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@@H](NCc1cc(=O)n2cccc(C)c2n1)c1cccc([N+](=O)[O-])c1 ZINC000181563788 496448030 /nfs/dbraw/zinc/44/80/30/496448030.db2.gz NIEHORCBJIPSPM-QGZVFWFLSA-N 0 1 352.394 3.152 10 5 FGBEMN COc1ccc(-c2n[nH]c(-c3ccc(Br)o3)n2)cc1[N+](=O)[O-] ZINC000072237737 205503905 /nfs/dbraw/zinc/50/39/05/205503905.db2.gz BUERWNUNDRBOFJ-UHFFFAOYSA-N 0 1 365.143 3.411 10 5 FGBEMN CC[C@H](N[C@@H](C)C(=O)NCc1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000090068424 494436115 /nfs/dbraw/zinc/43/61/15/494436115.db2.gz UJGBVFCWEHPNBG-UGSOOPFHSA-N 0 1 359.401 3.480 10 5 FGBEMN CC[C@H](N[C@@H](C)C(=O)NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000090068787 494436162 /nfs/dbraw/zinc/43/61/62/494436162.db2.gz VMOGSUHXLRGVGN-UGSOOPFHSA-N 0 1 359.401 3.480 10 5 FGBEMN O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(F)(F)F ZINC000122027089 494911464 /nfs/dbraw/zinc/91/14/64/494911464.db2.gz RBPFYVJKMNVGLY-AWEZNQCLSA-N 0 1 374.340 3.047 10 5 FGBEMN Cn1cc([C@@H]2CCN(Cc3csc(-c4cccc([N+](=O)[O-])c4)n3)C2)cn1 ZINC000128364155 495086023 /nfs/dbraw/zinc/08/60/23/495086023.db2.gz MSBMVPIKTCXTDS-CQSZACIVSA-N 0 1 369.450 3.441 10 5 FGBEMN CCn1cnnc1[C@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2OC(C)C)C1 ZINC000104681888 495296241 /nfs/dbraw/zinc/29/62/41/495296241.db2.gz AOHBJFQEOBLJSP-HNNXBMFYSA-N 0 1 373.457 3.373 10 5 FGBEMN CCn1cnnc1[C@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2OC(C)C)C1 ZINC000104681888 495296245 /nfs/dbraw/zinc/29/62/45/495296245.db2.gz AOHBJFQEOBLJSP-HNNXBMFYSA-N 0 1 373.457 3.373 10 5 FGBEMN COc1ccc([C@@H](C)NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1OC ZINC000180865305 496176568 /nfs/dbraw/zinc/17/65/68/496176568.db2.gz PHYLIHXKVOXIRX-CYBMUJFWSA-N 0 1 373.409 3.210 10 5 FGBEMN O=C(NC[C@H]1CCCC[N@H+]1Cc1ccccc1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000379704076 499542897 /nfs/dbraw/zinc/54/28/97/499542897.db2.gz HOSFVLDLHRKAAV-MRXNPFEDSA-N 0 1 369.421 3.085 10 5 FGBEMN Cc1csc([C@@H]2CCCN(C(=O)c3[nH]nc4ccc([N+](=O)[O-])cc43)C2)n1 ZINC000173588235 495600429 /nfs/dbraw/zinc/60/04/29/495600429.db2.gz DNISDJGQUDYZDY-LLVKDONJSA-N 0 1 371.422 3.256 10 5 FGBEMN CCN1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2SC(C)C)C1 ZINC000181248520 496327206 /nfs/dbraw/zinc/32/72/06/496327206.db2.gz DEALPLVFBHHNTO-CYBMUJFWSA-N 0 1 351.472 3.309 10 5 FGBEMN CC[N@@H+](CC(=O)[O-])C1CC(Nc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)C1 ZINC000263541168 497798236 /nfs/dbraw/zinc/79/82/36/497798236.db2.gz CUQBEMGKLPPUDW-UHFFFAOYSA-N 0 1 370.409 3.006 10 5 FGBEMN CC[C@@H](N[C@H](Cc1ccc(Cl)cc1)C(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000185943778 712705502 /nfs/dbraw/zinc/70/55/02/712705502.db2.gz YWELECIRAPWSJR-IAGOWNOFSA-N 0 1 361.829 3.386 10 5 FGBEMN COC(=O)c1ccc(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1 ZINC000040646816 205075069 /nfs/dbraw/zinc/07/50/69/205075069.db2.gz KTKJSYMQTDVJHX-UHFFFAOYSA-N 0 1 366.337 3.054 10 5 FGBEMN CC[C@@H](N[C@H](C)C(=O)NCc1cccc(OC)c1)c1cccc([N+](=O)[O-])c1 ZINC000178675287 496537136 /nfs/dbraw/zinc/53/71/36/496537136.db2.gz VTFNTQWJXQACIJ-AUUYWEPGSA-N 0 1 371.437 3.349 10 5 FGBEMN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)N1CCN2CCCC[C@@H]2C1 ZINC000181786247 496544502 /nfs/dbraw/zinc/54/45/02/496544502.db2.gz SGZUFAVWAABKPN-GFCCVEGCSA-N 0 1 372.347 3.316 10 5 FGBEMN CC[N@@H+](CC(=O)[O-])C1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1 ZINC000263541371 497798328 /nfs/dbraw/zinc/79/83/28/497798328.db2.gz DAQGZCIRDMKNQM-UHFFFAOYSA-N 0 1 362.213 3.251 10 5 FGBEMN CCc1ccc([C@@H](C)NCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000120438124 495377843 /nfs/dbraw/zinc/37/78/43/495377843.db2.gz MUZDWZAQCPPSCA-CYBMUJFWSA-N 0 1 357.410 3.455 10 5 FGBEMN CC[C@@H](N[C@@H](C)C(=O)NCc1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000178677480 496536244 /nfs/dbraw/zinc/53/62/44/496536244.db2.gz UJGBVFCWEHPNBG-SCLBCKFNSA-N 0 1 359.401 3.480 10 5 FGBEMN C[C@@H](C[N@@H+](C)Cc1ccccc1)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000182098834 705825710 /nfs/dbraw/zinc/82/57/10/705825710.db2.gz ZBOVSUPFSBOPCF-ZDUSSCGKSA-N 0 1 361.829 3.499 10 5 FGBEMN C[C@@H](N[C@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000046170941 494500517 /nfs/dbraw/zinc/50/05/17/494500517.db2.gz MNQGTJNQXQEECC-CHWSQXEVSA-N 0 1 371.393 3.044 10 5 FGBEMN CCOCCN1CCN(c2ccc3ncccc3c2[N+](=O)[O-])C[C@H]1CC ZINC000112080448 495142633 /nfs/dbraw/zinc/14/26/33/495142633.db2.gz FQEKKYKJXOHATK-OAHLLOKOSA-N 0 1 358.442 3.080 10 5 FGBEMN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(Cn2cccn2)CC1 ZINC000106182475 495426523 /nfs/dbraw/zinc/42/65/23/495426523.db2.gz YRCMSIWIJYLJRN-UHFFFAOYSA-N 0 1 358.442 3.491 10 5 FGBEMN CC[C@H](N[C@H](C)C(=O)Nc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000178673328 496537113 /nfs/dbraw/zinc/53/71/13/496537113.db2.gz GOZVMCPWVTWCGT-WBMJQRKESA-N 0 1 371.393 3.391 10 5 FGBEMN CC[C@H](N[C@H](Cc1ccc(Cl)cc1)C(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000185943759 712705479 /nfs/dbraw/zinc/70/54/79/712705479.db2.gz YWELECIRAPWSJR-DLBZAZTESA-N 0 1 361.829 3.386 10 5 FGBEMN CC[C@H](N[C@@H](C)C(=O)NCc1ccccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000090068386 494435798 /nfs/dbraw/zinc/43/57/98/494435798.db2.gz LITQASOURFNFQJ-KSSFIOAISA-N 0 1 371.437 3.349 10 5 FGBEMN O=[N+]([O-])c1ccccc1C=CCNCc1n[nH]c(COc2ccccc2)n1 ZINC000472074813 502221348 /nfs/dbraw/zinc/22/13/48/502221348.db2.gz PGRDMXYJXQNLLF-VURMDHGXSA-N 0 1 365.393 3.095 10 5 FGBEMN C[C@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000046170935 494500541 /nfs/dbraw/zinc/50/05/41/494500541.db2.gz MNQGTJNQXQEECC-STQMWFEESA-N 0 1 371.393 3.044 10 5 FGBEMN CC1(C)CCc2ccccc2[C@H]1NCc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000183131884 495847948 /nfs/dbraw/zinc/84/79/48/495847948.db2.gz XCOUXCCKBSGRSG-GOSISDBHSA-N 0 1 353.422 3.497 10 5 FGBEMN CC[C@H](NCC(=O)Nc1ccc(OC)cc1OC)c1cccc([N+](=O)[O-])c1 ZINC000181526728 496432477 /nfs/dbraw/zinc/43/24/77/496432477.db2.gz RXORKCQZMMGUTB-INIZCTEOSA-N 0 1 373.409 3.291 10 5 FGBEMN CC(=O)N[C@@H]1CCCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1 ZINC000153868848 496607667 /nfs/dbraw/zinc/60/76/67/496607667.db2.gz HRHXZDNKPQYUGB-CQSZACIVSA-N 0 1 359.451 3.424 10 5 FGBEMN C[C@H]1C[N@H+]2CCCC[C@H]2CN1c1ccc(Br)cc1[N+](=O)[O-] ZINC000252661453 497317219 /nfs/dbraw/zinc/31/72/19/497317219.db2.gz KMXLGPWYBBTNGV-AAEUAGOBSA-N 0 1 354.248 3.420 10 5 FGBEMN C[C@H]1CN2CCCC[C@H]2CN1c1ccc(Br)cc1[N+](=O)[O-] ZINC000252661453 497317222 /nfs/dbraw/zinc/31/72/22/497317222.db2.gz KMXLGPWYBBTNGV-AAEUAGOBSA-N 0 1 354.248 3.420 10 5 FGBEMN CC(C)Nc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-] ZINC000040597502 208258301 /nfs/dbraw/zinc/25/83/01/208258301.db2.gz PMOWBVCUKITTAV-UHFFFAOYSA-N 0 1 353.180 3.106 10 5 FGBEMN O=C([O-])CCC[N@@H+](CCOc1ccc([N+](=O)[O-])cc1)Cc1ccccc1 ZINC000071261344 208759182 /nfs/dbraw/zinc/75/91/82/208759182.db2.gz HQVUMWOVZMGZNI-UHFFFAOYSA-N 0 1 358.394 3.341 10 5 FGBEMN CC[C@H](N[C@H](C)C(=O)NCc1cccc(OC)c1)c1cccc([N+](=O)[O-])c1 ZINC000090068401 494435968 /nfs/dbraw/zinc/43/59/68/494435968.db2.gz VTFNTQWJXQACIJ-KUHUBIRLSA-N 0 1 371.437 3.349 10 5 FGBEMN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(c2ccnn2C)CC1 ZINC000104681571 495296095 /nfs/dbraw/zinc/29/60/95/495296095.db2.gz RDWSHUJZJALPFN-UHFFFAOYSA-N 0 1 358.442 3.495 10 5 FGBEMN CC[N@H+]1CCC[C@H]1CN(C)C(=O)[C@H](C)Sc1ccc([N+](=O)[O-])cc1 ZINC000245429402 497400728 /nfs/dbraw/zinc/40/07/28/497400728.db2.gz KJGQQQMUGNREBJ-ZFWWWQNUSA-N 0 1 351.472 3.018 10 5 FGBEMN C[C@H]1CN2CCCC[C@@H]2CN1c1ccc(Br)cc1[N+](=O)[O-] ZINC000083704221 494031061 /nfs/dbraw/zinc/03/10/61/494031061.db2.gz KMXLGPWYBBTNGV-WCQYABFASA-N 0 1 354.248 3.420 10 5 FGBEMN C[C@@H](NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC000123669459 495169436 /nfs/dbraw/zinc/16/94/36/495169436.db2.gz GNGPCBMWUCVFRJ-MRVPVSSYSA-N 0 1 360.313 3.052 10 5 FGBEMN CC[C@H](NC(=O)c1c[nH]c2ccccc2c1=O)c1cccc([N+](=O)[O-])c1 ZINC000175456388 496399570 /nfs/dbraw/zinc/39/95/70/496399570.db2.gz QMTZNCWDLIGICJ-INIZCTEOSA-N 0 1 351.362 3.317 10 5 FGBEMN CC[C@H](NCC(=O)Nc1cc(OC)ccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000181539165 496437075 /nfs/dbraw/zinc/43/70/75/496437075.db2.gz AFRJTFRAUFYWQM-INIZCTEOSA-N 0 1 373.409 3.291 10 5 FGBEMN Cc1ccc([C@H]2CCCCN2C[C@H](O)COc2ccccc2[N+](=O)[O-])o1 ZINC000181909390 496596657 /nfs/dbraw/zinc/59/66/57/496596657.db2.gz OFFPNOJWKFATIF-JKSUJKDBSA-N 0 1 360.410 3.463 10 5 FGBEMN CC[C@@H](NCc1ccc(N(C)CCOC)nc1)c1cccc([N+](=O)[O-])c1 ZINC000191289969 497770194 /nfs/dbraw/zinc/77/01/94/497770194.db2.gz ZUJAKAAHDISWHZ-GOSISDBHSA-N 0 1 358.442 3.313 10 5 FGBEMN COc1ccc(CN2CCCN(c3cc(F)ccc3[N+](=O)[O-])CC2)cc1 ZINC000302870102 498608086 /nfs/dbraw/zinc/60/80/86/498608086.db2.gz XZJBRJHKWFVALD-UHFFFAOYSA-N 0 1 359.401 3.455 10 5 FGBEMN C[NH+](C)[C@@H](Cc1ccccc1)C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000186070095 712708582 /nfs/dbraw/zinc/70/85/82/712708582.db2.gz UWCRGKDJOKJTBU-HNNXBMFYSA-N 0 1 363.801 3.065 10 5 FGBEMN CC(C)(C)OC(=O)N1CC([N+](=O)[O-])[C@@H](c2cc(F)c(F)cc2F)CC1=O ZINC000098091273 209205832 /nfs/dbraw/zinc/20/58/32/209205832.db2.gz ZNMZKKSEBUSGLX-NOZJJQNGSA-N 0 1 374.315 3.000 10 5 FGBEMN CCCNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-] ZINC000040596905 208258557 /nfs/dbraw/zinc/25/85/57/208258557.db2.gz KNIBAVDEKWWMHO-UHFFFAOYSA-N 0 1 353.180 3.108 10 5 FGBEMN Cc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C)cc1[N+](=O)[O-] ZINC000177840617 496218289 /nfs/dbraw/zinc/21/82/89/496218289.db2.gz ZSPBPIUGGXUFSW-BEFAXECRSA-N 0 1 355.438 3.253 10 5 FGBEMN CC[C@H](NCC(=O)Nc1ccc(NC(C)=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000181548267 496440316 /nfs/dbraw/zinc/44/03/16/496440316.db2.gz KMJBQPVVCSYHHF-SFHVURJKSA-N 0 1 370.409 3.233 10 5 FGBEMN COc1cc([N+](=O)[O-])ccc1NC(=O)CN[C@@H](C)c1ccc(F)c(F)c1 ZINC000008248248 494078605 /nfs/dbraw/zinc/07/86/05/494078605.db2.gz GKBMKKCIWFEBDU-JTQLQIEISA-N 0 1 365.336 3.171 10 5 FGBEMN CC[C@H](N[C@@H](C)C(=O)Nc1ccnn1C(C)C)c1cccc([N+](=O)[O-])c1 ZINC000090068754 494435822 /nfs/dbraw/zinc/43/58/22/494435822.db2.gz LVPSWDQPQMKZMW-BBRMVZONSA-N 0 1 359.430 3.440 10 5 FGBEMN CC[C@H](N[C@H](C)C(=O)Nc1ccnn1C(C)C)c1cccc([N+](=O)[O-])c1 ZINC000090068755 494436106 /nfs/dbraw/zinc/43/61/06/494436106.db2.gz LVPSWDQPQMKZMW-CJNGLKHVSA-N 0 1 359.430 3.440 10 5 FGBEMN COc1ccc([C@@H](C)N[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC ZINC000056182396 494467420 /nfs/dbraw/zinc/46/74/20/494467420.db2.gz WYQKGYBIYJATHF-OLZOCXBDSA-N 0 1 373.409 3.290 10 5 FGBEMN C[C@@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000046170939 494500767 /nfs/dbraw/zinc/50/07/67/494500767.db2.gz MNQGTJNQXQEECC-QWHCGFSZSA-N 0 1 371.393 3.044 10 5 FGBEMN Cn1cc([C@H]2CCCN2Cc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cn1 ZINC000131813826 494740947 /nfs/dbraw/zinc/74/09/47/494740947.db2.gz OFCXNOPZNOQHGW-GOSISDBHSA-N 0 1 366.425 3.066 10 5 FGBEMN CN(Cc1ccc([N+](=O)[O-])cc1)C[C@H](c1cccs1)N1CCOCC1 ZINC000106160878 495420372 /nfs/dbraw/zinc/42/03/72/495420372.db2.gz PCBXEVKQABSIFY-QGZVFWFLSA-N 0 1 361.467 3.162 10 5 FGBEMN CCN(CC)c1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-] ZINC000040608036 208259272 /nfs/dbraw/zinc/25/92/72/208259272.db2.gz VBMZFEFYYQCPPD-UHFFFAOYSA-N 0 1 367.207 3.132 10 5 FGBEMN O=[N+]([O-])c1cccc(CN(C[C@H](O)COCc2ccccc2)C2CC2)c1 ZINC000153316421 496418710 /nfs/dbraw/zinc/41/87/10/496418710.db2.gz MRTFYOORVCRMSX-FQEVSTJZSA-N 0 1 356.422 3.137 10 5 FGBEMN CC[C@@H](NCC(=O)Nc1cc(OC)ccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000181539182 496437125 /nfs/dbraw/zinc/43/71/25/496437125.db2.gz AFRJTFRAUFYWQM-MRXNPFEDSA-N 0 1 373.409 3.291 10 5 FGBEMN CN(Cc1ccccc1[N+](=O)[O-])C[C@@H](O)COCc1ccc(Cl)cc1 ZINC000192707399 497190730 /nfs/dbraw/zinc/19/07/30/497190730.db2.gz GOMNEBAXHTZFCF-QGZVFWFLSA-N 0 1 364.829 3.258 10 5 FGBEMN COc1ccccc1[C@@H](C[N+](=O)[O-])c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000584655820 507436388 /nfs/dbraw/zinc/43/63/88/507436388.db2.gz RQUOIFDVXTZNIL-MRXNPFEDSA-N 0 1 353.378 3.304 10 5 FGBEMN C[C@H](N[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(F)c(F)c1 ZINC000109146880 494838831 /nfs/dbraw/zinc/83/88/31/494838831.db2.gz JIFJUZJARBXQNJ-APPDUMDISA-N 0 1 361.348 3.329 10 5 FGBEMN COc1cc(N2CC[C@@H](CNc3cccc(C)n3)C2)c([N+](=O)[O-])cc1F ZINC000124111202 495235254 /nfs/dbraw/zinc/23/52/54/495235254.db2.gz TVHSYNDLXNLBOI-ZDUSSCGKSA-N 0 1 360.389 3.384 10 5 FGBEMN CC[C@H](NCC(=O)NCc1cccc(COC)c1)c1cccc([N+](=O)[O-])c1 ZINC000181543453 496439249 /nfs/dbraw/zinc/43/92/49/496439249.db2.gz UIMNDJXIEGRFRR-IBGZPJMESA-N 0 1 371.437 3.098 10 5 FGBEMN O=C(c1ccccc1)c1ccc(N2CCN3CCC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000248739841 497093911 /nfs/dbraw/zinc/09/39/11/497093911.db2.gz ALBFALRKRUBBTK-KRWDZBQOSA-N 0 1 351.406 3.110 10 5 FGBEMN COc1ccc(NC(=O)CN[C@H](C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000008248216 494078474 /nfs/dbraw/zinc/07/84/74/494078474.db2.gz NWXYFSQRSRSJFM-SNVBAGLBSA-N 0 1 365.336 3.171 10 5 FGBEMN Cc1ccc([C@@H]2CCCCN2C[C@H](O)COc2cccc([N+](=O)[O-])c2)o1 ZINC000124679926 495326582 /nfs/dbraw/zinc/32/65/82/495326582.db2.gz FGLYPGYMFXTWPU-WMZOPIPTSA-N 0 1 360.410 3.463 10 5 FGBEMN CCOc1ccc([N+](=O)[O-])cc1CN1CCC[C@@H](Cn2nc(C)nc2C)C1 ZINC000175199277 496287925 /nfs/dbraw/zinc/28/79/25/496287925.db2.gz TVSNXOCWVNIYTP-MRXNPFEDSA-N 0 1 373.457 3.114 10 5 FGBEMN O=[N+]([O-])c1ccc(-c2nc(CN3CC[C@]4(O)CCCC[C@H]4C3)co2)cc1 ZINC000245848450 497550251 /nfs/dbraw/zinc/55/02/51/497550251.db2.gz IXIGUVHILRMBIP-HNAYVOBHSA-N 0 1 357.410 3.377 10 5 FGBEMN O=C([O-])c1cnc(NC[C@@H]2CCCC[N@H+]2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000379616951 499542035 /nfs/dbraw/zinc/54/20/35/499542035.db2.gz MPVIPOJYFUPPDA-INIZCTEOSA-N 0 1 370.409 3.155 10 5 FGBEMN O=[N+]([O-])c1ccc(-c2nc(CN3CC[C@]4(O)CCCC[C@@H]4C3)co2)cc1 ZINC000089910023 494399022 /nfs/dbraw/zinc/39/90/22/494399022.db2.gz IXIGUVHILRMBIP-DNVCBOLYSA-N 0 1 357.410 3.377 10 5 FGBEMN C[C@@H](N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 ZINC000046170937 494500435 /nfs/dbraw/zinc/50/04/35/494500435.db2.gz MNQGTJNQXQEECC-OLZOCXBDSA-N 0 1 371.393 3.044 10 5 FGBEMN CCn1cc(CN2CCCN(C/C=C/c3ccccc3[N+](=O)[O-])CC2)cn1 ZINC000121613839 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359.401 3.480 10 5 FGBEMN COc1ccc([C@H](C)N[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC ZINC000120456179 495383181 /nfs/dbraw/zinc/38/31/81/495383181.db2.gz BFRJIOLWWXQSEN-QWHCGFSZSA-N 0 1 373.409 3.290 10 5 FGBEMN Cc1ccc([C@@H]2CCCCN2C[C@H](O)COc2ccccc2[N+](=O)[O-])o1 ZINC000181909375 496595753 /nfs/dbraw/zinc/59/57/53/496595753.db2.gz OFFPNOJWKFATIF-HOTGVXAUSA-N 0 1 360.410 3.463 10 5 FGBEMN CC[N@@H+](CC(=O)[O-])C1CCN(Cc2ccc(C(C)C)c([N+](=O)[O-])c2)CC1 ZINC000263533063 497796970 /nfs/dbraw/zinc/79/69/70/497796970.db2.gz XPNCJUOZXIPWIP-UHFFFAOYSA-N 0 1 363.458 3.089 10 5 FGBEMN C[C@@H](N[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(F)c(F)c1 ZINC000109146885 494838224 /nfs/dbraw/zinc/83/82/24/494838224.db2.gz JIFJUZJARBXQNJ-DIFFPNOSSA-N 0 1 361.348 3.329 10 5 FGBEMN Cc1cc(C[C@@H](C)Nc2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)[nH]n1 ZINC000133528387 495024374 /nfs/dbraw/zinc/02/43/74/495024374.db2.gz GCLPWGYGGKPMGW-LLVKDONJSA-N 0 1 352.398 3.435 10 5 FGBEMN O=C(CCN1CCCC[C@@H]1c1cn[nH]c1)Nc1cc([N+](=O)[O-])ccc1F ZINC000129076024 495192455 /nfs/dbraw/zinc/19/24/55/495192455.db2.gz PGBNAMZOYFPUDH-MRXNPFEDSA-N 0 1 361.377 3.013 10 5 FGBEMN CC[C@H](N[C@@H](C)C(=O)NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000178672507 496535261 /nfs/dbraw/zinc/53/52/61/496535261.db2.gz NUQNOKDDIWGRDZ-GUYCJALGSA-N 0 1 370.409 3.372 10 5 FGBEMN CC[C@@H](N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000178673316 496536279 /nfs/dbraw/zinc/53/62/79/496536279.db2.gz GOZVMCPWVTWCGT-BLLLJJGKSA-N 0 1 371.393 3.391 10 5 FGBEMN CC[C@@H](N[C@@H](C)C(=O)NCCc1cccs1)c1cccc([N+](=O)[O-])c1 ZINC000178678850 496537630 /nfs/dbraw/zinc/53/76/30/496537630.db2.gz SQTLIFYLPZIKEB-SUMWQHHRSA-N 0 1 361.467 3.444 10 5 FGBEMN O=C([O-])C[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1Br ZINC000038027982 211358795 /nfs/dbraw/zinc/35/87/95/211358795.db2.gz ATGLKWPRWZZQOR-NSHDSACASA-N 0 1 357.204 3.187 10 5 FGBEMN C[C@H](NCC(=O)N1CCc2cc([N+](=O)[O-])ccc21)c1ccc(F)c(F)c1 ZINC000119686012 495217677 /nfs/dbraw/zinc/21/76/77/495217677.db2.gz QPZRPFNPDCLYIC-NSHDSACASA-N 0 1 361.348 3.113 10 5 FGBEMN CC[C@@H](N[C@H](C)C(=O)NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000178672554 496535480 /nfs/dbraw/zinc/53/54/80/496535480.db2.gz NUQNOKDDIWGRDZ-CXAGYDPISA-N 0 1 370.409 3.372 10 5 FGBEMN CC[C@@H](N[C@H](C)C(=O)NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000178675109 496536290 /nfs/dbraw/zinc/53/62/90/496536290.db2.gz VMOGSUHXLRGVGN-FZKQIMNGSA-N 0 1 359.401 3.480 10 5 FGBEMN CN(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cnn(C)c1 ZINC000301290619 498042015 /nfs/dbraw/zinc/04/20/15/498042015.db2.gz OWAXCTRPADQDIZ-CQSZACIVSA-N 0 1 357.336 3.062 10 5 FGBEMN O=C([O-])C[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1Br ZINC000038027981 211358729 /nfs/dbraw/zinc/35/87/29/211358729.db2.gz ATGLKWPRWZZQOR-LLVKDONJSA-N 0 1 357.204 3.187 10 5 FGBEMN CC[C@@H](NCC(=O)NCc1ccccc1COC)c1cccc([N+](=O)[O-])c1 ZINC000181543433 496439041 /nfs/dbraw/zinc/43/90/41/496439041.db2.gz MMTUMUWKHLPDGK-LJQANCHMSA-N 0 1 371.437 3.098 10 5 FGBEMN CC[C@H](N[C@H](C)C(=O)NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000178672537 496535229 /nfs/dbraw/zinc/53/52/29/496535229.db2.gz NUQNOKDDIWGRDZ-DYVFJYSZSA-N 0 1 370.409 3.372 10 5 FGBEMN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)N1CCN2CCCC[C@H]2C1 ZINC000181786268 496543881 /nfs/dbraw/zinc/54/38/81/496543881.db2.gz SGZUFAVWAABKPN-LBPRGKRZSA-N 0 1 372.347 3.316 10 5 FGBEMN COc1ccc(-c2n[nH]c(-c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1OC ZINC000072237724 494145213 /nfs/dbraw/zinc/14/52/13/494145213.db2.gz GMIRVIJDYBWGBD-UHFFFAOYSA-N 0 1 356.338 3.073 10 5 FGBEMN COc1ccc(-c2nc(-c3ccc(OC)c([N+](=O)[O-])c3)n[nH]2)cc1OC ZINC000072237724 494145216 /nfs/dbraw/zinc/14/52/16/494145216.db2.gz GMIRVIJDYBWGBD-UHFFFAOYSA-N 0 1 356.338 3.073 10 5 FGBEMN CC[C@H](N[C@@H](C)C(=O)NCc1cccc(OC)c1)c1cccc([N+](=O)[O-])c1 ZINC000090068400 494436321 /nfs/dbraw/zinc/43/63/21/494436321.db2.gz VTFNTQWJXQACIJ-LIRRHRJNSA-N 0 1 371.437 3.349 10 5 FGBEMN COc1ccc([C@H](C)N[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000056182291 494466493 /nfs/dbraw/zinc/46/64/93/494466493.db2.gz PSUZKIJSOOFNLS-STQMWFEESA-N 0 1 373.409 3.290 10 5 FGBEMN C[C@H](N[C@@H](C)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000046170987 494500708 /nfs/dbraw/zinc/50/07/08/494500708.db2.gz LEKSDLRDCRDLSM-STQMWFEESA-N 0 1 371.393 3.044 10 5 FGBEMN CC[C@@H](N[C@@H](C)C(=O)Nc1ccnn1C(C)C)c1cccc([N+](=O)[O-])c1 ZINC000178675633 496536928 /nfs/dbraw/zinc/53/69/28/496536928.db2.gz LVPSWDQPQMKZMW-XJKSGUPXSA-N 0 1 359.430 3.440 10 5 FGBEMN CCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000188100760 496683217 /nfs/dbraw/zinc/68/32/17/496683217.db2.gz SWLNZKKZMHRBGT-RDJZCZTQSA-N 0 1 362.451 3.263 10 5 FGBEMN COc1ccc([C@H](C)N[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC ZINC000056182395 494467928 /nfs/dbraw/zinc/46/79/28/494467928.db2.gz WYQKGYBIYJATHF-STQMWFEESA-N 0 1 373.409 3.290 10 5 FGBEMN CC(C)c1ccc(CN2CCCN(Cc3cnn(C)c3)CC2)cc1[N+](=O)[O-] 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ZINC000104681886 495296513 /nfs/dbraw/zinc/29/65/13/495296513.db2.gz AOHBJFQEOBLJSP-OAHLLOKOSA-N 0 1 373.457 3.373 10 5 FGBEMN O=[N+]([O-])c1cccc(-c2ccc(CN3CCC[C@H](n4cncn4)C3)o2)c1 ZINC000179467733 495602819 /nfs/dbraw/zinc/60/28/19/495602819.db2.gz WMQKWGOVRRJHHT-INIZCTEOSA-N 0 1 353.382 3.283 10 5 FGBEMN CN(Cc1ccccc1[N+](=O)[O-])C[C@H](O)COCc1ccc(Cl)cc1 ZINC000192707384 497190619 /nfs/dbraw/zinc/19/06/19/497190619.db2.gz GOMNEBAXHTZFCF-KRWDZBQOSA-N 0 1 364.829 3.258 10 5 FGBEMN COC(=O)c1cc(NCCc2nc3ccc(F)cc3[nH]2)ccc1[N+](=O)[O-] ZINC000301702107 498230589 /nfs/dbraw/zinc/23/05/89/498230589.db2.gz DYUKKJMXFACSMS-UHFFFAOYSA-N 0 1 358.329 3.051 10 5 FGBEMN O=c1[nH]c(=S)[nH]nc1-c1ccccc1NCc1ccc([N+](=O)[O-])cc1 ZINC000001090367 219368770 /nfs/dbraw/zinc/36/87/70/219368770.db2.gz IZGNULQEMMGFEZ-UHFFFAOYSA-N 0 1 355.379 3.427 10 5 FGBEMN CC[C@H](N[C@H](C)C(=O)NCc1ccccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000090068387 494436277 /nfs/dbraw/zinc/43/62/77/494436277.db2.gz LITQASOURFNFQJ-KDOFPFPSSA-N 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