smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000035377531	523645457	/nfs/dbraw/zinc/64/54/57/523645457.db2.gz	UJTKZEUBCZPBRW-UHFFFAOYSA-N	0	0	454.483	2.844	10	5		JFBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1cccc(F)c1	ZINC000102921605	130393226	/nfs/dbraw/zinc/39/32/26/130393226.db2.gz	PEXODXSROJEVEB-JYOQAOIBSA-N	0	0	490.491	2.885	10	5		JFBERN
CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009695417	194899281	/nfs/dbraw/zinc/89/92/81/194899281.db2.gz	IVMNCKYJBOHZHL-WFASDCNBSA-N	0	0	475.523	2.944	10	5		JFBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1ccc(F)cc1	ZINC000102921596	130393159	/nfs/dbraw/zinc/39/31/59/130393159.db2.gz	KLMAHLQVCZVIMW-DWHKOGMCSA-N	0	0	490.491	2.885	10	5		JFBERN
CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009695418	194899398	/nfs/dbraw/zinc/89/93/98/194899398.db2.gz	IVMNCKYJBOHZHL-DOMZBBRYSA-N	0	0	475.523	2.944	10	5		JFBERN
CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009695415	555425097	/nfs/dbraw/zinc/42/50/97/555425097.db2.gz	IVMNCKYJBOHZHL-SWLSCSKDSA-N	0	0	475.523	2.944	10	5		JFBERN
Cc1cc(Nc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000045348622	563191472	/nfs/dbraw/zinc/19/14/72/563191472.db2.gz	SDFKFRDPKBSWNK-UHFFFAOYSA-N	0	0	454.512	2.948	10	5		JFBERN
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000003367404	562927064	/nfs/dbraw/zinc/92/70/64/562927064.db2.gz	KYRKWIBHKORESP-GOSISDBHSA-N	0	0	450.469	2.508	10	5		JFBERN
CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-]	ZINC000020664862	195198207	/nfs/dbraw/zinc/19/82/07/195198207.db2.gz	ZWPGVYKSUSHFSH-UHFFFAOYSA-N	0	0	495.941	2.547	10	5		JFBERN
CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000020664791	195197789	/nfs/dbraw/zinc/19/77/89/195197789.db2.gz	NBYWOXLYKCCYFJ-QGZVFWFLSA-N	0	0	489.550	2.591	10	5		JFBERN
CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-]	ZINC000020664789	195197796	/nfs/dbraw/zinc/19/77/96/195197796.db2.gz	NBYWOXLYKCCYFJ-KRWDZBQOSA-N	0	0	489.550	2.591	10	5		JFBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc2c(c1)OCO2	ZINC000102921057	130392248	/nfs/dbraw/zinc/39/22/48/130392248.db2.gz	JKCIVGLSPXKVRL-WEMUOSSPSA-N	0	0	488.500	2.952	10	5		JFBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1cccc(F)c1	ZINC000102921602	130393075	/nfs/dbraw/zinc/39/30/75/130393075.db2.gz	PEXODXSROJEVEB-DWHKOGMCSA-N	0	0	490.491	2.885	10	5		JFBERN
CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C	ZINC000003367236	194303868	/nfs/dbraw/zinc/30/38/68/194303868.db2.gz	BXUSIJOVPNGAQQ-ALZGGJCBSA-N	0	0	497.573	2.829	10	5		JFBERN
CCOC(=O)C=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1	ZINC000033681593	520402575	/nfs/dbraw/zinc/40/25/75/520402575.db2.gz	SKPZBYLVUYNSAL-UHWBUFEVSA-N	0	0	472.906	2.527	10	5		JFBERN
Cc1ccc2c(c1)N(Cc1nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)co1)C(=O)CO2	ZINC000033423699	526168945	/nfs/dbraw/zinc/16/89/45/526168945.db2.gz	CLVCBSLSILMODF-UHFFFAOYSA-N	0	0	477.477	2.779	10	5		JFBERN
CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C	ZINC000009540548	562956535	/nfs/dbraw/zinc/95/65/35/562956535.db2.gz	OUOSMUMRWCABEA-ALZGGJCBSA-N	0	0	497.573	2.829	10	5		JFBERN
O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1	ZINC000034797389	569660947	/nfs/dbraw/zinc/66/09/47/569660947.db2.gz	ULMCMPGYATWQRL-UHFFFAOYSA-N	0	0	492.511	2.547	10	5		JFBERN
CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(OC)c(OC)c1	ZINC000009634301	194835594	/nfs/dbraw/zinc/83/55/94/194835594.db2.gz	CIJVNHJVFNYGNU-WEMUOSSPSA-N	0	0	490.516	2.994	10	5		JFBERN
CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccc(OC)c1	ZINC000009634317	194835636	/nfs/dbraw/zinc/83/56/36/194835636.db2.gz	PHVLXCQDMTUTQK-HPNDGRJYSA-N	0	0	460.490	2.986	10	5		JFBERN
CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009695416	555424999	/nfs/dbraw/zinc/42/49/99/555424999.db2.gz	IVMNCKYJBOHZHL-IUODEOHRSA-N	0	0	475.523	2.944	10	5		JFBERN
CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(N3CCN(C(C)=O)CC3)c(F)cc2c1=O	ZINC000048545042	569846348	/nfs/dbraw/zinc/84/63/48/569846348.db2.gz	TXXCELAFFGEVMC-UHFFFAOYSA-N	0	0	482.468	2.883	10	5		JFBERN