smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@H+]12 ZINC000001304453 551638484 /nfs/dbraw/zinc/63/84/84/551638484.db2.gz JNIHNHHTMVBUCU-LAJGZZDBSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@@H+]12 ZINC000001304453 551638483 /nfs/dbraw/zinc/63/84/83/551638483.db2.gz JNIHNHHTMVBUCU-LAJGZZDBSA-N 1 2 564.554 4.236 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000001310914 551639570 /nfs/dbraw/zinc/63/95/70/551639570.db2.gz DQHRRIALCJSXKU-LIONHTAISA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000001310914 551639566 /nfs/dbraw/zinc/63/95/66/551639566.db2.gz DQHRRIALCJSXKU-LIONHTAISA-N 1 2 544.951 4.411 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000001311061 551639603 /nfs/dbraw/zinc/63/96/03/551639603.db2.gz NHIBTDIOQHRSIK-LIONHTAISA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000001311061 551639601 /nfs/dbraw/zinc/63/96/01/551639601.db2.gz NHIBTDIOQHRSIK-LIONHTAISA-N 1 2 528.952 4.398 50 5 KIBALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000001312853 551639969 /nfs/dbraw/zinc/63/99/69/551639969.db2.gz QXBJMINUKGUESN-ZYQDXHPFSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000001312853 551639968 /nfs/dbraw/zinc/63/99/68/551639968.db2.gz QXBJMINUKGUESN-ZYQDXHPFSA-N 1 2 544.951 4.411 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000001314741 551640476 /nfs/dbraw/zinc/64/04/76/551640476.db2.gz FPGFSNILVCQDKB-KIHHCIJBSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000001314741 551640473 /nfs/dbraw/zinc/64/04/73/551640473.db2.gz FPGFSNILVCQDKB-KIHHCIJBSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000001315263 551640451 /nfs/dbraw/zinc/64/04/51/551640451.db2.gz RJXNBZRXDNKBQO-KIHHCIJBSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000001315263 551640448 /nfs/dbraw/zinc/64/04/48/551640448.db2.gz RJXNBZRXDNKBQO-KIHHCIJBSA-N 1 2 514.925 4.402 50 5 KIBALO COc1ccccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000001316371 551640707 /nfs/dbraw/zinc/64/07/07/551640707.db2.gz RNFZWLJSTLRXID-ZYQDXHPFSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000001316371 551640705 /nfs/dbraw/zinc/64/07/05/551640705.db2.gz RNFZWLJSTLRXID-ZYQDXHPFSA-N 1 2 544.951 4.411 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000001316709 551640684 /nfs/dbraw/zinc/64/06/84/551640684.db2.gz WBRWTURFOHAIIR-LIONHTAISA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000001316709 551640682 /nfs/dbraw/zinc/64/06/82/551640682.db2.gz WBRWTURFOHAIIR-LIONHTAISA-N 1 2 528.952 4.398 50 5 KIBALO O=[N+]([O-])c1ccc(CSc2nc3ccc(Nc4nc(N5CCOCC5)[nH+]c(N5CCOCC5)n4)cc3s2)cc1 ZINC000002185542 551786556 /nfs/dbraw/zinc/78/65/56/551786556.db2.gz CVFTWHPWXVWIPM-UHFFFAOYSA-N 1 2 566.669 4.099 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000002334522 552096880 /nfs/dbraw/zinc/09/68/80/552096880.db2.gz NGFOLCMPKJGNRL-TXMPGWIESA-N 1 2 522.561 4.226 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000002334522 552096879 /nfs/dbraw/zinc/09/68/79/552096879.db2.gz NGFOLCMPKJGNRL-TXMPGWIESA-N 1 2 522.561 4.226 50 5 KIBALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000003650035 552401565 /nfs/dbraw/zinc/40/15/65/552401565.db2.gz MDHONNPXTNSTTO-UHFFFAOYSA-N 1 2 503.950 4.474 50 5 KIBALO COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000005357816 552499764 /nfs/dbraw/zinc/49/97/64/552499764.db2.gz XRTQJWNBLILLKT-JJIBRWJFSA-N 1 2 515.526 4.037 50 5 KIBALO COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000008921496 553189693 /nfs/dbraw/zinc/18/96/93/553189693.db2.gz DQTSJRSLUALTMY-QJOMJCCJSA-N 1 2 515.526 4.037 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000009356679 553246681 /nfs/dbraw/zinc/24/66/81/553246681.db2.gz FPGFSNILVCQDKB-LWSSLDFYSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000009356679 553246678 /nfs/dbraw/zinc/24/66/78/553246678.db2.gz FPGFSNILVCQDKB-LWSSLDFYSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000009358255 553247577 /nfs/dbraw/zinc/24/75/77/553247577.db2.gz RJXNBZRXDNKBQO-LWSSLDFYSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000009358255 553247574 /nfs/dbraw/zinc/24/75/74/553247574.db2.gz RJXNBZRXDNKBQO-LWSSLDFYSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015996884 553549556 /nfs/dbraw/zinc/54/95/56/553549556.db2.gz RJXNBZRXDNKBQO-KEZOAJOQSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015996884 553549554 /nfs/dbraw/zinc/54/95/54/553549554.db2.gz RJXNBZRXDNKBQO-KEZOAJOQSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015997123 553549566 /nfs/dbraw/zinc/54/95/66/553549566.db2.gz FPGFSNILVCQDKB-KEZOAJOQSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015997123 553549564 /nfs/dbraw/zinc/54/95/64/553549564.db2.gz FPGFSNILVCQDKB-KEZOAJOQSA-N 1 2 514.925 4.402 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000016012234 553550746 /nfs/dbraw/zinc/55/07/46/553550746.db2.gz NGFOLCMPKJGNRL-FKPFRUIKSA-N 1 2 522.561 4.226 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000016012234 553550744 /nfs/dbraw/zinc/55/07/44/553550744.db2.gz NGFOLCMPKJGNRL-FKPFRUIKSA-N 1 2 522.561 4.226 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000016012236 553550762 /nfs/dbraw/zinc/55/07/62/553550762.db2.gz NGFOLCMPKJGNRL-LZJHYZMMSA-N 1 2 522.561 4.226 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000016012236 553550760 /nfs/dbraw/zinc/55/07/60/553550760.db2.gz NGFOLCMPKJGNRL-LZJHYZMMSA-N 1 2 522.561 4.226 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016035251 553552009 /nfs/dbraw/zinc/55/20/09/553552009.db2.gz ZULPAKODZSFDPI-KEZOAJOQSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016035251 553552008 /nfs/dbraw/zinc/55/20/08/553552008.db2.gz ZULPAKODZSFDPI-KEZOAJOQSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019848797 553623917 /nfs/dbraw/zinc/62/39/17/553623917.db2.gz XSCSGHHEBMMMPW-UHFFFAOYSA-N 1 2 510.476 4.281 50 5 KIBALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc([N+](=O)[O-])cc4)n32)C1 ZINC000020357907 553642597 /nfs/dbraw/zinc/64/25/97/553642597.db2.gz HRRWJBNPNWEUFG-UHFFFAOYSA-N 1 2 504.597 4.283 50 5 KIBALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc([N+](=O)[O-])cc4)n32)C1 ZINC000020357907 553642595 /nfs/dbraw/zinc/64/25/95/553642595.db2.gz HRRWJBNPNWEUFG-UHFFFAOYSA-N 1 2 504.597 4.283 50 5 KIBALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1 ZINC000020618205 553681131 /nfs/dbraw/zinc/68/11/31/553681131.db2.gz HDUJIJXAZGKOIY-UHFFFAOYSA-N 1 2 500.603 4.016 50 5 KIBALO C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181998 553771387 /nfs/dbraw/zinc/77/13/87/553771387.db2.gz NUCQDKDVZIWTNN-UZUQRXQVSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023182002 553771332 /nfs/dbraw/zinc/77/13/32/553771332.db2.gz NUCQDKDVZIWTNN-GAJHUEQPSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023182005 553771382 /nfs/dbraw/zinc/77/13/82/553771382.db2.gz NUCQDKDVZIWTNN-HXOBKFHXSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023182010 553771374 /nfs/dbraw/zinc/77/13/74/553771374.db2.gz NUCQDKDVZIWTNN-SBUREZEXSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000023182076 553771320 /nfs/dbraw/zinc/77/13/20/553771320.db2.gz ZDHXSNGJHGAXFO-UZUQRXQVSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000023182080 553771316 /nfs/dbraw/zinc/77/13/16/553771316.db2.gz ZDHXSNGJHGAXFO-GAJHUEQPSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000023182084 553771304 /nfs/dbraw/zinc/77/13/04/553771304.db2.gz ZDHXSNGJHGAXFO-HXOBKFHXSA-N 1 2 504.609 4.026 50 5 KIBALO C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000023182088 553771365 /nfs/dbraw/zinc/77/13/65/553771365.db2.gz ZDHXSNGJHGAXFO-SBUREZEXSA-N 1 2 504.609 4.026 50 5 KIBALO CCOC(=O)c1c(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000025196771 553806075 /nfs/dbraw/zinc/80/60/75/553806075.db2.gz KYCFBUOZEWWQFN-UHFFFAOYSA-N 1 2 523.567 4.430 50 5 KIBALO CCOC(=O)c1c(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000025196771 553806072 /nfs/dbraw/zinc/80/60/72/553806072.db2.gz KYCFBUOZEWWQFN-UHFFFAOYSA-N 1 2 523.567 4.430 50 5 KIBALO CN(C)c1ccc(C(=O)c2ccccc2C(=O)N[C@H](c2[nH+]ccn2C)c2cccc(F)c2)cc1[N+](=O)[O-] ZINC000032752696 553874665 /nfs/dbraw/zinc/87/46/65/553874665.db2.gz ZUXVBBHMGOISBW-DEOSSOPVSA-N 1 2 501.518 4.284 50 5 KIBALO CN(C)c1ccc(C(=O)c2ccccc2C(=O)N[C@@H](c2[nH+]ccn2C)c2cccc(F)c2)cc1[N+](=O)[O-] ZINC000032752697 553874600 /nfs/dbraw/zinc/87/46/00/553874600.db2.gz ZUXVBBHMGOISBW-XMMPIXPASA-N 1 2 501.518 4.284 50 5 KIBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788516 554005902 /nfs/dbraw/zinc/00/59/02/554005902.db2.gz PZJBNTQDBFWPNE-AREMUKBSSA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788516 554005899 /nfs/dbraw/zinc/00/58/99/554005899.db2.gz PZJBNTQDBFWPNE-AREMUKBSSA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788519 554005918 /nfs/dbraw/zinc/00/59/18/554005918.db2.gz PZJBNTQDBFWPNE-SANMLTNESA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788519 554005916 /nfs/dbraw/zinc/00/59/16/554005916.db2.gz PZJBNTQDBFWPNE-SANMLTNESA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788523 554005828 /nfs/dbraw/zinc/00/58/28/554005828.db2.gz RJPSLJDRZNMERL-AREMUKBSSA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788523 554005826 /nfs/dbraw/zinc/00/58/26/554005826.db2.gz RJPSLJDRZNMERL-AREMUKBSSA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788526 554005723 /nfs/dbraw/zinc/00/57/23/554005723.db2.gz RJPSLJDRZNMERL-SANMLTNESA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788526 554005716 /nfs/dbraw/zinc/00/57/16/554005716.db2.gz RJPSLJDRZNMERL-SANMLTNESA-N 1 2 522.602 4.118 50 5 KIBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788855 554006416 /nfs/dbraw/zinc/00/64/16/554006416.db2.gz GUIJDKBYLHOBRS-RUZDIDTESA-N 1 2 523.590 4.119 50 5 KIBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788855 554006412 /nfs/dbraw/zinc/00/64/12/554006412.db2.gz GUIJDKBYLHOBRS-RUZDIDTESA-N 1 2 523.590 4.119 50 5 KIBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788858 554006212 /nfs/dbraw/zinc/00/62/12/554006212.db2.gz GUIJDKBYLHOBRS-VWLOTQADSA-N 1 2 523.590 4.119 50 5 KIBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788858 554006207 /nfs/dbraw/zinc/00/62/07/554006207.db2.gz GUIJDKBYLHOBRS-VWLOTQADSA-N 1 2 523.590 4.119 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034829872 554013119 /nfs/dbraw/zinc/01/31/19/554013119.db2.gz PFYMMPAQDXQOMJ-DWXRJYCRSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034829872 554013114 /nfs/dbraw/zinc/01/31/14/554013114.db2.gz PFYMMPAQDXQOMJ-DWXRJYCRSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034829873 554013275 /nfs/dbraw/zinc/01/32/75/554013275.db2.gz PFYMMPAQDXQOMJ-QYBDOPJKSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034829873 554013272 /nfs/dbraw/zinc/01/32/72/554013272.db2.gz PFYMMPAQDXQOMJ-QYBDOPJKSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034829874 554013154 /nfs/dbraw/zinc/01/31/54/554013154.db2.gz JHUDWIZQKDZMOT-DWXRJYCRSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034829874 554013147 /nfs/dbraw/zinc/01/31/47/554013147.db2.gz JHUDWIZQKDZMOT-DWXRJYCRSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034829875 554013245 /nfs/dbraw/zinc/01/32/45/554013245.db2.gz JHUDWIZQKDZMOT-QYBDOPJKSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034829875 554013242 /nfs/dbraw/zinc/01/32/42/554013242.db2.gz JHUDWIZQKDZMOT-QYBDOPJKSA-N 1 2 522.602 4.116 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035852009 554083891 /nfs/dbraw/zinc/08/38/91/554083891.db2.gz NGFOLCMPKJGNRL-UXBLOQAESA-N 1 2 522.561 4.226 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852009 554083884 /nfs/dbraw/zinc/08/38/84/554083884.db2.gz NGFOLCMPKJGNRL-UXBLOQAESA-N 1 2 522.561 4.226 50 5 KIBALO CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CC[N@@H+](CC)C3 ZINC000035868017 554085081 /nfs/dbraw/zinc/08/50/81/554085081.db2.gz QJTSPHKGHXITKI-UHFFFAOYSA-N 1 2 508.648 4.201 50 5 KIBALO CCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC2)n1)CC[N@H+](CC)C3 ZINC000035868017 554085078 /nfs/dbraw/zinc/08/50/78/554085078.db2.gz QJTSPHKGHXITKI-UHFFFAOYSA-N 1 2 508.648 4.201 50 5 KIBALO Cc1nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000035887909 554089070 /nfs/dbraw/zinc/08/90/70/554089070.db2.gz BJBJCOWCGZTTMS-UHFFFAOYSA-N 1 2 510.392 4.317 50 5 KIBALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000035891154 554090375 /nfs/dbraw/zinc/09/03/75/554090375.db2.gz FPOOKSXYCYTDJX-UHFFFAOYSA-N 1 2 516.023 4.395 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000043710823 554299119 /nfs/dbraw/zinc/29/91/19/554299119.db2.gz ZULPAKODZSFDPI-KIHHCIJBSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000043710823 554299116 /nfs/dbraw/zinc/29/91/16/554299116.db2.gz ZULPAKODZSFDPI-KIHHCIJBSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCCc2c3cc(OCc4ccccc4)ccc3oc(=O)c21 ZINC000059515012 554401711 /nfs/dbraw/zinc/40/17/11/554401711.db2.gz DJUMBUGAUUCYKT-UHFFFAOYSA-N 1 2 554.603 4.382 50 5 KIBALO O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000059608084 554410525 /nfs/dbraw/zinc/41/05/25/554410525.db2.gz RRRHPMKSQOIRRS-UHFFFAOYSA-N 1 2 528.638 4.338 50 5 KIBALO CCS(=O)(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000096293930 553747261 /nfs/dbraw/zinc/74/72/61/553747261.db2.gz PLVAQLVSRNAYPP-UHFFFAOYSA-N 1 2 519.627 4.352 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954534 553823824 /nfs/dbraw/zinc/82/38/24/553823824.db2.gz RPTKCNLFCBXWBF-ZGZOUGAKSA-N 1 2 528.952 4.263 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954534 553823822 /nfs/dbraw/zinc/82/38/22/553823822.db2.gz RPTKCNLFCBXWBF-ZGZOUGAKSA-N 1 2 528.952 4.263 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954536 553823815 /nfs/dbraw/zinc/82/38/15/553823815.db2.gz RPTKCNLFCBXWBF-SAYRZEODSA-N 1 2 528.952 4.263 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954536 553823813 /nfs/dbraw/zinc/82/38/13/553823813.db2.gz RPTKCNLFCBXWBF-SAYRZEODSA-N 1 2 528.952 4.263 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C1=O ZINC000100841657 554489496 /nfs/dbraw/zinc/48/94/96/554489496.db2.gz RSNFWRSXIRZHGG-IRLDBZIGSA-N 1 2 521.327 4.148 50 5 KIBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C1=O ZINC000100851231 554492724 /nfs/dbraw/zinc/49/27/24/554492724.db2.gz GPEIUVFPXJHHIO-IRLDBZIGSA-N 1 2 505.328 4.448 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000100883152 554507771 /nfs/dbraw/zinc/50/77/71/554507771.db2.gz DQHRRIALCJSXKU-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000100883152 554507767 /nfs/dbraw/zinc/50/77/67/554507767.db2.gz DQHRRIALCJSXKU-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@@H]2C1=O ZINC000101070636 554574976 /nfs/dbraw/zinc/57/49/76/554574976.db2.gz GPEIUVFPXJHHIO-UNMCSNQZSA-N 1 2 505.328 4.448 50 5 KIBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@H]2C1=O ZINC000101070639 554574988 /nfs/dbraw/zinc/57/49/88/554574988.db2.gz GPEIUVFPXJHHIO-RBBKRZOGSA-N 1 2 505.328 4.448 50 5 KIBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)[NH2+]N(c3ccccc3)[C@H]2C1=O ZINC000101070640 554575017 /nfs/dbraw/zinc/57/50/17/554575017.db2.gz GPEIUVFPXJHHIO-IFMALSPDSA-N 1 2 505.328 4.448 50 5 KIBALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000101099943 554586893 /nfs/dbraw/zinc/58/68/93/554586893.db2.gz QXBJMINUKGUESN-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000101099943 554586890 /nfs/dbraw/zinc/58/68/90/554586890.db2.gz QXBJMINUKGUESN-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000101099946 554586876 /nfs/dbraw/zinc/58/68/76/554586876.db2.gz QXBJMINUKGUESN-LIONHTAISA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000101099946 554586872 /nfs/dbraw/zinc/58/68/72/554586872.db2.gz QXBJMINUKGUESN-LIONHTAISA-N 1 2 544.951 4.411 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101129848 554648797 /nfs/dbraw/zinc/64/87/97/554648797.db2.gz NHIBTDIOQHRSIK-NDBXHCKUSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101129848 554648796 /nfs/dbraw/zinc/64/87/96/554648796.db2.gz NHIBTDIOQHRSIK-NDBXHCKUSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101133179 554650752 /nfs/dbraw/zinc/65/07/52/554650752.db2.gz WBRWTURFOHAIIR-NDBXHCKUSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101133179 554650748 /nfs/dbraw/zinc/65/07/48/554650748.db2.gz WBRWTURFOHAIIR-NDBXHCKUSA-N 1 2 528.952 4.398 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101165169 554660829 /nfs/dbraw/zinc/66/08/29/554660829.db2.gz JFFLXPGBKYMXLG-LIONHTAISA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101165169 554660827 /nfs/dbraw/zinc/66/08/27/554660827.db2.gz JFFLXPGBKYMXLG-LIONHTAISA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101165171 554660806 /nfs/dbraw/zinc/66/08/06/554660806.db2.gz JFFLXPGBKYMXLG-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101165171 554660804 /nfs/dbraw/zinc/66/08/04/554660804.db2.gz JFFLXPGBKYMXLG-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101165739 554661067 /nfs/dbraw/zinc/66/10/67/554661067.db2.gz RNFZWLJSTLRXID-NDBXHCKUSA-N 1 2 544.951 4.411 50 5 KIBALO 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KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@@H+]21 ZINC000103547045 555441393 /nfs/dbraw/zinc/44/13/93/555441393.db2.gz JNIHNHHTMVBUCU-HFLBTKGNSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@H+]21 ZINC000103547045 555441389 /nfs/dbraw/zinc/44/13/89/555441389.db2.gz JNIHNHHTMVBUCU-HFLBTKGNSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@@H+]21 ZINC000103547050 555441313 /nfs/dbraw/zinc/44/13/13/555441313.db2.gz JNIHNHHTMVBUCU-BPXGVECKSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@H+]21 ZINC000103547050 555441310 /nfs/dbraw/zinc/44/13/10/555441310.db2.gz JNIHNHHTMVBUCU-BPXGVECKSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@@H+]21 ZINC000103547055 555441283 /nfs/dbraw/zinc/44/12/83/555441283.db2.gz JNIHNHHTMVBUCU-HPQIJTKRSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@H+]21 ZINC000103547055 555441282 /nfs/dbraw/zinc/44/12/82/555441282.db2.gz JNIHNHHTMVBUCU-HPQIJTKRSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@@H+]21 ZINC000103547059 555441372 /nfs/dbraw/zinc/44/13/72/555441372.db2.gz JNIHNHHTMVBUCU-GCFVYEKYSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@H+]21 ZINC000103547059 555441370 /nfs/dbraw/zinc/44/13/70/555441370.db2.gz JNIHNHHTMVBUCU-GCFVYEKYSA-N 1 2 564.554 4.236 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000103549253 555442285 /nfs/dbraw/zinc/44/22/85/555442285.db2.gz WBRWTURFOHAIIR-NGSHPTGOSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000103549253 555442282 /nfs/dbraw/zinc/44/22/82/555442282.db2.gz WBRWTURFOHAIIR-NGSHPTGOSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103549258 555442351 /nfs/dbraw/zinc/44/23/51/555442351.db2.gz WBRWTURFOHAIIR-VPBXCIAMSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103549258 555442347 /nfs/dbraw/zinc/44/23/47/555442347.db2.gz WBRWTURFOHAIIR-VPBXCIAMSA-N 1 2 528.952 4.398 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104026450 571371497 /nfs/dbraw/zinc/37/14/97/571371497.db2.gz FPGFSNILVCQDKB-YCAMKHIRSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104026450 571371496 /nfs/dbraw/zinc/37/14/96/571371496.db2.gz FPGFSNILVCQDKB-YCAMKHIRSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104030458 571371457 /nfs/dbraw/zinc/37/14/57/571371457.db2.gz RJXNBZRXDNKBQO-YCAMKHIRSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104030458 571371456 /nfs/dbraw/zinc/37/14/56/571371456.db2.gz RJXNBZRXDNKBQO-YCAMKHIRSA-N 1 2 514.925 4.402 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000105059685 571390531 /nfs/dbraw/zinc/39/05/31/571390531.db2.gz PFYMMPAQDXQOMJ-WXTAPIANSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000105059685 571390530 /nfs/dbraw/zinc/39/05/30/571390530.db2.gz PFYMMPAQDXQOMJ-WXTAPIANSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000105059691 571390543 /nfs/dbraw/zinc/39/05/43/571390543.db2.gz JHUDWIZQKDZMOT-WXTAPIANSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000105059691 571390541 /nfs/dbraw/zinc/39/05/41/571390541.db2.gz JHUDWIZQKDZMOT-WXTAPIANSA-N 1 2 522.602 4.116 50 5 KIBALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000105060284 571390686 /nfs/dbraw/zinc/39/06/86/571390686.db2.gz UISXWPQYBCBOJK-DNOBIOAJSA-N 1 2 605.138 4.187 50 5 KIBALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000105060284 571390684 /nfs/dbraw/zinc/39/06/84/571390684.db2.gz UISXWPQYBCBOJK-DNOBIOAJSA-N 1 2 605.138 4.187 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000105061155 571391081 /nfs/dbraw/zinc/39/10/81/571391081.db2.gz IBAFJILQFNXYEX-WGDIFIGCSA-N 1 2 593.102 4.318 50 5 KIBALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000105061155 571391079 /nfs/dbraw/zinc/39/10/79/571391079.db2.gz IBAFJILQFNXYEX-WGDIFIGCSA-N 1 2 593.102 4.318 50 5 KIBALO O=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000150483787 571514638 /nfs/dbraw/zinc/51/46/38/571514638.db2.gz KGUFEGHMWUMROC-HHHXNRCGSA-N 1 2 632.720 4.102 50 5 KIBALO O=C(COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000150483790 571514652 /nfs/dbraw/zinc/51/46/52/571514652.db2.gz KGUFEGHMWUMROC-MHZLTWQESA-N 1 2 632.720 4.102 50 5 KIBALO COc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000169677806 571555276 /nfs/dbraw/zinc/55/52/76/571555276.db2.gz UISXWPQYBCBOJK-XRHLQHRESA-N 1 2 605.138 4.187 50 5 KIBALO COc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000169677806 571555273 /nfs/dbraw/zinc/55/52/73/571555273.db2.gz UISXWPQYBCBOJK-XRHLQHRESA-N 1 2 605.138 4.187 50 5 KIBALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000225634757 571986241 /nfs/dbraw/zinc/98/62/41/571986241.db2.gz YSHCGSODMYOYND-NDEPHWFRSA-N 1 2 513.598 4.412 50 5 KIBALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000225634781 571986365 /nfs/dbraw/zinc/98/63/65/571986365.db2.gz YSHCGSODMYOYND-MUUNZHRXSA-N 1 2 513.598 4.412 50 5 KIBALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000225781162 572066818 /nfs/dbraw/zinc/06/68/18/572066818.db2.gz JUDVCLKCAZLKQL-MHZLTWQESA-N 1 2 517.561 4.242 50 5 KIBALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000225781183 572067112 /nfs/dbraw/zinc/06/71/12/572067112.db2.gz JUDVCLKCAZLKQL-HHHXNRCGSA-N 1 2 517.561 4.242 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000229608694 572155893 /nfs/dbraw/zinc/15/58/93/572155893.db2.gz QILMXKJVQQGJMN-DIMQNKOASA-N 1 2 528.952 4.263 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000229608694 572155887 /nfs/dbraw/zinc/15/58/87/572155887.db2.gz QILMXKJVQQGJMN-DIMQNKOASA-N 1 2 528.952 4.263 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000229835749 572160737 /nfs/dbraw/zinc/16/07/37/572160737.db2.gz ZULPAKODZSFDPI-LWSSLDFYSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000229835749 572160732 /nfs/dbraw/zinc/16/07/32/572160732.db2.gz ZULPAKODZSFDPI-LWSSLDFYSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@@H+]21 ZINC000230098486 572183517 /nfs/dbraw/zinc/18/35/17/572183517.db2.gz JNIHNHHTMVBUCU-LJWNLINESA-N 1 2 564.554 4.236 50 5 KIBALO O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]2C=C(Cc3ccc([N+](=O)[O-])cc3)C=C[N@H+]21 ZINC000230098486 572183513 /nfs/dbraw/zinc/18/35/13/572183513.db2.gz JNIHNHHTMVBUCU-LJWNLINESA-N 1 2 564.554 4.236 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000230109860 572183909 /nfs/dbraw/zinc/18/39/09/572183909.db2.gz ZULPAKODZSFDPI-YCAMKHIRSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000230109860 572183907 /nfs/dbraw/zinc/18/39/07/572183907.db2.gz ZULPAKODZSFDPI-YCAMKHIRSA-N 1 2 514.925 4.402 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000245327825 572234399 /nfs/dbraw/zinc/23/43/99/572234399.db2.gz RPTKCNLFCBXWBF-LXEATBNUSA-N 1 2 528.952 4.263 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000245327828 572234393 /nfs/dbraw/zinc/23/43/93/572234393.db2.gz RPTKCNLFCBXWBF-QJGCUMMJSA-N 1 2 528.952 4.263 50 5 KIBALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245343207 572237733 /nfs/dbraw/zinc/23/77/33/572237733.db2.gz IBAFJILQFNXYEX-MRDQGFSESA-N 1 2 593.102 4.318 50 5 KIBALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000245343207 572237729 /nfs/dbraw/zinc/23/77/29/572237729.db2.gz IBAFJILQFNXYEX-MRDQGFSESA-N 1 2 593.102 4.318 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000247335268 572241539 /nfs/dbraw/zinc/24/15/39/572241539.db2.gz QILMXKJVQQGJMN-GOUQPXDXSA-N 1 2 528.952 4.263 50 5 KIBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000247335268 572241537 /nfs/dbraw/zinc/24/15/37/572241537.db2.gz QILMXKJVQQGJMN-GOUQPXDXSA-N 1 2 528.952 4.263 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247881203 572248097 /nfs/dbraw/zinc/24/80/97/572248097.db2.gz JFFLXPGBKYMXLG-NGSHPTGOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247881203 572248094 /nfs/dbraw/zinc/24/80/94/572248094.db2.gz JFFLXPGBKYMXLG-NGSHPTGOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247881210 572247808 /nfs/dbraw/zinc/24/78/08/572247808.db2.gz JFFLXPGBKYMXLG-VPBXCIAMSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247881210 572247806 /nfs/dbraw/zinc/24/78/06/572247806.db2.gz JFFLXPGBKYMXLG-VPBXCIAMSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248120371 572254004 /nfs/dbraw/zinc/25/40/04/572254004.db2.gz DQHRRIALCJSXKU-FQUZAXHOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248120371 572254002 /nfs/dbraw/zinc/25/40/02/572254002.db2.gz DQHRRIALCJSXKU-FQUZAXHOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248120375 572254096 /nfs/dbraw/zinc/25/40/96/572254096.db2.gz DQHRRIALCJSXKU-ZYQDXHPFSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248120375 572254095 /nfs/dbraw/zinc/25/40/95/572254095.db2.gz DQHRRIALCJSXKU-ZYQDXHPFSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000248143081 572255410 /nfs/dbraw/zinc/25/54/10/572255410.db2.gz QXBJMINUKGUESN-FQUZAXHOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000248143081 572255409 /nfs/dbraw/zinc/25/54/09/572255409.db2.gz QXBJMINUKGUESN-FQUZAXHOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248144002 572255385 /nfs/dbraw/zinc/25/53/85/572255385.db2.gz RNFZWLJSTLRXID-FQUZAXHOSA-N 1 2 544.951 4.411 50 5 KIBALO COc1ccccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248144002 572255384 /nfs/dbraw/zinc/25/53/84/572255384.db2.gz RNFZWLJSTLRXID-FQUZAXHOSA-N 1 2 544.951 4.411 50 5 KIBALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000253388971 572283218 /nfs/dbraw/zinc/28/32/18/572283218.db2.gz JHUDWIZQKDZMOT-HFJWLAOPSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000253388971 572283216 /nfs/dbraw/zinc/28/32/16/572283216.db2.gz JHUDWIZQKDZMOT-HFJWLAOPSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000253388987 572283151 /nfs/dbraw/zinc/28/31/51/572283151.db2.gz PFYMMPAQDXQOMJ-HFJWLAOPSA-N 1 2 522.602 4.116 50 5 KIBALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000253388987 572283150 /nfs/dbraw/zinc/28/31/50/572283150.db2.gz PFYMMPAQDXQOMJ-HFJWLAOPSA-N 1 2 522.602 4.116 50 5 KIBALO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000253487650 572290776 /nfs/dbraw/zinc/29/07/76/572290776.db2.gz NGFOLCMPKJGNRL-CDBRBCFXSA-N 1 2 522.561 4.226 50 5 KIBALO