smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 ZINC000002763731 203960929 /nfs/dbraw/zinc/96/09/29/203960929.db2.gz IHKSVVIOCCZBMR-OLZOCXBDSA-N -1 0 390.314 3.365 50 5 GGBARM Cc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000003864944 204021079 /nfs/dbraw/zinc/02/10/79/204021079.db2.gz WCKYYERUSYLGRB-SFHVURJKSA-N -1 0 381.388 3.446 50 5 GGBARM CCCOc1ccc([N+](=O)[O-])c([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000004062648 204024761 /nfs/dbraw/zinc/02/47/61/204024761.db2.gz UDTWUYFFIDVMBB-UHFFFAOYSA-N -1 0 393.421 3.143 50 5 GGBARM O=c1oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2s1 ZINC000004148287 204029025 /nfs/dbraw/zinc/02/90/25/204029025.db2.gz JKAGCGGNHPBFQY-UHFFFAOYSA-N -1 0 386.794 3.217 50 5 GGBARM COc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004594612 204056929 /nfs/dbraw/zinc/05/69/29/204056929.db2.gz GLKFQWBYYXTKCN-AWEZNQCLSA-N -1 0 378.768 3.203 50 5 GGBARM COc1cccc(C(=O)N[C@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000004686327 204064268 /nfs/dbraw/zinc/06/42/68/204064268.db2.gz UNBOMAOVRJMQDA-OAHLLOKOSA-N -1 0 378.768 3.203 50 5 GGBARM O=C([O-])/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 ZINC000005061686 204108975 /nfs/dbraw/zinc/10/89/75/204108975.db2.gz RYXDAONIUBVZAG-NTEUORMPSA-N -1 0 391.177 3.213 50 5 GGBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnn(Cc3cccc(Cl)c3)c2)c1 ZINC000006373288 204175435 /nfs/dbraw/zinc/17/54/35/204175435.db2.gz HQDCEMHUHWRZCZ-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM Cc1ccc(NC(=O)[C@@]2(CC(=O)[O-])CC(c3ccc([N+](=O)[O-])cc3)=NO2)c(C)c1 ZINC000006661531 204190210 /nfs/dbraw/zinc/19/02/10/204190210.db2.gz HDGXKZMOXTWWBI-FQEVSTJZSA-N -1 0 397.387 3.188 50 5 GGBARM CCCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000007366190 204240072 /nfs/dbraw/zinc/24/00/72/204240072.db2.gz PDPNWBJGMNEQTF-UHFFFAOYSA-N -1 0 375.406 3.216 50 5 GGBARM CC(C)(C)Oc1ccc(C[C@@H](NSc2ncccc2[N+](=O)[O-])C(=O)[O-])cc1 ZINC000028631508 204878684 /nfs/dbraw/zinc/87/86/84/204878684.db2.gz DTMLYWDPCJWGPQ-CQSZACIVSA-N -1 0 391.449 3.460 50 5 GGBARM CC(C)(C)Oc1ccc(C[C@H](NSc2ncccc2[N+](=O)[O-])C(=O)[O-])cc1 ZINC000028631510 204879005 /nfs/dbraw/zinc/87/90/05/204879005.db2.gz DTMLYWDPCJWGPQ-AWEZNQCLSA-N -1 0 391.449 3.460 50 5 GGBARM CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000035948779 205000430 /nfs/dbraw/zinc/00/04/30/205000430.db2.gz FWIFDFYRAIFWKK-KRWDZBQOSA-N -1 0 389.408 3.194 50 5 GGBARM O=C([O-])c1cc(Br)ccc1NC(=O)COc1cccc([N+](=O)[O-])c1 ZINC000004695714 220750163 /nfs/dbraw/zinc/75/01/63/220750163.db2.gz RPXOHKYABYSKFJ-UHFFFAOYSA-N -1 0 395.165 3.073 50 5 GGBARM CC1(C)Cc2nc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2C(=O)C1 ZINC000002488245 564187320 /nfs/dbraw/zinc/18/73/20/564187320.db2.gz UAZUBTWDGSCKBX-UHFFFAOYSA-N -1 0 381.435 3.007 50 5 GGBARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004148345 564201235 /nfs/dbraw/zinc/20/12/35/564201235.db2.gz PXQHXKKSPFXPOP-UHFFFAOYSA-N -1 0 384.797 3.226 50 5 GGBARM O=Cc1ccc(SC(=S)[N-]Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000013574662 564277227 /nfs/dbraw/zinc/27/72/27/564277227.db2.gz WRVCMENZBGLJHW-UHFFFAOYSA-N -1 0 376.415 3.303 50 5 GGBARM CCCCn1c(=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c([O-])c2ccccc21 ZINC000100504360 570375665 /nfs/dbraw/zinc/37/56/65/570375665.db2.gz RTIGRDJIRSZGGW-UHFFFAOYSA-N -1 0 388.405 3.124 50 5 GGBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccn(Cc3cccc(Cl)c3)n2)c1 ZINC000006373289 570398478 /nfs/dbraw/zinc/39/84/78/570398478.db2.gz FAGYBAXKJAILFP-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000238900528 570427453 /nfs/dbraw/zinc/42/74/53/570427453.db2.gz JFMKUABNQSWPOK-WKILWMFISA-N -1 0 392.455 3.162 50 5 GGBARM CCc1ccc(-c2nn3c(CCCC(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000089286421 570439863 /nfs/dbraw/zinc/43/98/63/570439863.db2.gz LNXLWFOBDIUYOX-UHFFFAOYSA-N -1 0 388.427 3.274 50 5 GGBARM Cc1c(C(=O)NCc2n[n-]c(=S)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000013524407 570640890 /nfs/dbraw/zinc/64/08/90/570640890.db2.gz DYHMYOOBERFDCN-UHFFFAOYSA-N -1 0 387.396 3.216 50 5 GGBARM O=C([N-]c1c(F)c(F)c(F)c(F)c1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000005567130 570645217 /nfs/dbraw/zinc/64/52/17/570645217.db2.gz MWGRCNMHRKGLFY-UHFFFAOYSA-N -1 0 377.181 3.451 50 5 GGBARM Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H](Sc2ccccc2C(=O)[O-])C1=O ZINC000001156059 570758299 /nfs/dbraw/zinc/75/82/99/570758299.db2.gz CXAHMXIYRMPRFX-HNNXBMFYSA-N -1 0 386.385 3.026 50 5 GGBARM COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000001227246 570820985 /nfs/dbraw/zinc/82/09/85/570820985.db2.gz SXDYHESDXSCPTO-UHFFFAOYSA-N -1 0 377.828 3.285 50 5 GGBARM O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000102095407 570840582 /nfs/dbraw/zinc/84/05/82/570840582.db2.gz ZBXPQXQRXPXXSG-UHFFFAOYSA-N -1 0 382.672 3.023 50 5 GGBARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000004719475 570857126 /nfs/dbraw/zinc/85/71/26/570857126.db2.gz CYTZBOGGTNQYHK-VQHVLOKHSA-N -1 0 395.371 3.142 50 5 GGBARM O=C([O-])C1CCC(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000006719239 570938792 /nfs/dbraw/zinc/93/87/92/570938792.db2.gz JFMKUABNQSWPOK-UHFFFAOYSA-N -1 0 392.455 3.162 50 5 GGBARM CCCC[C@@H](NC(=O)COc1ccc2c3ccccc3c(=O)oc2c1C)C(=O)[O-] ZINC000002125918 570958028 /nfs/dbraw/zinc/95/80/28/570958028.db2.gz AYSAAPAFNRICIG-QGZVFWFLSA-N -1 0 397.427 3.393 50 5 biogenic GGBARM C[C@@H](c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1 ZINC000002731366 1398318335 /nfs/dbraw/zinc/31/83/35/1398318335.db2.gz HGSPSNGQJFYVLT-LBPRGKRZSA-N -1 0 396.436 3.241 50 5 GGBARM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003069542 1398326726 /nfs/dbraw/zinc/32/67/26/1398326726.db2.gz VXSADWDTNLGOCT-UHFFFAOYSA-N -1 0 378.406 3.353 50 5 GGBARM O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2ccccn2)c1 ZINC000005392768 1398440226 /nfs/dbraw/zinc/44/02/26/1398440226.db2.gz AQHCQKDAWUOUHT-UHFFFAOYSA-N -1 0 398.400 3.043 50 5 GGBARM COc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000019536756 1399331180 /nfs/dbraw/zinc/33/11/80/1399331180.db2.gz WRVNAKWIFCESSP-VMPITWQZSA-N -1 0 383.448 3.140 50 5 GGBARM COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)[O-])cc1OC ZINC000001072051 206348988 /nfs/dbraw/zinc/34/89/88/206348988.db2.gz VMBOKBUQDOVXCJ-UHFFFAOYSA-N -1 0 380.740 3.216 50 5 GGBARM O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000001439785 206382169 /nfs/dbraw/zinc/38/21/69/206382169.db2.gz ISHFCEBZWJUYLA-QGZVFWFLSA-N -1 0 378.344 3.099 50 5 GGBARM C[C@@H]1CN(c2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000004978726 206580245 /nfs/dbraw/zinc/58/02/45/206580245.db2.gz OGMBAKGZBAWXRQ-BETUJISGSA-N -1 0 384.388 3.138 50 5 GGBARM O=C1S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N1c1ccccc1 ZINC000015011686 207040968 /nfs/dbraw/zinc/04/09/68/207040968.db2.gz UHDOGMFMIUYZPC-NTUHNPAUSA-N -1 0 387.329 3.450 50 5 GGBARM CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Cl)cc2[N+](=O)[O-])C[C@H]1C(=O)[O-] ZINC000042783157 207625169 /nfs/dbraw/zinc/62/51/69/207625169.db2.gz DDTWMSMYKRDNQC-JQWIXIFHSA-N -1 0 386.788 3.090 50 5 GGBARM C[C@H](SCc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)C(=O)[O-] ZINC000253429165 209041068 /nfs/dbraw/zinc/04/10/68/209041068.db2.gz CBIORLVEYBBPPD-LBPRGKRZSA-N -1 0 392.440 3.011 50 5 GGBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000000834059 564181493 /nfs/dbraw/zinc/18/14/93/564181493.db2.gz XLRUWWWLDOWMCL-UHFFFAOYSA-N -1 0 387.211 3.167 50 5 GGBARM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000002828852 564190379 /nfs/dbraw/zinc/19/03/79/564190379.db2.gz LLUGKYFXGKDQNS-UHFFFAOYSA-N -1 0 379.781 3.073 50 5 GGBARM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000002829354 564190408 /nfs/dbraw/zinc/19/04/08/564190408.db2.gz RJHZTZRUZJUWOM-UHFFFAOYSA-N -1 0 379.781 3.073 50 5 GGBARM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl ZINC000003000871 564192809 /nfs/dbraw/zinc/19/28/09/564192809.db2.gz HYOUNLGVEAWYQJ-UHFFFAOYSA-N -1 0 379.781 3.073 50 5 GGBARM COc1cc(Cl)c(C)cc1[N-]c1c([N+](=O)[O-])nn(-c2ccccc2)[n+]1[O-] ZINC000004825892 570283823 /nfs/dbraw/zinc/28/38/23/570283823.db2.gz GTLQMLVIYHFRAC-UHFFFAOYSA-N -1 0 375.772 3.128 50 5 GGBARM CC1=C(C(=O)OC2CCC(C)CC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036075042 570528494 /nfs/dbraw/zinc/52/84/94/570528494.db2.gz VRTDRDILIDKTKG-HKWVAONXSA-N -1 0 389.408 3.050 50 5 GGBARM COC(=O)c1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000005260049 570533531 /nfs/dbraw/zinc/53/35/31/570533531.db2.gz FUMQBLMFVXCSJQ-UHFFFAOYSA-N -1 0 396.446 3.123 50 5 GGBARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004594611 570627493 /nfs/dbraw/zinc/62/74/93/570627493.db2.gz GLKFQWBYYXTKCN-CQSZACIVSA-N -1 0 378.768 3.203 50 5 GGBARM COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013546718 570654363 /nfs/dbraw/zinc/65/43/63/570654363.db2.gz YFMCXTFENJJDFK-LFYBBSHMSA-N -1 0 389.751 3.060 50 5 GGBARM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005868312 570797992 /nfs/dbraw/zinc/79/79/92/570797992.db2.gz ZOBHCJHRTQYLRD-UHFFFAOYSA-N -1 0 378.406 3.353 50 5 GGBARM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000102095402 570840843 /nfs/dbraw/zinc/84/08/43/570840843.db2.gz JRMYZKZSIAKQRL-UHFFFAOYSA-N -1 0 382.672 3.023 50 5 GGBARM C[C@H](c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1 ZINC000002731367 1398317940 /nfs/dbraw/zinc/31/79/40/1398317940.db2.gz HGSPSNGQJFYVLT-GFCCVEGCSA-N -1 0 396.436 3.241 50 5 GGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cnn(Cc3ccc(Cl)cc3)c2)cc1 ZINC000002766966 1398318893 /nfs/dbraw/zinc/31/88/93/1398318893.db2.gz WQZLORVTQNMLFO-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccn(Cc3cccc(Cl)c3)n2)cc1 ZINC000002804844 1398319986 /nfs/dbraw/zinc/31/99/86/1398319986.db2.gz XROOYQHVQHIYCV-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM CCOC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c(C(=O)OCC)c1C ZINC000002998336 1398324364 /nfs/dbraw/zinc/32/43/64/1398324364.db2.gz VDCLHJYXXIBLKD-UHFFFAOYSA-N -1 0 396.377 3.163 50 5 GGBARM Cc1c(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)[O-])c2)cccc1[N+](=O)[O-] ZINC000003000735 1398324494 /nfs/dbraw/zinc/32/44/94/1398324494.db2.gz HFIZUSOMJYKLLM-UHFFFAOYSA-N -1 0 393.808 3.382 50 5 GGBARM CCC(=O)N1[C@H](c2cccc([N+](=O)[O-])c2)c2[nH]c3ccccc3c2C[C@H]1C(=O)[O-] ZINC000003204393 1398328014 /nfs/dbraw/zinc/32/80/14/1398328014.db2.gz GHBGVJFPZCWYHG-FXAWDEMLSA-N -1 0 393.399 3.413 50 5 GGBARM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 ZINC000003966374 1398376064 /nfs/dbraw/zinc/37/60/64/1398376064.db2.gz LBAPYVMLNHDSLS-UHFFFAOYSA-N -1 0 398.485 3.126 50 5 GGBARM Cc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000009190190 1398854974 /nfs/dbraw/zinc/85/49/74/1398854974.db2.gz LVSBKELUBAFURC-UHFFFAOYSA-N -1 0 386.389 3.209 50 5 GGBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c3c(cccc31)C(=O)N2 ZINC000019943917 1399339531 /nfs/dbraw/zinc/33/95/31/1399339531.db2.gz LPZLUOXVOCGVIR-UHFFFAOYSA-N -1 0 399.384 3.123 50 5 GGBARM Cc1ccc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)cc1[N+](=O)[O-] ZINC000019943919 1399339545 /nfs/dbraw/zinc/33/95/45/1399339545.db2.gz RDFMPJMRXBOXAK-UHFFFAOYSA-N -1 0 383.385 3.423 50 5 GGBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3cccc(F)c3)cc2)[nH]1 ZINC000013945817 210098412 /nfs/dbraw/zinc/09/84/12/210098412.db2.gz VICJGTIPBYMSML-RMKNXTFCSA-N -1 0 383.335 3.272 50 5 GGBARM CCOC(=O)c1c(C)c(C)sc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000002902733 209397101 /nfs/dbraw/zinc/39/71/01/209397101.db2.gz ZZXZKINXXMUZGZ-UHFFFAOYSA-N -1 0 392.389 3.400 50 5 GGBARM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 ZINC000002763729 209382765 /nfs/dbraw/zinc/38/27/65/209382765.db2.gz IHKSVVIOCCZBMR-CHWSQXEVSA-N -1 0 390.314 3.365 50 5 GGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccn(Cc2ccc(Cl)cc2)n1 ZINC000002760816 209382330 /nfs/dbraw/zinc/38/23/30/209382330.db2.gz OTYOEROSJSCQIX-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM O=C([N-]c1c(F)c(F)c(F)c(F)c1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002734256 209381212 /nfs/dbraw/zinc/38/12/12/209381212.db2.gz XJNCZFSNOVXYPN-UHFFFAOYSA-N -1 0 377.181 3.451 50 5 GGBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000001130901 211610197 /nfs/dbraw/zinc/61/01/97/211610197.db2.gz IGCFULXWGLABSX-UHFFFAOYSA-N -1 0 393.240 3.228 50 5 GGBARM Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1N1CCCCC1=O ZINC000005330132 136194715 /nfs/dbraw/zinc/19/47/15/136194715.db2.gz ABIVRBDDQXJBRE-UHFFFAOYSA-N -1 0 389.433 3.221 50 5 GGBARM Cc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCCC1=O ZINC000005330130 136194746 /nfs/dbraw/zinc/19/47/46/136194746.db2.gz KYBIBVSNJNEKIX-UHFFFAOYSA-N -1 0 389.433 3.221 50 5 GGBARM COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000001163137 564184485 /nfs/dbraw/zinc/18/44/85/564184485.db2.gz OOZBSIGTPGDUGZ-UHFFFAOYSA-N -1 0 395.165 3.316 50 5 GGBARM Cc1ccc(S(=O)(=O)C=C([O-])c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000004694514 564205079 /nfs/dbraw/zinc/20/50/79/564205079.db2.gz WRCLQMPNDCUJNB-UHFFFAOYSA-N -1 0 398.234 3.322 50 5 GGBARM Cc1ccc(S(=O)(=O)C=C([O-])c2ccc([N+](=O)[O-])c(Br)c2)cc1 ZINC000004776249 564206306 /nfs/dbraw/zinc/20/63/06/564206306.db2.gz JXONKAOHLKIMQK-UHFFFAOYSA-N -1 0 398.234 3.322 50 5 GGBARM O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035771282 564415938 /nfs/dbraw/zinc/41/59/38/564415938.db2.gz LUQAVJRATHJPSA-FPYGCLRLSA-N -1 0 377.809 3.480 50 5 GGBARM CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[O-])cc1 ZINC000004837485 570311962 /nfs/dbraw/zinc/31/19/62/570311962.db2.gz FFYWPJOLJWMFKQ-WQRHYEAKSA-N -1 0 384.388 3.485 50 5 GGBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnn(Cc3ccc(Cl)cc3)c2)c1 ZINC000006270379 570353992 /nfs/dbraw/zinc/35/39/92/570353992.db2.gz WXGCRRBGXZJQKX-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Cc3ccccc3Cl)ccc2O)[nH]1 ZINC000006343714 570392147 /nfs/dbraw/zinc/39/21/47/570392147.db2.gz NDLVZEAQFLKIJQ-VOTSOKGWSA-N -1 0 399.790 3.092 50 5 GGBARM COC(=O)c1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000006578900 570480601 /nfs/dbraw/zinc/48/06/01/570480601.db2.gz GUYIVWZFRSQKOV-UHFFFAOYSA-N -1 0 396.446 3.123 50 5 GGBARM O=C([O-])[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 ZINC000006673201 570487688 /nfs/dbraw/zinc/48/76/88/570487688.db2.gz ABLLRQSYEDVMFM-NRFANRHFSA-N -1 0 386.407 3.097 50 5 GGBARM O=C(NC(NC(=O)c1ccccc1)c1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000036026072 570515465 /nfs/dbraw/zinc/51/54/65/570515465.db2.gz NAMHHWCHCNKPKX-UHFFFAOYSA-N -1 0 391.383 3.159 50 5 GGBARM O=[N+]([O-])c1cccc2c1ccnc2[N-]S(=O)(=O)c1cnn(C2CCCC2)c1 ZINC000685940632 570674968 /nfs/dbraw/zinc/67/49/68/570674968.db2.gz QEUCELDGWODGEU-UHFFFAOYSA-N -1 0 387.421 3.255 50 5 GGBARM CC(C)C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000004387288 570726628 /nfs/dbraw/zinc/72/66/28/570726628.db2.gz OQWJFHMSUYBXOP-KRWDZBQOSA-N -1 0 399.403 3.076 50 5 GGBARM COc1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000101658200 570828667 /nfs/dbraw/zinc/82/86/67/570828667.db2.gz YFMCXTFENJJDFK-XGICHPGQSA-N -1 0 389.751 3.060 50 5 GGBARM C[C@H](Oc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004689767 570834974 /nfs/dbraw/zinc/83/49/74/570834974.db2.gz WRLVSFAKBTZMRE-ZBEGNZNMSA-N -1 0 392.795 3.348 50 5 GGBARM Cc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000004580686 570911125 /nfs/dbraw/zinc/91/11/25/570911125.db2.gz HRIFAYUIKISDQB-INIZCTEOSA-N -1 0 392.433 3.014 50 5 GGBARM CCCC[C@H](NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-] ZINC000002114143 570951245 /nfs/dbraw/zinc/95/12/45/570951245.db2.gz YWFMZDPCNQKBLJ-KRWDZBQOSA-N -1 0 383.400 3.085 50 5 biogenic GGBARM O=C([O-])CCCCCNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12 ZINC000002117521 570952875 /nfs/dbraw/zinc/95/28/75/570952875.db2.gz YASMEHXHVUZZSO-UHFFFAOYSA-N -1 0 383.400 3.086 50 5 biogenic GGBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)[N-]c2cccnc2)c1 ZINC000004755766 570964104 /nfs/dbraw/zinc/96/41/04/570964104.db2.gz BAFFBXJQGOHXTP-UHFFFAOYSA-N -1 0 398.400 3.043 50 5 GGBARM Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)[O-])ccc2c3ccccc3c(=O)oc12 ZINC000002159329 570974573 /nfs/dbraw/zinc/97/45/73/570974573.db2.gz SDZFNCRVZPDAQZ-KRWDZBQOSA-N -1 0 397.427 3.249 50 5 biogenic GGBARM CCC[C@@H](NC(=O)COc1ccc2c3ccccc3c(=O)oc2c1C)C(=O)[O-] ZINC000002160475 570982513 /nfs/dbraw/zinc/98/25/13/570982513.db2.gz XRHGWOKACIUHQB-MRXNPFEDSA-N -1 0 383.400 3.003 50 5 biogenic GGBARM CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3[O-])cc2C1=O ZINC000004807198 570995657 /nfs/dbraw/zinc/99/56/57/570995657.db2.gz UJIDGCIYOVAWPR-UHFFFAOYSA-N -1 0 397.387 3.195 50 5 GGBARM Cc1c(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Cl)cccc1[N+](=O)[O-] ZINC000002832629 1398320657 /nfs/dbraw/zinc/32/06/57/1398320657.db2.gz NEIAGPOUJAFONI-UHFFFAOYSA-N -1 0 393.808 3.382 50 5 GGBARM CCn1nc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccccc3nc21 ZINC000009358113 1398857362 /nfs/dbraw/zinc/85/73/62/1398857362.db2.gz FDZGUTWZKYWEFA-UHFFFAOYSA-N -1 0 397.416 3.313 50 5 GGBARM C[C@@H](SCc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)C(=O)[O-] ZINC000253429159 1433867438 /nfs/dbraw/zinc/86/74/38/1433867438.db2.gz CBIORLVEYBBPPD-GFCCVEGCSA-N -1 0 392.440 3.011 50 5 GGBARM Cc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000669919 212172014 /nfs/dbraw/zinc/17/20/14/212172014.db2.gz WCKYYERUSYLGRB-GOSISDBHSA-N -1 0 381.388 3.446 50 5 GGBARM O=C([O-])c1cc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000001815911 212257776 /nfs/dbraw/zinc/25/77/76/212257776.db2.gz BHLZDAYZLPOUHL-UHFFFAOYSA-N -1 0 391.796 3.214 50 5 GGBARM COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000001218236 212231160 /nfs/dbraw/zinc/23/11/60/212231160.db2.gz CGENIAMKIYHNNQ-SFHVURJKSA-N -1 0 397.387 3.146 50 5 GGBARM COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000001218235 212230931 /nfs/dbraw/zinc/23/09/31/212230931.db2.gz CGENIAMKIYHNNQ-GOSISDBHSA-N -1 0 397.387 3.146 50 5 GGBARM COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000647487 212169673 /nfs/dbraw/zinc/16/96/73/212169673.db2.gz BWDNJAUUIINZMS-GOSISDBHSA-N -1 0 397.387 3.146 50 5 GGBARM CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005027948 220814168 /nfs/dbraw/zinc/81/41/68/220814168.db2.gz CNBGNXMULXRFPV-UHFFFAOYSA-N -1 0 378.406 3.288 50 5 GGBARM Cc1ccc(NC(=O)[C@]2(CC(=O)[O-])CC(c3ccc([N+](=O)[O-])cc3)=NO2)c(C)c1 ZINC000008738735 221054353 /nfs/dbraw/zinc/05/43/53/221054353.db2.gz HDGXKZMOXTWWBI-HXUWFJFHSA-N -1 0 397.387 3.188 50 5 GGBARM O=C(Nc1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccccn1 ZINC000008974306 221066611 /nfs/dbraw/zinc/06/66/11/221066611.db2.gz VOSMTMQIIFYFQJ-UHFFFAOYSA-N -1 0 380.320 3.289 50 5 GGBARM O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000012436817 221192916 /nfs/dbraw/zinc/19/29/16/221192916.db2.gz QMMFJHJYOSUDJL-MDWZMJQESA-N -1 0 389.161 3.407 50 5 GGBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccccc3Cl)cc2)[nH]1 ZINC000013607674 221276437 /nfs/dbraw/zinc/27/64/37/221276437.db2.gz BCUVBXUQSVVKHZ-JXMROGBWSA-N -1 0 399.790 3.374 50 5 GGBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc(Cl)cc3)cc2)[nH]1 ZINC000013607313 221276776 /nfs/dbraw/zinc/27/67/76/221276776.db2.gz OVZHIMFEHXCLTH-BJMVGYQFSA-N -1 0 399.790 3.374 50 5 GGBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccccc3F)c2)[nH]1 ZINC000015009180 221325927 /nfs/dbraw/zinc/32/59/27/221325927.db2.gz OSZQGWJFXHHKJN-CMDGGOBGSA-N -1 0 383.335 3.272 50 5 GGBARM O=C([O-])CCCC(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017077158 221376014 /nfs/dbraw/zinc/37/60/14/221376014.db2.gz OVPFNXQTJUTMMH-UHFFFAOYSA-N -1 0 377.378 3.102 50 5 GGBARM Cc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1=O ZINC000005329865 136194685 /nfs/dbraw/zinc/19/46/85/136194685.db2.gz JFONVABWENZZAI-UHFFFAOYSA-N -1 0 389.433 3.221 50 5 GGBARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000005034817 564211908 /nfs/dbraw/zinc/21/19/08/564211908.db2.gz LIEYHHZKLIIEAX-UHFFFAOYSA-N -1 0 384.797 3.226 50 5 GGBARM O=[N+]([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000040414172 564427028 /nfs/dbraw/zinc/42/70/28/564427028.db2.gz NHAFQHNHVHDFQT-UHFFFAOYSA-N -1 0 375.175 3.297 50 5 GGBARM CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nnc1-c1ccccc1 ZINC000004870023 570350902 /nfs/dbraw/zinc/35/09/02/570350902.db2.gz MCTDWPRVWSPEED-UHFFFAOYSA-N -1 0 399.432 3.310 50 5 GGBARM O=C(Nc1ccco1)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006270536 570352226 /nfs/dbraw/zinc/35/22/26/570352226.db2.gz VSQPMTARSUBLKK-UHFFFAOYSA-N -1 0 387.373 3.241 50 5 GGBARM COc1ccc(C(=O)N[C@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004686709 570831103 /nfs/dbraw/zinc/83/11/03/570831103.db2.gz JUZNACMQPINLJB-OAHLLOKOSA-N -1 0 378.768 3.203 50 5 GGBARM C[C@@H](Oc1ccccc1)C(=O)N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004689771 570834836 /nfs/dbraw/zinc/83/48/36/570834836.db2.gz WRLVSFAKBTZMRE-BDJLRTHQSA-N -1 0 392.795 3.348 50 5 GGBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)c([N+](=O)[O-])c2)c2nonc21 ZINC000102101255 570841228 /nfs/dbraw/zinc/84/12/28/570841228.db2.gz FHRSESSLYHEOBF-UHFFFAOYSA-N -1 0 380.660 3.344 50 5 GGBARM O=C([O-])c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1 ZINC000004536568 570847203 /nfs/dbraw/zinc/84/72/03/570847203.db2.gz OHYGMNNVBHAASU-UHFFFAOYSA-N -1 0 376.324 3.242 50 5 GGBARM O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1ccc2ccccc2c1 ZINC000103618098 570887480 /nfs/dbraw/zinc/88/74/80/570887480.db2.gz GESFOBMJOSOOIB-HKUYNNGSSA-N -1 0 387.351 3.041 50 5 GGBARM Cc1c(OCC(=O)NCCCCCC(=O)[O-])ccc2c3ccccc3c(=O)oc12 ZINC000002118623 570952892 /nfs/dbraw/zinc/95/28/92/570952892.db2.gz VQZJXHMYHRUWEG-UHFFFAOYSA-N -1 0 397.427 3.395 50 5 biogenic GGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3cn4cccnc4n3)c2)cc1 ZINC000004809249 570995763 /nfs/dbraw/zinc/99/57/63/570995763.db2.gz AJTYIZPKXFHYDN-UHFFFAOYSA-N -1 0 395.400 3.105 50 5 GGBARM CCn1cc([N+](=O)[O-])c(-c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002731166 1398318070 /nfs/dbraw/zinc/31/80/70/1398318070.db2.gz SVSPELRQNSLOSC-UHFFFAOYSA-N -1 0 396.436 3.318 50 5 GGBARM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 ZINC000002763730 1398318459 /nfs/dbraw/zinc/31/84/59/1398318459.db2.gz IHKSVVIOCCZBMR-STQMWFEESA-N -1 0 390.314 3.365 50 5 GGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nn(Cc3ccccc3)cc2Cl)cc1 ZINC000002781332 1398318680 /nfs/dbraw/zinc/31/86/80/1398318680.db2.gz BQAQPXNWEFYDAN-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM O=C(c1ccncc1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003991839 1398375970 /nfs/dbraw/zinc/37/59/70/1398375970.db2.gz LMYQCQKUPQYQBM-UHFFFAOYSA-N -1 0 383.385 3.022 50 5 GGBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)[N-]c2ccccn2)c1 ZINC000004062795 1398377627 /nfs/dbraw/zinc/37/76/27/1398377627.db2.gz BSMWNHWMVFZXAW-UHFFFAOYSA-N -1 0 398.400 3.043 50 5 GGBARM Cc1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)[O-])C2=O)c([N+](=O)[O-])c1 ZINC000019788597 1399338162 /nfs/dbraw/zinc/33/81/62/1399338162.db2.gz FPTHAWWRKWQGQR-HNNXBMFYSA-N -1 0 386.385 3.026 50 5 GGBARM CC(C)(C)C(=O)Nc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001127103 203886931 /nfs/dbraw/zinc/88/69/31/203886931.db2.gz OOVFTGHDCZSYJK-UHFFFAOYSA-N -1 0 377.422 3.380 50 5 GGBARM O=C([O-])c1ccc([N+](=O)[O-])cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000001163330 203891032 /nfs/dbraw/zinc/89/10/32/203891032.db2.gz JIMGCKGPCSAORM-UHFFFAOYSA-N -1 0 381.127 3.400 50 5 GGBARM CC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000004387289 204043478 /nfs/dbraw/zinc/04/34/78/204043478.db2.gz OQWJFHMSUYBXOP-QGZVFWFLSA-N -1 0 399.403 3.076 50 5 GGBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000004014259 204024360 /nfs/dbraw/zinc/02/43/60/204024360.db2.gz SMAVNPHQCYTAOU-UHFFFAOYSA-N -1 0 382.126 3.223 50 5 GGBARM Cc1ccc(N2C(=O)C[C@@H](Sc3ccccc3C(=O)[O-])C2=O)c([N+](=O)[O-])c1 ZINC000004158985 204030294 /nfs/dbraw/zinc/03/02/94/204030294.db2.gz FPTHAWWRKWQGQR-OAHLLOKOSA-N -1 0 386.385 3.026 50 5 GGBARM CC(C)c1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1 ZINC000004757970 204074214 /nfs/dbraw/zinc/07/42/14/204074214.db2.gz BXURUAFJPWTSCU-UHFFFAOYSA-N -1 0 397.391 3.052 50 5 GGBARM O=C(c1ccccc1O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004406169 204044110 /nfs/dbraw/zinc/04/41/10/204044110.db2.gz FFUOOCPVRYQXNL-UHFFFAOYSA-N -1 0 395.337 3.282 50 5 GGBARM COc1ccccc1N1CCN(Cc2cc([N+](=O)[O-])c([O-])c3ncccc23)CC1 ZINC000004498679 204048144 /nfs/dbraw/zinc/04/81/44/204048144.db2.gz GPCANSSSEPEFNM-UHFFFAOYSA-N -1 0 394.431 3.179 50 5 GGBARM Cc1cc(C)c(S(=O)(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000004580687 204055583 /nfs/dbraw/zinc/05/55/83/204055583.db2.gz HRIFAYUIKISDQB-MRXNPFEDSA-N -1 0 392.433 3.014 50 5 GGBARM C[C@@H](Oc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004689768 204064459 /nfs/dbraw/zinc/06/44/59/204064459.db2.gz WRLVSFAKBTZMRE-BZNIZROVSA-N -1 0 392.795 3.348 50 5 GGBARM COc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004686708 204064512 /nfs/dbraw/zinc/06/45/12/204064512.db2.gz JUZNACMQPINLJB-HNNXBMFYSA-N -1 0 378.768 3.203 50 5 GGBARM O=C(/C=C/c1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1[O-] ZINC000004935653 204093783 /nfs/dbraw/zinc/09/37/83/204093783.db2.gz XNMQERHLVLRIPI-VOTSOKGWSA-N -1 0 377.809 3.480 50 5 GGBARM C[C@H]1CN(c2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000004978727 204098105 /nfs/dbraw/zinc/09/81/05/204098105.db2.gz OGMBAKGZBAWXRQ-STQMWFEESA-N -1 0 384.388 3.138 50 5 GGBARM CCOc1ccc2nc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000008737838 204287380 /nfs/dbraw/zinc/28/73/80/204287380.db2.gz NFVXLHJYXFZJIL-UHFFFAOYSA-N -1 0 379.419 3.404 50 5 GGBARM Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O ZINC000019902808 204692100 /nfs/dbraw/zinc/69/21/00/204692100.db2.gz CXAHMXIYRMPRFX-OAHLLOKOSA-N -1 0 386.385 3.026 50 5 GGBARM O=C([O-])[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 ZINC000065364077 205232896 /nfs/dbraw/zinc/23/28/96/205232896.db2.gz ABLLRQSYEDVMFM-OAQYLSRUSA-N -1 0 386.407 3.097 50 5 GGBARM CC(C)c1ccc(-c2nn3c(CCC(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000071924137 205298608 /nfs/dbraw/zinc/29/86/08/205298608.db2.gz GNBRUOVDAHEJAP-UHFFFAOYSA-N -1 0 388.427 3.445 50 5 GGBARM O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000033336063 206098715 /nfs/dbraw/zinc/09/87/15/206098715.db2.gz QMMFJHJYOSUDJL-JYRVWZFOSA-N -1 0 389.161 3.407 50 5 GGBARM O=C([O-])c1cc(Br)ccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000004690570 564205405 /nfs/dbraw/zinc/20/54/05/564205405.db2.gz IDZKDRFBGNXBLB-UHFFFAOYSA-N -1 0 379.166 3.237 50 5 GGBARM CCOC(=O)c1c(C)c(C)sc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000017903259 564299454 /nfs/dbraw/zinc/29/94/54/564299454.db2.gz MRFATQKNBVINFU-UHFFFAOYSA-N -1 0 384.435 3.251 50 5 GGBARM O=[N+]([O-])c1ccc(F)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000096111282 564901004 /nfs/dbraw/zinc/90/10/04/564901004.db2.gz HZUVSYRUAPVGNX-UHFFFAOYSA-N -1 0 375.175 3.297 50 5 GGBARM CCn1c2ccccc2c(N[C@H](Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1=O ZINC000011615321 570235841 /nfs/dbraw/zinc/23/58/41/570235841.db2.gz XELVUTHSEHSFKQ-OAHLLOKOSA-N -1 0 381.388 3.037 50 5 GGBARM CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000035948781 570481856 /nfs/dbraw/zinc/48/18/56/570481856.db2.gz FWIFDFYRAIFWKK-QGZVFWFLSA-N -1 0 389.408 3.194 50 5 GGBARM Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)n[n-]c2=S)c1 ZINC000013524403 570640454 /nfs/dbraw/zinc/64/04/54/570640454.db2.gz CDGHQNORXABCHD-UHFFFAOYSA-N -1 0 383.433 3.385 50 5 GGBARM COc1ccc(-n2c3cccc(Cl)c3cc3c(=O)[n-]c(=O)nc2-3)cc1Cl ZINC000017194959 570701659 /nfs/dbraw/zinc/70/16/59/570701659.db2.gz DWCNZPYRBOCNCG-UHFFFAOYSA-N -1 0 388.210 3.494 50 5 GGBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccccc1[N+](=O)[O-] ZINC000000958046 570737053 /nfs/dbraw/zinc/73/70/53/570737053.db2.gz GVVCGXGGLSOZFR-UHFFFAOYSA-N -1 0 398.400 3.043 50 5 GGBARM COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000001227126 570820913 /nfs/dbraw/zinc/82/09/13/570820913.db2.gz SFKGBPHIMDTBDF-UHFFFAOYSA-N -1 0 377.828 3.285 50 5 GGBARM O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000102095363 570840809 /nfs/dbraw/zinc/84/08/09/570840809.db2.gz YWAVGCIURODYAZ-UHFFFAOYSA-N -1 0 382.672 3.023 50 5 GGBARM O=C1[C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)C2=C(O)N1c1ccc2ccccc2c1 ZINC000103618103 570887334 /nfs/dbraw/zinc/88/73/34/570887334.db2.gz GESFOBMJOSOOIB-IEBWSBKVSA-N -1 0 387.351 3.041 50 5 GGBARM COc1ccc([N+](=O)[O-])cc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104230196 570898324 /nfs/dbraw/zinc/89/83/24/570898324.db2.gz YEXXJEFWEIWKOX-UHFFFAOYSA-N -1 0 379.241 3.072 50 5 GGBARM CCCC[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)[O-] ZINC000002114145 570951191 /nfs/dbraw/zinc/95/11/91/570951191.db2.gz YWFMZDPCNQKBLJ-QGZVFWFLSA-N -1 0 383.400 3.085 50 5 biogenic GGBARM CC[C@@H](C)[C@H](NC(=O)COc1ccc2c3ccccc3c(=O)oc2c1C)C(=O)[O-] ZINC000002118597 570952857 /nfs/dbraw/zinc/95/28/57/570952857.db2.gz YLGBROPVSMFEAZ-BLVKFPJESA-N -1 0 397.427 3.249 50 5 biogenic GGBARM CCOC(=O)c1ccc(-n2c3cc(Cl)ccc3cc3c(=O)[n-]c(=O)nc2-3)cc1 ZINC000002249051 1398305923 /nfs/dbraw/zinc/30/59/23/1398305923.db2.gz WWFZWPZPCLPISH-UHFFFAOYSA-N -1 0 395.802 3.009 50 5 GGBARM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1 ZINC000002763728 1398318941 /nfs/dbraw/zinc/31/89/41/1398318941.db2.gz IHKSVVIOCCZBMR-QWHCGFSZSA-N -1 0 390.314 3.365 50 5 GGBARM O=C1c2ccc([N+](=O)[O-])c3c2c(ccc3[N+](=O)[O-])C(=O)N1c1ccccc1[O-] ZINC000003158526 1398327175 /nfs/dbraw/zinc/32/71/75/1398327175.db2.gz YDDWBBUHKZAEMD-UHFFFAOYSA-N -1 0 379.284 3.162 50 5 GGBARM Cc1nn(-c2ccccc2)c2[n-]cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)c12 ZINC000009316352 1398856308 /nfs/dbraw/zinc/85/63/08/1398856308.db2.gz AEICHIYMTVHBEA-UHFFFAOYSA-N -1 0 389.371 3.183 50 5 GGBARM COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000647489 206311742 /nfs/dbraw/zinc/31/17/42/206311742.db2.gz BWDNJAUUIINZMS-SFHVURJKSA-N -1 0 397.387 3.146 50 5 GGBARM CCOc1ccccc1N1CCN(Cc2cc(OC)c([O-])c([N+](=O)[O-])c2)CC1 ZINC000001227783 206369142 /nfs/dbraw/zinc/36/91/42/206369142.db2.gz GYRSWOFYLWBJHW-UHFFFAOYSA-N -1 0 387.436 3.030 50 5 GGBARM O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2 ZINC000002731981 206430910 /nfs/dbraw/zinc/43/09/10/206430910.db2.gz LIFHFMVOSXLOLB-SEGBCRLWSA-N -1 0 384.230 3.324 50 5 GGBARM CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000020133747 207178938 /nfs/dbraw/zinc/17/89/38/207178938.db2.gz FVFBUBRUIFMLQJ-INIZCTEOSA-N -1 0 386.335 3.197 50 5 GGBARM CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000020133743 207179608 /nfs/dbraw/zinc/17/96/08/207179608.db2.gz FVFBUBRUIFMLQJ-MRXNPFEDSA-N -1 0 386.335 3.197 50 5 GGBARM O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(Br)cc1 ZINC000004937754 564209316 /nfs/dbraw/zinc/20/93/16/564209316.db2.gz FJUGPALTYHRTPS-UHFFFAOYSA-N -1 0 396.222 3.190 50 5 GGBARM COc1cc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)cc1Cl ZINC000005815059 564219647 /nfs/dbraw/zinc/21/96/47/564219647.db2.gz YGNMHKLNWJWCBE-UHFFFAOYSA-N -1 0 386.813 3.375 50 5 GGBARM Cc1nn2c(nc(-c3cccc([N+](=O)[O-])c3)cc2C(=O)[O-])c1Br ZINC000020605850 564306466 /nfs/dbraw/zinc/30/64/66/564306466.db2.gz SFQCBUQKUMBDJH-UHFFFAOYSA-N -1 0 377.154 3.074 50 5 GGBARM COc1ccc(-n2nc([N+](=O)[O-])c([N-]c3ccc(C)cc3Cl)[n+]2[O-])cc1 ZINC000004828003 570284291 /nfs/dbraw/zinc/28/42/91/570284291.db2.gz ANSKOKHNLXCNQJ-UHFFFAOYSA-N -1 0 375.772 3.128 50 5 GGBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000001098136 570325172 /nfs/dbraw/zinc/32/51/72/570325172.db2.gz MMGZUUOXWSJERU-UHFFFAOYSA-N -1 0 398.400 3.043 50 5 GGBARM CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000006349452 570395551 /nfs/dbraw/zinc/39/55/51/570395551.db2.gz WEUZEUGJUBQCTD-INIZCTEOSA-N -1 0 386.335 3.197 50 5 GGBARM Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc2c3c(cccc31)C(=O)N2 ZINC000005012068 570395818 /nfs/dbraw/zinc/39/58/18/570395818.db2.gz MGRDUIVPPBNJLD-UHFFFAOYSA-N -1 0 383.385 3.423 50 5 GGBARM CC1=C(C(=O)OC2CCC(C)CC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036075039 570528684 /nfs/dbraw/zinc/52/86/84/570528684.db2.gz VRTDRDILIDKTKG-MOIAVMEXSA-N -1 0 389.408 3.050 50 5 GGBARM COCc1cc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])c(N)c21 ZINC000036008367 570559892 /nfs/dbraw/zinc/55/98/92/570559892.db2.gz ZRKWUBZDYVOZMY-UHFFFAOYSA-N -1 0 388.405 3.199 50 5 GGBARM O=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000006925861 570707874 /nfs/dbraw/zinc/70/78/74/570707874.db2.gz YWPFYEKISCJZEY-UHFFFAOYSA-N -1 0 384.314 3.422 50 5 GGBARM COc1cccc(C(=O)N[C@@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000004686326 570830697 /nfs/dbraw/zinc/83/06/97/570830697.db2.gz UNBOMAOVRJMQDA-HNNXBMFYSA-N -1 0 378.768 3.203 50 5 GGBARM CCC[C@@H]1[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]2ON1c1ccccc1 ZINC000102730771 570859405 /nfs/dbraw/zinc/85/94/05/570859405.db2.gz SRVKUUHUJMQTIZ-KZNAEPCWSA-N -1 0 381.388 3.073 50 5 GGBARM Cc1ccc(-c2nn3c(CCCC(=O)[O-])nc4ccccc4c3nc2=O)cc1C ZINC000032934912 570947425 /nfs/dbraw/zinc/94/74/25/570947425.db2.gz WPZRXPTXRVJKCV-UHFFFAOYSA-N -1 0 388.427 3.329 50 5 GGBARM Cc1c([N+](=O)[O-])c(-c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)nn1C ZINC000002731850 1398318198 /nfs/dbraw/zinc/31/81/98/1398318198.db2.gz ZXSZPAWXCCWFQY-UHFFFAOYSA-N -1 0 396.436 3.144 50 5 GGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000002763066 1398318952 /nfs/dbraw/zinc/31/89/52/1398318952.db2.gz UKHRDYCPEHNODR-UHFFFAOYSA-N -1 0 392.824 3.294 50 5 GGBARM Cc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)[O-])c2)ccc1[N+](=O)[O-] ZINC000002833175 1398320444 /nfs/dbraw/zinc/32/04/44/1398320444.db2.gz XPUYSZIZRWUREW-UHFFFAOYSA-N -1 0 393.808 3.382 50 5 GGBARM Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1[N+](=O)[O-] ZINC000003001261 1398324353 /nfs/dbraw/zinc/32/43/53/1398324353.db2.gz XYXKEAAOMMINGM-UHFFFAOYSA-N -1 0 393.808 3.382 50 5 GGBARM CCC(=O)N1[C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000003204389 1398328149 /nfs/dbraw/zinc/32/81/49/1398328149.db2.gz GHBGVJFPZCWYHG-YLJYHZDGSA-N -1 0 393.399 3.413 50 5 GGBARM O=c1[nH]c(C=Cc2ccccc2OCc2ccccc2F)nc([O-])c1[N+](=O)[O-] ZINC000012375569 1399040675 /nfs/dbraw/zinc/04/06/75/1399040675.db2.gz NPDYLQSCSXZYMW-MDZDMXLPSA-N -1 0 383.335 3.272 50 5 GGBARM O=[N+]([O-])c1ccc([C@H](c2nnn[n-]2)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000263639946 1423722993 /nfs/dbraw/zinc/72/29/93/1423722993.db2.gz PMEWIDAEHXPRJC-NSHDSACASA-N -1 0 384.705 3.355 50 5 GGBARM C[C@H](Oc1ccccc1)C(=O)N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004689769 209511511 /nfs/dbraw/zinc/51/15/11/209511511.db2.gz WRLVSFAKBTZMRE-MEDUHNTESA-N -1 0 392.795 3.348 50 5 GGBARM COc1cc(CN2CCN(c3ccccc3Cl)CC2)cc([N+](=O)[O-])c1[O-] ZINC000001227111 209316192 /nfs/dbraw/zinc/31/61/92/209316192.db2.gz LPJDJXJLZAUXMT-UHFFFAOYSA-N -1 0 377.828 3.285 50 5 GGBARM Cc1ccc2nsnc2c1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000334163082 209177305 /nfs/dbraw/zinc/17/73/05/209177305.db2.gz LAQFVTVXHMCFTP-UHFFFAOYSA-N -1 0 384.826 3.362 50 5 GGBARM O=C([O-])c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000002832654 564190240 /nfs/dbraw/zinc/19/02/40/564190240.db2.gz OHVRZFNNEYBALM-UHFFFAOYSA-N -1 0 379.781 3.073 50 5 GGBARM O=C([O-])C[C@@H](NC(=O)c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 ZINC000004580526 564204069 /nfs/dbraw/zinc/20/40/69/564204069.db2.gz OXJWTIJAWAGOQY-CQSZACIVSA-N -1 0 393.193 3.303 50 5 GGBARM COc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000004822751 564207602 /nfs/dbraw/zinc/20/76/02/564207602.db2.gz QRADYEHFHWOXNZ-UHFFFAOYSA-N -1 0 395.165 3.316 50 5 GGBARM COc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])cc(Cl)c2[O-])cc1 ZINC000004946356 564210773 /nfs/dbraw/zinc/21/07/73/564210773.db2.gz PFOWQHMAVLTBOC-UHFFFAOYSA-N -1 0 381.797 3.089 50 5 GGBARM COc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000005260058 564214192 /nfs/dbraw/zinc/21/41/92/564214192.db2.gz ZQKQTJSZCULZEU-UHFFFAOYSA-N -1 0 387.211 3.167 50 5 GGBARM COc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000005681111 564218295 /nfs/dbraw/zinc/21/82/95/564218295.db2.gz BBNDYBIRWWUILC-UHFFFAOYSA-N -1 0 387.211 3.167 50 5 GGBARM O=C(COC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1ccc(Br)cc1 ZINC000036092124 564416591 /nfs/dbraw/zinc/41/65/91/564416591.db2.gz NIFIIRYSZZNQTD-UHFFFAOYSA-N -1 0 380.150 3.103 50 5 GGBARM CCn1c2ccccc2c(N[C@@H](Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])c1=O ZINC000011615320 570236017 /nfs/dbraw/zinc/23/60/17/570236017.db2.gz XELVUTHSEHSFKQ-HNNXBMFYSA-N -1 0 381.388 3.037 50 5 GGBARM O=C(Nc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccco1 ZINC000006270511 570352362 /nfs/dbraw/zinc/35/23/62/570352362.db2.gz WLQNYNVLDZMUIA-UHFFFAOYSA-N -1 0 387.373 3.241 50 5 GGBARM O=[N+]([O-])c1ccccc1[N-]c1nc2nonc2nc1Nc1ccccc1[N+](=O)[O-] ZINC000008440966 570532061 /nfs/dbraw/zinc/53/20/61/570532061.db2.gz BJBIMYQLUWOVOS-UHFFFAOYSA-N -1 0 394.307 3.316 50 5 GGBARM COC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000004134588 570961327 /nfs/dbraw/zinc/96/13/27/570961327.db2.gz KGJRQSSXMTYFQR-UHFFFAOYSA-N -1 0 390.373 3.237 50 5 GGBARM CCC[C@H](NC(=O)COc1ccc2c3ccccc3c(=O)oc2c1C)C(=O)[O-] ZINC000002160474 570982126 /nfs/dbraw/zinc/98/21/26/570982126.db2.gz XRHGWOKACIUHQB-INIZCTEOSA-N -1 0 383.400 3.003 50 5 biogenic GGBARM CCc1ccc(-c2nn3c(SCC(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000585157929 570989261 /nfs/dbraw/zinc/98/92/61/570989261.db2.gz ODXCIGVSWBPOGF-UHFFFAOYSA-N -1 0 392.440 3.044 50 5 GGBARM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000002828520 1398320384 /nfs/dbraw/zinc/32/03/84/1398320384.db2.gz IRTWRGMPOGJWEP-UHFFFAOYSA-N -1 0 393.808 3.382 50 5 GGBARM CCC(=O)N1[C@H](C(=O)[O-])Cc2c3ccccc3[nH]c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003204395 1398327745 /nfs/dbraw/zinc/32/77/45/1398327745.db2.gz GHBGVJFPZCWYHG-PXNSSMCTSA-N -1 0 393.399 3.413 50 5 GGBARM COc1ccc(OC)c(C(=O)c2coc3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c23)c1 ZINC000003182544 1398327764 /nfs/dbraw/zinc/32/77/64/1398327764.db2.gz BCSAPBAFNHUAJG-UHFFFAOYSA-N -1 0 388.288 3.203 50 5 GGBARM CCC(=O)N1[C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003204391 1398327792 /nfs/dbraw/zinc/32/77/92/1398327792.db2.gz GHBGVJFPZCWYHG-XLIONFOSSA-N -1 0 393.399 3.413 50 5 GGBARM O=C([O-])c1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004013670 1398376523 /nfs/dbraw/zinc/37/65/23/1398376523.db2.gz KSDVAPCASJRMAD-UHFFFAOYSA-N -1 0 375.812 3.269 50 5 GGBARM CCn1nc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccccc3nc21 ZINC000009332918 1398856826 /nfs/dbraw/zinc/85/68/26/1398856826.db2.gz PIVBHIAHHNRZQT-UHFFFAOYSA-N -1 0 397.416 3.313 50 5 GGBARM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccco1 ZINC000001125638 212220040 /nfs/dbraw/zinc/22/00/40/212220040.db2.gz AAYOEDBEMMGHBQ-UHFFFAOYSA-N -1 0 387.373 3.241 50 5 GGBARM COc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)[O-])cc1OC ZINC000001072053 212213645 /nfs/dbraw/zinc/21/36/45/212213645.db2.gz NJIDYCNKATVJHY-UHFFFAOYSA-N -1 0 380.740 3.216 50 5 GGBARM CCOC(=O)c1c(C)c(C)sc1NC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-] ZINC000002942597 220587512 /nfs/dbraw/zinc/58/75/12/220587512.db2.gz WAHYPLPWYWLDHR-UHFFFAOYSA-N -1 0 392.389 3.400 50 5 GGBARM COCc1cc(C)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3[O-])c(N)c21 ZINC000006659313 220948943 /nfs/dbraw/zinc/94/89/43/220948943.db2.gz QFAOATIQHKUHBD-UHFFFAOYSA-N -1 0 388.405 3.199 50 5 GGBARM O=C([O-])COc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1 ZINC000008187266 221030527 /nfs/dbraw/zinc/03/05/27/221030527.db2.gz UULXVQIWTWMOAI-UHFFFAOYSA-N -1 0 392.323 3.012 50 5 GGBARM CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1C(=O)[O-] ZINC000014632536 221313273 /nfs/dbraw/zinc/31/32/73/221313273.db2.gz PZDLUFKERYIQLD-JQWIXIFHSA-N -1 0 386.788 3.090 50 5 GGBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Cl ZINC000016757001 221370613 /nfs/dbraw/zinc/37/06/13/221370613.db2.gz LTQLEPLPVYZVJV-UHFFFAOYSA-N -1 0 378.797 3.301 50 5 GGBARM CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc(C(=O)[O-])cc2)CC1 ZINC000020142836 221474811 /nfs/dbraw/zinc/47/48/11/221474811.db2.gz BEYXXAGXLQSUEC-UHFFFAOYSA-N -1 0 397.431 3.459 50 5 GGBARM O=C(C=C([O-])c1ccc([N+](=O)[O-])cc1)CCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000104162469 222498880 /nfs/dbraw/zinc/49/88/80/222498880.db2.gz DZTZDSAVOPKWBV-UHFFFAOYSA-N -1 0 385.332 3.064 50 5 GGBARM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002829124 564190570 /nfs/dbraw/zinc/19/05/70/564190570.db2.gz UZHBSGQZSSBTLR-UHFFFAOYSA-N -1 0 379.781 3.073 50 5 GGBARM O=C([O-])C[C@H](NC(=O)c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 ZINC000004580527 564203927 /nfs/dbraw/zinc/20/39/27/564203927.db2.gz OXJWTIJAWAGOQY-AWEZNQCLSA-N -1 0 393.193 3.303 50 5 GGBARM O=C([O-])c1cc(Br)ccc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000004691285 564205168 /nfs/dbraw/zinc/20/51/68/564205168.db2.gz PSOFFMRHSHZDMS-UHFFFAOYSA-N -1 0 395.165 3.073 50 5 GGBARM CC(C)Oc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br ZINC000005041817 564211412 /nfs/dbraw/zinc/21/14/12/564211412.db2.gz IIGCWXGOZFXUHM-HWKANZROSA-N -1 0 396.197 3.104 50 5 GGBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Br)cc1F ZINC000005680002 564218775 /nfs/dbraw/zinc/21/87/75/564218775.db2.gz JBFZLDMXOALGCO-UHFFFAOYSA-N -1 0 375.175 3.297 50 5 GGBARM CCn1c2ccccc2c2oc(=O)c(Cc3ccc([N+](=O)[O-])cc3)c([O-])c2c1=O ZINC000004038371 570355251 /nfs/dbraw/zinc/35/52/51/570355251.db2.gz ZCIAAFZMOZKIBO-UHFFFAOYSA-N -1 0 392.367 3.332 50 5 GGBARM C[C@@H]1CN(c2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000004978728 570386143 /nfs/dbraw/zinc/38/61/43/570386143.db2.gz OGMBAKGZBAWXRQ-CHWSQXEVSA-N -1 0 384.388 3.138 50 5 GGBARM CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000006349455 570395573 /nfs/dbraw/zinc/39/55/73/570395573.db2.gz WEUZEUGJUBQCTD-MRXNPFEDSA-N -1 0 386.335 3.197 50 5 GGBARM O=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036003613 570509016 /nfs/dbraw/zinc/50/90/16/570509016.db2.gz XGPVQSODBRKTBN-UHFFFAOYSA-N -1 0 384.314 3.422 50 5 GGBARM Cc1nn(-c2ccccc2)c2[n-]cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)c12 ZINC000007424027 570841093 /nfs/dbraw/zinc/84/10/93/570841093.db2.gz YIVBRDCRZBQARO-UHFFFAOYSA-N -1 0 389.371 3.183 50 5 GGBARM Cc1nn(-c2ccccc2)c2[n-]cc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c12 ZINC000007424026 570841183 /nfs/dbraw/zinc/84/11/83/570841183.db2.gz MBVOLJNFSYUPSU-UHFFFAOYSA-N -1 0 389.371 3.183 50 5 GGBARM CCCC[C@H](NC(=O)COc1ccc2c3ccccc3c(=O)oc2c1C)C(=O)[O-] ZINC000002125917 570958105 /nfs/dbraw/zinc/95/81/05/570958105.db2.gz AYSAAPAFNRICIG-KRWDZBQOSA-N -1 0 397.427 3.393 50 5 biogenic GGBARM COc1ccc([N-]c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])cc1Cl ZINC000004807987 570995563 /nfs/dbraw/zinc/99/55/63/570995563.db2.gz MOYBYRFGLXJLRQ-UHFFFAOYSA-N -1 0 396.190 3.473 50 5 GGBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3cn4cccnc4n3)cc2)cc1 ZINC000004809421 570995685 /nfs/dbraw/zinc/99/56/85/570995685.db2.gz HRDMMHTTWLTFHY-UHFFFAOYSA-N -1 0 395.400 3.105 50 5 GGBARM O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000003878499 1398376108 /nfs/dbraw/zinc/37/61/08/1398376108.db2.gz XHSFKUFTMVTAPU-UHFFFAOYSA-N -1 0 375.450 3.330 50 5 GGBARM