smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CN4CCCCC4)c([N+](=O)[O-])c3)[C@H]21	ZINC000045191781	563176044	/nfs/dbraw/zinc/17/60/44/563176044.db2.gz	LLHPOBQALMUXFX-HLAWJBBLSA-N	0	1	492.598	2.238	1	5		JEBFMN
O=C(NC[C@@H]1CCCO1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478394	562967247	/nfs/dbraw/zinc/96/72/47/562967247.db2.gz	GDFBPJDDXDVIFY-IMSXRSKXSA-N	0	1	450.495	2.495	3	5		JEBFMN
CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCC(=O)[C@@H]3O5	ZINC000026937939	563037589	/nfs/dbraw/zinc/03/75/89/563037589.db2.gz	PMHKQZZWOMGKBX-IAYRCESESA-N	0	1	475.501	2.491	1	5		JEBFMN
O=C(NC[C@@H]1CCCO1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059888518	563209348	/nfs/dbraw/zinc/20/93/48/563209348.db2.gz	GDFBPJDDXDVIFY-YZUZCNPQSA-N	0	1	450.495	2.495	3	5		JEBFMN
COc1ccc(NC(=O)C(C)(C)Nc2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1	ZINC000027109476	563040638	/nfs/dbraw/zinc/04/06/38/563040638.db2.gz	IONHZFHFFOSMNY-UHFFFAOYSA-N	0	1	461.431	2.063	1	5		JEBFMN
COc1ccc(NC(=O)[C@H](C)[N-]c2c([N+](=O)[O-])cc(C(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])cc1	ZINC000027179844	563040722	/nfs/dbraw/zinc/04/07/22/563040722.db2.gz	IUXJKNRNDXEBRV-ZDUSSCGKSA-N	0	1	474.474	2.242	1	5		JEBFMN
COc1ccc(NC(=O)[C@@H](C)[N-]c2c([N+](=O)[O-])cc(C(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])cc1	ZINC000027179839	563040768	/nfs/dbraw/zinc/04/07/68/563040768.db2.gz	IUXJKNRNDXEBRV-CYBMUJFWSA-N	0	1	474.474	2.242	1	5		JEBFMN
C[N@@H+](Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CCC(=O)[O-])c1)Cc1ccccc1	ZINC000013445042	562964023	/nfs/dbraw/zinc/96/40/23/562964023.db2.gz	IQVBCMPEVJHLKH-UHFFFAOYSA-N	0	1	477.477	2.495	1	5		JEBFMN
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	ZINC000040411991	563140857	/nfs/dbraw/zinc/14/08/57/563140857.db2.gz	UBWAYAUBONBFFJ-BDXSIMOUSA-N	0	1	456.282	2.119	1	5		JEBFMN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088181	563201671	/nfs/dbraw/zinc/20/16/71/563201671.db2.gz	VHQGCYKOTXYZFM-INIZCTEOSA-N	0	1	471.388	2.224	1	5		JEBFMN
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866519	562923933	/nfs/dbraw/zinc/92/39/33/562923933.db2.gz	PVYAONFERXGVAO-IAGOWNOFSA-N	0	1	452.379	2.086	1	5		JEBFMN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	ZINC000040403234	563139734	/nfs/dbraw/zinc/13/97/34/563139734.db2.gz	AICDDPWEJUXRBB-BDXSIMOUSA-N	0	1	456.282	2.119	1	5		JEBFMN
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CN4CCCCC4)c([N+](=O)[O-])c3)[C@@H]21	ZINC000045191775	563176064	/nfs/dbraw/zinc/17/60/64/563176064.db2.gz	LLHPOBQALMUXFX-GIVPXCGWSA-N	0	1	492.598	2.238	1	5		JEBFMN
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866517	562923896	/nfs/dbraw/zinc/92/38/96/562923896.db2.gz	PVYAONFERXGVAO-IRXDYDNUSA-N	0	1	452.379	2.086	1	5		JEBFMN
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866515	562923919	/nfs/dbraw/zinc/92/39/19/562923919.db2.gz	PVYAONFERXGVAO-CALCHBBNSA-N	0	1	452.379	2.086	1	5		JEBFMN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088182	563201645	/nfs/dbraw/zinc/20/16/45/563201645.db2.gz	VHQGCYKOTXYZFM-MRXNPFEDSA-N	0	1	471.388	2.224	1	5		JEBFMN
COC(=O)c1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1	ZINC000029240892	563099286	/nfs/dbraw/zinc/09/92/86/563099286.db2.gz	GSABTJLSRAOHIN-UHFFFAOYSA-N	0	1	474.424	2.157	1	5		JEBFMN
COC(=O)c1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1	ZINC000029240027	563099314	/nfs/dbraw/zinc/09/93/14/563099314.db2.gz	FFWIAQYQPWMNCR-UHFFFAOYSA-N	0	1	474.424	2.157	1	5		JEBFMN
COC(=O)c1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1	ZINC000029239617	563099280	/nfs/dbraw/zinc/09/92/80/563099280.db2.gz	PIPCYCQDPKZNFI-UHFFFAOYSA-N	0	1	456.434	2.018	1	5		JEBFMN
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1	ZINC000029245767	563099398	/nfs/dbraw/zinc/09/93/98/563099398.db2.gz	VRVPIMQCQOEEEQ-UHFFFAOYSA-N	0	1	470.461	2.408	1	5		JEBFMN
O=C(NC[C@@H]1CCCO1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059888519	563209344	/nfs/dbraw/zinc/20/93/44/563209344.db2.gz	GDFBPJDDXDVIFY-AWRGLXIESA-N	0	1	450.495	2.495	3	5		JEBFMN
COC(=O)c1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1	ZINC000029240875	563099299	/nfs/dbraw/zinc/09/92/99/563099299.db2.gz	RPEXSOBHBFJSSX-UHFFFAOYSA-N	0	1	474.424	2.157	1	5		JEBFMN