smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(N2CCC3(CC2)OCCO3)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123315	563094249	/nfs/dbraw/zinc/09/42/49/563094249.db2.gz	YBDAQNNCGXDDGX-UHFFFAOYSA-N	-1	0	463.418	2.434	1	5		JEBFRM
C[C@H]1COc2c(N3CCN(C(=O)c4ccco4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029128270	563096149	/nfs/dbraw/zinc/09/61/49/563096149.db2.gz	YTJXKFBUHVPXQS-NSHDSACASA-N	-1	0	486.412	2.256	1	5		JEBFRM
COc1ccc(NC(=O)C(C)(C)[N-]c2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1	ZINC000027109476	563040636	/nfs/dbraw/zinc/04/06/36/563040636.db2.gz	IONHZFHFFOSMNY-UHFFFAOYSA-N	-1	0	461.431	2.063	1	5		JEBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)nc21	ZINC000028867428	563083885	/nfs/dbraw/zinc/08/38/85/563083885.db2.gz	GZECWJAXQAKBCU-UHFFFAOYSA-N	-1	0	469.454	2.313	1	5		JEBFRM
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N-]C(=O)C(F)(F)F)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088181	563201670	/nfs/dbraw/zinc/20/16/70/563201670.db2.gz	VHQGCYKOTXYZFM-INIZCTEOSA-N	-1	0	471.388	2.224	1	5		JEBFRM
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)[N-]C(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866519	562923931	/nfs/dbraw/zinc/92/39/31/562923931.db2.gz	PVYAONFERXGVAO-IAGOWNOFSA-N	-1	0	452.379	2.086	1	5		JEBFRM
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)[N-]C(=O)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866517	562923894	/nfs/dbraw/zinc/92/38/94/562923894.db2.gz	PVYAONFERXGVAO-IRXDYDNUSA-N	-1	0	452.379	2.086	1	5		JEBFRM
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)[N-]C(=O)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866515	562923917	/nfs/dbraw/zinc/92/39/17/562923917.db2.gz	PVYAONFERXGVAO-CALCHBBNSA-N	-1	0	452.379	2.086	1	5		JEBFRM
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O)C(=O)[O-]	ZINC000028712811	563077190	/nfs/dbraw/zinc/07/71/90/563077190.db2.gz	MRSUJYSMUJQIDN-GTNSWQLSSA-N	-1	0	467.438	2.038	1	5		JEBFRM
CCN(CC)C(=O)[C@@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000028868196	563083897	/nfs/dbraw/zinc/08/38/97/563083897.db2.gz	FKADXZKEMSQUBI-CYBMUJFWSA-N	-1	0	457.487	2.423	1	5		JEBFRM
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N-]C(=O)C(F)(F)F)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088182	563201644	/nfs/dbraw/zinc/20/16/44/563201644.db2.gz	VHQGCYKOTXYZFM-MRXNPFEDSA-N	-1	0	471.388	2.224	1	5		JEBFRM
COC(=O)C1=C(C)N2[C@H](C(=O)[O-])CS[C@@]2(C)[C@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000031872582	563108832	/nfs/dbraw/zinc/10/88/32/563108832.db2.gz	OUEDJYLVGKMFFG-PEMDQYIBSA-N	-1	0	450.469	2.146	1	5		JEBFRM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1	ZINC000005546125	562934166	/nfs/dbraw/zinc/93/41/66/562934166.db2.gz	VKIRZVBAJJKUJH-UHFFFAOYSA-N	-1	0	493.497	2.302	1	5		JEBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCC4(CC3)OCCO4)c([N+](=O)[O-])cc2c1=O	ZINC000028868244	563083882	/nfs/dbraw/zinc/08/38/82/563083882.db2.gz	MHEKKPHQLXFYBK-UHFFFAOYSA-N	-1	0	470.413	2.475	1	5		JEBFRM
C[C@@H]1COc2c(N3CCN(C(=O)c4ccco4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029128269	563096119	/nfs/dbraw/zinc/09/61/19/563096119.db2.gz	YTJXKFBUHVPXQS-LLVKDONJSA-N	-1	0	486.412	2.256	1	5		JEBFRM
O=C([O-])c1cn(C2CC2)c2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867431	563083894	/nfs/dbraw/zinc/08/38/94/563083894.db2.gz	KQHCCYRETHKRCI-UHFFFAOYSA-N	-1	0	493.476	2.389	1	5		JEBFRM
COc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000040950059	563159293	/nfs/dbraw/zinc/15/92/93/563159293.db2.gz	LKTUJNRKRYBTTH-OAHLLOKOSA-N	-1	0	461.427	2.223	1	5		JEBFRM
O=C([O-])Cn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc(Br)cc2F)c1=O	ZINC000013649892	562981017	/nfs/dbraw/zinc/98/10/17/562981017.db2.gz	RLNDHVNESIOCNE-UHFFFAOYSA-N	-1	0	452.192	2.106	1	5		JEBFRM
COCCNC(=O)c1cccc(Cn2[n-]c(=O)c3nc4cc(Cl)ccc4c(O)c3c2=O)c1	ZINC000028656005	563074330	/nfs/dbraw/zinc/07/43/30/563074330.db2.gz	HOJQDOZZFDBKIS-UHFFFAOYSA-N	-1	0	454.870	2.022	1	5		JEBFRM
COc1cc(OCC(=O)[O-])c2c(c1)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O	ZINC000040423046	563142151	/nfs/dbraw/zinc/14/21/51/563142151.db2.gz	QUKGYEMMEUBTQH-UHFFFAOYSA-N	-1	0	489.532	2.468	1	5		JEBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040874450	563151943	/nfs/dbraw/zinc/15/19/43/563151943.db2.gz	RKBNGHHSCLWXHV-UHFFFAOYSA-N	-1	0	452.423	2.498	1	5		JEBFRM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC	ZINC000013154512	520483183	/nfs/dbraw/zinc/48/31/83/520483183.db2.gz	FIDCXUJDBRDPRI-PRWBYUBPSA-N	-1	0	495.513	2.421	1	5		JEBFRM
CCN(CC)C(=O)[C@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000028868198	563083876	/nfs/dbraw/zinc/08/38/76/563083876.db2.gz	FKADXZKEMSQUBI-ZDUSSCGKSA-N	-1	0	457.487	2.423	1	5		JEBFRM