
Nc1nc(N)c(C(=O)NC(=[NH2+])NCCCCc2ccccc2OC[C@H](O)CO)nc1Cl	ZINC000036176076	563123240	/nfs/dbraw/zinc/12/32/40/563123240.db2.gz	IOURSIAVLQIQCF-GFCCVEGCSA-N	1	2	451.915	0.094	1	30		JCEFLO
Nc1nc(N)c(C(=O)NC(=[NH2+])NCCCCc2ccccc2OC[C@@H](O)CO)nc1Cl	ZINC000036176079	563123219	/nfs/dbraw/zinc/12/32/19/563123219.db2.gz	IOURSIAVLQIQCF-LBPRGKRZSA-N	1	2	451.915	0.094	1	30		JCEFLO
Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(S(=O)(=O)NCCO)c4)[C@@H](C)C3)c12	ZINC000045245528	563181676	/nfs/dbraw/zinc/18/16/76/563181676.db2.gz	DHODDWMFDDAHDC-INIZCTEOSA-N	1	2	497.585	0.806	1	30		JCEFLO
CC1(C)CC(=O)C2=C(C1)[NH+]=C1NN=C([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1	ZINC000045284832	563183695	/nfs/dbraw/zinc/18/36/95/563183695.db2.gz	DDGWRHMBRPGBBT-DBDQLMEASA-N	1	2	478.933	0.049	1	30		JCEFLO
CC1(C)CC(=O)C2=C(C1)[NH+]=C1NN=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1	ZINC000045287912	563184325	/nfs/dbraw/zinc/18/43/25/563184325.db2.gz	DDGWRHMBRPGBBT-VINWQNLFSA-N	1	2	478.933	0.049	1	30		JCEFLO
C[N@H+]1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045288553	563184448	/nfs/dbraw/zinc/18/44/48/563184448.db2.gz	FQSNZGGDFVIKEV-UFYCRDLUSA-N	1	2	457.531	0.538	1	30		JCEFLO
C[N@@H+]1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045288553	563184447	/nfs/dbraw/zinc/18/44/47/563184447.db2.gz	FQSNZGGDFVIKEV-UFYCRDLUSA-N	1	2	457.531	0.538	1	30		JCEFLO
CC1(C)CC(=O)C2=C(C1)[NH+]=C1NN=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1	ZINC000045289659	563184693	/nfs/dbraw/zinc/18/46/93/563184693.db2.gz	DDGWRHMBRPGBBT-LZBKUMLDSA-N	1	2	478.933	0.049	1	30		JCEFLO
C[N@H+]1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045321457	563188238	/nfs/dbraw/zinc/18/82/38/563188238.db2.gz	YYMXPNNILUETLE-UFYCRDLUSA-N	1	2	459.547	0.762	1	30		JCEFLO
C[N@@H+]1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045321457	563188236	/nfs/dbraw/zinc/18/82/36/563188236.db2.gz	YYMXPNNILUETLE-UFYCRDLUSA-N	1	2	459.547	0.762	1	30		JCEFLO
O=C(NO)c1cnc(N2CC[NH+]([C@@H](/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1	ZINC000045348344	563191510	/nfs/dbraw/zinc/19/15/10/563191510.db2.gz	WDNIARNXVUISAD-YJJPMGAVSA-N	1	2	452.515	0.658	1	30		JCEFLO
O=C(NO)c1cnc(N2CC[NH+]([C@H](/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1	ZINC000045348347	563191508	/nfs/dbraw/zinc/19/15/08/563191508.db2.gz	WDNIARNXVUISAD-ROUKRRSUSA-N	1	2	452.515	0.658	1	30		JCEFLO
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)Nc2ncc(Br)s2)CC1	ZINC000049089409	563201880	/nfs/dbraw/zinc/20/18/80/563201880.db2.gz	CDXAFUOOQBRUGE-GFCCVEGCSA-N	1	2	488.437	0.909	1	30		JCEFLO