smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccccc2[N+](=O)[O-])C1	ZINC000033597397	210246587	/nfs/dbraw/zinc/24/65/87/210246587.db2.gz	SOXKAFNAHIIIQA-DKXRRRNBSA-N	-1	0	374.396	4.964	50	5		FJBARM
Cc1ccc(/C=C(/CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-]	ZINC000033581537	210244967	/nfs/dbraw/zinc/24/49/67/210244967.db2.gz	XEFQYEIZGTWFCR-UVTDQMKNSA-N	-1	0	368.414	4.918	50	5		FJBARM
Cc1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-]	ZINC000006557991	204253151	/nfs/dbraw/zinc/25/31/51/204253151.db2.gz	DXINNPMMBHCJSG-MDWZMJQESA-N	-1	0	354.387	4.528	50	5		FJBARM
COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc([N+](=O)[O-])c1[O-]	ZINC000035593096	571182686	/nfs/dbraw/zinc/18/26/86/571182686.db2.gz	BWPUCNNYQZYRFA-SNAWJCMRSA-N	-1	0	356.403	4.706	50	5		FJBARM
O=[N+]([O-])c1ccc2nc([N-]c3nc4ccccc4nc3Cl)sc2c1	ZINC000016545152	571201366	/nfs/dbraw/zinc/20/13/66/571201366.db2.gz	WZDMLCBCNNXRAV-UHFFFAOYSA-N	-1	0	357.782	4.545	50	5		FJBARM
O=C([O-])/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	ZINC000012336663	570525913	/nfs/dbraw/zinc/52/59/13/570525913.db2.gz	LAMJOEWYKPPTAJ-ZZXKWVIFSA-N	-1	0	368.172	4.578	50	5		FJBARM
O=C([O-])CC/C(=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1	ZINC000005937656	210083640	/nfs/dbraw/zinc/08/36/40/210083640.db2.gz	XULGLVDYWYNFAP-JLHYYAGUSA-N	-1	0	354.387	4.610	50	5		FJBARM
C[C@@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2ccccc2[N+](=O)[O-])C1	ZINC000006586670	204254861	/nfs/dbraw/zinc/25/48/61/204254861.db2.gz	SOXKAFNAHIIIQA-UESPBHMZSA-N	-1	0	374.396	4.964	50	5		FJBARM
O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	ZINC000002032367	210376292	/nfs/dbraw/zinc/37/62/92/210376292.db2.gz	NUFNQYOELLVIPL-UHFFFAOYSA-N	-1	0	361.659	4.758	50	5	endogenous,in-man	FJBARM
CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(CCC(=O)[O-])c-2cc1C	ZINC000043763980	571101200	/nfs/dbraw/zinc/10/12/00/571101200.db2.gz	PUXJFVSSOFFDHC-CLCOLTQESA-N	-1	0	366.461	4.524	50	5	in-vitro	FJBARM
COc1ccc(-c2cc(C(=O)[O-])nc3ccc4ccccc4c32)cc1OC	ZINC000001069701	571145370	/nfs/dbraw/zinc/14/53/70/571145370.db2.gz	QGRKLIDDUPCAJK-UHFFFAOYSA-N	-1	0	359.381	4.770	50	5		FJBARM
CCOc1cc(C(=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000007604187	571283811	/nfs/dbraw/zinc/28/38/11/571283811.db2.gz	GDDLMBFNVVTHSN-UHFFFAOYSA-N	-1	0	371.267	4.503	50	5		FJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Cl)c1[O-]	ZINC000004014131	204117949	/nfs/dbraw/zinc/11/79/49/204117949.db2.gz	MNCDXBIGADXSNN-UHFFFAOYSA-N	-1	0	361.568	4.513	50	5		FJBARM
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Cl)c2ccccc2c1[O-]	ZINC000002841123	571341324	/nfs/dbraw/zinc/34/13/24/571341324.db2.gz	MLIXXTQKHWNRCZ-UHFFFAOYSA-N	-1	0	356.765	4.668	50	5		FJBARM
O=C([O-])/C=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	ZINC000004106727	204121841	/nfs/dbraw/zinc/12/18/41/204121841.db2.gz	IRUSGBYUQMLOHR-QPJJXVBHSA-N	-1	0	353.252	4.504	50	5		FJBARM
COc1ccc(OC)c(-c2cc(C(=O)[O-])c3cc4ccccc4cc3n2)c1	ZINC000003954408	560191771	/nfs/dbraw/zinc/19/17/71/560191771.db2.gz	ZCLXWKXUYMPGDQ-UHFFFAOYSA-N	-1	0	359.381	4.770	50	5	in-vitro	FJBARM
O=C([O-])c1cc([N+](=O)[O-])cc2c1C=Cc1cc(Cl)cc(Cl)c1O2	ZINC000001432625	204007198	/nfs/dbraw/zinc/00/71/98/204007198.db2.gz	DTGNSKYBBXTPTK-UHFFFAOYSA-N	-1	0	352.129	4.876	50	5		FJBARM
CC(C)(C)OC(=O)N[C@@H](Cc1c2ccccc2cc2ccccc21)C(=O)[O-]	ZINC000002567254	570525281	/nfs/dbraw/zinc/52/52/81/570525281.db2.gz	GYXDEFFXDFOZMJ-IBGZPJMESA-N	-1	0	365.429	4.513	50	5		FJBARM
Cc1noc(/C=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)c1[N+](=O)[O-]	ZINC000006825010	210706812	/nfs/dbraw/zinc/70/68/12/210706812.db2.gz	DUSORMOEDFGTJX-QPJJXVBHSA-N	-1	0	374.736	4.673	50	5		FJBARM
Cc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-]	ZINC000005262013	570641091	/nfs/dbraw/zinc/64/10/91/570641091.db2.gz	XEFQYEIZGTWFCR-GXDHUFHOSA-N	-1	0	368.414	4.918	50	5		FJBARM
O=C([O-])CC/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1	ZINC000033719114	208098467	/nfs/dbraw/zinc/09/84/67/208098467.db2.gz	BYLOOVVAVCJDDJ-QBFSEMIESA-N	-1	0	354.387	4.610	50	5		FJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])C1[C@H]2CC/C=C/CC/C=C\CC[C@H]12	ZINC000245380427	527263717	/nfs/dbraw/zinc/26/37/17/527263717.db2.gz	YWCQKKGLXGBROQ-PLCCKUGISA-N	-1	0	356.422	4.568	50	5		FJBARM
O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1	ZINC000003885081	571171202	/nfs/dbraw/zinc/17/12/02/571171202.db2.gz	QPEPMDUUYSZMDB-WYMLVPIESA-N	-1	0	360.369	4.718	50	5		FJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)C1CCCCC1	ZINC000012601110	220012515	/nfs/dbraw/zinc/01/25/15/220012515.db2.gz	YGYOQCZLZPMFQK-UHFFFAOYSA-N	-1	0	374.418	4.540	50	5		FJBARM
COc1cc(/C=C\c2nc3cc(Cl)ccc3s2)cc([N+](=O)[O-])c1[O-]	ZINC000096766110	222129196	/nfs/dbraw/zinc/12/91/96/222129196.db2.gz	KHTUQEOJTAUXKU-DJWKRKHSSA-N	-1	0	362.794	4.743	50	5		FJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])C1[C@@H]2CC/C=C/CC/C=C\CC[C@@H]12	ZINC000245380426	527264172	/nfs/dbraw/zinc/26/41/72/527264172.db2.gz	YWCQKKGLXGBROQ-IMTPOMJSSA-N	-1	0	356.422	4.568	50	5		FJBARM
O=C(Nc1ccc(Cl)cc1Cl)c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000003151759	571345097	/nfs/dbraw/zinc/34/50/97/571345097.db2.gz	PNUGTUCSLJEBCI-UHFFFAOYSA-N	-1	0	361.568	4.513	50	5		FJBARM
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)[N-]c1ccccc1N=C2c1ccccc1	ZINC000004018201	571353959	/nfs/dbraw/zinc/35/39/59/571353959.db2.gz	HQZVBHYPRAXBHZ-UHFFFAOYSA-N	-1	0	360.329	4.729	50	5		FJBARM
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1[O-]	ZINC000004014132	571354022	/nfs/dbraw/zinc/35/40/22/571354022.db2.gz	ABWXQZVOTXJITP-UHFFFAOYSA-N	-1	0	361.568	4.513	50	5		FJBARM
O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1ccccc1[N+](=O)[O-]	ZINC000006338718	219726010	/nfs/dbraw/zinc/72/60/10/219726010.db2.gz	UGFBBKZLHWSANR-WYMLVPIESA-N	-1	0	360.369	4.718	50	5		FJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])[C@H]1[C@@H]2CC/C=C/CC/C=C\CC[C@@H]21	ZINC000245380425	527263282	/nfs/dbraw/zinc/26/32/82/527263282.db2.gz	YWCQKKGLXGBROQ-HZPIBMMSSA-N	-1	0	356.422	4.568	50	5		FJBARM
O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1cccc([N+](=O)[O-])c1	ZINC000003885016	206992666	/nfs/dbraw/zinc/99/26/66/206992666.db2.gz	OBICDYRXQOLKBN-SDNWHVSQSA-N	-1	0	360.369	4.718	50	5		FJBARM
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1[O-]	ZINC000004611017	207032458	/nfs/dbraw/zinc/03/24/58/207032458.db2.gz	AVULBMQWQQWAKG-UHFFFAOYSA-N	-1	0	361.568	4.513	50	5		FJBARM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3ccc(O)cc3)[nH]2)c1	ZINC000000999182	571142141	/nfs/dbraw/zinc/14/21/41/571142141.db2.gz	XJTFMQXMJFNRKX-UHFFFAOYSA-N	-1	0	373.368	4.730	50	5		FJBARM
O=[N+]([O-])c1cc(-c2ncc(C(F)(F)F)cc2Cl)cc(Cl)c1[O-]	ZINC000008873167	571320892	/nfs/dbraw/zinc/32/08/92/571320892.db2.gz	JNDVPPGGEIGZLD-UHFFFAOYSA-N	-1	0	353.083	4.688	50	5		FJBARM
COc1cc(/C=C\c2nc3cc(C)c(C)cc3s2)cc([N+](=O)[O-])c1[O-]	ZINC000096767226	571336333	/nfs/dbraw/zinc/33/63/33/571336333.db2.gz	BWPUCNNYQZYRFA-PLNGDYQASA-N	-1	0	356.403	4.706	50	5		FJBARM
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000016101890	220178770	/nfs/dbraw/zinc/17/87/70/220178770.db2.gz	PZYSPPIZEWHDCR-UHFFFAOYSA-N	-1	0	361.568	4.513	50	5		FJBARM
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000016101892	220178817	/nfs/dbraw/zinc/17/88/17/220178817.db2.gz	PGSFRRQICDSXLP-UHFFFAOYSA-N	-1	0	361.568	4.513	50	5		FJBARM
COc1c(CC=C(C)C)c([O-])cc2oc(=O)c3c4ccc(O)cc4oc3c21	ZINC000013130921	560090965	/nfs/dbraw/zinc/09/09/65/560090965.db2.gz	LWESBHWAOZORCQ-UHFFFAOYSA-N	-1	0	366.369	4.621	50	5	endogenous,in-man	FJBARM
C[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2ccccc2[N+](=O)[O-])C1	ZINC000006588111	207147038	/nfs/dbraw/zinc/14/70/38/207147038.db2.gz	SOXKAFNAHIIIQA-MLJWKTOOSA-N	-1	0	374.396	4.964	50	5		FJBARM
O=C([O-])c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)CC1CCCC1	ZINC000012601114	207401709	/nfs/dbraw/zinc/40/17/09/207401709.db2.gz	BIORCPZFMZQFKT-UHFFFAOYSA-N	-1	0	374.418	4.540	50	5		FJBARM
O=c1c2sc3ccc([N+](=O)[O-])cc3c2[n-]c(=S)n1C1CCCCC1	ZINC000102724033	570835999	/nfs/dbraw/zinc/83/59/99/570835999.db2.gz	XOCLUAYHDPVBQP-UHFFFAOYSA-N	-1	0	361.448	4.687	50	5		FJBARM
COc1cc(/C=C/c2nc3cc(Cl)ccc3s2)cc([N+](=O)[O-])c1[O-]	ZINC000035587925	208132512	/nfs/dbraw/zinc/13/25/12/208132512.db2.gz	KHTUQEOJTAUXKU-GORDUTHDSA-N	-1	0	362.794	4.743	50	5		FJBARM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]21	ZINC000245380424	527263134	/nfs/dbraw/zinc/26/31/34/527263134.db2.gz	YWCQKKGLXGBROQ-HIVMJAFUSA-N	-1	0	356.422	4.568	50	5		FJBARM
Cn1ncc2c1nc1c3ccc(O)cc3oc1c2-c1ccc(O)c(Cl)c1	ZINC000252489021	571319640	/nfs/dbraw/zinc/31/96/40/571319640.db2.gz	JDUBWSVNUBOOIN-UHFFFAOYSA-N	-1	0	365.776	4.599	50	5		FJBARM