smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cnc2c(c1)cc1c3c2cc([N+](=O)[O-])cc3C(=O)N([C@H](C)C[NH2+]CCNC[C@@H](C)N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)C1=O ZINC000003931432 561687529 /nfs/dbraw/zinc/68/75/29/561687529.db2.gz HIDLEXMCANMAQH-WOJBJXKFSA-N 1 1 689.685 4.514 1 5 KJBFMO C[NH+](CCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCNc1ccc2ncn3c2c1c(=O)c1ccccc13 ZINC000003939080 561688990 /nfs/dbraw/zinc/68/89/90/561688990.db2.gz HAWXDNUKMOLILE-UHFFFAOYSA-N 1 1 553.626 4.647 1 5 KJBFMO C[N@@H+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2nnn3c2c1c(=O)c1ccccc13 ZINC000003939087 561688980 /nfs/dbraw/zinc/68/89/80/561688980.db2.gz FGWARXSCGJFBCM-UHFFFAOYSA-N 1 1 582.668 4.822 1 5 KJBFMO O=c1c2ccccc2n2cnc3ccc(NCCCN4CC[NH+](CCCN5C(=O)c6cccc7cc([N+](=O)[O-])cc(c76)C5=O)CC4)c1c32 ZINC000003955043 561690799 /nfs/dbraw/zinc/69/07/99/561690799.db2.gz QWYVHPGUXNHJPF-UHFFFAOYSA-N 1 1 643.704 4.606 1 5 KJBFMO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CC[NH+](CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000003986657 561692913 /nfs/dbraw/zinc/69/29/13/561692913.db2.gz IXIJJXHJTWXTOC-UHFFFAOYSA-N 1 1 673.730 4.615 1 5 KJBFMO C[N@@H+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000005543911 561696468 /nfs/dbraw/zinc/69/64/68/561696468.db2.gz FYUVWJDOKZZZQI-UHFFFAOYSA-N 1 1 588.624 4.920 1 5 KJBFMO C[N@H+]1CCc2cc(Br)c(O)cc2[C@@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446583 561713085 /nfs/dbraw/zinc/71/30/85/561713085.db2.gz PAOQGQGDDFSBTF-QGZVFWFLSA-N 1 1 510.348 4.963 1 5 KJBFMO C[N@H+]1CCc2cc(Br)c(O)cc2[C@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446586 561713081 /nfs/dbraw/zinc/71/30/81/561713081.db2.gz PAOQGQGDDFSBTF-KRWDZBQOSA-N 1 1 510.348 4.963 1 5 KJBFMO CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726837 561725010 /nfs/dbraw/zinc/72/50/10/561725010.db2.gz XLIXJRJKLPQLIE-MOBKVPTQSA-N 1 1 512.588 4.772 1 5 KJBFMO CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726840 561724974 /nfs/dbraw/zinc/72/49/74/561724974.db2.gz XLIXJRJKLPQLIE-HOGKFDNTSA-N 1 1 512.588 4.772 1 5 KJBFMO CCOC(=O)C1C(C)=NC(=S)N(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726843 561725004 /nfs/dbraw/zinc/72/50/04/561725004.db2.gz IPBFQVLUURGAQW-HOGKFDNTSA-N 1 1 512.588 4.772 1 5 KJBFMO CCOC(=O)C1C(C)=NC(=S)N(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726846 561724961 /nfs/dbraw/zinc/72/49/61/561724961.db2.gz IPBFQVLUURGAQW-MOBKVPTQSA-N 1 1 512.588 4.772 1 5 KJBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@@H](C)C[N@@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726861 561724966 /nfs/dbraw/zinc/72/49/66/561724966.db2.gz ORRSPTDFFKAGTJ-MHECFPHRSA-N 1 1 524.574 4.544 1 5 KJBFMO CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@@H](C)C[N@@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726864 561725050 /nfs/dbraw/zinc/72/50/50/561725050.db2.gz ORRSPTDFFKAGTJ-UUOWRZLLSA-N 1 1 524.574 4.544 1 5 KJBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@H](C)C[N@@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726867 561725039 /nfs/dbraw/zinc/72/50/39/561725039.db2.gz ORRSPTDFFKAGTJ-HOYKHHGWSA-N 1 1 524.574 4.544 1 5 KJBFMO CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@H](C)C[N@@H+](C)Cc2ccccc2)C(=O)N1 ZINC000013726870 561725062 /nfs/dbraw/zinc/72/50/62/561725062.db2.gz ORRSPTDFFKAGTJ-KOSHJBKYSA-N 1 1 524.574 4.544 1 5 KJBFMO CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](C)Cc1ccccc1 ZINC000026477443 561791332 /nfs/dbraw/zinc/79/13/32/561791332.db2.gz QBTBHHVDEHHUSH-SANMLTNESA-N 1 1 520.586 4.866 1 5 KJBFMO CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@H+](C)Cc1ccccc1 ZINC000026477454 561791321 /nfs/dbraw/zinc/79/13/21/561791321.db2.gz QBTBHHVDEHHUSH-AREMUKBSSA-N 1 1 520.586 4.866 1 5 KJBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)cc1OC ZINC000026493504 561793931 /nfs/dbraw/zinc/79/39/31/561793931.db2.gz CLGOBZSEDITJOT-UHFFFAOYSA-N 1 1 552.631 4.671 1 5 KJBFMO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996639 561833332 /nfs/dbraw/zinc/83/33/32/561833332.db2.gz BTTAYOKAUFIVBM-VCXVHRGASA-N 1 1 702.878 4.979 1 5 KJBFMO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996639 561833330 /nfs/dbraw/zinc/83/33/30/561833330.db2.gz BTTAYOKAUFIVBM-VCXVHRGASA-N 1 1 702.878 4.979 1 5 KJBFMO CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996646 561833321 /nfs/dbraw/zinc/83/33/21/561833321.db2.gz BTTAYOKAUFIVBM-SDZVROEXSA-N 1 1 702.878 4.979 1 5 KJBFMO CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996646 561833319 /nfs/dbraw/zinc/83/33/19/561833319.db2.gz BTTAYOKAUFIVBM-SDZVROEXSA-N 1 1 702.878 4.979 1 5 KJBFMO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000027075241 561834078 /nfs/dbraw/zinc/83/40/78/561834078.db2.gz SPULWNYHMWGKTL-CBHGIOBQSA-N 1 1 688.851 4.891 1 5 KJBFMO CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000027075248 561834137 /nfs/dbraw/zinc/83/41/37/561834137.db2.gz SPULWNYHMWGKTL-DZMJNENTSA-N 1 1 688.851 4.891 1 5 KJBFMO CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000027075248 561834135 /nfs/dbraw/zinc/83/41/35/561834135.db2.gz SPULWNYHMWGKTL-DZMJNENTSA-N 1 1 688.851 4.891 1 5 KJBFMO CC[N@@H+](CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)Cc1ccccc1 ZINC000028520868 561929055 /nfs/dbraw/zinc/92/90/55/561929055.db2.gz UNFVIIRKPCNDNB-UHFFFAOYSA-N 1 1 511.578 4.971 1 5 KJBFMO O=C([O-])[C@@H](CC1CCC1)[N@H+]1C[C@H](C[NH+]2CCC(c3cnc4ccc([N+](=O)[O-])cn43)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028521499 561929328 /nfs/dbraw/zinc/92/93/28/561929328.db2.gz QMFXDZUGEYPXTL-HUROMRQRSA-N 1 1 549.647 4.920 1 5 KJBFMO CN1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028646234 561944917 /nfs/dbraw/zinc/94/49/17/561944917.db2.gz MYLVMERZWZYLLM-HKBQPEDESA-N 1 1 515.702 4.677 1 5 KJBFMO CN1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028646237 561944894 /nfs/dbraw/zinc/94/48/94/561944894.db2.gz MYLVMERZWZYLLM-WJOKGBTCSA-N 1 1 515.702 4.677 1 5 KJBFMO O=[N+]([O-])c1cccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1 ZINC000028766346 561959701 /nfs/dbraw/zinc/95/97/01/561959701.db2.gz UPNGEDJHCUNSGY-UHFFFAOYSA-N 1 1 529.551 4.579 1 5 KJBFMO O=[N+]([O-])c1cccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1 ZINC000028766581 561959812 /nfs/dbraw/zinc/95/98/12/561959812.db2.gz OKLXZLLQLHWOGW-UHFFFAOYSA-N 1 1 529.551 4.579 1 5 KJBFMO Cc1c(C[N@@H+](CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(C)ccnc3C)CC2)c(=O)n(-c2ccc(F)cc2)n1C ZINC000028897880 561979416 /nfs/dbraw/zinc/97/94/16/561979416.db2.gz DPJRLWYYOBWEIH-UHFFFAOYSA-N 1 1 600.695 4.893 1 5 KJBFMO O=C1Nc2ccccc2[C@]12[N@@H+]1CCC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@H]2c3ccccc3N[C@H]2C1=O ZINC000029126869 561999079 /nfs/dbraw/zinc/99/90/79/561999079.db2.gz JFCPPVRBSYLSJJ-ASZYYYDVSA-N 1 1 520.589 4.931 1 5 KJBFMO O=C1Nc2ccccc2[C@]12[N@@H+]1CCC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@H]2c3ccccc3N[C@H]2C1=O ZINC000029126870 561999038 /nfs/dbraw/zinc/99/90/38/561999038.db2.gz JFCPPVRBSYLSJJ-LAKWIPNFSA-N 1 1 520.589 4.931 1 5 KJBFMO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCC[NH+]1CCN(C)CC1 ZINC000029135789 562004519 /nfs/dbraw/zinc/00/45/19/562004519.db2.gz XIAPVNDAOMFCDE-UHFFFAOYSA-N 1 1 618.742 4.967 1 5 KJBFMO COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCC[NH+]1CCN(C)CC1 ZINC000029135791 562004479 /nfs/dbraw/zinc/00/44/79/562004479.db2.gz IOGHGRWQKSUBIK-UHFFFAOYSA-N 1 1 648.768 4.976 1 5 KJBFMO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(C)C[C@@H]1COc2ccccc2O1 ZINC000029204232 562004915 /nfs/dbraw/zinc/00/49/15/562004915.db2.gz QMZFLIOZGDBDTG-NLPAELKFSA-N 1 1 565.623 4.937 1 5 KJBFMO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(C)C[C@@H]1COc2ccccc2O1 ZINC000029204237 562004922 /nfs/dbraw/zinc/00/49/22/562004922.db2.gz QMZFLIOZGDBDTG-RFHMVVRCSA-N 1 1 565.623 4.937 1 5 KJBFMO Cc1cccc2nc3cccc(C(=O)NCCN(C)CC[N@@H+](C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029208967 562005546 /nfs/dbraw/zinc/00/55/46/562005546.db2.gz ADXMHZOFVYEIOA-UHFFFAOYSA-N 1 1 614.754 4.520 1 5 KJBFMO C=C1[NH2+]C(=C)C(C(=O)O[C@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000029211275 562005768 /nfs/dbraw/zinc/00/57/68/562005768.db2.gz AQJFPGACBHLIGF-YHSKMFEOSA-N 1 1 551.596 4.546 1 5 KJBFMO C=C1[NH2+]C(=C)C(C(=O)O[C@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000029211281 562005761 /nfs/dbraw/zinc/00/57/61/562005761.db2.gz AQJFPGACBHLIGF-QDTNQKMISA-N 1 1 551.596 4.546 1 5 KJBFMO Cc1cccc2nc3cccc(C(=O)NCCN(C)CCC[N@@H+](C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029212828 562006009 /nfs/dbraw/zinc/00/60/09/562006009.db2.gz QTPXBZWTQKSIIQ-UHFFFAOYSA-N 1 1 628.781 4.910 1 5 investigational KJBFMO C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3c4ccccc4cc(c32)C1=O ZINC000029406171 562020705 /nfs/dbraw/zinc/02/07/05/562020705.db2.gz VAONIWCBKNXYMU-NHCUHLMSSA-N 1 1 629.673 4.903 1 5 KJBFMO COc1ccc2cc3c4c(cccc4C(=O)N([C@H](C)CNCC[NH2+]C[C@@H](C)N4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)C3=O)c2c1 ZINC000029408458 562021209 /nfs/dbraw/zinc/02/12/09/562021209.db2.gz OZDKHRQMGGLLFT-NHCUHLMSSA-N 1 1 659.699 4.911 1 5 KJBFMO C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2CCc2ccccc21 ZINC000040393542 562074090 /nfs/dbraw/zinc/07/40/90/562074090.db2.gz AQURMEIWPYGRPB-UHFFFAOYSA-N 1 1 512.654 4.886 1 5 KJBFMO C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Oc2ccccc21 ZINC000040866837 562081575 /nfs/dbraw/zinc/08/15/75/562081575.db2.gz RGWWTHDDTJREMB-UHFFFAOYSA-N 1 1 500.599 4.893 1 5 KJBFMO COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CC[N@@H+](Cc1ccccc1)C(C)C)c2=O)OCO4 ZINC000040977112 562087331 /nfs/dbraw/zinc/08/73/31/562087331.db2.gz DZLDJQBAQHBREM-UHFFFAOYSA-N 1 1 526.593 4.754 1 5 KJBFMO COc1cc(/C=C/C(=O)Nc2ccc(CC[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)c([N+](=O)[O-])cc1OC ZINC000044417121 562657080 /nfs/dbraw/zinc/65/70/80/562657080.db2.gz HJSBLJRBBRYJDI-JXMROGBWSA-N 1 1 547.608 4.882 1 5 KJBFMO COc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCC[N@@H+](C)CCCN4C(=O)c5cccc6cccc(c65)C4=O)c3c(=O)c2c1 ZINC000049605637 562666147 /nfs/dbraw/zinc/66/61/47/562666147.db2.gz PGKOSMXGCUSGRX-UHFFFAOYSA-N 1 1 662.791 4.555 1 5 KJBFMO COc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCC[N@H+](C)CCCN4C(=O)c5cccc6cccc(c65)C4=O)c3c(=O)c2c1 ZINC000049605637 562666146 /nfs/dbraw/zinc/66/61/46/562666146.db2.gz PGKOSMXGCUSGRX-UHFFFAOYSA-N 1 1 662.791 4.555 1 5 KJBFMO COc1cc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCC[N@@H+](C)CCCN4C(=O)c5cccc6cccc(c65)C4=O)c3c(=O)c2cc1OC ZINC000049614028 562666559 /nfs/dbraw/zinc/66/65/59/562666559.db2.gz SHGPCXFREAAALN-UHFFFAOYSA-N 1 1 692.817 4.563 1 5 KJBFMO COc1cc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCC[N@H+](C)CCCN4C(=O)c5cccc6cccc(c65)C4=O)c3c(=O)c2cc1OC ZINC000049614028 562666558 /nfs/dbraw/zinc/66/65/58/562666558.db2.gz SHGPCXFREAAALN-UHFFFAOYSA-N 1 1 692.817 4.563 1 5 KJBFMO O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000049695356 562670451 /nfs/dbraw/zinc/67/04/51/562670451.db2.gz LFQLOBUDZGJGBE-UHFFFAOYSA-N 1 1 560.486 4.524 1 5 KJBFMO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777648 562680355 /nfs/dbraw/zinc/68/03/55/562680355.db2.gz ATZADORLXNSGND-SJBQFGBUSA-N 1 1 548.684 4.732 1 5 KJBFMO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777649 562680346 /nfs/dbraw/zinc/68/03/46/562680346.db2.gz ATZADORLXNSGND-YNNKJJCMSA-N 1 1 548.684 4.732 1 5 KJBFMO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777650 562680338 /nfs/dbraw/zinc/68/03/38/562680338.db2.gz ATZADORLXNSGND-SRVGMEOJSA-N 1 1 548.684 4.732 1 5 KJBFMO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21 ZINC000049777651 562680330 /nfs/dbraw/zinc/68/03/30/562680330.db2.gz ATZADORLXNSGND-VOGKQTDESA-N 1 1 548.684 4.732 1 5 KJBFMO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CCCC[C@@H]2C1 ZINC000049778063 562680822 /nfs/dbraw/zinc/68/08/22/562680822.db2.gz MQUYWWKLAOXOOD-QJGCUMMJSA-N 1 1 548.684 4.589 1 5 KJBFMO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CCCC[C@@H]2C1 ZINC000049778064 562680855 /nfs/dbraw/zinc/68/08/55/562680855.db2.gz MQUYWWKLAOXOOD-LXEATBNUSA-N 1 1 548.684 4.589 1 5 KJBFMO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@H]2CCCC[C@H]2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000049778065 562680867 /nfs/dbraw/zinc/68/08/67/562680867.db2.gz MQUYWWKLAOXOOD-ZGZOUGAKSA-N 1 1 548.684 4.589 1 5 KJBFMO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@H]2CCCC[C@H]2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000049778066 562680824 /nfs/dbraw/zinc/68/08/24/562680824.db2.gz MQUYWWKLAOXOOD-SAYRZEODSA-N 1 1 548.684 4.589 1 5 KJBFMO CC[NH+]1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1 ZINC000049841308 562688214 /nfs/dbraw/zinc/68/82/14/562688214.db2.gz YWFWJRSLGATFCD-HHHXNRCGSA-N 1 1 640.744 4.546 1 5 KJBFMO CC[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1 ZINC000049841309 562688250 /nfs/dbraw/zinc/68/82/50/562688250.db2.gz YWFWJRSLGATFCD-MHZLTWQESA-N 1 1 640.744 4.546 1 5 KJBFMO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@@H+](CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000049881510 562690853 /nfs/dbraw/zinc/69/08/53/562690853.db2.gz QLRJEVFZKALGGN-NRFANRHFSA-N 1 1 568.479 4.758 1 5 KJBFMO COc1ccc(C[N@@H+](C)C[C@H](O)COc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000049918002 562694334 /nfs/dbraw/zinc/69/43/34/562694334.db2.gz FDEQJOGPEDMRCK-QHCPKHFHSA-N 1 1 597.668 4.831 1 5 KJBFMO COc1ccc(C[N@@H+](C)C[C@@H](O)COc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000049918003 562694316 /nfs/dbraw/zinc/69/43/16/562694316.db2.gz FDEQJOGPEDMRCK-HSZRJFAPSA-N 1 1 597.668 4.831 1 5 KJBFMO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@H]21 ZINC000049952311 562695772 /nfs/dbraw/zinc/69/57/72/562695772.db2.gz ATZADORLXNSGND-JCUKEYOKSA-N 1 1 548.684 4.732 1 5 KJBFMO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@H]21 ZINC000049952312 562695759 /nfs/dbraw/zinc/69/57/59/562695759.db2.gz ATZADORLXNSGND-FQFFBEATSA-N 1 1 548.684 4.732 1 5 KJBFMO CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000058602054 562700849 /nfs/dbraw/zinc/70/08/49/562700849.db2.gz WWGONUOHFVVGEW-DZMJNENTSA-N 1 1 688.851 4.891 1 5 KJBFMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173315 562730922 /nfs/dbraw/zinc/73/09/22/562730922.db2.gz VGZYMUSDQOXQKA-UZGAGFRRSA-N 1 1 657.600 4.845 1 5 KJBFMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173316 562730926 /nfs/dbraw/zinc/73/09/26/562730926.db2.gz VGZYMUSDQOXQKA-OBBFJSJASA-N 1 1 657.600 4.845 1 5 KJBFMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173346 562730897 /nfs/dbraw/zinc/73/08/97/562730897.db2.gz QDEMSHCOEKEEPQ-RLDRVVDPSA-N 1 1 657.600 4.845 1 5 KJBFMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173347 562730951 /nfs/dbraw/zinc/73/09/51/562730951.db2.gz QDEMSHCOEKEEPQ-ZKBJDZFASA-N 1 1 657.600 4.845 1 5 KJBFMO O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173524 562731020 /nfs/dbraw/zinc/73/10/20/562731020.db2.gz VHOFTJMURJVSIJ-RXJWUWLLSA-N 1 1 657.600 4.845 1 5 KJBFMO O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173525 562731022 /nfs/dbraw/zinc/73/10/22/562731022.db2.gz VHOFTJMURJVSIJ-PJCMVOJSSA-N 1 1 657.600 4.845 1 5 KJBFMO O=C([C@H]1CCCC[N@H+]1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084669924 562748115 /nfs/dbraw/zinc/74/81/15/562748115.db2.gz DCRSULWZBOQRND-GDLZYMKVSA-N 1 1 510.638 4.986 1 5 KJBFMO O=C([C@@H]1CCCC[N@H+]1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084669925 562748132 /nfs/dbraw/zinc/74/81/32/562748132.db2.gz DCRSULWZBOQRND-LJAQVGFWSA-N 1 1 510.638 4.986 1 5 KJBFMO O=C(CCN1CCOCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CC[NH+]6CCOCC6)cc5)c4[nH]c23)cc1 ZINC000095543528 562757339 /nfs/dbraw/zinc/75/73/39/562757339.db2.gz LWHACTWEBUGWHF-UHFFFAOYSA-N 1 1 745.837 4.508 1 5 KJBFMO CC(C)(C)n1nnnc1[C@H](NCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590262 562775218 /nfs/dbraw/zinc/77/52/18/562775218.db2.gz DRNDJPCKZDMODY-WXVAWEFUSA-N 1 1 633.113 4.503 1 5 KJBFMO CC(C)(C)n1nnnc1[C@@H](NCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590263 562775232 /nfs/dbraw/zinc/77/52/32/562775232.db2.gz DRNDJPCKZDMODY-CUNXSJBXSA-N 1 1 633.113 4.503 1 5 KJBFMO CC(C)(C)n1nnnc1[C@H](NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590678 562775300 /nfs/dbraw/zinc/77/53/00/562775300.db2.gz SNGUPXVBRMILDQ-NEKDWFFYSA-N 1 1 647.140 4.893 1 5 KJBFMO CC(C)(C)n1nnnc1[C@@H](NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590679 562775360 /nfs/dbraw/zinc/77/53/60/562775360.db2.gz SNGUPXVBRMILDQ-FIPFOOKPSA-N 1 1 647.140 4.893 1 5 KJBFMO O=c1c2ccc(Cl)cc2oc2c(OC[C@@H](O)CN3CC[NH+](C/C=C/c4ccccc4)CC3)cccc12 ZINC000095596684 562777079 /nfs/dbraw/zinc/77/70/79/562777079.db2.gz UUCGIPVDEXXKQY-GPVJQRHHSA-N 1 1 505.014 4.670 1 5 KJBFMO O=c1c2ccc(Cl)cc2oc2c(OC[C@H](O)CN3CC[NH+](C/C=C/c4ccccc4)CC3)cccc12 ZINC000095596685 562777090 /nfs/dbraw/zinc/77/70/90/562777090.db2.gz UUCGIPVDEXXKQY-NPOAWEEOSA-N 1 1 505.014 4.670 1 5 KJBFMO O=C1Nc2ccccc2[C@]12[N@@H+]1CCC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@@H]2c3ccccc3N[C@H]2C1=O ZINC000098065442 562805156 /nfs/dbraw/zinc/80/51/56/562805156.db2.gz JFCPPVRBSYLSJJ-POZRDHEVSA-N 1 1 520.589 4.931 1 5 KJBFMO O=C1Nc2ccccc2[C@]12[N@@H+]1CCC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@@H]2c3ccccc3N[C@H]2C1=O ZINC000098065443 562805140 /nfs/dbraw/zinc/80/51/40/562805140.db2.gz JFCPPVRBSYLSJJ-QJJDOSOUSA-N 1 1 520.589 4.931 1 5 KJBFMO C[NH+]1CCN(c2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000098082537 562805273 /nfs/dbraw/zinc/80/52/73/562805273.db2.gz PMWWIYBUKKHRNO-UHFFFAOYSA-N 1 1 524.606 4.836 1 5 KJBFMO Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[N@H+](C)CCCN1C(=O)c4cccc5cccc(c54)C1=O)nnn32 ZINC000101729345 562812056 /nfs/dbraw/zinc/81/20/56/562812056.db2.gz JVUZKRFOMAISMS-UHFFFAOYSA-N 1 1 558.642 4.715 1 5 KJBFMO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CC[NH+](CCCN4C(=O)c5cccc6cccc(c65)C4=O)CC1)ncn32 ZINC000102080323 562812712 /nfs/dbraw/zinc/81/27/12/562812712.db2.gz KWBFNSBERAXIOJ-UHFFFAOYSA-N 1 1 628.733 4.706 1 5 KJBFMO O=c1c2ccccc2n2cnc3ccc(NCCCN4CC[NH+](CCCN5C(=O)c6cccc7cccc(c76)C5=O)CC4)c1c32 ZINC000102083458 562812659 /nfs/dbraw/zinc/81/26/59/562812659.db2.gz XWPOCQSMONKXME-UHFFFAOYSA-N 1 1 598.707 4.698 1 5 KJBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000114097905 562827519 /nfs/dbraw/zinc/82/75/19/562827519.db2.gz FFPFFKYJNTXREG-OAQYLSRUSA-N 1 1 502.011 4.916 1 5 KJBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000114098652 562827527 /nfs/dbraw/zinc/82/75/27/562827527.db2.gz LIVGZCDNFJHPIQ-OAQYLSRUSA-N 1 1 502.011 4.916 1 5 KJBFMO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 ZINC000114099042 562827632 /nfs/dbraw/zinc/82/76/32/562827632.db2.gz LZTGDRKTLBTVDI-HXUWFJFHSA-N 1 1 532.037 4.925 1 5 KJBFMO COc1c(C[N@H+]2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cccc1[N+](=O)[O-] ZINC000114099643 562827613 /nfs/dbraw/zinc/82/76/13/562827613.db2.gz IWFUMAQNDIKXDX-OAQYLSRUSA-N 1 1 532.037 4.925 1 5 KJBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@@H+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000114100340 562827699 /nfs/dbraw/zinc/82/76/99/562827699.db2.gz JFGTUPRYAUEKHM-HXUWFJFHSA-N 1 1 547.008 4.824 1 5 KJBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000114100482 562827725 /nfs/dbraw/zinc/82/77/25/562827725.db2.gz JKWGQIRGVLXYAI-OAQYLSRUSA-N 1 1 502.011 4.916 1 5 KJBFMO COc1ccc(C[N@H+]2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cc1[N+](=O)[O-] ZINC000114100897 562827820 /nfs/dbraw/zinc/82/78/20/562827820.db2.gz CGSHYJZDKOXBBM-OAQYLSRUSA-N 1 1 532.037 4.925 1 5 KJBFMO O=c1nc(N2CC[NH+](CCCCOc3ccccc3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] ZINC000143138611 562834668 /nfs/dbraw/zinc/83/46/68/562834668.db2.gz UVNRDCSQKLWZTA-UHFFFAOYSA-N 1 1 508.522 4.565 1 5 KJBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CC[N@@H+](Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000148799835 562841841 /nfs/dbraw/zinc/84/18/41/562841841.db2.gz JFGTUPRYAUEKHM-FQEVSTJZSA-N 1 1 547.008 4.824 1 5 KJBFMO COc1c(C[N@H+]2CC[C@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cccc1[N+](=O)[O-] ZINC000148803197 562841815 /nfs/dbraw/zinc/84/18/15/562841815.db2.gz IWFUMAQNDIKXDX-NRFANRHFSA-N 1 1 532.037 4.925 1 5 KJBFMO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CC[C@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 ZINC000148803883 562841866 /nfs/dbraw/zinc/84/18/66/562841866.db2.gz LZTGDRKTLBTVDI-FQEVSTJZSA-N 1 1 532.037 4.925 1 5 KJBFMO Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CC[NH+](CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000150537160 562843995 /nfs/dbraw/zinc/84/39/95/562843995.db2.gz UCFNMACFRQJOBR-UHFFFAOYSA-N 1 1 657.731 4.914 1 5 KJBFMO O=c1c2cc(F)ccc2n2cnc3ccc(NCCCN4CC[NH+](CCCN5C(=O)c6cccc7cc([N+](=O)[O-])cc(c76)C5=O)CC4)c1c32 ZINC000150542838 562844263 /nfs/dbraw/zinc/84/42/63/562844263.db2.gz BMXQUTWVFTVEGS-UHFFFAOYSA-N 1 1 661.694 4.745 1 5 KJBFMO O=c1c2ccccc2n2cnc3ccc(NCCCN4CC[NH+](CCCN5C(=O)c6cccc7c([N+](=O)[O-])ccc(c67)C5=O)CC4)c1c32 ZINC000150545066 562844379 /nfs/dbraw/zinc/84/43/79/562844379.db2.gz BEHKALZQLVCDBP-UHFFFAOYSA-N 1 1 643.704 4.606 1 5 KJBFMO Cc1cccc2c1c(=O)c1c3c(ccc1NCCCN1CC[NH+](CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000150546998 562844471 /nfs/dbraw/zinc/84/44/71/562844471.db2.gz KUPZSKVRFKIVAK-UHFFFAOYSA-N 1 1 657.731 4.914 1 5 KJBFMO COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CC[NH+](CCCN4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)CC1)ncn32 ZINC000150547017 562844481 /nfs/dbraw/zinc/84/44/81/562844481.db2.gz NYURWJREYHDCJX-UHFFFAOYSA-N 1 1 673.730 4.615 1 5 KJBFMO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(C)C[C@H]1COc2ccccc2O1 ZINC000169295368 562852354 /nfs/dbraw/zinc/85/23/54/562852354.db2.gz QMZFLIOZGDBDTG-CHJPBMTNSA-N 1 1 565.623 4.937 1 5 KJBFMO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000169295368 562852353 /nfs/dbraw/zinc/85/23/53/562852353.db2.gz QMZFLIOZGDBDTG-CHJPBMTNSA-N 1 1 565.623 4.937 1 5 KJBFMO CCCC[NH+](CCCC)C[C@@H](O)c1cc2cc(S(C)(=O)=O)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169338172 562860217 /nfs/dbraw/zinc/86/02/17/562860217.db2.gz RGYCLOYXYUNGCI-AREMUKBSSA-N 1 1 505.702 4.736 1 5 KJBFMO CCCC[NH+](CCCC)C[C@H](O)c1cc2cc(S(C)(=O)=O)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169338174 562860209 /nfs/dbraw/zinc/86/02/09/562860209.db2.gz RGYCLOYXYUNGCI-SANMLTNESA-N 1 1 505.702 4.736 1 5 KJBFMO CC[C@@H]1C[C@@H]2C[N@+]([O-])(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000255221866 717171265 /nfs/dbraw/zinc/17/12/65/717171265.db2.gz JUROIAJUOFAQOL-GZUDYHEHSA-N 1 1 810.989 4.889 1 5 KJBFMO CC[C@H]1C[C@@H]2C[N@@+]([O-])(C1)CC[C@@H]1c3ccccc3N[C@H]1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000255259696 717171656 /nfs/dbraw/zinc/17/16/56/717171656.db2.gz PPXDPYAPCGARCJ-ZMALHGNJSA-N 1 1 813.005 4.785 1 5 KJBFMO CCC1=CC2=C3[C@@]4(CC[N@@+]3([O-])C1)c1ccccc1N=C4[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000255261205 717171720 /nfs/dbraw/zinc/17/17/20/717171720.db2.gz QNAZXMGSMBKEFG-RARSHTSJSA-N 1 1 804.941 4.802 1 5 KJBFMO COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)c3cc(OC)c12 ZINC000299854454 562891340 /nfs/dbraw/zinc/89/13/40/562891340.db2.gz ZFUZYDOHCBIQGT-DEOSSOPVSA-N 1 1 539.556 4.683 1 5 KJBFMO C[C@@H]1CCCC[N@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000015937484 561753514 /nfs/dbraw/zinc/75/35/14/561753514.db2.gz LELUGRSMNJDWHW-JIPXPUAJSA-N 1 1 531.657 4.700 3 5 KJBFMO C[C@H]1CCCC[N@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000015937485 561753540 /nfs/dbraw/zinc/75/35/40/561753540.db2.gz LELUGRSMNJDWHW-KDYSTLNUSA-N 1 1 531.657 4.700 3 5 KJBFMO O=C(NCc1ccc(C(F)(F)F)cc1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000017307116 561754698 /nfs/dbraw/zinc/75/46/98/561754698.db2.gz HDXFUOZHNREKOS-BVAGGSTKSA-N 1 1 524.499 4.535 3 5 aggregator KJBFMO O=C(NCc1ccccc1C(F)(F)F)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000017307122 561754704 /nfs/dbraw/zinc/75/47/04/561754704.db2.gz SZCXUFFUGMPRJU-BVAGGSTKSA-N 1 1 524.499 4.535 3 5 KJBFMO CCCC[NH+](CCCC)CCCNC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785707 562702278 /nfs/dbraw/zinc/70/22/78/562702278.db2.gz TZUMYVUKJFQLHJ-POURPWNDSA-N 1 1 535.689 4.608 3 5 KJBFMO CCCC[NH+](CCCC)CCCNC(=O)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785708 562702287 /nfs/dbraw/zinc/70/22/87/562702287.db2.gz TZUMYVUKJFQLHJ-OFSOJUDTSA-N 1 1 535.689 4.608 3 5 KJBFMO O=C(NCc1ccc(C(F)(F)F)cc1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785766 562702273 /nfs/dbraw/zinc/70/22/73/562702273.db2.gz HDXFUOZHNREKOS-ZEQKJWHPSA-N 1 1 524.499 4.535 3 5 aggregator KJBFMO O=C(NCc1ccc(C(F)(F)F)cc1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785769 562702280 /nfs/dbraw/zinc/70/22/80/562702280.db2.gz HDXFUOZHNREKOS-JYFHCDHNSA-N 1 1 524.499 4.535 3 5 aggregator KJBFMO O=C(NCc1ccccc1C(F)(F)F)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000064652122 562708948 /nfs/dbraw/zinc/70/89/48/562708948.db2.gz SZCXUFFUGMPRJU-ZEQKJWHPSA-N 1 1 524.499 4.535 3 5 KJBFMO O=C(NCc1ccccc1C(F)(F)F)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000064652125 562708930 /nfs/dbraw/zinc/70/89/30/562708930.db2.gz SZCXUFFUGMPRJU-JYFHCDHNSA-N 1 1 524.499 4.535 3 5 KJBFMO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000095569746 562767666 /nfs/dbraw/zinc/76/76/66/562767666.db2.gz PEHSPDATVDIDBP-RBJSKKJNSA-N 1 1 531.634 4.619 3 5 KJBFMO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000095569746 562767665 /nfs/dbraw/zinc/76/76/65/562767665.db2.gz PEHSPDATVDIDBP-RBJSKKJNSA-N 1 1 531.634 4.619 3 5 KJBFMO O=C(NCc1ccc(C(F)(F)F)cc1)[C@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765519 562825053 /nfs/dbraw/zinc/82/50/53/562825053.db2.gz HDXFUOZHNREKOS-OZXSUGGESA-N 1 1 524.499 4.535 3 5 aggregator KJBFMO O=C(NCc1ccccc1C(F)(F)F)[C@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000103765902 562825078 /nfs/dbraw/zinc/82/50/78/562825078.db2.gz SZCXUFFUGMPRJU-OZXSUGGESA-N 1 1 524.499 4.535 3 5 KJBFMO