smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOCC(=O)[N-]N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000004528566	204144078	/nfs/dbraw/zinc/14/40/78/204144078.db2.gz	ILHFXEIFVHJZPM-YRNVUSSQSA-N	-1	3	351.340	1.699	50	5		FDBAHM
CCOc1c([O-])ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)c1[N+](=O)[O-]	ZINC000001159646	263143376	/nfs/dbraw/zinc/14/33/76/263143376.db2.gz	RGHVIEKNOWIWMT-NSHDSACASA-N	-1	3	351.315	1.500	50	5		FDBAHM
C[C@H](O)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000084637292	571093705	/nfs/dbraw/zinc/09/37/05/571093705.db2.gz	FWYINBOJAWCPGR-ZETCQYMHSA-N	-1	3	353.194	1.407	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@H](CC(C)C)C(=O)N(C)C	ZINC000046034980	206080434	/nfs/dbraw/zinc/08/04/34/206080434.db2.gz	JYIFJIZQCCSTPM-GFCCVEGCSA-N	-1	3	357.432	1.684	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc2c(c1)OCCO2	ZINC000016085913	206317191	/nfs/dbraw/zinc/31/71/91/206317191.db2.gz	LYPFPOIIIOOOFY-UHFFFAOYSA-N	-1	3	350.352	1.845	50	5		FDBAHM
Nc1nc(NCCOCCO)nc([N-]c2ccccc2F)c1[N+](=O)[O-]	ZINC000005054748	204187859	/nfs/dbraw/zinc/18/78/59/204187859.db2.gz	JCPPDKNLYWMWDH-UHFFFAOYSA-N	-1	3	352.326	1.271	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@H](CC(C)C)C(=O)N(C)C	ZINC000046034979	206079871	/nfs/dbraw/zinc/07/98/71/206079871.db2.gz	JYIFJIZQCCSTPM-LBPRGKRZSA-N	-1	3	357.432	1.684	50	5		FDBAHM
COc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000103573434	206234937	/nfs/dbraw/zinc/23/49/37/206234937.db2.gz	YMLWYIJFKFJQDM-GDBMZVCRSA-N	-1	3	367.317	1.896	50	5		FDBAHM
COc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000103573434	206234940	/nfs/dbraw/zinc/23/49/40/206234940.db2.gz	YMLWYIJFKFJQDM-GDBMZVCRSA-N	-1	3	367.317	1.896	50	5		FDBAHM
O=C1[N-]N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]12)C31CC1	ZINC000004380277	518296072	/nfs/dbraw/zinc/29/60/72/518296072.db2.gz	VXATYHIRCKFCEU-DJBIQUGXSA-N	-1	3	370.321	1.709	50	5		FDBAHM
CCOC(=O)N1CCC([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000016088718	518743063	/nfs/dbraw/zinc/74/30/63/518743063.db2.gz	MVYOSBFXOOZVOA-UHFFFAOYSA-N	-1	3	357.388	1.494	50	5		FDBAHM
COc1ccc(CNC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2[O-])cc1	ZINC000096012724	525120798	/nfs/dbraw/zinc/12/07/98/525120798.db2.gz	HMRZWSBWHYFPDJ-UHFFFAOYSA-N	-1	3	360.322	1.782	50	5		FDBAHM
O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)N1NC=C[C@]1([O-])C(F)(F)F	ZINC000006828416	204275078	/nfs/dbraw/zinc/27/50/78/204275078.db2.gz	PBYFIZKXSMSDJK-VIFPVBQESA-N	-1	3	355.660	1.304	50	5		FDBAHM
O=C([O-])c1ccccc1C(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1	ZINC000005093802	518331284	/nfs/dbraw/zinc/33/12/84/518331284.db2.gz	AACVSJWFFWHLJA-UHFFFAOYSA-N	-1	3	355.350	1.934	50	5		FDBAHM
Cc1ccc(C(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002991005	219480716	/nfs/dbraw/zinc/48/07/16/219480716.db2.gz	FQAZKQDIHLWWJG-UHFFFAOYSA-N	-1	3	363.395	1.612	50	5		FDBAHM
Cc1c([N+](=O)[O-])cc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1[N+](=O)[O-]	ZINC000003306591	204090159	/nfs/dbraw/zinc/09/01/59/204090159.db2.gz	SFVNWSPPKKKZFK-UHFFFAOYSA-N	-1	3	370.277	1.947	50	5		FDBAHM
Cc1nn(C[C@@H](C)C(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-]	ZINC000006921010	518393121	/nfs/dbraw/zinc/39/31/21/518393121.db2.gz	VESBHTANAUGEOL-JMCQJSRRSA-N	-1	3	363.296	1.513	50	5		FDBAHM
Cn1c2ccccc2s/c1=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000025691906	519076732	/nfs/dbraw/zinc/07/67/32/519076732.db2.gz	CDSKWDVWXFDYBE-PFONDFGASA-N	-1	3	364.408	1.942	50	5		FDBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]Cc1ccc2c(c1)OCO2	ZINC000030493470	519369780	/nfs/dbraw/zinc/36/97/80/519369780.db2.gz	XWVRYHQPWLHYSY-UHFFFAOYSA-N	-1	3	366.351	1.811	50	5		FDBAHM
COc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000100898162	525217244	/nfs/dbraw/zinc/21/72/44/525217244.db2.gz	YMLWYIJFKFJQDM-ZBFHGGJFSA-N	-1	3	367.317	1.896	50	5		FDBAHM
CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC(C)(C)C	ZINC000001893977	206151166	/nfs/dbraw/zinc/15/11/66/206151166.db2.gz	QYXQLPBPXAAUQC-ZDUSSCGKSA-N	-1	3	357.432	1.812	50	5		FDBAHM
COc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000103573420	206234297	/nfs/dbraw/zinc/23/42/97/206234297.db2.gz	YMLWYIJFKFJQDM-HOCLYGCPSA-N	-1	3	367.317	1.896	50	5		FDBAHM
COc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1	ZINC000103573420	206234302	/nfs/dbraw/zinc/23/43/02/206234302.db2.gz	YMLWYIJFKFJQDM-HOCLYGCPSA-N	-1	3	367.317	1.896	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H]1COc2ccccc2O1	ZINC000028914334	519256118	/nfs/dbraw/zinc/25/61/18/519256118.db2.gz	IQTOCRIFHPIJTA-LLVKDONJSA-N	-1	3	350.352	1.713	50	5		FDBAHM
CC[C@@H](C(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F)n1nc([N+](=O)[O-])cc1C	ZINC000006554830	204254058	/nfs/dbraw/zinc/25/40/58/204254058.db2.gz	XIOSSPNALAOHAC-JOYOIKCWSA-N	-1	3	363.296	1.910	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc2c(c1)OCO2	ZINC000023143660	518933757	/nfs/dbraw/zinc/93/37/57/518933757.db2.gz	HOYUWUWUKLWKHM-UHFFFAOYSA-N	-1	3	366.351	1.681	50	5		FDBAHM
CCOc1c([O-])ccc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC)c1[N+](=O)[O-]	ZINC000001136736	518226579	/nfs/dbraw/zinc/22/65/79/518226579.db2.gz	JHMDXHRZHCUNQQ-GFCCVEGCSA-N	-1	3	365.342	1.842	50	5		FDBAHM
CS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2cccc([N+](=O)[O-])c2)n1	ZINC000008868376	518490087	/nfs/dbraw/zinc/49/00/87/518490087.db2.gz	SBSLCVTYRXKTPF-UHFFFAOYSA-N	-1	3	356.747	1.694	50	5		FDBAHM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1nnc2ccccn21	ZINC000079075348	523699863	/nfs/dbraw/zinc/69/98/63/523699863.db2.gz	AJHUVFQERCLBNS-UHFFFAOYSA-N	-1	3	363.355	1.125	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H]1COC2(CCCCC2)O1	ZINC000007595549	518426278	/nfs/dbraw/zinc/42/62/78/518426278.db2.gz	ZOYFWYAAOOWRGP-LBPRGKRZSA-N	-1	3	356.400	1.949	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCN1C[C@@H](C)O[C@H](C)C1	ZINC000046033971	209328351	/nfs/dbraw/zinc/32/83/51/209328351.db2.gz	IOBUKYJAZAEWGY-ZIAGYGMSSA-N	-1	3	371.459	1.681	50	5		FDBAHM
COc1ccc(OCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000015357845	518718798	/nfs/dbraw/zinc/71/87/98/518718798.db2.gz	HRMNJHNEKNXFND-UHFFFAOYSA-N	-1	3	352.368	1.961	50	5		FDBAHM
O=C(NC[C@H](c1ccccc1)N1CCCC1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000023740926	518963853	/nfs/dbraw/zinc/96/38/53/518963853.db2.gz	FOKMTJJFCXIPFS-MRXNPFEDSA-N	-1	3	356.382	1.850	50	5		FDBAHM
C[C@@H](O)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000084637294	571093735	/nfs/dbraw/zinc/09/37/35/571093735.db2.gz	FWYINBOJAWCPGR-SSDOTTSWSA-N	-1	3	353.194	1.407	50	5		FDBAHM
COc1ccc(S(=O)(=O)[N-]C[C@@H](C)C(=O)OC(C)C)c([N+](=O)[O-])c1	ZINC000072307406	522210923	/nfs/dbraw/zinc/21/09/23/522210923.db2.gz	FRARPKJSCHCZHX-SNVBAGLBSA-N	-1	3	360.388	1.469	50	5		FDBAHM
CN(C)CC(=O)Nc1ccc(NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)cc1	ZINC000170600708	525640038	/nfs/dbraw/zinc/64/00/38/525640038.db2.gz	VXNFZECLMVETAZ-UHFFFAOYSA-N	-1	3	359.342	1.448	50	5		FDBAHM
Cc1ccc(-n2c(=O)c3ccc4c(=O)[n-]c(=O)c5ccc(c2=O)c3c45)cc1	ZINC000004095296	207001211	/nfs/dbraw/zinc/00/12/11/207001211.db2.gz	NBRDAAKBSWNKRO-UHFFFAOYSA-N	-1	3	356.337	1.890	50	5		FDBAHM
Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1[N+](=O)[O-]	ZINC000024261467	518984518	/nfs/dbraw/zinc/98/45/18/518984518.db2.gz	JWIFLPFOXWSHDZ-UHFFFAOYSA-N	-1	3	364.339	1.309	50	5		FDBAHM
Cn1c2ccccc2s/c1=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000004773329	207048732	/nfs/dbraw/zinc/04/87/32/207048732.db2.gz	AXRZTHAJQALJHG-PFONDFGASA-N	-1	3	364.408	1.942	50	5		FDBAHM
CC(C)(C)OC(=O)[C@](C)(O)C[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000095943745	209088739	/nfs/dbraw/zinc/08/87/39/209088739.db2.gz	UNSCAJUWVAYDOZ-OAHLLOKOSA-N	-1	3	374.415	1.107	50	5		FDBAHM
COc1ccccc1-n1c([O-])c2onc(-c3ccc([N+](=O)[O-])cc3)c2c1O	ZINC000103975771	525383078	/nfs/dbraw/zinc/38/30/78/525383078.db2.gz	CLNZFHSJWMAOSN-HOCLYGCPSA-N	-1	3	367.317	1.896	50	5		FDBAHM
CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000000951797	518224107	/nfs/dbraw/zinc/22/41/07/518224107.db2.gz	FZZPZBPYHYQDSE-LBPRGKRZSA-N	-1	3	372.337	1.366	50	5		FDBAHM
CCOC(=O)C(C)(C)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000004670120	207037324	/nfs/dbraw/zinc/03/73/24/207037324.db2.gz	VDZKMANFELKELL-UHFFFAOYSA-N	-1	3	350.780	1.868	50	5		FDBAHM
CC(C)[C@@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1	ZINC000012753083	518631870	/nfs/dbraw/zinc/63/18/70/518631870.db2.gz	PBWYVZJVBOLLSJ-CQSZACIVSA-N	-1	3	357.432	1.230	50	5		FDBAHM
CNc1ccc([N+](=O)[O-])cc1C(=O)NCCNC(=O)c1ccc([O-])cc1	ZINC000053741755	221048578	/nfs/dbraw/zinc/04/85/78/221048578.db2.gz	KONKEAQUQGPWHT-UHFFFAOYSA-N	-1	3	358.354	1.502	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]Cc1cccnc1-n1cccn1	ZINC000040105649	519640458	/nfs/dbraw/zinc/64/04/58/519640458.db2.gz	KPCNTFNUQCSDJS-UHFFFAOYSA-N	-1	3	373.394	1.962	50	5		FDBAHM
O=C(Nc1ccc(-n2cncn2)nc1)c1n[n-]c2ccc([N+](=O)[O-])cc21	ZINC000045342017	522074774	/nfs/dbraw/zinc/07/47/74/522074774.db2.gz	PIERPYMMSGRAPX-UHFFFAOYSA-N	-1	3	350.298	1.699	50	5		FDBAHM
Cc1ccc(S(=O)(=O)[N-]Cc2nnc3n2CCCC3)c([N+](=O)[O-])c1	ZINC000170613252	525644131	/nfs/dbraw/zinc/64/41/31/525644131.db2.gz	HIYVWEYZTJMOMF-UHFFFAOYSA-N	-1	3	351.388	1.310	50	5		FDBAHM
O=C(Cc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1)N1CCCC1	ZINC000001132779	210323353	/nfs/dbraw/zinc/32/33/53/210323353.db2.gz	IYCSJAJYPPZYIL-UHFFFAOYSA-N	-1	3	361.383	1.864	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1nnnn1C1CCCCC1	ZINC000010594673	518541355	/nfs/dbraw/zinc/54/13/55/518541355.db2.gz	XWVSXSBUUMFLJG-UHFFFAOYSA-N	-1	3	366.403	1.565	50	5		FDBAHM
O=[N+]([O-])c1ccc(NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000009720978	518513950	/nfs/dbraw/zinc/51/39/50/518513950.db2.gz	QGWVSKURPVRKIZ-UHFFFAOYSA-N	-1	3	366.355	1.893	50	5		FDBAHM
COC(=O)c1cc([N-]C(=O)c2nn(C)cc2[N+](=O)[O-])cc(C(=O)OC)c1	ZINC000001074148	210312682	/nfs/dbraw/zinc/31/26/82/210312682.db2.gz	SUQPTDQGEROLGE-UHFFFAOYSA-N	-1	3	362.298	1.154	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@](C)(C(N)=O)c1ccccc1	ZINC000058158628	221100724	/nfs/dbraw/zinc/10/07/24/221100724.db2.gz	ZDPKQSJZCGJNEW-MRXNPFEDSA-N	-1	3	363.395	1.582	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H]1COC2(CCCCC2)O1	ZINC000007595545	518426847	/nfs/dbraw/zinc/42/68/47/518426847.db2.gz	ZOYFWYAAOOWRGP-GFCCVEGCSA-N	-1	3	356.400	1.949	50	5		FDBAHM
CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)S1	ZINC000002461344	518242136	/nfs/dbraw/zinc/24/21/36/518242136.db2.gz	OMXDREQGNMGVMI-LBPRGKRZSA-N	-1	3	352.328	1.325	50	5		FDBAHM
NC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	ZINC000009515888	518507966	/nfs/dbraw/zinc/50/79/66/518507966.db2.gz	HNCIRFUVPPXFLZ-ZDUSSCGKSA-N	-1	3	369.786	1.753	50	5		FDBAHM
C[C@@H](CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)N1CCc2ccccc2C1	ZINC000025637468	519074241	/nfs/dbraw/zinc/07/42/41/519074241.db2.gz	SHFBDHRANWZNQZ-LBPRGKRZSA-N	-1	3	356.382	1.872	50	5		FDBAHM
Cc1cc2nc3c(=O)[nH]c(=S)[n-]c3nc2cc1NC(=O)C(F)(F)F	ZINC000015974645	211151601	/nfs/dbraw/zinc/15/16/01/211151601.db2.gz	JAXKSNSYGBMZPH-UHFFFAOYSA-N	-1	3	355.301	1.964	50	5		FDBAHM
COc1ccc(Cn2cc(Br)c(=O)[n-]c2=O)cc1[N+](=O)[O-]	ZINC000001128797	518227289	/nfs/dbraw/zinc/22/72/89/518227289.db2.gz	QZCKFXKZLQVPSO-UHFFFAOYSA-N	-1	3	356.132	1.264	50	5		FDBAHM
COc1ccccc1-n1c([O-])c2onc(-c3ccc([N+](=O)[O-])cc3)c2c1O	ZINC000103975784	222347161	/nfs/dbraw/zinc/34/71/61/222347161.db2.gz	CLNZFHSJWMAOSN-GDBMZVCRSA-N	-1	3	367.317	1.896	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1Cn1cncn1	ZINC000026862901	519142763	/nfs/dbraw/zinc/14/27/63/519142763.db2.gz	XIHUPJSJLPJYFE-UHFFFAOYSA-N	-1	3	373.394	1.713	50	5		FDBAHM
Cc1nn(C[C@H](C)C(=O)N2NC=C[C@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-]	ZINC000006921018	518393074	/nfs/dbraw/zinc/39/30/74/518393074.db2.gz	VESBHTANAUGEOL-MADCSZMMSA-N	-1	3	363.296	1.513	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccnc1-n1cccn1	ZINC000032916385	519551423	/nfs/dbraw/zinc/55/14/23/519551423.db2.gz	HBSJJDYMPCZDJS-UHFFFAOYSA-N	-1	3	359.367	1.654	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CC(C)(C)N1CCOCC1	ZINC000046033692	522207387	/nfs/dbraw/zinc/20/73/87/522207387.db2.gz	ORUJRYTYNXQJJJ-UHFFFAOYSA-N	-1	3	357.432	1.292	50	5		FDBAHM
O=[N+]([O-])c1ccc(O[N-]S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000003118387	518259860	/nfs/dbraw/zinc/25/98/60/518259860.db2.gz	FXLHKSNMWDNZPM-UHFFFAOYSA-N	-1	3	357.275	1.914	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@H](C)c1nnc2ccccn21	ZINC000075107093	221573361	/nfs/dbraw/zinc/57/33/61/221573361.db2.gz	BPVLFUBZPRKGHQ-NSHDSACASA-N	-1	3	361.383	1.985	50	5		FDBAHM
CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)S1	ZINC000002461342	518241740	/nfs/dbraw/zinc/24/17/40/518241740.db2.gz	OMXDREQGNMGVMI-GFCCVEGCSA-N	-1	3	352.328	1.325	50	5		FDBAHM
COc1nn([C@@H](C)C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000005950534	518359614	/nfs/dbraw/zinc/35/96/14/518359614.db2.gz	MHLDSXWEAMJATC-WRWORJQWSA-N	-1	3	365.268	1.220	50	5		FDBAHM
CC[C@H](C(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F)n1nc([N+](=O)[O-])cc1C	ZINC000006555266	518377081	/nfs/dbraw/zinc/37/70/81/518377081.db2.gz	XIOSSPNALAOHAC-BXKDBHETSA-N	-1	3	363.296	1.910	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@H](C)c1nnc2ccccn21	ZINC000075107095	522879043	/nfs/dbraw/zinc/87/90/43/522879043.db2.gz	BPVLFUBZPRKGHQ-LLVKDONJSA-N	-1	3	361.383	1.985	50	5		FDBAHM
O=c1[n-]c(=O)c2ccc3c(=O)n(-c4ccc(O)cc4)c(=O)c4ccc1c2c43	ZINC000227116814	537569672	/nfs/dbraw/zinc/56/96/72/537569672.db2.gz	OZKHZECLSAEQEL-UHFFFAOYSA-N	-1	3	358.309	1.287	50	5		FDBAHM
COc1ccc(S(=O)(=O)[N-]C[C@H](C)C(=O)OC(C)C)c([N+](=O)[O-])c1	ZINC000072307405	522210906	/nfs/dbraw/zinc/21/09/06/522210906.db2.gz	FRARPKJSCHCZHX-JTQLQIEISA-N	-1	3	360.388	1.469	50	5		FDBAHM
C[C@@]1(c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)NC(=O)[N-]C1=O	ZINC000047167134	522462448	/nfs/dbraw/zinc/46/24/48/522462448.db2.gz	KJBIWHKYQRKOSN-KRWDZBQOSA-N	-1	3	354.322	1.902	50	5		FDBAHM
COc1ccc(S(=O)(=O)NN=c2nc(C)cc(C)[n-]2)cc1[N+](=O)[O-]	ZINC000015934614	220172521	/nfs/dbraw/zinc/17/25/21/220172521.db2.gz	NTZQBPTZXLIUQG-UHFFFAOYSA-N	-1	3	353.360	1.316	50	5		FDBAHM
O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)N1NC=C[C@@]1([O-])C(F)(F)F	ZINC000006828414	518387452	/nfs/dbraw/zinc/38/74/52/518387452.db2.gz	PBYFIZKXSMSDJK-SECBINFHSA-N	-1	3	355.660	1.304	50	5		FDBAHM
CCN1CCN(c2nc([N-]c3ccccc3F)nc(N)c2[N+](=O)[O-])CC1	ZINC000017250513	518779877	/nfs/dbraw/zinc/77/98/77/518779877.db2.gz	KROYYUJNZLDCKH-UHFFFAOYSA-N	-1	3	361.381	1.992	50	5		FDBAHM
C[C@@]1(c2cccc(NC(=O)c3ccccc3[N+](=O)[O-])c2)NC(=O)[N-]C1=O	ZINC000040118479	519640634	/nfs/dbraw/zinc/64/06/34/519640634.db2.gz	QMQCACUPFYTFPY-KRWDZBQOSA-N	-1	3	354.322	1.902	50	5		FDBAHM
Cc1nn(C[C@@H](C)C(=O)N2NC=C[C@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-]	ZINC000006921012	518393330	/nfs/dbraw/zinc/39/33/30/518393330.db2.gz	VESBHTANAUGEOL-KRTXAFLBSA-N	-1	3	363.296	1.513	50	5		FDBAHM
Cc1nn(C[C@H](C)C(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-]	ZINC000006921016	518393643	/nfs/dbraw/zinc/39/36/43/518393643.db2.gz	VESBHTANAUGEOL-JVXZTZIISA-N	-1	3	363.296	1.513	50	5		FDBAHM
CC(C)(C)n1ncc2c1ncn([N-]C(=O)c1ccc([N+](=O)[O-])cc1)c2=O	ZINC000010250824	518530725	/nfs/dbraw/zinc/53/07/25/518530725.db2.gz	UGVLTQAKHUXWGO-UHFFFAOYSA-N	-1	3	356.342	1.640	50	5		FDBAHM
C[C@]1(c2cccc(NC(=O)c3ccccc3[N+](=O)[O-])c2)NC(=O)[N-]C1=O	ZINC000040118480	519640930	/nfs/dbraw/zinc/64/09/30/519640930.db2.gz	QMQCACUPFYTFPY-QGZVFWFLSA-N	-1	3	354.322	1.902	50	5		FDBAHM
Cc1cn2c(n1)CC[C@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])C2	ZINC000089688878	524522386	/nfs/dbraw/zinc/52/23/86/524522386.db2.gz	NZWJITODDYNKOY-LBPRGKRZSA-N	-1	3	350.400	1.701	50	5		FDBAHM
O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCCC1	ZINC000002828649	219469164	/nfs/dbraw/zinc/46/91/64/219469164.db2.gz	WRQGXWVGUOLZCL-UHFFFAOYSA-N	-1	3	356.404	1.069	50	5		FDBAHM
CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC(C)(C)C	ZINC000001893980	518236516	/nfs/dbraw/zinc/23/65/16/518236516.db2.gz	QYXQLPBPXAAUQC-CYBMUJFWSA-N	-1	3	357.432	1.812	50	5		FDBAHM
NC(=O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	ZINC000009515890	518508605	/nfs/dbraw/zinc/50/86/05/518508605.db2.gz	HNCIRFUVPPXFLZ-CYBMUJFWSA-N	-1	3	369.786	1.753	50	5		FDBAHM
COc1cccc(OCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000003067853	204076570	/nfs/dbraw/zinc/07/65/70/204076570.db2.gz	ZSGMUCFKOUZWEM-UHFFFAOYSA-N	-1	3	352.368	1.961	50	5		FDBAHM
O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000003306749	204090336	/nfs/dbraw/zinc/09/03/36/204090336.db2.gz	XFMYXTDIUSTCAA-UHFFFAOYSA-N	-1	3	356.250	1.639	50	5		FDBAHM
CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000000940020	518223656	/nfs/dbraw/zinc/22/36/56/518223656.db2.gz	DDSCVQOFIYLIRF-GFCCVEGCSA-N	-1	3	372.337	1.366	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@H]1CS(=O)(=O)c2ccccc21	ZINC000084579234	524317108	/nfs/dbraw/zinc/31/71/08/524317108.db2.gz	YIRXQGACKIJAME-NSHDSACASA-N	-1	3	368.392	1.402	50	5		FDBAHM
CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2[nH]c(=O)[n-]c(=O)c12	ZINC000005625436	204218152	/nfs/dbraw/zinc/21/81/52/204218152.db2.gz	WIOWEACCYSXJDY-UHFFFAOYSA-N	-1	3	356.294	1.363	50	5		FDBAHM
COc1nn([C@@H](C)C(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000005950544	204232319	/nfs/dbraw/zinc/23/23/19/204232319.db2.gz	MHLDSXWEAMJATC-CPCISQLKSA-N	-1	3	365.268	1.220	50	5		FDBAHM
Cc1ccc(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c([O-])c1	ZINC000007960385	518446153	/nfs/dbraw/zinc/44/61/53/518446153.db2.gz	SEFRWVWWLQAZOB-UHFFFAOYSA-N	-1	3	357.322	1.973	50	5		FDBAHM
CC[C@@H](C(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F)n1nc([N+](=O)[O-])cc1C	ZINC000006554840	204253796	/nfs/dbraw/zinc/25/37/96/204253796.db2.gz	XIOSSPNALAOHAC-CABZTGNLSA-N	-1	3	363.296	1.910	50	5		FDBAHM
CCOc1c([O-])ccc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC)c1[N+](=O)[O-]	ZINC000001136735	518227599	/nfs/dbraw/zinc/22/75/99/518227599.db2.gz	JHMDXHRZHCUNQQ-LBPRGKRZSA-N	-1	3	365.342	1.842	50	5		FDBAHM
O=C([N-]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000002897835	204065941	/nfs/dbraw/zinc/06/59/41/204065941.db2.gz	BOADJYDFIYWQMC-UHFFFAOYSA-N	-1	3	356.250	1.444	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1nnnn1-c1ccccc1	ZINC000009571182	518509627	/nfs/dbraw/zinc/50/96/27/518509627.db2.gz	WKELLMNGGFYVHX-UHFFFAOYSA-N	-1	3	360.355	1.049	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H]1COc2ccccc2O1	ZINC000028914336	519256576	/nfs/dbraw/zinc/25/65/76/519256576.db2.gz	IQTOCRIFHPIJTA-NSHDSACASA-N	-1	3	350.352	1.713	50	5		FDBAHM
O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)N1CCNC1=O	ZINC000062001457	522506812	/nfs/dbraw/zinc/50/68/12/522506812.db2.gz	DEPOACJRWNBMHE-UHFFFAOYSA-N	-1	3	354.318	1.582	50	5	biogenic	FDBAHM
O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)N1CCNC1=O	ZINC000062001457	522506826	/nfs/dbraw/zinc/50/68/26/522506826.db2.gz	DEPOACJRWNBMHE-UHFFFAOYSA-N	-1	3	354.318	1.582	50	5	biogenic	FDBAHM
CC(C)(C)OC(=O)[C@@](C)(O)C[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000095943746	525109875	/nfs/dbraw/zinc/10/98/75/525109875.db2.gz	UNSCAJUWVAYDOZ-HNNXBMFYSA-N	-1	3	374.415	1.107	50	5		FDBAHM
COc1cc([C@H]2NC(=N)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1[O-]	ZINC000009318938	204363971	/nfs/dbraw/zinc/36/39/71/204363971.db2.gz	LLSCBDZEBXYCBN-AWEZNQCLSA-N	-1	3	354.326	1.755	50	5		FDBAHM
Cc1c(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003306888	204090027	/nfs/dbraw/zinc/09/00/27/204090027.db2.gz	LKMWNOCTMRTJDW-UHFFFAOYSA-N	-1	3	370.277	1.947	50	5		FDBAHM
COc1cc([C@@H]2NC(=N)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1[O-]	ZINC000009318934	204363574	/nfs/dbraw/zinc/36/35/74/204363574.db2.gz	LLSCBDZEBXYCBN-CQSZACIVSA-N	-1	3	354.326	1.755	50	5		FDBAHM
CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000000951798	518224162	/nfs/dbraw/zinc/22/41/62/518224162.db2.gz	FZZPZBPYHYQDSE-GFCCVEGCSA-N	-1	3	372.337	1.366	50	5		FDBAHM
Cc1cc(C)n2nc(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2n1	ZINC000015936410	518739781	/nfs/dbraw/zinc/73/97/81/518739781.db2.gz	HTBMSAIRPNKZHB-UHFFFAOYSA-N	-1	3	362.371	1.128	50	5		FDBAHM
NC(=O)COc1cccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)c1	ZINC000040070143	519639515	/nfs/dbraw/zinc/63/95/15/519639515.db2.gz	SMOGMMWVPQTPJT-UHFFFAOYSA-N	-1	3	355.310	1.588	50	5		FDBAHM
CS(=O)(=O)[N-]c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-]	ZINC000024881095	519020360	/nfs/dbraw/zinc/02/03/60/519020360.db2.gz	JIBAVXPAYFTXPH-UHFFFAOYSA-N	-1	3	365.367	1.984	50	5		FDBAHM
O=[N+]([O-])c1ccc(N2CCC([N-]S(=O)(=O)c3cccs3)CC2)nc1	ZINC000030772723	519393541	/nfs/dbraw/zinc/39/35/41/519393541.db2.gz	ZEQFEVAKFIQTBH-UHFFFAOYSA-N	-1	3	368.440	1.999	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccc(-c2nc[nH]n2)c1	ZINC000072289862	522206179	/nfs/dbraw/zinc/20/61/79/522206179.db2.gz	GKROTZJXFUEQHO-UHFFFAOYSA-N	-1	3	359.367	1.858	50	5		FDBAHM
COC(=O)c1ccc(S(=O)(=O)[N-]CCc2ccccn2)c([N+](=O)[O-])c1	ZINC000032770550	208040755	/nfs/dbraw/zinc/04/07/55/208040755.db2.gz	GPNFWGKZTLDOIC-UHFFFAOYSA-N	-1	3	365.367	1.297	50	5		FDBAHM
O=c1cc(CO)oc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1[O-]	ZINC000057318506	136128639	/nfs/dbraw/zinc/12/86/39/136128639.db2.gz	IFQQVBBJJRNTOD-UHFFFAOYSA-N	-1	3	361.354	1.068	50	5		FDBAHM
C[C@]1(c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)NC(=O)[N-]C1=O	ZINC000047167135	209329514	/nfs/dbraw/zinc/32/95/14/209329514.db2.gz	KJBIWHKYQRKOSN-QGZVFWFLSA-N	-1	3	354.322	1.902	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCN1C[C@H](C)O[C@@H](C)C1	ZINC000046033972	209328912	/nfs/dbraw/zinc/32/89/12/209328912.db2.gz	IOBUKYJAZAEWGY-KBPBESRZSA-N	-1	3	371.459	1.681	50	5		FDBAHM
C[C@@H]1COCCN1CC[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000095948172	209088776	/nfs/dbraw/zinc/08/87/76/209088776.db2.gz	VAMSYQRFGIIYLY-SNVBAGLBSA-N	-1	3	363.823	1.247	50	5		FDBAHM
Cc1cn2c(n1)CC[C@@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])C2	ZINC000089688877	524521653	/nfs/dbraw/zinc/52/16/53/524521653.db2.gz	NZWJITODDYNKOY-GFCCVEGCSA-N	-1	3	350.400	1.701	50	5		FDBAHM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCCN2CCOCC2)c1	ZINC000019619462	209611119	/nfs/dbraw/zinc/61/11/19/209611119.db2.gz	PCSSFFYEYGYCHI-UHFFFAOYSA-N	-1	3	363.823	1.249	50	5		FDBAHM
CN1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1	ZINC000004087213	518284696	/nfs/dbraw/zinc/28/46/96/518284696.db2.gz	AZIFLKKAEAXHHW-UHFFFAOYSA-N	-1	3	350.356	1.588	50	5		FDBAHM
C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)CCN1	ZINC000004807948	518313302	/nfs/dbraw/zinc/31/33/02/518313302.db2.gz	VNFBEBCTJJHBOE-JTQLQIEISA-N	-1	3	372.381	1.741	50	5		FDBAHM
CCN1CCN(c2nc(N)c([N+](=O)[O-])c([N-]c3ccccc3F)n2)CC1	ZINC000005025473	518326910	/nfs/dbraw/zinc/32/69/10/518326910.db2.gz	ANQBOEGLNGYETE-UHFFFAOYSA-N	-1	3	361.381	1.992	50	5		FDBAHM
CCNC(=O)COc1ccc(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1	ZINC000025651527	519075739	/nfs/dbraw/zinc/07/57/39/519075739.db2.gz	NOACKFFKFCHQRV-UHFFFAOYSA-N	-1	3	360.326	1.050	50	5		FDBAHM
CCOC(=O)C[C@](C)(O)C[N-]S(=O)(=O)c1c(C)c(C)ccc1[N+](=O)[O-]	ZINC000096008946	209095392	/nfs/dbraw/zinc/09/53/92/209095392.db2.gz	YWUMUZQTTVOQQV-HNNXBMFYSA-N	-1	3	374.415	1.194	50	5		FDBAHM
O=C1[N-]N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]12)C31CC1	ZINC000004380276	518296813	/nfs/dbraw/zinc/29/68/13/518296813.db2.gz	VXATYHIRCKFCEU-GIFSMMMISA-N	-1	3	370.321	1.709	50	5		FDBAHM
CN(C)C(=O)COc1ccc(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1	ZINC000025657463	519075492	/nfs/dbraw/zinc/07/54/92/519075492.db2.gz	VDHVXDPSWCCUHO-UHFFFAOYSA-N	-1	3	360.326	1.002	50	5		FDBAHM
O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000003065010	518257473	/nfs/dbraw/zinc/25/74/73/518257473.db2.gz	KWEYIUVHVLQWDD-UHFFFAOYSA-N	-1	3	356.250	1.639	50	5		FDBAHM
C[C@H]1COCCN1CC[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000095948173	209087726	/nfs/dbraw/zinc/08/77/26/209087726.db2.gz	VAMSYQRFGIIYLY-JTQLQIEISA-N	-1	3	363.823	1.247	50	5		FDBAHM
O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1[O-]	ZINC000002368128	518240207	/nfs/dbraw/zinc/24/02/07/518240207.db2.gz	VKHQVPZWXOWOOL-UHFFFAOYSA-N	-1	3	355.306	1.925	50	5		FDBAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(N)c([N+](=O)[O-])c2)cc1	ZINC000018707239	518798818	/nfs/dbraw/zinc/79/88/18/518798818.db2.gz	WLGVYUQOIJBWMW-UHFFFAOYSA-N	-1	3	350.356	1.936	50	5		FDBAHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCCN1CCOCC1	ZINC000033617352	208097222	/nfs/dbraw/zinc/09/72/22/208097222.db2.gz	GZLJNYUZQBLKSQ-UHFFFAOYSA-N	-1	3	363.823	1.249	50	5		FDBAHM
COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1	ZINC000075109609	522879670	/nfs/dbraw/zinc/87/96/70/522879670.db2.gz	IXCOMBZNRKOKJZ-SNVBAGLBSA-N	-1	3	362.791	1.868	50	5		FDBAHM
O=c1[n-]c(=O)c2ccc3c(=O)n(Cc4cccnc4)c(=O)c4ccc1c2c43	ZINC000227116733	537569548	/nfs/dbraw/zinc/56/95/48/537569548.db2.gz	LVKGWBQBWWEVGB-UHFFFAOYSA-N	-1	3	357.325	1.036	50	5		FDBAHM
O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000023740930	211394948	/nfs/dbraw/zinc/39/49/48/211394948.db2.gz	FOKMTJJFCXIPFS-INIZCTEOSA-N	-1	3	356.382	1.850	50	5		FDBAHM
COc1nn([C@H](C)C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000005950533	518358017	/nfs/dbraw/zinc/35/80/17/518358017.db2.gz	MHLDSXWEAMJATC-RDDDGLTNSA-N	-1	3	365.268	1.220	50	5		FDBAHM
CS(=O)(=O)[N-]c1cc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)ccc1F	ZINC000024462448	518992631	/nfs/dbraw/zinc/99/26/31/518992631.db2.gz	UUHSTTGZAYXBSR-UHFFFAOYSA-N	-1	3	368.346	1.940	50	5		FDBAHM
O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c([N+](=O)[O-])cc2c1=O	ZINC000004329543	132386897	/nfs/dbraw/zinc/38/68/97/132386897.db2.gz	YLICLSGVCRSWEH-UHFFFAOYSA-N	-1	3	358.354	1.352	50	5		FDBAHM
COc1cc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])cc(OC)c1OC	ZINC000008683794	518483603	/nfs/dbraw/zinc/48/36/03/518483603.db2.gz	IKOAQRFPBNPCOL-UHFFFAOYSA-N	-1	3	364.310	1.837	50	5		FDBAHM
Cc1cc(C)[n-]c(=NNS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)n1	ZINC000009513230	518508398	/nfs/dbraw/zinc/50/83/98/518508398.db2.gz	KLUPPGRFDJPJOT-UHFFFAOYSA-N	-1	3	351.388	1.924	50	5		FDBAHM
Cc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000010594530	518539824	/nfs/dbraw/zinc/53/98/24/518539824.db2.gz	KNMQPSOTAKLDOO-UHFFFAOYSA-N	-1	3	374.382	1.357	50	5		FDBAHM
CCOc1c([O-])ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)c1[N+](=O)[O-]	ZINC000001159647	210327054	/nfs/dbraw/zinc/32/70/54/210327054.db2.gz	RGHVIEKNOWIWMT-LLVKDONJSA-N	-1	3	351.315	1.500	50	5		FDBAHM
C[C@H](CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)N1CCc2ccccc2C1	ZINC000025637474	519073822	/nfs/dbraw/zinc/07/38/22/519073822.db2.gz	SHFBDHRANWZNQZ-GFCCVEGCSA-N	-1	3	356.382	1.872	50	5		FDBAHM
CCOC(=O)C[C@@](C)(O)C[N-]S(=O)(=O)c1c(C)c(C)ccc1[N+](=O)[O-]	ZINC000096008947	525120143	/nfs/dbraw/zinc/12/01/43/525120143.db2.gz	YWUMUZQTTVOQQV-OAHLLOKOSA-N	-1	3	374.415	1.194	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCN1C[C@@H](C)O[C@@H](C)C1	ZINC000046033970	522207558	/nfs/dbraw/zinc/20/75/58/522207558.db2.gz	IOBUKYJAZAEWGY-OKILXGFUSA-N	-1	3	371.459	1.681	50	5		FDBAHM
CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000000940019	210291613	/nfs/dbraw/zinc/29/16/13/210291613.db2.gz	DDSCVQOFIYLIRF-LBPRGKRZSA-N	-1	3	372.337	1.366	50	5		FDBAHM
CC(C)(C)n1ncc2c1ncn([N-]C(=O)c1cccc([N+](=O)[O-])c1)c2=O	ZINC000010250822	210345390	/nfs/dbraw/zinc/34/53/90/210345390.db2.gz	DSRDPCRFKATRTR-UHFFFAOYSA-N	-1	3	356.342	1.640	50	5		FDBAHM
COc1nn([C@H](C)C(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000005950542	518359191	/nfs/dbraw/zinc/35/91/91/518359191.db2.gz	MHLDSXWEAMJATC-HQJQHLMTSA-N	-1	3	365.268	1.220	50	5		FDBAHM
CC(C)[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1	ZINC000012753088	220024424	/nfs/dbraw/zinc/02/44/24/220024424.db2.gz	PBWYVZJVBOLLSJ-AWEZNQCLSA-N	-1	3	357.432	1.230	50	5		FDBAHM
C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)CCN1	ZINC000004807946	518312317	/nfs/dbraw/zinc/31/23/17/518312317.db2.gz	VNFBEBCTJJHBOE-SNVBAGLBSA-N	-1	3	372.381	1.741	50	5		FDBAHM
CC(=O)Nc1ccc(S(=O)(=O)NN=c2[n-]cccc2[N+](=O)[O-])cc1	ZINC000008382581	518473940	/nfs/dbraw/zinc/47/39/40/518473940.db2.gz	NTFORCLHYQAWNJ-UHFFFAOYSA-N	-1	3	351.344	1.254	50	5		FDBAHM
O=C(OCC1=NS(=O)(=O)c2ccccc2[N-]1)c1cccc([N+](=O)[O-])c1	ZINC000058179288	221103320	/nfs/dbraw/zinc/10/33/20/221103320.db2.gz	PFNJWDGMDICIET-UHFFFAOYSA-N	-1	3	361.335	1.965	50	5		FDBAHM
CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)c1ccc([O-])cc1[N+](=O)[O-]	ZINC000170595789	525637720	/nfs/dbraw/zinc/63/77/20/525637720.db2.gz	QDEPORDXQDXCIU-UHFFFAOYSA-N	-1	3	367.402	1.646	50	5		FDBAHM
COc1ccccc1-n1c([O-])c2onc(-c3ccc([N+](=O)[O-])cc3)c2c1O	ZINC000100867690	222255281	/nfs/dbraw/zinc/25/52/81/222255281.db2.gz	CLNZFHSJWMAOSN-ZBFHGGJFSA-N	-1	3	367.317	1.896	50	5		FDBAHM
COC(=O)c1ccccc1S(=O)(=O)NN=c1[n-]cccc1[N+](=O)[O-]	ZINC000008430987	219862549	/nfs/dbraw/zinc/86/25/49/219862549.db2.gz	YRMVVNUKZQCGGG-UHFFFAOYSA-N	-1	3	352.328	1.082	50	5		FDBAHM
O=C(NCc1ncccc1[O-])c1cccc([N+](=O)[O-])c1N1CCOCC1	ZINC000225410045	132284673	/nfs/dbraw/zinc/28/46/73/132284673.db2.gz	DRKISTZWNXMGLJ-UHFFFAOYSA-N	-1	3	358.354	1.462	50	5		FDBAHM
CC[C@H](C(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F)n1nc([N+](=O)[O-])cc1C	ZINC000006555276	518376453	/nfs/dbraw/zinc/37/64/53/518376453.db2.gz	XIOSSPNALAOHAC-SKDRFNHKSA-N	-1	3	363.296	1.910	50	5		FDBAHM
O=C([N-]c1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1nc2ncccn2n1	ZINC000002808668	518251592	/nfs/dbraw/zinc/25/15/92/518251592.db2.gz	VHORSVAPPVHVPI-UHFFFAOYSA-N	-1	3	364.268	1.929	50	5		FDBAHM
COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1	ZINC000075109607	522880170	/nfs/dbraw/zinc/88/01/70/522880170.db2.gz	IXCOMBZNRKOKJZ-JTQLQIEISA-N	-1	3	362.791	1.868	50	5		FDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@@H]1CS(=O)(=O)c2ccccc21	ZINC000084579231	524317962	/nfs/dbraw/zinc/31/79/62/524317962.db2.gz	YIRXQGACKIJAME-LLVKDONJSA-N	-1	3	368.392	1.402	50	5		FDBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@](C)(C(N)=O)c1ccccc1	ZINC000058158627	221100284	/nfs/dbraw/zinc/10/02/84/221100284.db2.gz	ZDPKQSJZCGJNEW-INIZCTEOSA-N	-1	3	363.395	1.582	50	5		FDBAHM
Cc1ccc(C(=O)[N-]n2cnc3c(cnn3C(C)(C)C)c2=O)cc1[N+](=O)[O-]	ZINC000010250827	518531470	/nfs/dbraw/zinc/53/14/70/518531470.db2.gz	BJEATRVWKUXZTM-UHFFFAOYSA-N	-1	3	370.369	1.949	50	5		FDBAHM
O=c1[n-]c(=O)c2ccc3c(=O)n(-c4cccc(O)c4)c(=O)c4ccc1c2c43	ZINC000227116696	537569199	/nfs/dbraw/zinc/56/91/99/537569199.db2.gz	USPFLGXNTHIXTM-UHFFFAOYSA-N	-1	3	358.309	1.287	50	5		FDBAHM
COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1	ZINC000009350929	518505222	/nfs/dbraw/zinc/50/52/22/518505222.db2.gz	RVQANZMPTWGLIC-UHFFFAOYSA-N	-1	3	350.335	1.132	50	5		FDBAHM
O=c1[nH]c(=O)c2ccc3c(=O)n(-c4ccccc4[O-])c(=O)c4ccc1c2c43	ZINC000227116719	537569075	/nfs/dbraw/zinc/56/90/75/537569075.db2.gz	RWVAIOIQEKESIP-UHFFFAOYSA-N	-1	3	358.309	1.287	50	5		FDBAHM