smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)nn1 ZINC000157894821 524361004 /nfs/dbraw/zinc/36/10/04/524361004.db2.gz BNLBQGXZLVQHNQ-UHFFFAOYSA-N 0 2 357.370 1.751 10 5 FDBELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1 ZINC000263211238 536993713 /nfs/dbraw/zinc/99/37/13/536993713.db2.gz ZCMCCUHFGMGEDJ-QMMMGPOBSA-N 0 2 351.315 1.200 10 5 FDBELN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1 ZINC000263211238 536993716 /nfs/dbraw/zinc/99/37/16/536993716.db2.gz ZCMCCUHFGMGEDJ-QMMMGPOBSA-N 0 2 351.315 1.200 10 5 FDBELN Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000182019160 526021635 /nfs/dbraw/zinc/02/16/35/526021635.db2.gz SJQHMQXCHMNJAL-UHFFFAOYSA-N 0 2 373.413 1.609 10 5 FDBELN Cc1cc(C)n(C[C@@H]2CN(C(=O)c3cc([N+](=O)[O-])ccc3O)CCO2)n1 ZINC000182000970 526014844 /nfs/dbraw/zinc/01/48/44/526014844.db2.gz SKDNOKZOQUYECF-AWEZNQCLSA-N 0 2 360.370 1.655 10 5 FDBELN COc1ccccc1Oc1[n-]cnc(=NN2CC[NH+](C)CC2)c1[N+](=O)[O-] ZINC000040623868 205074436 /nfs/dbraw/zinc/07/44/36/205074436.db2.gz XHTVORQDUONXBE-UHFFFAOYSA-N 0 2 360.374 1.760 10 5 FDBELN CCn1cc(C[N@@H+]2CCCN(C(=O)c3ccc([O-])c([N+](=O)[O-])c3)CC2)cn1 ZINC000164549486 525517217 /nfs/dbraw/zinc/51/72/17/525517217.db2.gz TYXQWUCWNHKCRV-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN CCn1cc(C[N@H+]2CCCN(C(=O)c3ccc([O-])c([N+](=O)[O-])c3)CC2)cn1 ZINC000164549486 525517223 /nfs/dbraw/zinc/51/72/23/525517223.db2.gz TYXQWUCWNHKCRV-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN Cn1ncc([N+](=O)[O-])c1N1CCC[C@@H](NC(=O)C(F)(F)F)[C@H](F)C1 ZINC000220374153 537487976 /nfs/dbraw/zinc/48/79/76/537487976.db2.gz MSLQEEHNQFCPFQ-HTQZYQBOSA-N 0 2 353.276 1.314 10 5 FDBELN Cc1noc([C@H](C)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)n1 ZINC000185830222 536218738 /nfs/dbraw/zinc/21/87/38/536218738.db2.gz YKKJVOUCCYHZKZ-JTQLQIEISA-N 0 2 361.358 1.511 10 5 FDBELN Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])c([O-])c2)CC1 ZINC000115713711 525049394 /nfs/dbraw/zinc/04/93/94/525049394.db2.gz FUDMLFLDMPIULG-UHFFFAOYSA-N 0 2 373.413 1.609 10 5 FDBELN Cc1nc(CN2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)no1 ZINC000185847127 536219190 /nfs/dbraw/zinc/21/91/90/536219190.db2.gz UGPHFNXTHYBPIQ-UHFFFAOYSA-N 0 2 361.358 1.340 10 5 FDBELN COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000096803863 671525583 /nfs/dbraw/zinc/52/55/83/671525583.db2.gz GFJWIPGRJIVHFX-KSRYWAHESA-N 0 2 352.324 1.898 10 5 FDBELN CCn1cc(C[N@@H+]2CCCN(C(=O)c3cccc([N+](=O)[O-])c3[O-])CC2)cn1 ZINC000133275491 173259998 /nfs/dbraw/zinc/25/99/98/173259998.db2.gz JUEGTRICGTXQGM-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN CCn1cc(C[N@H+]2CCCN(C(=O)c3cccc([N+](=O)[O-])c3[O-])CC2)cn1 ZINC000133275491 173260000 /nfs/dbraw/zinc/26/00/00/173260000.db2.gz JUEGTRICGTXQGM-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN Cc1cc(C)n(C[C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CCO2)n1 ZINC000111621468 524312492 /nfs/dbraw/zinc/31/24/92/524312492.db2.gz HNJYTNOFEQHWTF-AWEZNQCLSA-N 0 2 360.370 1.655 10 5 FDBELN CN(c1cccnn1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000184789096 536183822 /nfs/dbraw/zinc/18/38/22/536183822.db2.gz RCEHGTNHAMLHMI-UHFFFAOYSA-N 0 2 357.370 1.831 10 5 FDBELN CN(C(=O)c1ccc([N+](=O)[O-])c(O)c1)[C@@H]1CCCN(c2cccnn2)C1 ZINC000127825710 173091218 /nfs/dbraw/zinc/09/12/18/173091218.db2.gz KODYUXNMGBGFIC-CYBMUJFWSA-N 0 2 357.370 1.831 10 5 FDBELN CCn1cc(C[N@@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])CC2)cn1 ZINC000184756977 258383645 /nfs/dbraw/zinc/38/36/45/258383645.db2.gz RTOIQGZASCXCIL-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN CCn1cc(C[N@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])CC2)cn1 ZINC000184756977 258383646 /nfs/dbraw/zinc/38/36/46/258383646.db2.gz RTOIQGZASCXCIL-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN CN(C(=O)c1cc([N+](=O)[O-])ccc1O)[C@H]1CCCN(c2cccnn2)C1 ZINC000182029934 526026317 /nfs/dbraw/zinc/02/63/17/526026317.db2.gz IGNJNLJVCKPRGM-ZDUSSCGKSA-N 0 2 357.370 1.831 10 5 FDBELN CN(C(=O)c1ccc([N+](=O)[O-])cc1O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000186697683 536241586 /nfs/dbraw/zinc/24/15/86/536241586.db2.gz LNQRBUCWQKSWRW-CYBMUJFWSA-N 0 2 357.370 1.831 10 5 FDBELN Cn1cc(C[N@@H+]2CCCN(C(=O)c3ccc([O-])c([N+](=O)[O-])c3)CC2)cn1 ZINC000164549210 525516225 /nfs/dbraw/zinc/51/62/25/525516225.db2.gz YGDIMQZDDWFKED-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN Cn1cc(C[N@H+]2CCCN(C(=O)c3ccc([O-])c([N+](=O)[O-])c3)CC2)cn1 ZINC000164549210 525516234 /nfs/dbraw/zinc/51/62/34/525516234.db2.gz YGDIMQZDDWFKED-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN Cc1noc([C@@H](C)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3O)CC2)n1 ZINC000182000886 526014560 /nfs/dbraw/zinc/01/45/60/526014560.db2.gz XFFBCLZMLPHPAV-SNVBAGLBSA-N 0 2 361.358 1.511 10 5 FDBELN Cc1cc(C)n(C[C@H]2CN(C(=O)c3cc([N+](=O)[O-])ccc3O)CCO2)n1 ZINC000182001088 526014984 /nfs/dbraw/zinc/01/49/84/526014984.db2.gz SKDNOKZOQUYECF-CQSZACIVSA-N 0 2 360.370 1.655 10 5 FDBELN CN(c1cccnn1)C1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000109641640 526145776 /nfs/dbraw/zinc/14/57/76/526145776.db2.gz WGXVODDASVASQX-UHFFFAOYSA-N 0 2 357.370 1.831 10 5 FDBELN Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2[O-])CC1 ZINC000151857239 524705880 /nfs/dbraw/zinc/70/58/80/524705880.db2.gz CDNJRAFUVLNRBQ-UHFFFAOYSA-N 0 2 373.413 1.609 10 5 FDBELN CN1CCc2ccccc2[C@H](NC(=O)c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000584661372 551525343 /nfs/dbraw/zinc/52/53/43/551525343.db2.gz AODDUVIKYWJTNA-INIZCTEOSA-N 0 2 355.350 1.786 10 5 FDBELN Cn1cc(C[N@@H+]2CCCN(C(=O)c3cccc([N+](=O)[O-])c3[O-])CC2)cn1 ZINC000133273622 173259705 /nfs/dbraw/zinc/25/97/05/173259705.db2.gz WPSZYCLQIAUCMP-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN Cn1cc(C[N@H+]2CCCN(C(=O)c3cccc([N+](=O)[O-])c3[O-])CC2)cn1 ZINC000133273622 173259707 /nfs/dbraw/zinc/25/97/07/173259707.db2.gz WPSZYCLQIAUCMP-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN CCn1cc(C[N@@H+]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3[O-])CC2)cn1 ZINC000179484092 258352165 /nfs/dbraw/zinc/35/21/65/258352165.db2.gz INRUDELMSBDUHG-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN CCn1cc(C[N@H+]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3[O-])CC2)cn1 ZINC000179484092 258352166 /nfs/dbraw/zinc/35/21/66/258352166.db2.gz INRUDELMSBDUHG-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN Cc1nnnn1-c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])s2)c1 ZINC000063912022 522669152 /nfs/dbraw/zinc/66/91/52/522669152.db2.gz CWWHIZXHRYZGDI-UHFFFAOYSA-N 0 2 366.384 1.741 10 5 FDBELN O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000164548515 525515713 /nfs/dbraw/zinc/51/57/13/525515713.db2.gz BZQJVFRNYKTSCK-SFHVURJKSA-N 0 2 371.393 1.792 10 5 FDBELN Cc1noc([C@@H](C)N2CCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)n1 ZINC000111620912 524310866 /nfs/dbraw/zinc/31/08/66/524310866.db2.gz HQEIRKZXMSKZGR-SNVBAGLBSA-N 0 2 361.358 1.511 10 5 FDBELN CCOc1ccc(NC(=O)C[N@H+]([C@H](C)C(=O)[O-])C2CC2)c([N+](=O)[O-])c1 ZINC000263133732 536979974 /nfs/dbraw/zinc/97/99/74/536979974.db2.gz NKHOMZXZTWREBF-SNVBAGLBSA-N 0 2 351.359 1.870 10 5 FDBELN CCOc1ccc(NC(=O)C[N@@H+]([C@H](C)C(=O)[O-])C2CC2)c([N+](=O)[O-])c1 ZINC000263133732 536979977 /nfs/dbraw/zinc/97/99/77/536979977.db2.gz NKHOMZXZTWREBF-SNVBAGLBSA-N 0 2 351.359 1.870 10 5 FDBELN COc1ccc(-n2c3cc(O)c(OC)cc3cc3c(=O)[nH]c(=O)nc2-3)cc1 ZINC000102471367 222298727 /nfs/dbraw/zinc/29/87/27/222298727.db2.gz KZOVTZPJVNVPCL-UHFFFAOYSA-N 0 2 365.345 1.902 10 5 FDBELN CN(C(=O)c1ccc([N+](=O)[O-])cc1O)[C@H]1CCCN(c2cccnn2)C1 ZINC000186697705 177758944 /nfs/dbraw/zinc/75/89/44/177758944.db2.gz LNQRBUCWQKSWRW-ZDUSSCGKSA-N 0 2 357.370 1.831 10 5 FDBELN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)N1C(=O)c2ccccc2C1=O ZINC000075284735 522899890 /nfs/dbraw/zinc/89/98/90/522899890.db2.gz CXMPRLOEDOQPSI-VIFPVBQESA-N 0 2 355.306 1.924 10 5 FDBELN Cn1cc(C[N@@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])CC2)cn1 ZINC000184756877 258383727 /nfs/dbraw/zinc/38/37/27/258383727.db2.gz LWRIFICDWYKOEU-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN Cn1cc(C[N@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])CC2)cn1 ZINC000184756877 258383728 /nfs/dbraw/zinc/38/37/28/258383728.db2.gz LWRIFICDWYKOEU-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN CN(C(=O)c1cc([N+](=O)[O-])ccc1O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000182029917 526028175 /nfs/dbraw/zinc/02/81/75/526028175.db2.gz IGNJNLJVCKPRGM-CYBMUJFWSA-N 0 2 357.370 1.831 10 5 FDBELN CCOc1ccc(NC(=O)C[N@H+]([C@@H](C)C(=O)[O-])C2CC2)c([N+](=O)[O-])c1 ZINC000263133729 536979859 /nfs/dbraw/zinc/97/98/59/536979859.db2.gz NKHOMZXZTWREBF-JTQLQIEISA-N 0 2 351.359 1.870 10 5 FDBELN CCOc1ccc(NC(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C2CC2)c([N+](=O)[O-])c1 ZINC000263133729 536979863 /nfs/dbraw/zinc/97/98/63/536979863.db2.gz NKHOMZXZTWREBF-JTQLQIEISA-N 0 2 351.359 1.870 10 5 FDBELN Cc1ccc(N2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3O)CC2)nn1 ZINC000179494832 258351740 /nfs/dbraw/zinc/35/17/40/258351740.db2.gz ICAKUGYMEUPYLH-UHFFFAOYSA-N 0 2 357.370 1.751 10 5 FDBELN Cc1noc([C@H](C)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3O)CC2)n1 ZINC000182000905 526014692 /nfs/dbraw/zinc/01/46/92/526014692.db2.gz XFFBCLZMLPHPAV-JTQLQIEISA-N 0 2 361.358 1.511 10 5 FDBELN O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000109644604 526145612 /nfs/dbraw/zinc/14/56/12/526145612.db2.gz MQDUUESVZGEZFY-SFHVURJKSA-N 0 2 371.393 1.792 10 5 FDBELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1 ZINC000263211237 536993369 /nfs/dbraw/zinc/99/33/69/536993369.db2.gz ZCMCCUHFGMGEDJ-MRVPVSSYSA-N 0 2 351.315 1.200 10 5 FDBELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1 ZINC000263211237 536993373 /nfs/dbraw/zinc/99/33/73/536993373.db2.gz ZCMCCUHFGMGEDJ-MRVPVSSYSA-N 0 2 351.315 1.200 10 5 FDBELN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(O)c([N+](=O)[O-])c1 ZINC000034319816 208104547 /nfs/dbraw/zinc/10/45/47/208104547.db2.gz SZUPXRNUAXMJDP-UHFFFAOYSA-N 0 2 362.338 1.881 10 5 FDBELN COc1ccc(Oc2[n-]cnc(=NN3CC[NH+](C)CC3)c2[N+](=O)[O-])cc1 ZINC000040623871 208258651 /nfs/dbraw/zinc/25/86/51/208258651.db2.gz ZBPWSMFIFZUUSA-UHFFFAOYSA-N 0 2 360.374 1.760 10 5 FDBELN COc1ccc(C(N)=O)cc1NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000226862531 209368000 /nfs/dbraw/zinc/36/80/00/209368000.db2.gz YBVYKIGGIVGFHV-UHFFFAOYSA-N 0 2 369.330 1.642 10 5 FDBELN Cn1ncc([N+](=O)[O-])c1N1CCC[C@H](NC(=O)C(F)(F)F)[C@H](F)C1 ZINC000220374097 537487581 /nfs/dbraw/zinc/48/75/81/537487581.db2.gz MSLQEEHNQFCPFQ-SFYZADRCSA-N 0 2 353.276 1.314 10 5 FDBELN Cn1ncc([N+](=O)[O-])c1N1CC[C@H](NC(=O)C(F)(F)F)C(F)(F)CC1 ZINC000144229645 524380220 /nfs/dbraw/zinc/38/02/20/524380220.db2.gz ZZIVATITBFDXPG-QMMMGPOBSA-N 0 2 371.266 1.611 10 5 FDBELN CCn1cc(C[N@@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)CC2)cn1 ZINC000109661258 526159078 /nfs/dbraw/zinc/15/90/78/526159078.db2.gz YCALIVPLHQLBHL-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN CCn1cc(C[N@H+]2CCCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)CC2)cn1 ZINC000109661258 526159082 /nfs/dbraw/zinc/15/90/82/526159082.db2.gz YCALIVPLHQLBHL-UHFFFAOYSA-N 0 2 373.413 1.865 10 5 FDBELN Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)nn1 ZINC000109634137 172504551 /nfs/dbraw/zinc/50/45/51/172504551.db2.gz IWDAESVOJWWUCG-UHFFFAOYSA-N 0 2 357.370 1.751 10 5 FDBELN CN(c1cccnn1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000179502566 258352872 /nfs/dbraw/zinc/35/28/72/258352872.db2.gz WGIZRBSMDSNWEM-UHFFFAOYSA-N 0 2 357.370 1.831 10 5 FDBELN COC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1[N+](=O)[O-] ZINC000113448729 524687021 /nfs/dbraw/zinc/68/70/21/524687021.db2.gz ODVDHRQDGUJJTC-UHFFFAOYSA-N 0 2 352.328 1.113 10 5 FDBELN Cn1ncc([N+](=O)[O-])c1N1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H](F)C1 ZINC000584645375 551525155 /nfs/dbraw/zinc/52/51/55/551525155.db2.gz MSLQEEHNQFCPFQ-JGVFFNPUSA-N 0 2 353.276 1.314 10 5 FDBELN Cn1cc(C[N@@H+]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3[O-])CC2)cn1 ZINC000179484023 258351921 /nfs/dbraw/zinc/35/19/21/258351921.db2.gz KRKNVZTZYBYZMD-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN Cn1cc(C[N@H+]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3[O-])CC2)cn1 ZINC000179484023 258351922 /nfs/dbraw/zinc/35/19/22/258351922.db2.gz KRKNVZTZYBYZMD-UHFFFAOYSA-N 0 2 359.386 1.382 10 5 FDBELN O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000179483765 258351752 /nfs/dbraw/zinc/35/17/52/258351752.db2.gz ZWHCQCDNXADUKD-SFHVURJKSA-N 0 2 371.393 1.792 10 5 FDBELN O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000179483755 258352002 /nfs/dbraw/zinc/35/20/02/258352002.db2.gz ZWHCQCDNXADUKD-GOSISDBHSA-N 0 2 371.393 1.792 10 5 FDBELN Cc1cc(C)n(C[C@H]2CN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CCO2)n1 ZINC000111621471 524311548 /nfs/dbraw/zinc/31/15/48/524311548.db2.gz HNJYTNOFEQHWTF-CQSZACIVSA-N 0 2 360.370 1.655 10 5 FDBELN Cc1nc(CN2CCCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)no1 ZINC000131194214 173192948 /nfs/dbraw/zinc/19/29/48/173192948.db2.gz ZJXQQXYJTIYCPZ-UHFFFAOYSA-N 0 2 361.358 1.340 10 5 FDBELN O=C(c1ccc([O-])c([N+](=O)[O-])c1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000164548376 525516620 /nfs/dbraw/zinc/51/66/20/525516620.db2.gz BZQJVFRNYKTSCK-GOSISDBHSA-N 0 2 371.393 1.792 10 5 FDBELN Cc1noc([C@@H](C)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)n1 ZINC000185830200 536218671 /nfs/dbraw/zinc/21/86/71/536218671.db2.gz YKKJVOUCCYHZKZ-SNVBAGLBSA-N 0 2 361.358 1.511 10 5 FDBELN Cn1ncc([N+](=O)[O-])c1N1CC[C@@H](NC(=O)C(F)(F)F)C(F)(F)CC1 ZINC000144229425 524381730 /nfs/dbraw/zinc/38/17/30/524381730.db2.gz ZZIVATITBFDXPG-MRVPVSSYSA-N 0 2 371.266 1.611 10 5 FDBELN CN(C(=O)c1ccc([N+](=O)[O-])c(O)c1)[C@H]1CCCN(c2cccnn2)C1 ZINC000127825978 173091449 /nfs/dbraw/zinc/09/14/49/173091449.db2.gz KODYUXNMGBGFIC-ZDUSSCGKSA-N 0 2 357.370 1.831 10 5 FDBELN O=C(NC1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1)c1cccnc1 ZINC000070828150 522039935 /nfs/dbraw/zinc/03/99/35/522039935.db2.gz SBNRXJZXTDBOKM-UHFFFAOYSA-N 0 2 370.365 1.730 10 5 FDBELN O=C([O-])[C@@H]1C[N@H+](CC(=O)Nc2ccccc2[N+](=O)[O-])C[C@H]1C(F)(F)F ZINC000262945008 536944656 /nfs/dbraw/zinc/94/46/56/536944656.db2.gz JDJWDLSHDFVWAB-RKDXNWHRSA-N 0 2 361.276 1.728 10 5 FDBELN O=C([O-])[C@@H]1C[N@@H+](CC(=O)Nc2ccccc2[N+](=O)[O-])C[C@H]1C(F)(F)F ZINC000262945008 536944659 /nfs/dbraw/zinc/94/46/59/536944659.db2.gz JDJWDLSHDFVWAB-RKDXNWHRSA-N 0 2 361.276 1.728 10 5 FDBELN Cc1noc([C@H](C)N2CCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)n1 ZINC000111620915 524311313 /nfs/dbraw/zinc/31/13/13/524311313.db2.gz HQEIRKZXMSKZGR-JTQLQIEISA-N 0 2 361.358 1.511 10 5 FDBELN O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000109644602 526145729 /nfs/dbraw/zinc/14/57/29/526145729.db2.gz MQDUUESVZGEZFY-GOSISDBHSA-N 0 2 371.393 1.792 10 5 FDBELN Cn1ncc([N+](=O)[O-])c1N1CCC[C@H](NC(=O)C(F)(F)F)[C@@H](F)C1 ZINC000584645376 551525189 /nfs/dbraw/zinc/52/51/89/551525189.db2.gz MSLQEEHNQFCPFQ-YUMQZZPRSA-N 0 2 353.276 1.314 10 5 FDBELN O=C(c1cccc([N+](=O)[O-])c1[O-])N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000133233461 173257870 /nfs/dbraw/zinc/25/78/70/173257870.db2.gz KWGFHKGTCJOPCK-KRWDZBQOSA-N 0 2 371.393 1.792 10 5 FDBELN Cn1nnnc1-c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])s2)c1 ZINC000063911687 522671130 /nfs/dbraw/zinc/67/11/30/522671130.db2.gz HLHDSMUVRAAMBP-UHFFFAOYSA-N 0 2 366.384 1.648 10 5 FDBELN COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000096803864 671525517 /nfs/dbraw/zinc/52/55/17/671525517.db2.gz GFJWIPGRJIVHFX-KLDHPSGWSA-N 0 2 352.324 1.898 10 5 FDBELN O=C(c1cccc([N+](=O)[O-])c1[O-])N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000133233248 173258153 /nfs/dbraw/zinc/25/81/53/173258153.db2.gz KWGFHKGTCJOPCK-QGZVFWFLSA-N 0 2 371.393 1.792 10 5 FDBELN