smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC[NH+]3CCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937548	563012449	/nfs/dbraw/zinc/01/24/49/563012449.db2.gz	CPMYLSCMWAHJOM-FQEVSTJZSA-N	1	0	485.541	2.466	3	5		JEBFRO
COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CCN(C)CC[NH+](C)C)c2=O)OCO4	ZINC000029044524	563092161	/nfs/dbraw/zinc/09/21/61/563092161.db2.gz	GDPZELPUJXYIEI-UHFFFAOYSA-N	1	0	479.537	2.337	1	5		JEBFRO
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(C[NH+]4CCCCC4)c([N+](=O)[O-])c3)[C@H]21	ZINC000045191781	563176043	/nfs/dbraw/zinc/17/60/43/563176043.db2.gz	LLHPOBQALMUXFX-HLAWJBBLSA-N	1	0	492.598	2.238	1	5		JEBFRO
O=C(NC[C@@H]1CCCO1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478394	562967245	/nfs/dbraw/zinc/96/72/45/562967245.db2.gz	GDFBPJDDXDVIFY-IMSXRSKXSA-N	1	0	450.495	2.495	3	5		JEBFRO
COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCC[NH+]3CCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937550	563012452	/nfs/dbraw/zinc/01/24/52/563012452.db2.gz	CPMYLSCMWAHJOM-HXUWFJFHSA-N	1	0	485.541	2.466	3	5		JEBFRO
C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCC(=O)[C@@H]3O5	ZINC000026937939	563037587	/nfs/dbraw/zinc/03/75/87/563037587.db2.gz	PMHKQZZWOMGKBX-IAYRCESESA-N	1	0	475.501	2.491	1	5		JEBFRO
Nc1nc2c(cnn2CC[N@@H+]2CCc3ccc([N+](=O)[O-])cc3CC2)c2nc(-c3ccco3)nn21	ZINC000038480866	563134842	/nfs/dbraw/zinc/13/48/42/563134842.db2.gz	FWZQSNQBDAECAU-UHFFFAOYSA-N	1	0	459.470	2.325	1	5		JEBFRO
O=C(NC[C@@H]1CCCO1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059888518	563209346	/nfs/dbraw/zinc/20/93/46/563209346.db2.gz	GDFBPJDDXDVIFY-YZUZCNPQSA-N	1	0	450.495	2.495	3	5		JEBFRO
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC[C@@H](O)CO)ccc1n2C	ZINC000026286588	563025603	/nfs/dbraw/zinc/02/56/03/563025603.db2.gz	FISCAQGZIKWAAY-INIZCTEOSA-N	1	0	450.539	2.212	1	5		JEBFRO
COc1ccc(NC(=O)[C@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])cc1	ZINC000027179844	563040719	/nfs/dbraw/zinc/04/07/19/563040719.db2.gz	IUXJKNRNDXEBRV-ZDUSSCGKSA-N	1	0	474.474	2.242	1	5		JEBFRO
COc1ccc(NC(=O)[C@@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])cc1	ZINC000027179839	563040767	/nfs/dbraw/zinc/04/07/67/563040767.db2.gz	IUXJKNRNDXEBRV-CYBMUJFWSA-N	1	0	474.474	2.242	1	5		JEBFRO
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1O[C@H](C[NH2+]Cc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	ZINC000040411991	563140856	/nfs/dbraw/zinc/14/08/56/563140856.db2.gz	UBWAYAUBONBFFJ-BDXSIMOUSA-N	1	0	456.282	2.119	1	5		JEBFRO
C[N+](C)(CCCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073198224	717134146	/nfs/dbraw/zinc/13/41/46/717134146.db2.gz	STHCZHMKMWALJE-UHFFFAOYSA-O	1	0	483.424	2.354	1	5		JEBFRO
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1O[C@H](C[NH2+]Cc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	ZINC000040403234	563139733	/nfs/dbraw/zinc/13/97/33/563139733.db2.gz	AICDDPWEJUXRBB-BDXSIMOUSA-N	1	0	456.282	2.119	1	5		JEBFRO
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(C[NH+]4CCCCC4)c([N+](=O)[O-])c3)[C@@H]21	ZINC000045191775	563176063	/nfs/dbraw/zinc/17/60/63/563176063.db2.gz	LLHPOBQALMUXFX-GIVPXCGWSA-N	1	0	492.598	2.238	1	5		JEBFRO
C[N+]1(CCCNS(=O)(=O)c2ccc3c(c2)Cc2c-3[nH]c(=O)c3ccccc23)CCOCC1	ZINC000038312046	717126300	/nfs/dbraw/zinc/12/63/00/717126300.db2.gz	BIPVHJOPOSRWRU-UHFFFAOYSA-O	1	0	454.572	2.245	1	5		JEBFRO
C[N+](C)(CCCCNC(=O)CCc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073199106	717134158	/nfs/dbraw/zinc/13/41/58/717134158.db2.gz	NMPRDDSSDZBECZ-UHFFFAOYSA-O	1	0	497.451	2.283	1	5		JEBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CCN3CC[NH2+]CC3)c(=O)c2cc1OC)OCO5	ZINC000028520949	563066303	/nfs/dbraw/zinc/06/63/03/563066303.db2.gz	OOEHOPSGXVHFSJ-UHFFFAOYSA-N	1	0	462.506	2.354	1	5		JEBFRO
CN(C)CC(=O)Nc1ccc2c(c1)c1cnc3cc4c(cc3c1n(CC[NH+](C)C)c2=O)OCO4	ZINC000042922545	563163752	/nfs/dbraw/zinc/16/37/52/563163752.db2.gz	KPZLOZDSPNZXBS-UHFFFAOYSA-N	1	0	461.522	2.493	1	5		JEBFRO
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC[C@H](O)CO)ccc1n2C	ZINC000026286593	563025640	/nfs/dbraw/zinc/02/56/40/563025640.db2.gz	FISCAQGZIKWAAY-MRXNPFEDSA-N	1	0	450.539	2.212	1	5		JEBFRO
CN(C)CC(=O)Nc1ccc2c3cnc4cc5c(cc4c3n(CC[NH+](C)C)c(=O)c2c1)OCO5	ZINC000045496316	563195714	/nfs/dbraw/zinc/19/57/14/563195714.db2.gz	DMPJPYCQXBLMOE-UHFFFAOYSA-N	1	0	461.522	2.493	1	5		JEBFRO
O=C(NC[C@@H]1CCCO1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059888519	563209342	/nfs/dbraw/zinc/20/93/42/563209342.db2.gz	GDFBPJDDXDVIFY-AWRGLXIESA-N	1	0	450.495	2.495	3	5		JEBFRO
NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1	ZINC000002957381	562926431	/nfs/dbraw/zinc/92/64/31/562926431.db2.gz	XRPNCQQSJLIBMY-UHFFFAOYSA-N	1	0	467.957	2.447	3	5		JEBFRO