smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@H](CCc3ccccc3)C2)c1 ZINC000025982742 561763922 /nfs/dbraw/zinc/76/39/22/561763922.db2.gz DGSSBEGOQKDOPI-RUZDIDTESA-N 0 1 517.611 4.530 1 5 KJBFMN O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@@H](CCc3ccccc3)C2)c1 ZINC000025982750 561763995 /nfs/dbraw/zinc/76/39/95/561763995.db2.gz DGSSBEGOQKDOPI-VWLOTQADSA-N 0 1 517.611 4.530 1 5 KJBFMN 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 561834077 /nfs/dbraw/zinc/83/40/77/561834077.db2.gz SPULWNYHMWGKTL-CBHGIOBQSA-N 0 1 688.851 4.891 1 5 KJBFMN 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 ZINC000027080693 561834957 /nfs/dbraw/zinc/83/49/57/561834957.db2.gz WWGONUOHFVVGEW-CBHGIOBQSA-N 0 1 688.851 4.891 1 5 KJBFMN 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 ZINC000027080693 561834955 /nfs/dbraw/zinc/83/49/55/561834955.db2.gz WWGONUOHFVVGEW-CBHGIOBQSA-N 0 1 688.851 4.891 1 5 KJBFMN O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000027990908 561893084 /nfs/dbraw/zinc/89/30/84/561893084.db2.gz CROMEDKJJORRTJ-UHFFFAOYSA-N 0 1 581.653 4.735 1 5 KJBFMN O=C(Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1csc(C2CCN(c3ccncc3[N+](=O)[O-])CC2)n1 ZINC000028824710 561969975 /nfs/dbraw/zinc/96/99/75/561969975.db2.gz ZABKKQAHISSARV-UHFFFAOYSA-N 0 1 553.604 4.612 1 5 KJBFMN O=C1Nc2ccccc2[C@]12N1CCC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@H]2c3ccccc3N[C@H]2C1=O ZINC000029126869 561999081 /nfs/dbraw/zinc/99/90/81/561999081.db2.gz JFCPPVRBSYLSJJ-ASZYYYDVSA-N 0 1 520.589 4.931 1 5 KJBFMN O=C1Nc2ccccc2[C@]12N1CCC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@H]2c3ccccc3N[C@H]2C1=O ZINC000029126870 561999040 /nfs/dbraw/zinc/99/90/40/561999040.db2.gz JFCPPVRBSYLSJJ-LAKWIPNFSA-N 0 1 520.589 4.931 1 5 KJBFMN Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)ncc2c1=O ZINC000029135897 562004695 /nfs/dbraw/zinc/00/46/95/562004695.db2.gz ATAXRSLEVBMIFF-UHFFFAOYSA-N 0 1 592.679 4.707 1 5 KJBFMN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCN1CCN(C)CC1 ZINC000029135950 562004668 /nfs/dbraw/zinc/00/46/68/562004668.db2.gz UOOYLPNPSPMGPL-UHFFFAOYSA-N 0 1 604.715 4.577 1 5 KJBFMN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCN(C)CC1 ZINC000029135952 562004682 /nfs/dbraw/zinc/00/46/82/562004682.db2.gz SEBJMEOEEFXHFF-UHFFFAOYSA-N 0 1 634.741 4.585 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231383 562009273 /nfs/dbraw/zinc/00/92/73/562009273.db2.gz LDXQWLVXFHQGQU-HSZRJFAPSA-N 0 1 673.718 4.614 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231389 562009288 /nfs/dbraw/zinc/00/92/88/562009288.db2.gz LDXQWLVXFHQGQU-QHCPKHFHSA-N 0 1 673.718 4.614 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029231395 562009299 /nfs/dbraw/zinc/00/92/99/562009299.db2.gz ICGCDDLXSSTUKM-OAQYLSRUSA-N 0 1 673.718 4.614 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029231400 562009246 /nfs/dbraw/zinc/00/92/46/562009246.db2.gz ICGCDDLXSSTUKM-NRFANRHFSA-N 0 1 673.718 4.614 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029238065 562009908 /nfs/dbraw/zinc/00/99/08/562009908.db2.gz WEGKXQBPIFRUHV-HSZRJFAPSA-N 0 1 673.718 4.614 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029238073 562009943 /nfs/dbraw/zinc/00/99/43/562009943.db2.gz WEGKXQBPIFRUHV-QHCPKHFHSA-N 0 1 673.718 4.614 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242601 562010308 /nfs/dbraw/zinc/01/03/08/562010308.db2.gz PMQHHOOPOGBXSK-XMMPIXPASA-N 0 1 669.755 4.865 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242608 562010340 /nfs/dbraw/zinc/01/03/40/562010340.db2.gz PMQHHOOPOGBXSK-DEOSSOPVSA-N 0 1 669.755 4.865 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029248826 562011014 /nfs/dbraw/zinc/01/10/14/562011014.db2.gz WPPOJRSZRQOPQZ-HSZRJFAPSA-N 0 1 714.752 4.773 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029248833 562011032 /nfs/dbraw/zinc/01/10/32/562011032.db2.gz WPPOJRSZRQOPQZ-QHCPKHFHSA-N 0 1 714.752 4.773 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249420 562011006 /nfs/dbraw/zinc/01/10/06/562011006.db2.gz XNGQDDITYRSJOE-JOCHJYFZSA-N 0 1 714.752 4.773 1 5 KJBFMN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249426 562011109 /nfs/dbraw/zinc/01/11/09/562011109.db2.gz XNGQDDITYRSJOE-QFIPXVFZSA-N 0 1 714.752 4.773 1 5 KJBFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2ncn(Cc3cc([N+](=O)[O-])ccc3F)c2c(Br)c1 ZINC000036330281 562055511 /nfs/dbraw/zinc/05/55/11/562055511.db2.gz WSCOXSNJXMBLQJ-UHFFFAOYSA-N 0 1 584.474 4.795 1 5 KJBFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2c(ncn2Cc2cc([N+](=O)[O-])ccc2F)c(Br)c1 ZINC000036330284 562055528 /nfs/dbraw/zinc/05/55/28/562055528.db2.gz DPOGHMDTOBNNGF-UHFFFAOYSA-N 0 1 584.474 4.795 1 5 KJBFMN C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000036447519 562060813 /nfs/dbraw/zinc/06/08/13/562060813.db2.gz FXKVJCMHBVGXKJ-UHFFFAOYSA-P 0 1 534.612 4.567 1 5 KJBFMN CN1CCN(c2cccc(-c3nnc(-c4ccc(OCC(=O)NCc5cccc(C(F)(F)F)c5)c([N+](=O)[O-])c4)o3)c2)CC1 ZINC000049745098 562673670 /nfs/dbraw/zinc/67/36/70/562673670.db2.gz GRCKUZQUWURGTG-UHFFFAOYSA-N 0 1 596.566 4.778 1 5 KJBFMN CN1CCN(c2cccc(-c3nnc(-c4ccc(OCC(=O)NCc5ccc(C(F)(F)F)cc5)c([N+](=O)[O-])c4)o3)c2)CC1 ZINC000049746832 562674618 /nfs/dbraw/zinc/67/46/18/562674618.db2.gz CHUXOTDLUQHCPF-UHFFFAOYSA-N 0 1 596.566 4.778 1 5 KJBFMN COCCN(CCOC)C(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(=O)N(CCOC)CCOC)CC3(C)C ZINC000049802600 562685864 /nfs/dbraw/zinc/68/58/64/562685864.db2.gz IAWMEPSYBZZULY-UHFFFAOYSA-N 0 1 688.870 4.825 1 5 KJBFMN COCCN(CCOC)C(=O)c1cc2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)CC5(C)C)cc4C(=O)N(CCOC)CCOC)CC3(C)C ZINC000049802600 562685863 /nfs/dbraw/zinc/68/58/63/562685863.db2.gz IAWMEPSYBZZULY-UHFFFAOYSA-N 0 1 688.870 4.825 1 5 KJBFMN O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(C/C=C/c2ccccc2)CC1 ZINC000049808649 562686702 /nfs/dbraw/zinc/68/67/02/562686702.db2.gz BVJGLTBEYDJFOS-KPKJPENVSA-N 0 1 541.652 4.871 1 5 KJBFMN CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000049881510 562690854 /nfs/dbraw/zinc/69/08/54/562690854.db2.gz QLRJEVFZKALGGN-NRFANRHFSA-N 0 1 568.479 4.758 1 5 KJBFMN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1N1CCN(C)CC1 ZINC000053199492 562696491 /nfs/dbraw/zinc/69/64/91/562696491.db2.gz WZMNAAQWSDHSHF-UHFFFAOYSA-N 0 1 560.662 4.702 1 5 KJBFMN COc1ccc(Cl)cc1-n1c2nc3ccccc3n2c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O ZINC000053206630 562696505 /nfs/dbraw/zinc/69/65/05/562696505.db2.gz FDPLIHXZXBGSNP-UHFFFAOYSA-N 0 1 567.053 4.739 1 5 KJBFMN 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 562700848 /nfs/dbraw/zinc/70/08/48/562700848.db2.gz WWGONUOHFVVGEW-DZMJNENTSA-N 0 1 688.851 4.891 1 5 KJBFMN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccc(OC)cc4[nH]3)cc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000064436348 562705185 /nfs/dbraw/zinc/70/51/85/562705185.db2.gz NTLVBXNDIAAERJ-QFIPXVFZSA-N 0 1 518.551 4.889 1 5 KJBFMN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccc(OC)cc4[nH]3)cc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000064436349 562705166 /nfs/dbraw/zinc/70/51/66/562705166.db2.gz NTLVBXNDIAAERJ-JOCHJYFZSA-N 0 1 518.551 4.889 1 5 KJBFMN O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F)c2)cc1 ZINC000064446834 562705291 /nfs/dbraw/zinc/70/52/91/562705291.db2.gz SHLRXFQXPWFZSW-UHFFFAOYSA-N 0 1 517.279 4.876 1 5 KJBFMN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccc(OC)cc4[nH]3)cc2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064453843 562705704 /nfs/dbraw/zinc/70/57/04/562705704.db2.gz CUTGRNTTWOBKQV-QFIPXVFZSA-N 0 1 518.551 4.889 1 5 KJBFMN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccc(OC)cc4[nH]3)cc2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064453846 562705709 /nfs/dbraw/zinc/70/57/09/562705709.db2.gz CUTGRNTTWOBKQV-JOCHJYFZSA-N 0 1 518.551 4.889 1 5 KJBFMN CCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c4c(c21)OCO4)OCO3 ZINC000071296353 562717518 /nfs/dbraw/zinc/71/75/18/562717518.db2.gz SMMMUHJDSPJDNR-UHFFFAOYSA-N 0 1 505.367 4.724 1 5 KJBFMN Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc21 ZINC000073160850 562734092 /nfs/dbraw/zinc/73/40/92/562734092.db2.gz SHYCQJRIHDQKDV-UHFFFAOYSA-N 0 1 501.978 4.676 1 5 KJBFMN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000084758865 562752776 /nfs/dbraw/zinc/75/27/76/562752776.db2.gz AWFFUIWXPFQCTE-HXUWFJFHSA-N 0 1 500.646 4.920 1 5 KJBFMN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc([C@H](O)NC)c21 ZINC000087672114 562753507 /nfs/dbraw/zinc/75/35/07/562753507.db2.gz UYCUMHKDVRZHMW-QFIPXVFZSA-N 0 1 530.651 4.786 1 5 KJBFMN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc([C@@H](O)NC)c21 ZINC000087672115 562753512 /nfs/dbraw/zinc/75/35/12/562753512.db2.gz UYCUMHKDVRZHMW-JOCHJYFZSA-N 0 1 530.651 4.786 1 5 KJBFMN C[NH+]1C(C)(C)CC(NC(=O)c2cc(-c3c([O-])cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1(C)C ZINC000096939888 562804796 /nfs/dbraw/zinc/80/47/96/562804796.db2.gz JTCVAVQLAMMQOH-UHFFFAOYSA-N 0 1 510.547 4.835 1 5 KJBFMN O=C(NC1CC[NH+](CCCC(F)(F)F)CC1)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096939894 562804810 /nfs/dbraw/zinc/80/48/10/562804810.db2.gz YIANECGNZCNIMJ-UHFFFAOYSA-N 0 1 550.490 4.990 1 5 KJBFMN O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940103 562804860 /nfs/dbraw/zinc/80/48/60/562804860.db2.gz RBMPHTKUOROGNR-UHFFFAOYSA-N 0 1 522.558 4.980 1 5 KJBFMN O=C(NC1CC[NH+](C2CCCC2)CC1)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940106 562804871 /nfs/dbraw/zinc/80/48/71/562804871.db2.gz QIDDPNNWPFWMRX-UHFFFAOYSA-N 0 1 508.531 4.590 1 5 KJBFMN O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2c([O-])cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940123 562804868 /nfs/dbraw/zinc/80/48/68/562804868.db2.gz FHLSFJTYUGIPLQ-UHFFFAOYSA-N 0 1 530.537 4.848 1 5 KJBFMN O=C1Nc2ccccc2[C@]12N1CCC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@@H]2c3ccccc3N[C@H]2C1=O ZINC000098065442 562805157 /nfs/dbraw/zinc/80/51/57/562805157.db2.gz JFCPPVRBSYLSJJ-POZRDHEVSA-N 0 1 520.589 4.931 1 5 KJBFMN O=C1Nc2ccccc2[C@]12N1CCC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21CC[C@@H]2c3ccccc3N[C@H]2C1=O ZINC000098065443 562805141 /nfs/dbraw/zinc/80/51/41/562805141.db2.gz JFCPPVRBSYLSJJ-QJJDOSOUSA-N 0 1 520.589 4.931 1 5 KJBFMN COc1cc2c(Br)c(C[N@H+]3CCC[C@H]3C(=O)[O-])c3cc(OC)c(OC)cc3c2cc1OC ZINC000103202406 562816163 /nfs/dbraw/zinc/81/61/63/562816163.db2.gz YNVAYGQUMNRHPT-SFHVURJKSA-N 0 1 504.377 4.839 1 5 KJBFMN COc1ccc([N+](=O)[O-])cc1CN1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 ZINC000114099042 562827633 /nfs/dbraw/zinc/82/76/33/562827633.db2.gz LZTGDRKTLBTVDI-HXUWFJFHSA-N 0 1 532.037 4.925 1 5 KJBFMN COc1c(CNC[C@@H](C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)cccc1[N+](=O)[O-] ZINC000114099617 562827635 /nfs/dbraw/zinc/82/76/35/562827635.db2.gz MMNQWRNHESEYOL-GOSISDBHSA-N 0 1 520.026 4.829 1 5 KJBFMN COc1c(CNC[C@H](C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)cccc1[N+](=O)[O-] ZINC000114099619 562827649 /nfs/dbraw/zinc/82/76/49/562827649.db2.gz MMNQWRNHESEYOL-SFHVURJKSA-N 0 1 520.026 4.829 1 5 KJBFMN COc1c(CN2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cccc1[N+](=O)[O-] ZINC000114099643 562827614 /nfs/dbraw/zinc/82/76/14/562827614.db2.gz IWFUMAQNDIKXDX-OAQYLSRUSA-N 0 1 532.037 4.925 1 5 KJBFMN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000114100340 562827700 /nfs/dbraw/zinc/82/77/00/562827700.db2.gz JFGTUPRYAUEKHM-HXUWFJFHSA-N 0 1 547.008 4.824 1 5 KJBFMN COc1ccc(CN2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cc1[N+](=O)[O-] ZINC000114100897 562827821 /nfs/dbraw/zinc/82/78/21/562827821.db2.gz CGSHYJZDKOXBBM-OAQYLSRUSA-N 0 1 532.037 4.925 1 5 KJBFMN COc1ccc([N+](=O)[O-])cc1CNC[C@@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C ZINC000148794683 562841859 /nfs/dbraw/zinc/84/18/59/562841859.db2.gz VOGDVMXBEXCLJC-GOSISDBHSA-N 0 1 520.026 4.829 1 5 KJBFMN COc1ccc([N+](=O)[O-])cc1CNC[C@H](C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C ZINC000148794911 562841832 /nfs/dbraw/zinc/84/18/32/562841832.db2.gz VOGDVMXBEXCLJC-SFHVURJKSA-N 0 1 520.026 4.829 1 5 KJBFMN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000148799835 562841842 /nfs/dbraw/zinc/84/18/42/562841842.db2.gz JFGTUPRYAUEKHM-FQEVSTJZSA-N 0 1 547.008 4.824 1 5 KJBFMN COc1c(CN2CC[C@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cccc1[N+](=O)[O-] ZINC000148803197 562841816 /nfs/dbraw/zinc/84/18/16/562841816.db2.gz IWFUMAQNDIKXDX-NRFANRHFSA-N 0 1 532.037 4.925 1 5 KJBFMN COc1ccc([N+](=O)[O-])cc1CN1CC[C@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1 ZINC000148803883 562841867 /nfs/dbraw/zinc/84/18/67/562841867.db2.gz LZTGDRKTLBTVDI-FQEVSTJZSA-N 0 1 532.037 4.925 1 5 KJBFMN Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)nc12 ZINC000169307142 562853742 /nfs/dbraw/zinc/85/37/42/562853742.db2.gz HQHAOVRQZQDIGW-MUUNZHRXSA-N 0 1 551.588 4.618 1 5 KJBFMN Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)nc12 ZINC000169307143 562853756 /nfs/dbraw/zinc/85/37/56/562853756.db2.gz HQHAOVRQZQDIGW-NDEPHWFRSA-N 0 1 551.588 4.618 1 5 KJBFMN C[N@@+]1([O-])CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)N=c2nc[nH]s2)C3)CC1 ZINC000261114315 717178936 /nfs/dbraw/zinc/17/89/36/717178936.db2.gz IMUYVWDPLGCJOK-JGCGQSQUSA-N 0 1 551.616 4.670 1 5 KJBFMN C[N@+]1([O-])CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)N=c2nc[nH]s2)C3)CC1 ZINC000261114316 717178994 /nfs/dbraw/zinc/17/89/94/717178994.db2.gz IMUYVWDPLGCJOK-YTTGMZPUSA-N 0 1 551.616 4.670 1 5 KJBFMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)occ(-c2ccc(OC)c(OC)c2)c4=O)cc1OC ZINC000653891133 562917215 /nfs/dbraw/zinc/91/72/15/562917215.db2.gz HPVJWIGUQJWCAE-UHFFFAOYSA-N 0 1 502.475 4.973 1 5 KJBFMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])occ(-c2ccc(OC)c(OC)c2)c4=O)cc1OC ZINC000653891133 562917214 /nfs/dbraw/zinc/91/72/14/562917214.db2.gz HPVJWIGUQJWCAE-UHFFFAOYSA-N 0 1 502.475 4.973 1 5 KJBFMN COc1cc(-c2coc3c4c(cc(=O)c-3c2O)occ(-c2cc(OC)c(OC)c(OC)c2)c4=O)cc(OC)c1OC ZINC000653895748 562917375 /nfs/dbraw/zinc/91/73/75/562917375.db2.gz HFOKXCZXEIWCQE-UHFFFAOYSA-N 0 1 562.527 4.991 1 5 KJBFMN COc1cc(-c2coc3cc4occ(-c5cc(OC)c(OC)c(OC)c5)c(=O)c4c(=O)c-3c2O)cc(OC)c1OC ZINC000653905175 562917561 /nfs/dbraw/zinc/91/75/61/562917561.db2.gz OMSIKDZUZWAVDI-UHFFFAOYSA-N 0 1 562.527 4.991 1 5 KJBFMN COc1cc(-c2coc3cc4occ(-c5cc(OC)c(OC)c(OC)c5)c(=O)c4c(=O)c-3c2[O-])cc(OC)c1OC ZINC000653905175 562917560 /nfs/dbraw/zinc/91/75/60/562917560.db2.gz OMSIKDZUZWAVDI-UHFFFAOYSA-N 0 1 562.527 4.991 1 5 KJBFMN COc1ccc(-c2coc3cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c4c(=O)c-3c2O)cc1OC ZINC000653905273 562917558 /nfs/dbraw/zinc/91/75/58/562917558.db2.gz WUAXVCKRZYKVOD-UHFFFAOYSA-N 0 1 502.475 4.973 1 5 KJBFMN O=C(NCc1ccc(C(F)(F)F)cc1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000017307116 561754699 /nfs/dbraw/zinc/75/46/99/561754699.db2.gz HDXFUOZHNREKOS-BVAGGSTKSA-N 0 1 524.499 4.535 3 5 aggregator KJBFMN O=C(NCc1ccccc1C(F)(F)F)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000017307122 561754706 /nfs/dbraw/zinc/75/47/06/561754706.db2.gz SZCXUFFUGMPRJU-BVAGGSTKSA-N 0 1 524.499 4.535 3 5 KJBFMN O=C(NCc1ccc(C(F)(F)F)cc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785766 562702274 /nfs/dbraw/zinc/70/22/74/562702274.db2.gz HDXFUOZHNREKOS-ZEQKJWHPSA-N 0 1 524.499 4.535 3 5 aggregator KJBFMN O=C(NCc1ccc(C(F)(F)F)cc1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785769 562702281 /nfs/dbraw/zinc/70/22/81/562702281.db2.gz HDXFUOZHNREKOS-JYFHCDHNSA-N 0 1 524.499 4.535 3 5 aggregator KJBFMN O=C(NCc1ccccc1C(F)(F)F)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000064652122 562708949 /nfs/dbraw/zinc/70/89/49/562708949.db2.gz SZCXUFFUGMPRJU-ZEQKJWHPSA-N 0 1 524.499 4.535 3 5 KJBFMN O=C(NCc1ccccc1C(F)(F)F)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000064652125 562708931 /nfs/dbraw/zinc/70/89/31/562708931.db2.gz SZCXUFFUGMPRJU-JYFHCDHNSA-N 0 1 524.499 4.535 3 5 KJBFMN O=C(NCc1ccc(C(F)(F)F)cc1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765519 562825054 /nfs/dbraw/zinc/82/50/54/562825054.db2.gz HDXFUOZHNREKOS-OZXSUGGESA-N 0 1 524.499 4.535 3 5 aggregator KJBFMN O=C(NCc1ccccc1C(F)(F)F)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000103765902 562825079 /nfs/dbraw/zinc/82/50/79/562825079.db2.gz SZCXUFFUGMPRJU-OZXSUGGESA-N 0 1 524.499 4.535 3 5 KJBFMN