smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003934445 561688253 /nfs/dbraw/zinc/68/82/53/561688253.db2.gz SPCTVFIJGVRIBZ-RPBOFIJWSA-N 0 3 539.585 4.710 1 5 KJBFHN CN(CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2nnn3c2c1c(=O)c1ccccc13 ZINC000003939087 561688981 /nfs/dbraw/zinc/68/89/81/561688981.db2.gz FGWARXSCGJFBCM-UHFFFAOYSA-N 0 3 582.668 4.822 1 5 KJBFHN CN(CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000005543911 561696471 /nfs/dbraw/zinc/69/64/71/561696471.db2.gz FYUVWJDOKZZZQI-UHFFFAOYSA-N 0 3 588.624 4.920 1 5 KJBFHN O=c1c2ccc3c4ccc5c(=O)n(CCN6CCCCC6)c(=O)c6ccc(c7ccc(c(=O)n1CCN1CCCCC1)c2c37)c4c56 ZINC000006018376 561701873 /nfs/dbraw/zinc/70/18/73/561701873.db2.gz GEJMGGZVFDIQCA-UHFFFAOYSA-N 0 3 612.730 4.935 1 5 KJBFHN C[N@H+]1CCc2cc(Br)c([O-])cc2[C@@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446583 561713087 /nfs/dbraw/zinc/71/30/87/561713087.db2.gz PAOQGQGDDFSBTF-QGZVFWFLSA-N 0 3 510.348 4.963 1 5 KJBFHN C[N@@H+]1CCc2cc(Br)c([O-])cc2[C@@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446583 561713086 /nfs/dbraw/zinc/71/30/86/561713086.db2.gz PAOQGQGDDFSBTF-QGZVFWFLSA-N 0 3 510.348 4.963 1 5 KJBFHN C[N@H+]1CCc2cc(Br)c([O-])cc2[C@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446586 561713083 /nfs/dbraw/zinc/71/30/83/561713083.db2.gz PAOQGQGDDFSBTF-KRWDZBQOSA-N 0 3 510.348 4.963 1 5 KJBFHN C[N@@H+]1CCc2cc(Br)c([O-])cc2[C@H](c2ccc(Nc3ccc([N+](=O)[O-])c4nonc43)cc2)C1 ZINC000013446586 561713082 /nfs/dbraw/zinc/71/30/82/561713082.db2.gz PAOQGQGDDFSBTF-KRWDZBQOSA-N 0 3 510.348 4.963 1 5 KJBFHN COc1ccc2c(c1)n(CCC[NH+]1CCSCC1)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000013535109 561717916 /nfs/dbraw/zinc/71/79/16/561717916.db2.gz UYZCQKGIFUYUHT-UHFFFAOYSA-N 0 3 512.635 4.771 1 5 KJBFHN CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726837 561725011 /nfs/dbraw/zinc/72/50/11/561725011.db2.gz XLIXJRJKLPQLIE-MOBKVPTQSA-N 0 3 512.588 4.772 1 5 KJBFHN CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726840 561724976 /nfs/dbraw/zinc/72/49/76/561724976.db2.gz XLIXJRJKLPQLIE-HOGKFDNTSA-N 0 3 512.588 4.772 1 5 KJBFHN CCOC(=O)C1C(C)=NC(=S)N(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726843 561725006 /nfs/dbraw/zinc/72/50/06/561725006.db2.gz IPBFQVLUURGAQW-HOGKFDNTSA-N 0 3 512.588 4.772 1 5 KJBFHN CCOC(=O)C1C(C)=NC(=S)N(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013726846 561724963 /nfs/dbraw/zinc/72/49/63/561724963.db2.gz IPBFQVLUURGAQW-MOBKVPTQSA-N 0 3 512.588 4.772 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@@H](C)CN(C)Cc2ccccc2)C(=O)N1 ZINC000013726861 561724968 /nfs/dbraw/zinc/72/49/68/561724968.db2.gz ORRSPTDFFKAGTJ-MHECFPHRSA-N 0 3 524.574 4.544 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@@H](C)CN(C)Cc2ccccc2)C(=O)N1 ZINC000013726864 561725052 /nfs/dbraw/zinc/72/50/52/561725052.db2.gz ORRSPTDFFKAGTJ-UUOWRZLLSA-N 0 3 524.574 4.544 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@H](C)CN(C)Cc2ccccc2)C(=O)N1 ZINC000013726867 561725040 /nfs/dbraw/zinc/72/50/40/561725040.db2.gz ORRSPTDFFKAGTJ-HOYKHHGWSA-N 0 3 524.574 4.544 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O[C@H](C)CN(C)Cc2ccccc2)C(=O)N1 ZINC000013726870 561725064 /nfs/dbraw/zinc/72/50/64/561725064.db2.gz ORRSPTDFFKAGTJ-KOSHJBKYSA-N 0 3 524.574 4.544 1 5 KJBFHN O=[N+]([O-])c1ccc(NC[C@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013858613 561734467 /nfs/dbraw/zinc/73/44/67/561734467.db2.gz UKYLABUDOAWMFR-NDEPHWFRSA-N 0 3 524.612 4.876 1 5 KJBFHN O=[N+]([O-])c1ccc(NC[C@@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013858614 561734503 /nfs/dbraw/zinc/73/45/03/561734503.db2.gz UKYLABUDOAWMFR-MUUNZHRXSA-N 0 3 524.612 4.876 1 5 KJBFHN CCOC(=O)CCCCOc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCCN(C)C)c(C)c1n2C ZINC000026270915 561777129 /nfs/dbraw/zinc/77/71/29/561777129.db2.gz KAACKOVINBOOMD-UHFFFAOYSA-N 0 3 504.631 4.592 1 5 KJBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)NCCC(=O)OCc3ccccc3)ccc1n2C ZINC000026278265 561778569 /nfs/dbraw/zinc/77/85/69/561778569.db2.gz XFJMNDGLXLLIJF-UHFFFAOYSA-N 0 3 581.673 4.701 1 5 KJBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CCC(=O)OCc3ccccc3)ccc1n2C ZINC000026290739 561780524 /nfs/dbraw/zinc/78/05/24/561780524.db2.gz HWBMEZKQLKINAP-UHFFFAOYSA-N 0 3 566.658 4.909 1 5 KJBFHN CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(C)Cc1ccccc1 ZINC000026477443 561791333 /nfs/dbraw/zinc/79/13/33/561791333.db2.gz QBTBHHVDEHHUSH-SANMLTNESA-N 0 3 520.586 4.866 1 5 KJBFHN CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(C)Cc1ccccc1 ZINC000026477454 561791323 /nfs/dbraw/zinc/79/13/23/561791323.db2.gz QBTBHHVDEHHUSH-AREMUKBSSA-N 0 3 520.586 4.866 1 5 KJBFHN COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)cc1OC ZINC000026493504 561793933 /nfs/dbraw/zinc/79/39/33/561793933.db2.gz CLGOBZSEDITJOT-UHFFFAOYSA-N 0 3 552.631 4.671 1 5 KJBFHN O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026578168 561802794 /nfs/dbraw/zinc/80/27/94/561802794.db2.gz LXFUZKSHNBGMLG-UHFFFAOYSA-N 0 3 615.078 4.603 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1 ZINC000026966854 561830095 /nfs/dbraw/zinc/83/00/95/561830095.db2.gz DYPZUUPZRIXBQY-RUZDIDTESA-N 0 3 536.585 4.688 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1 ZINC000026966865 561830101 /nfs/dbraw/zinc/83/01/01/561830101.db2.gz DYPZUUPZRIXBQY-VWLOTQADSA-N 0 3 536.585 4.688 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1 ZINC000026979968 561831265 /nfs/dbraw/zinc/83/12/65/561831265.db2.gz IMXUOEYOUNQNNP-RUZDIDTESA-N 0 3 536.585 4.688 1 5 KJBFHN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1 ZINC000026979976 561831256 /nfs/dbraw/zinc/83/12/56/561831256.db2.gz IMXUOEYOUNQNNP-VWLOTQADSA-N 0 3 536.585 4.688 1 5 KJBFHN CCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563048 561871192 /nfs/dbraw/zinc/87/11/92/561871192.db2.gz HVJHLWDXQXIFIC-GTPRLXIXSA-N 0 3 604.704 4.946 1 5 KJBFHN CCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563050 561871156 /nfs/dbraw/zinc/87/11/56/561871156.db2.gz HVJHLWDXQXIFIC-OOVLPZSHSA-N 0 3 604.704 4.946 1 5 KJBFHN COc1ccc([C@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736844 561882045 /nfs/dbraw/zinc/88/20/45/561882045.db2.gz SPCTVFIJGVRIBZ-JWQCQUIFSA-N 0 3 539.585 4.710 1 5 KJBFHN COc1ccc([C@@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736851 561882064 /nfs/dbraw/zinc/88/20/64/561882064.db2.gz SPCTVFIJGVRIBZ-DQEYMECFSA-N 0 3 539.585 4.710 1 5 KJBFHN COc1ccc([C@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027736857 561882005 /nfs/dbraw/zinc/88/20/05/561882005.db2.gz SPCTVFIJGVRIBZ-LOSJGSFVSA-N 0 3 539.585 4.710 1 5 KJBFHN CCN(CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)Cc1ccccc1 ZINC000028520868 561929057 /nfs/dbraw/zinc/92/90/57/561929057.db2.gz UNFVIIRKPCNDNB-UHFFFAOYSA-N 0 3 511.578 4.971 1 5 KJBFHN O=C([O-])[C@@H](CC1CCC1)[N@H+]1C[C@H](CN2CCC(c3cnc4ccc([N+](=O)[O-])cn43)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028521499 561929332 /nfs/dbraw/zinc/92/93/32/561929332.db2.gz QMFXDZUGEYPXTL-HUROMRQRSA-N 0 3 549.647 4.920 1 5 KJBFHN O=C([O-])[C@@H](CC1CCC1)[N@@H+]1C[C@H](CN2CCC(c3cnc4ccc([N+](=O)[O-])cn43)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028521499 561929330 /nfs/dbraw/zinc/92/93/30/561929330.db2.gz QMFXDZUGEYPXTL-HUROMRQRSA-N 0 3 549.647 4.920 1 5 KJBFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000028636660 561941427 /nfs/dbraw/zinc/94/14/27/561941427.db2.gz JQZFAWBWTJIYCS-HHHXNRCGSA-N 0 3 551.651 4.638 1 5 KJBFHN CN1CCN([C@@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028646234 561944920 /nfs/dbraw/zinc/94/49/20/561944920.db2.gz MYLVMERZWZYLLM-HKBQPEDESA-N 0 3 515.702 4.677 1 5 KJBFHN CN1CCN([C@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028646237 561944895 /nfs/dbraw/zinc/94/48/95/561944895.db2.gz MYLVMERZWZYLLM-WJOKGBTCSA-N 0 3 515.702 4.677 1 5 KJBFHN O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000028714035 561954400 /nfs/dbraw/zinc/95/44/00/561954400.db2.gz ZKYTVYVWGGGGKJ-UHFFFAOYSA-N 0 3 545.471 4.690 1 5 KJBFHN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1 ZINC000029135789 562004521 /nfs/dbraw/zinc/00/45/21/562004521.db2.gz XIAPVNDAOMFCDE-UHFFFAOYSA-N 0 3 618.742 4.967 1 5 KJBFHN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1 ZINC000029135791 562004481 /nfs/dbraw/zinc/00/44/81/562004481.db2.gz IOGHGRWQKSUBIK-UHFFFAOYSA-N 0 3 648.768 4.976 1 5 KJBFHN Cc1cccc(C)c1-n1c2nc3ccccc3n2c2nc(Nc3ccc(OCCN(C)C)cc3)ncc2c1=O ZINC000029135996 562004688 /nfs/dbraw/zinc/00/46/88/562004688.db2.gz MRZJQHJHMLBKTE-UHFFFAOYSA-N 0 3 519.609 4.882 1 5 KJBFHN Cc1cccc2nc3cccc(C(=O)NCCN(C)CCN(C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029208967 562005549 /nfs/dbraw/zinc/00/55/49/562005549.db2.gz ADXMHZOFVYEIOA-UHFFFAOYSA-N 0 3 614.754 4.520 1 5 KJBFHN Cc1cccc2nc3cccc(C(=O)NCCN(C)CCCN(C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029212828 562006019 /nfs/dbraw/zinc/00/60/19/562006019.db2.gz QTPXBZWTQKSIIQ-UHFFFAOYSA-N 0 3 628.781 4.910 1 5 investigational KJBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000029345064 562016000 /nfs/dbraw/zinc/01/60/00/562016000.db2.gz DZEZXWSJRQPUTM-SYWZTQOGSA-N 0 3 590.677 4.556 1 5 KJBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000029345067 562015990 /nfs/dbraw/zinc/01/59/90/562015990.db2.gz DZEZXWSJRQPUTM-KRMIOCCOSA-N 0 3 590.677 4.556 1 5 KJBFHN COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CCN(Cc1ccccc1)C(C)C)c2=O)OCO4 ZINC000040977112 562087332 /nfs/dbraw/zinc/08/73/32/562087332.db2.gz DZLDJQBAQHBREM-UHFFFAOYSA-N 0 3 526.593 4.754 1 5 KJBFHN CC(=O)Nc1cc([C@H]2C([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587306 562650052 /nfs/dbraw/zinc/65/00/52/562650052.db2.gz FHMFQDNNWCBRRK-DCEDVJGZSA-N 0 3 525.403 4.884 1 5 KJBFHN COc1cc(/C=C/C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c([N+](=O)[O-])cc1OC ZINC000044417121 562657081 /nfs/dbraw/zinc/65/70/81/562657081.db2.gz HJSBLJRBBRYJDI-JXMROGBWSA-N 0 3 547.608 4.882 1 5 KJBFHN CN(C)CCN(C)c1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-] ZINC000045298473 562660382 /nfs/dbraw/zinc/66/03/82/562660382.db2.gz HIUVSWRXQLARSW-AWNIVKPZSA-N 0 3 518.549 4.638 1 5 KJBFHN COc1ccc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCN4C(=O)c5cccc6cccc(c65)C4=O)c3c(=O)c2c1 ZINC000049605637 562666148 /nfs/dbraw/zinc/66/61/48/562666148.db2.gz PGKOSMXGCUSGRX-UHFFFAOYSA-N 0 3 662.791 4.555 1 5 KJBFHN COc1cc2[nH]c3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCN4C(=O)c5cccc6cccc(c65)C4=O)c3c(=O)c2cc1OC ZINC000049614028 562666560 /nfs/dbraw/zinc/66/65/60/562666560.db2.gz SHGPCXFREAAALN-UHFFFAOYSA-N 0 3 692.817 4.563 1 5 KJBFHN COc1ccc(CN(C)C[C@H](O)COc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000049918002 562694335 /nfs/dbraw/zinc/69/43/35/562694335.db2.gz FDEQJOGPEDMRCK-QHCPKHFHSA-N 0 3 597.668 4.831 1 5 KJBFHN COc1ccc(CN(C)C[C@@H](O)COc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000049918003 562694317 /nfs/dbraw/zinc/69/43/17/562694317.db2.gz FDEQJOGPEDMRCK-HSZRJFAPSA-N 0 3 597.668 4.831 1 5 KJBFHN Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc54)CC3)n(N)c(=O)c2c1C ZINC000059854416 562702442 /nfs/dbraw/zinc/70/24/42/562702442.db2.gz IQKPITCNSNNYNB-UHFFFAOYSA-N 0 3 530.723 4.794 1 5 KJBFHN Cc1cc(NCCCN2CCOCC2)c2ccc3c(ccc4c(NCCCN5CCOCC5)cc(C)nc43)c2n1 ZINC000071295017 562717068 /nfs/dbraw/zinc/71/70/68/562717068.db2.gz OVHOJNFCENSWOL-UHFFFAOYSA-N 0 3 542.728 4.821 1 5 KJBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178419 562741682 /nfs/dbraw/zinc/74/16/82/562741682.db2.gz BDHIAJRXXMVUAK-UHFFFAOYSA-N 0 3 707.745 4.805 1 5 KJBFHN Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082182102 562742064 /nfs/dbraw/zinc/74/20/64/562742064.db2.gz KMASLSQIKWDMSV-UHFFFAOYSA-N 0 3 735.755 4.722 1 5 KJBFHN O=C([C@H]1CCCCN1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084669924 562748116 /nfs/dbraw/zinc/74/81/16/562748116.db2.gz DCRSULWZBOQRND-GDLZYMKVSA-N 0 3 510.638 4.986 1 5 KJBFHN O=C([C@@H]1CCCCN1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084669925 562748133 /nfs/dbraw/zinc/74/81/33/562748133.db2.gz DCRSULWZBOQRND-LJAQVGFWSA-N 0 3 510.638 4.986 1 5 KJBFHN CCNCOc1cc(OC)c2c3c1ccc1cc4c(c(c13)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567579 560070372 /nfs/dbraw/zinc/07/03/72/560070372.db2.gz HRHJHPRRZPVCNC-JRPXNJEYSA-N 0 3 531.605 4.978 1 5 biogenic,in-vitro KJBFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])o3)C(=O)O[C@@]21C ZINC000095608860 562783750 /nfs/dbraw/zinc/78/37/50/562783750.db2.gz JOFSVIIIBARHRV-AIJATINNSA-N 0 3 762.898 4.651 1 5 KJBFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C ZINC000095615386 562787256 /nfs/dbraw/zinc/78/72/56/562787256.db2.gz PBKLCFHKRDHRMJ-JBSIADLXSA-N 0 3 746.899 4.544 1 5 KJBFHN CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc32)C1=O ZINC000096285520 562795813 /nfs/dbraw/zinc/79/58/13/562795813.db2.gz MPBAYUHXOUYQBZ-SIBVEZHUSA-N 0 3 660.525 4.805 1 5 KJBFHN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C ZINC000096928303 562802837 /nfs/dbraw/zinc/80/28/37/562802837.db2.gz IIVNGIXEDCYEJP-VQHVLOKHSA-N 0 3 554.003 4.930 1 5 KJBFHN CCN(CC)CCNc1ccc(CC(=O)N2C(=O)c3ccccc3C2=O)c2sc3ccccc3c(=O)c12 ZINC000100892304 562808441 /nfs/dbraw/zinc/80/84/41/562808441.db2.gz WDFDJYHAQAUQRD-UHFFFAOYSA-N 0 3 513.619 4.534 1 5 KJBFHN CCN(CC)CCNc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c2sc3ccccc3c(=O)c12 ZINC000100894029 562808503 /nfs/dbraw/zinc/80/85/03/562808503.db2.gz HCNCODJMELKDGB-UHFFFAOYSA-N 0 3 521.664 4.513 1 5 KJBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)c2sc3ccccc3c(=O)c12 ZINC000100894281 562808490 /nfs/dbraw/zinc/80/84/90/562808490.db2.gz SQTBIGSETRUWMG-UHFFFAOYSA-N 0 3 525.696 4.656 1 5 KJBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(C)cc2)c2sc3ccccc3c(=O)c12 ZINC000100895169 562808488 /nfs/dbraw/zinc/80/84/88/562808488.db2.gz NOZVNHYZNBQXOH-UHFFFAOYSA-N 0 3 509.697 4.955 1 5 KJBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2F)c2sc3ccccc3c(=O)c12 ZINC000101296422 562810272 /nfs/dbraw/zinc/81/02/72/562810272.db2.gz XOOKPQVHYMQQLW-UHFFFAOYSA-N 0 3 513.660 4.786 1 5 KJBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(F)cc2)c2sc3ccccc3c(=O)c12 ZINC000101297650 562810264 /nfs/dbraw/zinc/81/02/64/562810264.db2.gz XDHGEHJUMSNSAV-UHFFFAOYSA-N 0 3 513.660 4.786 1 5 KJBFHN CCN(CC)CCNc1ccc(CN(C)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c12 ZINC000101507262 562811074 /nfs/dbraw/zinc/81/10/74/562811074.db2.gz JNSJWQOIMXINNO-UHFFFAOYSA-N 0 3 509.697 4.989 1 5 KJBFHN Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN(C)CCCN1C(=O)c4cccc5cccc(c54)C1=O)nnn32 ZINC000101729345 562812059 /nfs/dbraw/zinc/81/20/59/562812059.db2.gz JVUZKRFOMAISMS-UHFFFAOYSA-N 0 3 558.642 4.715 1 5 KJBFHN CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2)c2sc3ccc(OC)cc3c(=O)c12 ZINC000102210137 562812934 /nfs/dbraw/zinc/81/29/34/562812934.db2.gz GDWYXPAXEGGBQE-UHFFFAOYSA-N 0 3 525.696 4.656 1 5 KJBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000114097905 562827520 /nfs/dbraw/zinc/82/75/20/562827520.db2.gz FFPFFKYJNTXREG-OAQYLSRUSA-N 0 3 502.011 4.916 1 5 KJBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000114098652 562827528 /nfs/dbraw/zinc/82/75/28/562827528.db2.gz LIVGZCDNFJHPIQ-OAQYLSRUSA-N 0 3 502.011 4.916 1 5 KJBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000114100482 562827726 /nfs/dbraw/zinc/82/77/26/562827726.db2.gz JKWGQIRGVLXYAI-OAQYLSRUSA-N 0 3 502.011 4.916 1 5 KJBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000114100605 562827720 /nfs/dbraw/zinc/82/77/20/562827720.db2.gz YKBJQNDQLCUWIZ-KRWDZBQOSA-N 0 3 534.997 4.728 1 5 KJBFHN CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000114100607 562827694 /nfs/dbraw/zinc/82/76/94/562827694.db2.gz YKBJQNDQLCUWIZ-QGZVFWFLSA-N 0 3 534.997 4.728 1 5 KJBFHN CN(C)C/C=C/C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322646 562856839 /nfs/dbraw/zinc/85/68/39/562856839.db2.gz DQFQFNHOUQAXFI-QPJJXVBHSA-N 0 3 542.562 4.540 1 5 KJBFHN Cc1cccc(C)c1-c1cc([N+](=O)[O-])c2nc(=Nc3ccc(OCCN4CCCC4)cc3)[nH][n+]([O-])c2c1 ZINC000203014943 562873943 /nfs/dbraw/zinc/87/39/43/562873943.db2.gz MWONAENUPOVDBL-UHFFFAOYSA-N 0 3 501.567 4.888 1 5 KJBFHN CNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299830523 562885284 /nfs/dbraw/zinc/88/52/84/562885284.db2.gz WLTLLVOTNVIHCS-UHFFFAOYSA-N 0 3 563.772 4.523 1 5 KJBFHN COc1cccc2c(=O)c3c(N(Cc4ccccn4)Cc4ccccn4)ccc(C(=O)NCCCN(C)C)c3[nH]c12 ZINC000299870680 562895541 /nfs/dbraw/zinc/89/55/41/562895541.db2.gz WRSWAUWCIYRVNY-UHFFFAOYSA-N 0 3 550.663 4.781 1 5 KJBFHN Cn1c2ccccc2c(=Nc2ccc(NC(=O)Nc3ccc(NC(=N)NC(=N)N)cc3)cc2)c2ccc(N)cc21 ZINC000377472662 562895869 /nfs/dbraw/zinc/89/58/69/562895869.db2.gz ZWPBYFHRMSRSLN-UHFFFAOYSA-N 0 3 532.612 4.620 1 5 KJBFHN NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146241 562065092 /nfs/dbraw/zinc/06/50/92/562065092.db2.gz JFHJWHVLFRZLJZ-AREMUKBSSA-N 0 3 550.059 4.600 3 5 KJBFHN NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146242 562065083 /nfs/dbraw/zinc/06/50/83/562065083.db2.gz JFHJWHVLFRZLJZ-SANMLTNESA-N 0 3 550.059 4.600 3 5 KJBFHN NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146253 562065080 /nfs/dbraw/zinc/06/50/80/562065080.db2.gz FYNGIPGSMKZXRI-RUZDIDTESA-N 0 3 580.483 4.780 3 5 KJBFHN NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146254 562065104 /nfs/dbraw/zinc/06/51/04/562065104.db2.gz FYNGIPGSMKZXRI-VWLOTQADSA-N 0 3 580.483 4.780 3 5 KJBFHN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146261 562065094 /nfs/dbraw/zinc/06/50/94/562065094.db2.gz DARSCGCAYSNKBD-AREMUKBSSA-N 0 3 594.510 4.709 3 5 KJBFHN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000038146262 562065069 /nfs/dbraw/zinc/06/50/69/562065069.db2.gz DARSCGCAYSNKBD-SANMLTNESA-N 0 3 594.510 4.709 3 5 KJBFHN