smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C=C2C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000002397147 132253734 /nfs/dbraw/zinc/25/37/34/132253734.db2.gz JDUMASRULRUNTO-LICLKQGHSA-N 0 1 443.450 5.352 50 10 IKCAMN CC(C)c1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1cc(Br)ccc1S2 ZINC000022789105 519840706 /nfs/dbraw/zinc/84/07/06/519840706.db2.gz HWDSCUATKOWAFA-HXUWFJFHSA-N 0 1 431.443 5.568 50 10 IKCAMN COc1ccc(-c2coc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3c3cccnc3)c2=O)cc1 ZINC000020763293 523156792 /nfs/dbraw/zinc/15/67/92/523156792.db2.gz JTNLVTMXXQGKRE-DEOSSOPVSA-N 0 1 442.515 5.296 50 10 biogenic IKCAMN COc1ccc(-c2coc3c(ccc([O-])c3C[N@H+]3CCCC[C@H]3c3cccnc3)c2=O)cc1 ZINC000020763293 523156798 /nfs/dbraw/zinc/15/67/98/523156798.db2.gz JTNLVTMXXQGKRE-DEOSSOPVSA-N 0 1 442.515 5.296 50 10 biogenic IKCAMN CN(C)c1ccc([C@@H](N2CCCCC2)P(=O)(N2CCCCC2)N2CCCCC2)cc1 ZINC000004187816 555974775 /nfs/dbraw/zinc/97/47/75/555974775.db2.gz WSXIGQHISJGPMG-DEOSSOPVSA-N 0 1 432.593 5.402 50 10 IKCAMN Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1 ZINC000008914477 556232139 /nfs/dbraw/zinc/23/21/39/556232139.db2.gz FZBALDFZNFGWAE-UHFFFAOYSA-N 0 1 447.494 5.709 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc(OCc2c(Cl)cccc2Cl)c1 ZINC000013940694 556337936 /nfs/dbraw/zinc/33/79/36/556337936.db2.gz MDATXUDGEVVEJN-AQTBWJFISA-N 0 1 439.298 5.034 50 10 IKCAMN Cc1cc(C(=O)CSc2nc3ccc(C)cc3[nH]2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000013523409 556512421 /nfs/dbraw/zinc/51/24/21/556512421.db2.gz LGOWSXNWBLXCBN-UHFFFAOYSA-N 0 1 433.533 5.025 50 10 IKCAMN Cc1ccccc1[C@H]1c2ccccc2OC(c2ccccc2)=C1C=C1C(=O)NC(=O)NC1=O ZINC000017017149 556653415 /nfs/dbraw/zinc/65/34/15/556653415.db2.gz MAYYSCSVTBKIDJ-QHCPKHFHSA-N 0 1 436.467 5.063 50 10 IKCAMN Cc1oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182610 556722364 /nfs/dbraw/zinc/72/23/64/556722364.db2.gz KOVODEPKOKLRNT-AWEZNQCLSA-N 0 1 426.944 5.893 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182610 556722365 /nfs/dbraw/zinc/72/23/65/556722365.db2.gz KOVODEPKOKLRNT-AWEZNQCLSA-N 0 1 426.944 5.893 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182610 556722367 /nfs/dbraw/zinc/72/23/67/556722367.db2.gz KOVODEPKOKLRNT-AWEZNQCLSA-N 0 1 426.944 5.893 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182559 556722626 /nfs/dbraw/zinc/72/26/26/556722626.db2.gz DUQJXYCJYIKCIP-AWEZNQCLSA-N 0 1 426.944 6.035 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182559 556722629 /nfs/dbraw/zinc/72/26/29/556722629.db2.gz DUQJXYCJYIKCIP-AWEZNQCLSA-N 0 1 426.944 6.035 50 10 IKCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000001302581 556770493 /nfs/dbraw/zinc/77/04/93/556770493.db2.gz ICEQMRLARYPMNR-PXLXIMEGSA-N 0 1 437.524 5.361 50 10 IKCAMN CCn1c2ccccc2c2ccc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)cc21 ZINC000020096346 556979767 /nfs/dbraw/zinc/97/97/67/556979767.db2.gz AEMQDGCYKTXCOK-UHFFFAOYSA-N 0 1 434.952 6.075 50 10 IKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000020329108 557007879 /nfs/dbraw/zinc/00/78/79/557007879.db2.gz PSQOCDMLJRKTTP-SFHVURJKSA-N 0 1 425.956 5.816 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000033332810 557117865 /nfs/dbraw/zinc/11/78/65/557117865.db2.gz DBHQRLUKJNFCPL-MOSHPQCFSA-N 0 1 435.936 5.419 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000033333070 557117962 /nfs/dbraw/zinc/11/79/62/557117962.db2.gz GIIFPYPOEZBSON-BKUYFWCQSA-N 0 1 433.508 5.213 50 10 IKCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000101114211 557256674 /nfs/dbraw/zinc/25/66/74/557256674.db2.gz NXVMSMNOTHUIBK-MHWRWJLKSA-N 0 1 444.347 5.539 50 10 IKCAMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000101148485 557262277 /nfs/dbraw/zinc/26/22/77/557262277.db2.gz ZXCCYUPNRNADGV-MDWZMJQESA-N 0 1 425.659 5.274 50 10 IKCAMN CC(C)CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000101998974 557311421 /nfs/dbraw/zinc/31/14/21/557311421.db2.gz HBGAEZNOEGBBJK-MHZLTWQESA-N 0 1 445.607 6.591 50 10 IKCAMN CCOc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)cc1 ZINC000033333305 557333516 /nfs/dbraw/zinc/33/35/16/557333516.db2.gz OUZRCHDDDLSHHV-JCMHNJIXSA-N 0 1 435.524 5.128 50 10 IKCAMN Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1cc(Cl)ccc1[O-] ZINC000100148663 557335441 /nfs/dbraw/zinc/33/54/41/557335441.db2.gz OGAVFBWFZPSFGJ-YRNVUSSQSA-N 0 1 431.106 5.724 50 10 IKCAMN CCCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730237 557369550 /nfs/dbraw/zinc/36/95/50/557369550.db2.gz AOENXCFCECBJAP-PGRDOPGGSA-N 0 1 447.019 5.191 50 10 biogenic IKCAMN CCCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730237 557369553 /nfs/dbraw/zinc/36/95/53/557369553.db2.gz AOENXCFCECBJAP-PGRDOPGGSA-N 0 1 447.019 5.191 50 10 biogenic IKCAMN CCCCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccccc3)c1=O)CCCC2 ZINC000044827073 557537503 /nfs/dbraw/zinc/53/75/03/557537503.db2.gz JZMNIMODSJNYRH-XDJHFCHBSA-N 0 1 437.565 5.302 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[NH+]4CCC(C)CC4)c32)cc1Cl ZINC000008612144 562958982 /nfs/dbraw/zinc/95/89/82/562958982.db2.gz SBGIUSDIIXYEGS-UHFFFAOYSA-N 0 1 442.943 5.593 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[N@@H+]4CCC[C@H](C)C4)c32)cc1Cl ZINC000008612132 562959033 /nfs/dbraw/zinc/95/90/33/562959033.db2.gz ZHSGQVLTFASPHA-AWEZNQCLSA-N 0 1 442.943 5.593 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[N@H+]4CCC[C@H](C)C4)c32)cc1Cl ZINC000008612132 562959034 /nfs/dbraw/zinc/95/90/34/562959034.db2.gz ZHSGQVLTFASPHA-AWEZNQCLSA-N 0 1 442.943 5.593 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000008612206 562959067 /nfs/dbraw/zinc/95/90/67/562959067.db2.gz FBSPXSVZUCRMJH-UHFFFAOYSA-N 0 1 448.950 6.293 50 10 aggregator IKCAMN Cc1oc2ccc([O-])c(C[N@@H+](C)Cc3ccccc3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000008612206 562959068 /nfs/dbraw/zinc/95/90/68/562959068.db2.gz FBSPXSVZUCRMJH-UHFFFAOYSA-N 0 1 448.950 6.293 50 10 aggregator IKCAMN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)cc1 ZINC000019792870 563022970 /nfs/dbraw/zinc/02/29/70/563022970.db2.gz KHWDWMQAZPISJY-HNNXBMFYSA-N 0 1 447.453 5.993 50 10 IKCAMN Cc1nn(C)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000211090306 568708516 /nfs/dbraw/zinc/70/85/16/568708516.db2.gz CAROCMWTLOMZHN-BUVRLJJBSA-N 0 1 443.595 5.223 50 10 IKCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)c(C)c1 ZINC000032099451 568780666 /nfs/dbraw/zinc/78/06/66/568780666.db2.gz SIMACHJDYQGSOX-BOPFTXTBSA-N 0 1 427.287 5.332 50 10 IKCAMN Cc1ccc(C(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001514080 568839367 /nfs/dbraw/zinc/83/93/67/568839367.db2.gz BDAHWNSEKFGCHV-UHFFFAOYSA-N 0 1 444.350 5.098 50 10 IKCAMN C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3cc(-c4nc5ccccc5o4)c(=O)oc31)C2 ZINC000001799123 568908282 /nfs/dbraw/zinc/90/82/82/568908282.db2.gz ZQZBEZCZTRKITD-SOKVYYICSA-N 0 1 444.531 5.707 50 10 biogenic IKCAMN COc1ccc(-c2cc3ccc([O-])c(C[N@H+]4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1 ZINC000036584548 569119803 /nfs/dbraw/zinc/11/98/03/569119803.db2.gz IJXJLSYYFJGVIV-XMMPIXPASA-N 0 1 442.515 5.296 50 10 IKCAMN COc1ccccc1-c1coc2c(ccc([O-])c2C[N@@H+]2CCCC[C@@H]2c2cccnc2)c1=O ZINC000036585267 569119938 /nfs/dbraw/zinc/11/99/38/569119938.db2.gz FFMSSMKSIPJQKG-HSZRJFAPSA-N 0 1 442.515 5.296 50 10 IKCAMN COc1ccccc1-c1coc2c(ccc([O-])c2C[N@H+]2CCCC[C@@H]2c2cccnc2)c1=O ZINC000036585267 569119939 /nfs/dbraw/zinc/11/99/39/569119939.db2.gz FFMSSMKSIPJQKG-HSZRJFAPSA-N 0 1 442.515 5.296 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@@H+]2CCCC[C@@H]2CC)c1[O-] ZINC000002201171 569192531 /nfs/dbraw/zinc/19/25/31/569192531.db2.gz VCRHLVZKHTUHEI-KRWDZBQOSA-N 0 1 448.588 6.102 50 10 IKCAMN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)cc1 ZINC000011868501 569303143 /nfs/dbraw/zinc/30/31/43/569303143.db2.gz OBIADAXJYVPFDF-CQSZACIVSA-N 0 1 447.453 5.567 50 10 IKCAMN C[C@H](c1ccccc1)N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000002442277 569304288 /nfs/dbraw/zinc/30/42/88/569304288.db2.gz WNFKCNDBNWAEIQ-GXDFBKAQSA-N 0 1 449.510 5.117 50 10 IKCAMN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N([C@H](C)c3ccccc3)C2=O)o1 ZINC000020238469 569357476 /nfs/dbraw/zinc/35/74/76/569357476.db2.gz SDSPCQIJGZJSFK-CTFRJJSNSA-N 0 1 445.431 5.227 50 10 IKCAMN CC(C)n1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCC2)cn1 ZINC000095473148 569372296 /nfs/dbraw/zinc/37/22/96/569372296.db2.gz AMBCLWQNZXUZIU-UHFFFAOYSA-N 0 1 433.468 5.007 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccc(Cl)cc1Cl ZINC000095474102 569372457 /nfs/dbraw/zinc/37/24/57/569372457.db2.gz ZAORGYSPHBACLN-UHFFFAOYSA-N 0 1 444.274 6.002 50 10 IKCAMN O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc(F)c(F)c3)c12 ZINC000095475959 569372904 /nfs/dbraw/zinc/37/29/04/569372904.db2.gz BINIDUULERWDJR-UHFFFAOYSA-N 0 1 437.402 5.508 50 10 IKCAMN Cn1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cn1 ZINC000095477124 569373193 /nfs/dbraw/zinc/37/31/93/569373193.db2.gz OTCLKRWGASKKPS-UHFFFAOYSA-N 0 1 447.495 5.133 50 10 IKCAMN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3cccnc3)c12 ZINC000095479510 569373843 /nfs/dbraw/zinc/37/38/43/569373843.db2.gz JXXPODPVNJHWQR-UHFFFAOYSA-N 0 1 430.464 5.405 50 10 IKCAMN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3cccc(O)c3)c12 ZINC000095480894 569374089 /nfs/dbraw/zinc/37/40/89/569374089.db2.gz QPOQRMNUFWIFIQ-UHFFFAOYSA-N 0 1 445.475 5.715 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@@H+]2[C@H](C)CCC[C@@H]2C)c1[O-] ZINC000002666247 569416480 /nfs/dbraw/zinc/41/64/80/569416480.db2.gz FIQZJFNKDJRREJ-IYBDPMFKSA-N 0 1 448.588 6.101 50 10 IKCAMN CSc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003338189 569446716 /nfs/dbraw/zinc/44/67/16/569446716.db2.gz QHYBRJKMBJXNSG-UHFFFAOYSA-N 0 1 445.382 5.100 50 10 IKCAMN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000008914925 569485537 /nfs/dbraw/zinc/48/55/37/569485537.db2.gz ROYAWXPOURYKLU-AWEZNQCLSA-N 0 1 447.453 5.425 50 10 IKCAMN CCn1cc(C=C2C(=O)NC(=S)N(c3cccc4ccccc43)C2=O)c2ccccc21 ZINC000001237466 132240654 /nfs/dbraw/zinc/24/06/54/132240654.db2.gz PQJDCSYJFPQWSC-XSFVSMFZSA-N 0 1 425.513 5.486 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000001251163 132240941 /nfs/dbraw/zinc/24/09/41/132240941.db2.gz DMECKYNXOWGIBZ-DEDYPNTBSA-N 0 1 433.508 5.213 50 10 IKCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002371170 132253092 /nfs/dbraw/zinc/25/30/92/132253092.db2.gz XNXMRAKPRJAOJP-XSFVSMFZSA-N 0 1 441.487 5.646 50 10 IKCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000002801215 132257305 /nfs/dbraw/zinc/25/73/05/132257305.db2.gz RFQLTEGSLXWXMI-RVDMUPIBSA-N 0 1 443.311 5.085 50 10 IKCAMN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4cc(C)ccc4C)C3=O)o2)cc1 ZINC000033334289 518295858 /nfs/dbraw/zinc/29/58/58/518295858.db2.gz MTWDYLBOSJEZJN-MOSHPQCFSA-N 0 1 444.512 5.438 50 10 IKCAMN COc1cc2c(cc1OC)C[N@H+](Cc1cc(-c3nc4ccccc4s3)ccc1[O-])CC2 ZINC000012328846 523033259 /nfs/dbraw/zinc/03/32/59/523033259.db2.gz ZAARZCNXLVXRNU-UHFFFAOYSA-N 0 1 432.545 5.244 50 10 IKCAMN COc1cc2c(cc1OC)C[N@@H+](Cc1cc(-c3nc4ccccc4s3)ccc1[O-])CC2 ZINC000012328846 523033267 /nfs/dbraw/zinc/03/32/67/523033267.db2.gz ZAARZCNXLVXRNU-UHFFFAOYSA-N 0 1 432.545 5.244 50 10 IKCAMN Cc1cc(=O)oc2c1ccc1c([O-])c([C@@H](c3ccc4c(c3)OCO4)[NH+]3CCCCC3)ccc12 ZINC000012444970 526145827 /nfs/dbraw/zinc/14/58/27/526145827.db2.gz YZBVOKVEKLNDKS-RUZDIDTESA-N 0 1 443.499 5.264 50 10 IKCAMN Cc1cc(=O)oc2c1ccc1c([O-])c([C@H](c3ccc4c(c3)OCO4)[NH+]3CCCCC3)ccc12 ZINC000012444973 526146743 /nfs/dbraw/zinc/14/67/43/526146743.db2.gz YZBVOKVEKLNDKS-VWLOTQADSA-N 0 1 443.499 5.264 50 10 IKCAMN Oc1c(Cl)cc(Cl)cc1[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 ZINC000012376052 526327589 /nfs/dbraw/zinc/32/75/89/526327589.db2.gz QORKFCUJENAXDK-VWLOTQADSA-N 0 1 448.349 7.132 50 10 IKCAMN CCCn1cc(C=C2C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)c2ccccc21 ZINC000013749312 535595772 /nfs/dbraw/zinc/59/57/72/535595772.db2.gz KNEYOYRNLNUWIF-XSFVSMFZSA-N 0 1 433.533 5.122 50 10 IKCAMN CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)NC2=S)cc1 ZINC000000980754 555593297 /nfs/dbraw/zinc/59/32/97/555593297.db2.gz OHVOFPPEONIYGM-XSFVSMFZSA-N 0 1 448.569 5.386 50 10 IKCAMN O=C1/C(=C\c2cc(Br)cc(Cl)c2O)SC(=S)N1C1CCCCC1 ZINC000002997428 555876361 /nfs/dbraw/zinc/87/63/61/555876361.db2.gz ZVXAKTLKTZMCKX-NTUHNPAUSA-N 0 1 432.792 5.342 50 10 IKCAMN CCN(CC)c1ccc(/N=N/c2nccs2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000008398194 556164778 /nfs/dbraw/zinc/16/47/78/556164778.db2.gz KZACORBSIVSIEM-GHVJWSGMSA-N 0 1 429.571 5.514 50 10 IKCAMN CCc1sc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc1-c1ccccc1 ZINC000010342354 556333236 /nfs/dbraw/zinc/33/32/36/556333236.db2.gz HUEYVHBJNAASTD-UHFFFAOYSA-N 0 1 428.457 5.072 50 10 IKCAMN CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(C)cc1 ZINC000013943529 556340612 /nfs/dbraw/zinc/34/06/12/556340612.db2.gz ZIZQJDWOFVLIMI-LJSCERKKSA-N 0 1 439.471 5.499 50 10 IKCAMN O=C(Nc1ccc(Oc2cccnc2)cc1)C1CC[NH+](Cc2cc(Cl)ccc2[O-])CC1 ZINC000011938303 556379932 /nfs/dbraw/zinc/37/99/32/556379932.db2.gz SMCOOOYSEWGAID-UHFFFAOYSA-N 0 1 437.927 5.084 50 10 IKCAMN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000015947591 556568318 /nfs/dbraw/zinc/56/83/18/556568318.db2.gz BBSWTDNLAKNTGU-MLXNANBUSA-N 0 1 427.751 5.423 50 10 IKCAMN C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000015947593 556568361 /nfs/dbraw/zinc/56/83/61/556568361.db2.gz BBSWTDNLAKNTGU-ZIDLFYJRSA-N 0 1 427.751 5.423 50 10 IKCAMN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947659 556568645 /nfs/dbraw/zinc/56/86/45/556568645.db2.gz HSXUWTNSYKSWGW-KWKYVRJSSA-N 0 1 427.751 5.423 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000017299690 556674856 /nfs/dbraw/zinc/67/48/56/556674856.db2.gz CBBXFCDUBIEKES-HYARGMPZSA-N 0 1 443.572 5.691 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182562 556722543 /nfs/dbraw/zinc/72/25/43/556722543.db2.gz DUQJXYCJYIKCIP-CQSZACIVSA-N 0 1 426.944 6.035 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182562 556722546 /nfs/dbraw/zinc/72/25/46/556722546.db2.gz DUQJXYCJYIKCIP-CQSZACIVSA-N 0 1 426.944 6.035 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182612 556722580 /nfs/dbraw/zinc/72/25/80/556722580.db2.gz KOVODEPKOKLRNT-CQSZACIVSA-N 0 1 426.944 5.893 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182612 556722583 /nfs/dbraw/zinc/72/25/83/556722583.db2.gz KOVODEPKOKLRNT-CQSZACIVSA-N 0 1 426.944 5.893 50 10 IKCAMN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1ccc(C(=O)OCC)cc1 ZINC000096609549 556837500 /nfs/dbraw/zinc/83/75/00/556837500.db2.gz PSGULOMJAZFKJD-RCCKNPSSSA-N 0 1 448.548 5.362 50 10 IKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000020329101 557007978 /nfs/dbraw/zinc/00/79/78/557007978.db2.gz PSQOCDMLJRKTTP-GOSISDBHSA-N 0 1 425.956 5.816 50 10 IKCAMN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000033286683 557063890 /nfs/dbraw/zinc/06/38/90/557063890.db2.gz LYSNBPOVFZJFPB-HYARGMPZSA-N 0 1 447.535 5.467 50 10 IKCAMN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](Cc1c([O-])ccc3ccncc31)CC2 ZINC000024527566 557150011 /nfs/dbraw/zinc/15/00/11/557150011.db2.gz QYNQDUWCFQODRA-HHHXNRCGSA-N 0 1 426.516 5.105 50 10 IKCAMN COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](Cc1c([O-])ccc3ccncc31)CC2 ZINC000024527566 557150014 /nfs/dbraw/zinc/15/00/14/557150014.db2.gz QYNQDUWCFQODRA-HHHXNRCGSA-N 0 1 426.516 5.105 50 10 IKCAMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000100148593 557243147 /nfs/dbraw/zinc/24/31/47/557243147.db2.gz DIXCICPTZAZZGO-LCYFTJDESA-N 0 1 425.113 5.474 50 10 IKCAMN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000101114414 557256618 /nfs/dbraw/zinc/25/66/18/557256618.db2.gz QPABHDPQUKISAW-OQLLNIDSSA-N 0 1 448.310 5.370 50 10 IKCAMN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000103646688 557317588 /nfs/dbraw/zinc/31/75/88/557317588.db2.gz QPABHDPQUKISAW-DHDCSXOGSA-N 0 1 448.310 5.370 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c32)cc1Cl ZINC000008612133 562958989 /nfs/dbraw/zinc/95/89/89/562958989.db2.gz ZHSGQVLTFASPHA-CQSZACIVSA-N 0 1 442.943 5.593 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[N@H+]4CCC[C@@H](C)C4)c32)cc1Cl ZINC000008612133 562958991 /nfs/dbraw/zinc/95/89/91/562958991.db2.gz ZHSGQVLTFASPHA-CQSZACIVSA-N 0 1 442.943 5.593 50 10 IKCAMN CC[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])oc(C)c2C(=O)Nc1ccc(C)cc1C ZINC000008612208 562959058 /nfs/dbraw/zinc/95/90/58/562959058.db2.gz OBAHQNLKKZTYLW-UHFFFAOYSA-N 0 1 442.559 6.338 50 10 IKCAMN CC[N@@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])oc(C)c2C(=O)Nc1ccc(C)cc1C ZINC000008612208 562959059 /nfs/dbraw/zinc/95/90/59/562959059.db2.gz OBAHQNLKKZTYLW-UHFFFAOYSA-N 0 1 442.559 6.338 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[NH+]4CCCCCC4)c32)cc1Cl ZINC000008612186 562959080 /nfs/dbraw/zinc/95/90/80/562959080.db2.gz CRMXJRFXDUOECF-UHFFFAOYSA-N 0 1 442.943 5.737 50 10 aggregator IKCAMN Cc1oc2c(ccc([O-])c2C[N@@H+]2CCCC[C@H]2C)c(=O)c1-c1ccc(Br)cc1 ZINC000009075556 562966962 /nfs/dbraw/zinc/96/69/62/562966962.db2.gz UTZOOJMZMLLULY-CQSZACIVSA-N 0 1 442.353 5.611 50 10 IKCAMN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc(O)cc3)c12 ZINC000085877048 568838584 /nfs/dbraw/zinc/83/85/84/568838584.db2.gz NRGWQRDAWNYZNV-UHFFFAOYSA-N 0 1 445.475 5.303 50 10 biogenic IKCAMN CC(C)COc1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C(C)C)cc1 ZINC000085879390 568838970 /nfs/dbraw/zinc/83/89/70/568838970.db2.gz AUJSABFCIJABMH-UHFFFAOYSA-N 0 1 447.491 5.318 50 10 biogenic IKCAMN CCCC[N@@H+](C)Cc1c([O-])ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002131421 569184912 /nfs/dbraw/zinc/18/49/12/569184912.db2.gz RWZJUHUXGRRCHG-UHFFFAOYSA-N 0 1 439.895 5.157 50 10 biogenic IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@H+]2CCCC[C@H]2C)c1[O-] ZINC000002200155 569191630 /nfs/dbraw/zinc/19/16/30/569191630.db2.gz ZNAPBJMDFYLPRS-OAHLLOKOSA-N 0 1 434.561 5.712 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@H+]2CCCC[C@@H]2C)c1[O-] ZINC000002200158 569191635 /nfs/dbraw/zinc/19/16/35/569191635.db2.gz ZNAPBJMDFYLPRS-HNNXBMFYSA-N 0 1 434.561 5.712 50 10 IKCAMN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)cc1 ZINC000011868498 569303087 /nfs/dbraw/zinc/30/30/87/569303087.db2.gz OBIADAXJYVPFDF-AWEZNQCLSA-N 0 1 447.453 5.567 50 10 IKCAMN C[C@H]1CCC[N@@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)C1 ZINC000002437344 569303928 /nfs/dbraw/zinc/30/39/28/569303928.db2.gz WBNYNVXJNQVMBN-AWEZNQCLSA-N 0 1 444.325 5.285 50 10 IKCAMN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793075 569329349 /nfs/dbraw/zinc/32/93/49/569329349.db2.gz ZWRRQCIOXZGFSS-OAHLLOKOSA-N 0 1 447.453 5.850 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1cccc(OC(F)F)c1 ZINC000095477434 569373158 /nfs/dbraw/zinc/37/31/58/569373158.db2.gz CIFMQVWZHZCJFT-UHFFFAOYSA-N 0 1 441.390 5.297 50 10 IKCAMN O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccccc3)c12 ZINC000095480314 569373941 /nfs/dbraw/zinc/37/39/41/569373941.db2.gz ATZMAHZTMPBYQN-UHFFFAOYSA-N 0 1 429.476 6.010 50 10 IKCAMN Cc1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCCC2)o1 ZINC000095480791 569374024 /nfs/dbraw/zinc/37/40/24/569374024.db2.gz WTMAATXAUSIIHI-UHFFFAOYSA-N 0 1 433.464 5.911 50 10 IKCAMN COc1ccc(C(=O)c2coc3ccc([O-])c(C[N@@H+](C)Cc4ccccc4)c23)cc1OC ZINC000218035400 569456088 /nfs/dbraw/zinc/45/60/88/569456088.db2.gz WFFBAQJTUZWJPU-UHFFFAOYSA-N 0 1 431.488 5.019 50 10 biogenic IKCAMN Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000008384783 569462687 /nfs/dbraw/zinc/46/26/87/569462687.db2.gz HFWFPZLTYQMKJC-HAHDFKILSA-N 0 1 436.515 5.462 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717868 569471178 /nfs/dbraw/zinc/47/11/78/569471178.db2.gz ZBNYQXNSNSVCTO-AWEZNQCLSA-N 0 1 446.469 5.950 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717868 569471179 /nfs/dbraw/zinc/47/11/79/569471179.db2.gz ZBNYQXNSNSVCTO-AWEZNQCLSA-N 0 1 446.469 5.950 50 10 IKCAMN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000008920004 569486448 /nfs/dbraw/zinc/48/64/48/569486448.db2.gz CONJMRGDCCHTBY-MLCYQJTMSA-N 0 1 439.408 6.731 50 10 IKCAMN COc1cccc2c([O-])c([C@H](c3cc(OC)c(OC)c(OC)c3)[NH+]3CCCCC3)ccc12 ZINC000008990171 569495011 /nfs/dbraw/zinc/49/50/11/569495011.db2.gz IRUZPHLEUCAWSQ-DEOSSOPVSA-N 0 1 437.536 5.155 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[N@H+]2CCCC(C)(C)C2)c1[O-] ZINC000009073647 569500155 /nfs/dbraw/zinc/50/01/55/569500155.db2.gz GSAOMYVJVXLGGW-UHFFFAOYSA-N 0 1 431.536 5.226 50 10 IKCAMN COc1ccc(OC)c(-c2c(C)c3ccc([O-])c(C[N@@H+](C)Cc4ccccc4)c3oc2=O)c1 ZINC000009356680 569525519 /nfs/dbraw/zinc/52/55/19/569525519.db2.gz IDRGADRMBKXQMV-UHFFFAOYSA-N 0 1 445.515 5.123 50 10 biogenic IKCAMN Oc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)[nH]2)cc1O ZINC000009434181 569534682 /nfs/dbraw/zinc/53/46/82/569534682.db2.gz MGTJTRVYGLVRGM-UHFFFAOYSA-N 0 1 434.520 7.190 50 10 IKCAMN CCc1ccc(N2C(=O)C(=Cc3cc(C)n(C4CCCCC4)c3C)C(=O)NC2=S)cc1 ZINC000000858026 132231718 /nfs/dbraw/zinc/23/17/18/132231718.db2.gz OABKDYLLAMSCTE-PXLXIMEGSA-N 0 1 435.593 5.844 50 10 IKCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000001310317 132241406 /nfs/dbraw/zinc/24/14/06/132241406.db2.gz QUUZEPZSWHOPJD-GZTJUZNOSA-N 0 1 426.856 5.411 50 10 IKCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000002308971 132251809 /nfs/dbraw/zinc/25/18/09/132251809.db2.gz RZDATXKYECMMJE-MOSHPQCFSA-N 0 1 441.984 5.095 50 10 IKCAMN CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1cc(Cl)ccc1S2 ZINC000008453944 132282413 /nfs/dbraw/zinc/28/24/13/132282413.db2.gz XCWZWVQOWUAVHN-UHFFFAOYSA-N 0 1 439.002 5.358 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000013810519 132354886 /nfs/dbraw/zinc/35/48/86/132354886.db2.gz RZDATXKYECMMJE-DEDYPNTBSA-N 0 1 441.984 5.935 50 10 IKCAMN CCn1c2ccccc2c2cc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)ccc21 ZINC000035268935 523273853 /nfs/dbraw/zinc/27/38/53/523273853.db2.gz FYCPTSJMLQEHCA-UHFFFAOYSA-N 0 1 434.952 6.075 50 10 IKCAMN COc1ccccc1-c1coc2c(ccc([O-])c2C[N@@H+]2CCCC[C@H]2c2cccnc2)c1=O ZINC000020763349 524276837 /nfs/dbraw/zinc/27/68/37/524276837.db2.gz FFMSSMKSIPJQKG-QHCPKHFHSA-N 0 1 442.515 5.296 50 10 biogenic IKCAMN COc1ccccc1-c1coc2c(ccc([O-])c2C[N@H+]2CCCC[C@H]2c2cccnc2)c1=O ZINC000020763349 524276845 /nfs/dbraw/zinc/27/68/45/524276845.db2.gz FFMSSMKSIPJQKG-QHCPKHFHSA-N 0 1 442.515 5.296 50 10 biogenic IKCAMN CCCN1CCN(c2cc(NC3CCCCC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641717 534931177 /nfs/dbraw/zinc/93/11/77/534931177.db2.gz JXOOZQDTIVQGDV-UHFFFAOYSA-N 0 1 444.579 5.316 50 10 IKCAMN CCCn1cc(C=C2C(=O)NC(=S)N(c3cccc4ccccc43)C2=O)c2ccccc21 ZINC000002371722 535595069 /nfs/dbraw/zinc/59/50/69/535595069.db2.gz SLENRYJZSYYXKC-RCCKNPSSSA-N 0 1 439.540 5.876 50 10 IKCAMN CCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000100209366 555703760 /nfs/dbraw/zinc/70/37/60/555703760.db2.gz APDJNUNRSAQGEI-ZHZULCJRSA-N 0 1 445.544 5.619 50 10 IKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc21 ZINC000004289895 555983059 /nfs/dbraw/zinc/98/30/59/555983059.db2.gz ABSLZLFSUQLLFG-MRXNPFEDSA-N 0 1 431.454 5.949 50 10 biogenic IKCAMN C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947657 556568674 /nfs/dbraw/zinc/56/86/74/556568674.db2.gz HSXUWTNSYKSWGW-ZIDLFYJRSA-N 0 1 427.751 5.423 50 10 IKCAMN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947661 556568697 /nfs/dbraw/zinc/56/86/97/556568697.db2.gz HSXUWTNSYKSWGW-NZFNHWASSA-N 0 1 427.751 5.423 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000016311359 556599662 /nfs/dbraw/zinc/59/96/62/556599662.db2.gz JDOBOCKEVQXGQN-CIAFOILYSA-N 0 1 449.963 5.728 50 10 IKCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000017016499 556653006 /nfs/dbraw/zinc/65/30/06/556653006.db2.gz CXCSQLNIKOZGBY-OQKWZONESA-N 0 1 435.483 5.380 50 10 IKCAMN Cc1ccccc1[C@@H]1c2ccccc2OC(c2ccccc2)=C1C=C1C(=O)NC(=O)NC1=O ZINC000017017151 556653359 /nfs/dbraw/zinc/65/33/59/556653359.db2.gz MAYYSCSVTBKIDJ-HSZRJFAPSA-N 0 1 436.467 5.063 50 10 IKCAMN Cc1cc(CN2CCN(c3ccccc3F)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000055142251 556735967 /nfs/dbraw/zinc/73/59/67/556735967.db2.gz ZLGFNHBKNRFLAF-UHFFFAOYSA-N 0 1 431.477 5.574 50 10 IKCAMN Cc1nn(C)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000096602671 556838417 /nfs/dbraw/zinc/83/84/17/556838417.db2.gz CAROCMWTLOMZHN-IWIPYMOSSA-N 0 1 443.595 5.223 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000020395182 557013479 /nfs/dbraw/zinc/01/34/79/557013479.db2.gz WDNWTQXWNRZIRV-DEDYPNTBSA-N 0 1 447.535 5.522 50 10 IKCAMN CN(C)c1ccc(CN2CCc3sccc3[C@@H]2c2ccc(OC(F)(F)F)cc2)cc1 ZINC000020431986 557016232 /nfs/dbraw/zinc/01/62/32/557016232.db2.gz NKWWPKOVJCNIIX-QFIPXVFZSA-N 0 1 432.511 5.860 50 10 IKCAMN CCn1cc(C=C2C(=O)NC(=S)N(c3cccc4ccccc43)C2=O)c2ccccc21 ZINC000033334146 557117611 /nfs/dbraw/zinc/11/76/11/557117611.db2.gz PQJDCSYJFPQWSC-ZHZULCJRSA-N 0 1 425.513 5.486 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000033335841 557119025 /nfs/dbraw/zinc/11/90/25/557119025.db2.gz JXFYKMQFTRWVNE-STZFKDTASA-N 0 1 429.545 5.383 50 10 IKCAMN CCOC(=O)c1c(N=Cc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)sc2c1CCCC2 ZINC000101112399 557256324 /nfs/dbraw/zinc/25/63/24/557256324.db2.gz BWLNDJAKXONLHO-SFQUDFHCSA-N 0 1 443.956 5.176 50 10 IKCAMN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccc(C)c(C)c3)c1=O)CCCC2 ZINC000100535535 557264037 /nfs/dbraw/zinc/26/40/37/557264037.db2.gz BKTAWUBJJQZUCE-UYRXBGFRSA-N 0 1 437.565 5.139 50 10 IKCAMN CCc1ccc(NC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000100161189 557338641 /nfs/dbraw/zinc/33/86/41/557338641.db2.gz NBHFOUJVZWLSCB-SFQUDFHCSA-N 0 1 430.455 5.510 50 10 IKCAMN CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100209380 557367571 /nfs/dbraw/zinc/36/75/71/557367571.db2.gz KPPSLOPPLQGBNL-XSFVSMFZSA-N 0 1 445.544 5.619 50 10 IKCAMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000101150120 557391237 /nfs/dbraw/zinc/39/12/37/557391237.db2.gz FPBBHWKFGLKXMA-MDWZMJQESA-N 0 1 425.659 5.274 50 10 IKCAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1C ZINC000033628886 557425296 /nfs/dbraw/zinc/42/52/96/557425296.db2.gz ZGUONYVJLQXCMX-GZTJUZNOSA-N 0 1 427.287 5.332 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+](C)Cc3ccccc3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000008612190 562959093 /nfs/dbraw/zinc/95/90/93/562959093.db2.gz XFIMPNBQYIHSLM-UHFFFAOYSA-N 0 1 428.532 5.948 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+](C)Cc3ccccc3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000008612190 562959095 /nfs/dbraw/zinc/95/90/95/562959095.db2.gz XFIMPNBQYIHSLM-UHFFFAOYSA-N 0 1 428.532 5.948 50 10 IKCAMN C[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Br)cc3)coc21 ZINC000009075649 562966967 /nfs/dbraw/zinc/96/69/67/562966967.db2.gz IGVTUOUWEWKZBH-CQSZACIVSA-N 0 1 428.326 5.303 50 10 IKCAMN CCCCOCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c2ncccc12 ZINC000058085643 563143386 /nfs/dbraw/zinc/14/33/86/563143386.db2.gz JTEIZLNHKDCCQG-UHFFFAOYSA-N 0 1 439.987 5.233 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@H+]2CCC[C@H](C)C2)c1[O-] ZINC000001251358 568775103 /nfs/dbraw/zinc/77/51/03/568775103.db2.gz GPGRJNRGDXNHRD-HNNXBMFYSA-N 0 1 434.561 5.570 50 10 IKCAMN CCCCOc1cc(Cl)cc(OCCCC)c1NN=C1C(=O)C=Cc2ccccc21 ZINC000252635709 569207927 /nfs/dbraw/zinc/20/79/27/569207927.db2.gz WZSAVAUIANEGDF-UHFFFAOYSA-N 0 1 426.944 7.972 50 10 IKCAMN O=C1/C(=C/c2cc(Cl)cc(Br)c2O)SC(=S)N1Cc1ccccc1 ZINC000027521231 569218471 /nfs/dbraw/zinc/21/84/71/569218471.db2.gz JFCLSYBFZAGWNS-AUWJEWJLSA-N 0 1 440.771 5.210 50 10 IKCAMN COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2C[N@@H+](C)Cc2ccccc2)c1=O ZINC000002419074 569301793 /nfs/dbraw/zinc/30/17/93/569301793.db2.gz HOZBPQCXNCLROF-UHFFFAOYSA-N 0 1 431.488 5.240 50 10 biogenic IKCAMN C[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)C1 ZINC000002437346 569303961 /nfs/dbraw/zinc/30/39/61/569303961.db2.gz WBNYNVXJNQVMBN-CQSZACIVSA-N 0 1 444.325 5.285 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1c(F)cccc1Cl ZINC000095475459 569372747 /nfs/dbraw/zinc/37/27/47/569372747.db2.gz ULQUQQWVEMOBRK-UHFFFAOYSA-N 0 1 427.819 5.488 50 10 IKCAMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(-c4ccc(N)cc4)cc3)c2c1 ZINC000008383297 569462696 /nfs/dbraw/zinc/46/26/96/569462696.db2.gz OJOCCYWNNCPWIO-UHFFFAOYSA-N 0 1 425.919 7.043 50 10 IKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCC(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717870 569471199 /nfs/dbraw/zinc/47/11/99/569471199.db2.gz CSEXFKBCUJAUMQ-UHFFFAOYSA-N 0 1 446.469 5.950 50 10 IKCAMN COc1cccc2c([O-])c([C@@H](c3cc(OC)c(OC)c(OC)c3)[NH+]3CCCCC3)ccc12 ZINC000008990170 569495034 /nfs/dbraw/zinc/49/50/34/569495034.db2.gz IRUZPHLEUCAWSQ-XMMPIXPASA-N 0 1 437.536 5.155 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001306294 132241398 /nfs/dbraw/zinc/24/13/98/132241398.db2.gz GIIFPYPOEZBSON-FYJGNVAPSA-N 0 1 433.508 5.213 50 10 IKCAMN CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)NC2=S)cc1 ZINC000002307008 132251801 /nfs/dbraw/zinc/25/18/01/132251801.db2.gz VRIBSSWNDBTGRO-HZHRSRAPSA-N 0 1 443.572 5.637 50 10 IKCAMN COc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)NC2=S)c1 ZINC000009012840 132300679 /nfs/dbraw/zinc/30/06/79/132300679.db2.gz IZQPJYVURAGPDS-XKZIYDEJSA-N 0 1 445.544 5.083 50 10 IKCAMN CCCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 ZINC000013512784 132349082 /nfs/dbraw/zinc/34/90/82/132349082.db2.gz WCTMNMTVSJCTDK-KGENOOAVSA-N 0 1 431.561 5.006 50 10 IKCAMN COc1ccc(-c2cc3ccc([O-])c(C[N@H+]4CCCC[C@H]4c4cccnc4)c3oc2=O)cc1 ZINC000020763638 523120551 /nfs/dbraw/zinc/12/05/51/523120551.db2.gz IJXJLSYYFJGVIV-DEOSSOPVSA-N 0 1 442.515 5.296 50 10 biogenic IKCAMN Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)NC2=S)cc1 ZINC000001105340 524915666 /nfs/dbraw/zinc/91/56/66/524915666.db2.gz CFBOTFZBWNRMLJ-XDHOZWIPSA-N 0 1 447.472 5.143 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000000640810 555518443 /nfs/dbraw/zinc/51/84/43/555518443.db2.gz PBPKAYPEINPQMU-XDHOZWIPSA-N 0 1 439.298 5.034 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000000843360 555568427 /nfs/dbraw/zinc/56/84/27/555568427.db2.gz WWIRNQBRUYYGRR-OEAKJJBVSA-N 0 1 443.572 5.691 50 10 IKCAMN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1c2ccccc2cc2ccccc21 ZINC000000993848 555597698 /nfs/dbraw/zinc/59/76/98/555597698.db2.gz UWWTZEFJKKCIAH-MOSHPQCFSA-N 0 1 433.294 5.761 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000009925862 556317021 /nfs/dbraw/zinc/31/70/21/556317021.db2.gz BEDFKBJEQSTTFJ-AQTBWJFISA-N 0 1 439.298 5.874 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013940299 556337889 /nfs/dbraw/zinc/33/78/89/556337889.db2.gz JWKIAHBGGPILMU-AQTBWJFISA-N 0 1 439.298 5.034 50 10 IKCAMN Cc1nc2cc(NC(=O)[C@@H]3CC34CC[NH+](Cc3cc(Cl)ccc3[O-])CC4)ccc2s1 ZINC000011996200 556384180 /nfs/dbraw/zinc/38/41/80/556384180.db2.gz FVSQBZJNHCRBLM-SFHVURJKSA-N 0 1 441.984 5.205 50 10 IKCAMN O=C1/C(=C/c2cc(Cl)cc(Br)c2O)SC(=S)N1C1CCCCC1 ZINC000013517267 556511445 /nfs/dbraw/zinc/51/14/45/556511445.db2.gz COWRPOICXFNGPB-QPEQYQDCSA-N 0 1 432.792 5.342 50 10 IKCAMN COc1ccccc1[C@H](c1ccc2c(ccc3c(C)cc(=O)oc32)c1[O-])[NH+]1CCCCC1 ZINC000013570838 556521941 /nfs/dbraw/zinc/52/19/41/556521941.db2.gz CVHNTMFQJPDTQC-RUZDIDTESA-N 0 1 429.516 5.544 50 10 IKCAMN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000015947595 556568348 /nfs/dbraw/zinc/56/83/48/556568348.db2.gz BBSWTDNLAKNTGU-KWKYVRJSSA-N 0 1 427.751 5.423 50 10 IKCAMN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000015947655 556568356 /nfs/dbraw/zinc/56/83/56/556568356.db2.gz HSXUWTNSYKSWGW-MLXNANBUSA-N 0 1 427.751 5.423 50 10 IKCAMN Cc1ccc(N2C(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C(=O)NC2=S)cc1 ZINC000017016242 556653061 /nfs/dbraw/zinc/65/30/61/556653061.db2.gz BGAVDXNGDHPBFC-RCCKNPSSSA-N 0 1 437.524 5.815 50 10 IKCAMN Cc1ccc([C@@H]2c3ccccc3OC(c3cccs3)=C2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000017042619 556653792 /nfs/dbraw/zinc/65/37/92/556653792.db2.gz IGHCIGZYCVCEAX-OAQYLSRUSA-N 0 1 442.496 5.125 50 10 IKCAMN CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(C)CC2)cc1 ZINC000019367190 556746398 /nfs/dbraw/zinc/74/63/98/556746398.db2.gz GEJZABYVUPBRRP-VWLOTQADSA-N 0 1 437.672 5.390 50 10 IKCAMN Cc1[nH]ncc1CNC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114840 556861451 /nfs/dbraw/zinc/86/14/51/556861451.db2.gz XFBFPYUBLBNAPC-UHFFFAOYSA-N 0 1 442.538 5.514 50 10 IKCAMN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)c1 ZINC000019791548 556915232 /nfs/dbraw/zinc/91/52/32/556915232.db2.gz FGHLSHCVMZJNMM-HNNXBMFYSA-N 0 1 447.453 5.993 50 10 biogenic IKCAMN CCOC(=O)c1c(N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)sc2c1CCCC2 ZINC000100535687 557264015 /nfs/dbraw/zinc/26/40/15/557264015.db2.gz ICEAPJRSKQAHBI-ATVHPVEESA-N 0 1 443.956 5.176 50 10 IKCAMN CC(C)CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000101998979 557311393 /nfs/dbraw/zinc/31/13/93/557311393.db2.gz HBGAEZNOEGBBJK-HHHXNRCGSA-N 0 1 445.607 6.591 50 10 IKCAMN CCNC(=S)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102489370 557331930 /nfs/dbraw/zinc/33/19/30/557331930.db2.gz AVJMDCFRAVPEOG-DEOSSOPVSA-N 0 1 448.636 5.913 50 10 IKCAMN CCOc1ccc(NC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000100246743 557390449 /nfs/dbraw/zinc/39/04/49/557390449.db2.gz SPWWBDJUBZERQB-SFQUDFHCSA-N 0 1 446.454 5.346 50 10 IKCAMN CCc1ccccc1NC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000109362642 557553483 /nfs/dbraw/zinc/55/34/83/557553483.db2.gz BSGGASKKXLCTDW-SFQUDFHCSA-N 0 1 430.455 5.510 50 10 IKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008612188 562959071 /nfs/dbraw/zinc/95/90/71/562959071.db2.gz IOAMOZLUVOVISJ-UHFFFAOYSA-N 0 1 446.469 6.094 50 10 aggregator IKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc21 ZINC000001808393 568740781 /nfs/dbraw/zinc/74/07/81/568740781.db2.gz DSCXKEWIHWGJJV-HNNXBMFYSA-N 0 1 432.347 6.237 50 10 IKCAMN C[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)coc21 ZINC000002411951 569301026 /nfs/dbraw/zinc/30/10/26/569301026.db2.gz AUOVCKQFQWRSAA-CQSZACIVSA-N 0 1 444.325 5.428 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[N@H+]2CCCC[C@@H]2C)c1[O-] ZINC000011869533 569303125 /nfs/dbraw/zinc/30/31/25/569303125.db2.gz BTPBRWYLFXBRFQ-INIZCTEOSA-N 0 1 445.563 5.298 50 10 IKCAMN C[C@@H](c1ccccc1)N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000002442272 569304260 /nfs/dbraw/zinc/30/42/60/569304260.db2.gz WNFKCNDBNWAEIQ-JWGRYVKWSA-N 0 1 449.510 5.117 50 10 IKCAMN CC(C)n1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cn1 ZINC000095476100 569372910 /nfs/dbraw/zinc/37/29/10/569372910.db2.gz XRNQIVUQXLHZMT-UHFFFAOYSA-N 0 1 447.495 5.397 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1c(Cl)cccc1Cl ZINC000095476991 569373202 /nfs/dbraw/zinc/37/32/02/569373202.db2.gz VVJBDTBELSKYBP-UHFFFAOYSA-N 0 1 444.274 6.002 50 10 IKCAMN Cn1nccc1-c1c2oc3c(ccc(O)c3O)c2nc2c1c(=O)[nH]n2C1CCCCCCC1 ZINC000095477648 569373359 /nfs/dbraw/zinc/37/33/59/569373359.db2.gz LIVJYAUBNONWFT-UHFFFAOYSA-N 0 1 447.495 5.133 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717867 569471223 /nfs/dbraw/zinc/47/12/23/569471223.db2.gz CBZDVGFZHFVWHL-CQSZACIVSA-N 0 1 446.469 6.092 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717867 569471224 /nfs/dbraw/zinc/47/12/24/569471224.db2.gz CBZDVGFZHFVWHL-CQSZACIVSA-N 0 1 446.469 6.092 50 10 IKCAMN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000008914924 569485482 /nfs/dbraw/zinc/48/54/82/569485482.db2.gz ROYAWXPOURYKLU-CQSZACIVSA-N 0 1 447.453 5.425 50 10 IKCAMN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000008919997 569486436 /nfs/dbraw/zinc/48/64/36/569486436.db2.gz CONJMRGDCCHTBY-MGNBDDOMSA-N 0 1 439.408 6.731 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001273117 132241141 /nfs/dbraw/zinc/24/11/41/132241141.db2.gz KKBMDVVBOMDLMV-BKUYFWCQSA-N 0 1 449.963 5.299 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001276125 132241213 /nfs/dbraw/zinc/24/12/13/132241213.db2.gz BYPKDJZSXDDIOH-UYRXBGFRSA-N 0 1 449.963 5.299 50 10 IKCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002604116 132255264 /nfs/dbraw/zinc/25/52/64/132255264.db2.gz SENBELCKSJBULL-NBVRZTHBSA-N 0 1 441.487 5.646 50 10 IKCAMN Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cn(C(C)C)c3ccccc23)C(=O)NC1=S ZINC000009264479 132311660 /nfs/dbraw/zinc/31/16/60/132311660.db2.gz OSDRWOHDTRPKAZ-GZTJUZNOSA-N 0 1 437.952 5.015 50 10 IKCAMN Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C(=O)NC2=S)c1C ZINC000009805500 132329235 /nfs/dbraw/zinc/32/92/35/132329235.db2.gz ZHUCAFDHLXNOHJ-LDADJPATSA-N 0 1 436.920 5.048 50 10 IKCAMN [O-]c1cc2c(cc1C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)oc1ccccc12 ZINC000013098209 132344570 /nfs/dbraw/zinc/34/45/70/132344570.db2.gz KUDCFAFNQIGIAB-UHFFFAOYSA-N 0 1 426.438 5.633 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013749957 132354323 /nfs/dbraw/zinc/35/43/23/132354323.db2.gz MNPJKTMDXXDGBM-HMAPJEAMSA-N 0 1 429.545 5.383 50 10 IKCAMN CC(C)c1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1cc(Br)ccc1S2 ZINC000022789112 519840474 /nfs/dbraw/zinc/84/04/74/519840474.db2.gz HWDSCUATKOWAFA-FQEVSTJZSA-N 0 1 431.443 5.568 50 10 IKCAMN CCCN1CCCc2cc(C=C3C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C3=O)ccc21 ZINC000013811621 534913544 /nfs/dbraw/zinc/91/35/44/534913544.db2.gz YXTULPZDMOJEOR-CJLVFECKSA-N 0 1 447.604 5.644 50 10 IKCAMN Oc1c(Cl)cc(Cl)cc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 ZINC000012376053 526325478 /nfs/dbraw/zinc/32/54/78/526325478.db2.gz QORKFCUJENAXDK-RUZDIDTESA-N 0 1 448.349 7.132 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1c(Cl)cccc1Cl ZINC000000640831 555518383 /nfs/dbraw/zinc/51/83/83/555518383.db2.gz KBYUXRODIFNNHP-GHRIWEEISA-N 0 1 439.298 5.034 50 10 IKCAMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000002069687 555734195 /nfs/dbraw/zinc/73/41/95/555734195.db2.gz DNUWOFGYGBPULX-UHFFFAOYSA-N 0 1 427.953 5.669 50 10 IKCAMN CCOC(=O)c1c2c(ccc([O-])c2C[NH+](C)C)n(Cc2ccccc2)c1-c1ccccc1 ZINC000003646708 555943997 /nfs/dbraw/zinc/94/39/97/555943997.db2.gz ALRVRMJGXNESMJ-UHFFFAOYSA-N 0 1 428.532 5.301 50 10 IKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc21 ZINC000004289897 555983092 /nfs/dbraw/zinc/98/30/92/555983092.db2.gz ABSLZLFSUQLLFG-INIZCTEOSA-N 0 1 431.454 5.949 50 10 biogenic IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1c(Cl)cccc1Cl ZINC000013942004 556338943 /nfs/dbraw/zinc/33/89/43/556338943.db2.gz KBYUXRODIFNNHP-LGMDPLHJSA-N 0 1 439.298 5.034 50 10 IKCAMN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000015947597 556568364 /nfs/dbraw/zinc/56/83/64/556568364.db2.gz BBSWTDNLAKNTGU-NZFNHWASSA-N 0 1 427.751 5.423 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1 ZINC000016268602 556596064 /nfs/dbraw/zinc/59/60/64/556596064.db2.gz VOGXHOXMOYGUMP-UDWIEESQSA-N 0 1 435.936 5.419 50 10 IKCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1c2ccccc2cc2ccccc12 ZINC000017028415 556653528 /nfs/dbraw/zinc/65/35/28/556653528.db2.gz NLQHQJNJOCLDRT-HMAPJEAMSA-N 0 1 426.472 5.804 50 10 IKCAMN CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(C)CC2)cc1 ZINC000019367189 556746330 /nfs/dbraw/zinc/74/63/30/556746330.db2.gz GEJZABYVUPBRRP-RUZDIDTESA-N 0 1 437.672 5.390 50 10 IKCAMN CC1=NN(c2ccccc2)C(=O)/C1=C(/C=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(C)cc1 ZINC000096453188 556815644 /nfs/dbraw/zinc/81/56/44/556815644.db2.gz ZIZQJDWOFVLIMI-WWFUZCLXSA-N 0 1 439.471 5.499 50 10 IKCAMN [O-]c1ccc(-c2nc3ccccc3s2)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000064120787 556822870 /nfs/dbraw/zinc/82/28/70/556822870.db2.gz LQYDBAHRYLSRDL-UHFFFAOYSA-N 0 1 435.980 5.645 50 10 IKCAMN CN(C)c1ccc(CN2CCc3sccc3[C@H]2c2ccc(OC(F)(F)F)cc2)cc1 ZINC000020431988 557016204 /nfs/dbraw/zinc/01/62/04/557016204.db2.gz NKWWPKOVJCNIIX-JOCHJYFZSA-N 0 1 432.511 5.860 50 10 IKCAMN Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc(Cl)s2)C(=O)NC1=S ZINC000033333118 557117989 /nfs/dbraw/zinc/11/79/89/557117989.db2.gz XZGMOLQVLYQGPK-XFFZJAGNSA-N 0 1 441.759 5.144 50 10 IKCAMN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](Cc1c([O-])ccc3ccncc31)CC2 ZINC000024527563 557150176 /nfs/dbraw/zinc/15/01/76/557150176.db2.gz QYNQDUWCFQODRA-MHZLTWQESA-N 0 1 426.516 5.105 50 10 IKCAMN COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](Cc1c([O-])ccc3ccncc31)CC2 ZINC000024527563 557150178 /nfs/dbraw/zinc/15/01/78/557150178.db2.gz QYNQDUWCFQODRA-MHZLTWQESA-N 0 1 426.516 5.105 50 10 IKCAMN O=C1C(=CNc2ccc(Cl)c(Cl)c2)C(C(F)(F)F)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000100057371 557239154 /nfs/dbraw/zinc/23/91/54/557239154.db2.gz CJODOKQNVIWLQR-WQLSENKSSA-N 0 1 445.184 5.163 50 10 IKCAMN CCC(Nc1ccc(OC)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100157971 557245233 /nfs/dbraw/zinc/24/52/33/557245233.db2.gz YVCORNSUYACVMH-SAPNQHFASA-N 0 1 446.454 5.346 50 10 IKCAMN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccc(C)cc3C)c1=O)CCCC2 ZINC000101114200 557256625 /nfs/dbraw/zinc/25/66/25/557256625.db2.gz SYIUCJNOEWPMIA-QGOAFFKASA-N 0 1 437.565 5.139 50 10 IKCAMN Cc1c(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc2n1C ZINC000033335212 557333544 /nfs/dbraw/zinc/33/35/44/557333544.db2.gz KSZQETHGWXNBHM-GXDHUFHOSA-N 0 1 444.343 5.465 50 10 IKCAMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000100148595 557335400 /nfs/dbraw/zinc/33/54/00/557335400.db2.gz DIXCICPTZAZZGO-UKTHLTGXSA-N 0 1 425.113 5.474 50 10 IKCAMN CCC(Nc1ccc(OC)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100157968 557337558 /nfs/dbraw/zinc/33/75/58/557337558.db2.gz YVCORNSUYACVMH-VKAVYKQESA-N 0 1 446.454 5.346 50 10 IKCAMN CCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000100209367 557367531 /nfs/dbraw/zinc/36/75/31/557367531.db2.gz APDJNUNRSAQGEI-XSFVSMFZSA-N 0 1 445.544 5.619 50 10 IKCAMN O=C1C(=CNc2ccc(Cl)c(Cl)c2)C(C(F)(F)F)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000102874938 557396483 /nfs/dbraw/zinc/39/64/83/557396483.db2.gz CJODOKQNVIWLQR-XYOKQWHBSA-N 0 1 445.184 5.163 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1C1CC1 ZINC000033447102 557398687 /nfs/dbraw/zinc/39/86/87/557398687.db2.gz KIBHAMIZIAJHAZ-ZROIWOOFSA-N 0 1 434.348 5.418 50 10 IKCAMN CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000103523535 557438361 /nfs/dbraw/zinc/43/83/61/557438361.db2.gz CBEXRVVQTDVZCO-RUZDIDTESA-N 0 1 431.580 6.201 50 10 IKCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 ZINC000044827021 557537369 /nfs/dbraw/zinc/53/73/69/557537369.db2.gz BYRHVBILJBRTSP-KQWNVCNZSA-N 0 1 436.540 6.196 50 10 IKCAMN COc1ccccc1-c1c(=O)c2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c2oc1C(F)(F)F ZINC000000946474 562919758 /nfs/dbraw/zinc/91/97/58/562919758.db2.gz HJLUWROVCFUBNV-CQSZACIVSA-N 0 1 447.453 5.567 50 10 IKCAMN COc1ccccc1-c1c(=O)c2ccc([O-])c(C[N@H+]3CCC[C@@H](C)C3)c2oc1C(F)(F)F ZINC000006162687 568849053 /nfs/dbraw/zinc/84/90/53/568849053.db2.gz VSVRCAWGDWSIPT-CQSZACIVSA-N 0 1 447.453 5.425 50 10 IKCAMN C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc31)C2 ZINC000001799120 568908331 /nfs/dbraw/zinc/90/83/31/568908331.db2.gz LWTOUQIZYBPKCQ-SOKVYYICSA-N 0 1 443.547 5.443 50 10 biogenic IKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc21 ZINC000001808395 568908887 /nfs/dbraw/zinc/90/88/87/568908887.db2.gz DSCXKEWIHWGJJV-OAHLLOKOSA-N 0 1 432.347 6.237 50 10 IKCAMN Oc1c(Cl)cc(Cl)cc1CNc1ncc(Br)cc1Br ZINC000002240270 569213468 /nfs/dbraw/zinc/21/34/68/569213468.db2.gz OATSGEDVVVDABL-UHFFFAOYSA-N 0 1 426.923 5.231 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[N@H+]2CCC[C@H](C)C2)c1[O-] ZINC000011869513 569303134 /nfs/dbraw/zinc/30/31/34/569303134.db2.gz NYPMOHTYSGSIJQ-INIZCTEOSA-N 0 1 445.563 5.155 50 10 IKCAMN O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3cccc(O)c3)c12 ZINC000095474724 569372604 /nfs/dbraw/zinc/37/26/04/569372604.db2.gz MACVOVNAIQDNLX-UHFFFAOYSA-N 0 1 431.448 5.325 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1cccc2ccccc21 ZINC000095477319 569373213 /nfs/dbraw/zinc/37/32/13/569373213.db2.gz PRBLFEHKWYFRHP-UHFFFAOYSA-N 0 1 425.444 5.849 50 10 IKCAMN CC(=O)c1c(CSCc2ccccc2)n(-c2ccccc2)c2ccc([O-])c(C[NH+](C)C)c21 ZINC000096576586 569401473 /nfs/dbraw/zinc/40/14/73/569401473.db2.gz WMSKJGMSECHOFH-UHFFFAOYSA-N 0 1 444.600 6.034 50 10 IKCAMN CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)[nH]2)cc1 ZINC000008408056 569464045 /nfs/dbraw/zinc/46/40/45/569464045.db2.gz GJUDEJGBNRYVLA-UHFFFAOYSA-N 0 1 431.539 7.269 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717866 569471212 /nfs/dbraw/zinc/47/12/12/569471212.db2.gz CBZDVGFZHFVWHL-AWEZNQCLSA-N 0 1 446.469 6.092 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717866 569471213 /nfs/dbraw/zinc/47/12/13/569471213.db2.gz CBZDVGFZHFVWHL-AWEZNQCLSA-N 0 1 446.469 6.092 50 10 IKCAMN O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000008970279 569492022 /nfs/dbraw/zinc/49/20/22/569492022.db2.gz UAOZOIQHISAKDT-JCMHNJIXSA-N 0 1 427.504 5.324 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccccc1 ZINC000001789674 132246798 /nfs/dbraw/zinc/24/67/98/132246798.db2.gz VEZMGJIUDBEMDH-KGENOOAVSA-N 0 1 429.545 5.383 50 10 IKCAMN COc1ccccc1N1C(=O)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)NC1=S ZINC000001874271 132247419 /nfs/dbraw/zinc/24/74/19/132247419.db2.gz JWYBVWCRMPHTKY-XSFVSMFZSA-N 0 1 445.544 5.083 50 10 IKCAMN CC(C)(C)c1cc([C@H](c2c(O)ccc3ccccc32)N2CCOCC2)cc(C(C)(C)C)c1O ZINC000020840406 519005727 /nfs/dbraw/zinc/00/57/27/519005727.db2.gz NEARPYRYUBUGBV-AREMUKBSSA-N 0 1 447.619 6.268 50 10 IKCAMN CC(C)(C)c1cc([C@@H](c2c(O)ccc3ccccc32)N2CCOCC2)cc(C(C)(C)C)c1O ZINC000020840409 519006335 /nfs/dbraw/zinc/00/63/35/519006335.db2.gz NEARPYRYUBUGBV-SANMLTNESA-N 0 1 447.619 6.268 50 10 IKCAMN O=c1c2ccc([O-])c(C[N@@H+]3CCCC[C@H]3c3cccnc3)c2occ1-c1ccc(Cl)cc1 ZINC000020763359 527462989 /nfs/dbraw/zinc/46/29/89/527462989.db2.gz GGFIGEDMAZGBAL-QHCPKHFHSA-N 0 1 446.934 5.941 50 10 biogenic IKCAMN O=c1c2ccc([O-])c(C[N@H+]3CCCC[C@H]3c3cccnc3)c2occ1-c1ccc(Cl)cc1 ZINC000020763359 527462995 /nfs/dbraw/zinc/46/29/95/527462995.db2.gz GGFIGEDMAZGBAL-QHCPKHFHSA-N 0 1 446.934 5.941 50 10 biogenic IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000640826 555518409 /nfs/dbraw/zinc/51/84/09/555518409.db2.gz JWKIAHBGGPILMU-QGOAFFKASA-N 0 1 439.298 5.034 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000000640814 555518461 /nfs/dbraw/zinc/51/84/61/555518461.db2.gz BEDFKBJEQSTTFJ-QGOAFFKASA-N 0 1 439.298 5.034 50 10 IKCAMN CCCC[N@@H+](C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc21 ZINC000001782080 555714637 /nfs/dbraw/zinc/71/46/37/555714637.db2.gz OGSACWKOXLQKCZ-UHFFFAOYSA-N 0 1 435.442 5.425 50 10 biogenic IKCAMN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000013687593 556277453 /nfs/dbraw/zinc/27/74/53/556277453.db2.gz UINRCLRCWIBRRC-XKZIYDEJSA-N 0 1 439.471 5.093 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1Cl ZINC000013943498 556340741 /nfs/dbraw/zinc/34/07/41/556340741.db2.gz RTCYHXFXPIEGKL-UYRXBGFRSA-N 0 1 439.298 5.034 50 10 IKCAMN Cc1nc2cc(NC(=O)[C@H]3CC34CC[NH+](Cc3cc(Cl)ccc3[O-])CC4)ccc2s1 ZINC000011996201 556384122 /nfs/dbraw/zinc/38/41/22/556384122.db2.gz FVSQBZJNHCRBLM-GOSISDBHSA-N 0 1 441.984 5.205 50 10 IKCAMN Cc1cc(C(=O)CSc2nc3ccc(C)cc3[nH]2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000014357588 556414193 /nfs/dbraw/zinc/41/41/93/556414193.db2.gz LUEDSYDDDSVBDL-UHFFFAOYSA-N 0 1 443.494 6.273 50 10 IKCAMN Cc1oc2c(ccc([O-])c2C[N@H+](C)Cc2ccc(N(C)C)cc2)c(=O)c1-c1ccccc1 ZINC000032869424 556457587 /nfs/dbraw/zinc/45/75/87/556457587.db2.gz RMIKHNJIHDABPZ-UHFFFAOYSA-N 0 1 428.532 5.172 50 10 IKCAMN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C)oc32)cc1F ZINC000032869423 556457653 /nfs/dbraw/zinc/45/76/53/556457653.db2.gz JROZYSBKFYDZIY-UHFFFAOYSA-N 0 1 433.479 5.254 50 10 IKCAMN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C)oc32)cc1F ZINC000032869423 556457658 /nfs/dbraw/zinc/45/76/58/556457658.db2.gz JROZYSBKFYDZIY-UHFFFAOYSA-N 0 1 433.479 5.254 50 10 IKCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000017179872 556671718 /nfs/dbraw/zinc/67/17/18/556671718.db2.gz RFQLTEGSLXWXMI-PTNGSMBKSA-N 0 1 443.311 5.925 50 10 IKCAMN CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(C)cc1 ZINC000096453190 556815615 /nfs/dbraw/zinc/81/56/15/556815615.db2.gz ZIZQJDWOFVLIMI-DDTDMLJBSA-N 0 1 439.471 5.499 50 10 IKCAMN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)c1 ZINC000019791547 556915192 /nfs/dbraw/zinc/91/51/92/556915192.db2.gz FGHLSHCVMZJNMM-OAHLLOKOSA-N 0 1 447.453 5.993 50 10 biogenic IKCAMN Cc1ccc(Cl)cc1-c1ccc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000033333057 557117975 /nfs/dbraw/zinc/11/79/75/557117975.db2.gz QLIIKULHWYCXJK-WOJGMQOQSA-N 0 1 440.883 5.719 50 10 IKCAMN COc1ccc(-n2c(C)c3c(c2C)C(=O)C(=NNc2ccccc2OC)C=CC3=O)cc1 ZINC000098086993 557123519 /nfs/dbraw/zinc/12/35/19/557123519.db2.gz GOEIJIASPFVUOP-CYYJNZCTSA-N 0 1 429.476 5.746 50 10 IKCAMN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccc(C)c(C)c3)c1=O)CCCC2 ZINC000101112582 557256153 /nfs/dbraw/zinc/25/61/53/557256153.db2.gz BKTAWUBJJQZUCE-CPNJWEJPSA-N 0 1 437.565 5.139 50 10 IKCAMN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccc(C)cc3C)c1=O)CCCC2 ZINC000102974892 557311292 /nfs/dbraw/zinc/31/12/92/557311292.db2.gz SYIUCJNOEWPMIA-AQTBWJFISA-N 0 1 437.565 5.139 50 10 IKCAMN CCc1ccccc1N1C(=O)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)NC1=S ZINC000033332648 557333570 /nfs/dbraw/zinc/33/35/70/557333570.db2.gz WSMXKTXSMBTCDC-JCMHNJIXSA-N 0 1 443.572 5.637 50 10 IKCAMN CCc1ccc(N2C(=O)C(=Cc3cc(C)n(C4CCCCC4)c3C)C(=O)NC2=S)cc1 ZINC000033343625 557333842 /nfs/dbraw/zinc/33/38/42/557333842.db2.gz OABKDYLLAMSCTE-JCMHNJIXSA-N 0 1 435.593 5.844 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000033616083 557422245 /nfs/dbraw/zinc/42/22/45/557422245.db2.gz YSUGJUPTBAILIY-OEAKJJBVSA-N 0 1 439.471 5.343 50 10 IKCAMN CC(C)C(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000103523532 557438420 /nfs/dbraw/zinc/43/84/20/557438420.db2.gz CBEXRVVQTDVZCO-VWLOTQADSA-N 0 1 431.580 6.201 50 10 IKCAMN CCc1ccccc1NC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000109362638 557553610 /nfs/dbraw/zinc/55/36/10/557553610.db2.gz BSGGASKKXLCTDW-ATVHPVEESA-N 0 1 430.455 5.510 50 10 IKCAMN CC[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])oc(C)c2C(=O)Nc1ccccc1C ZINC000008612211 562959087 /nfs/dbraw/zinc/95/90/87/562959087.db2.gz MMBKXAMEJZNKRH-UHFFFAOYSA-N 0 1 428.532 6.030 50 10 IKCAMN CC[N@@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])oc(C)c2C(=O)Nc1ccccc1C ZINC000008612211 562959088 /nfs/dbraw/zinc/95/90/88/562959088.db2.gz MMBKXAMEJZNKRH-UHFFFAOYSA-N 0 1 428.532 6.030 50 10 IKCAMN C[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Br)cc3)coc21 ZINC000009075650 562966954 /nfs/dbraw/zinc/96/69/54/562966954.db2.gz IGVTUOUWEWKZBH-AWEZNQCLSA-N 0 1 428.326 5.303 50 10 IKCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1c2ccccc2cc2ccccc12 ZINC000001406670 568787004 /nfs/dbraw/zinc/78/70/04/568787004.db2.gz PZEVSSWRIKCQCL-HYARGMPZSA-N 0 1 442.927 5.478 50 10 IKCAMN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3cccnc3)c12 ZINC000085876483 568838347 /nfs/dbraw/zinc/83/83/47/568838347.db2.gz XIBIMRQJYXUYBR-UHFFFAOYSA-N 0 1 444.491 5.383 50 10 biogenic IKCAMN CCOc1cc([N+](=O)[O-])cc(CNc2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1O ZINC000036187700 568970662 /nfs/dbraw/zinc/97/06/62/568970662.db2.gz WVPMBHAFEWEORF-UHFFFAOYSA-N 0 1 433.464 5.736 50 10 IKCAMN COc1cc([N+](=O)[O-])cc(CNc2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1O ZINC000036187704 568970681 /nfs/dbraw/zinc/97/06/81/568970681.db2.gz HGDAPRMVRIDUHS-UHFFFAOYSA-N 0 1 447.491 6.027 50 10 IKCAMN O=c1c2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3c3cccnc3)c2occ1-c1ccc(Cl)cc1 ZINC000036569538 569118712 /nfs/dbraw/zinc/11/87/12/569118712.db2.gz GGFIGEDMAZGBAL-HSZRJFAPSA-N 0 1 446.934 5.941 50 10 IKCAMN O=c1c2ccc([O-])c(C[N@H+]3CCCC[C@@H]3c3cccnc3)c2occ1-c1ccc(Cl)cc1 ZINC000036569538 569118714 /nfs/dbraw/zinc/11/87/14/569118714.db2.gz GGFIGEDMAZGBAL-HSZRJFAPSA-N 0 1 446.934 5.941 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000027520695 569218307 /nfs/dbraw/zinc/21/83/07/569218307.db2.gz QICOTCQIKHVHRZ-OEAKJJBVSA-N 0 1 443.572 5.691 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[N@H+]2CCCC[C@H]2C)c1[O-] ZINC000011869535 569303122 /nfs/dbraw/zinc/30/31/22/569303122.db2.gz BTPBRWYLFXBRFQ-MRXNPFEDSA-N 0 1 445.563 5.298 50 10 IKCAMN CCCC[N@@H+](C)Cc1c([O-])ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc21 ZINC000019793043 569329436 /nfs/dbraw/zinc/32/94/36/569329436.db2.gz NJPHICWAMABCMM-UHFFFAOYSA-N 0 1 449.469 6.104 50 10 IKCAMN CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4)c3C)C(=O)NC2=S)cc1 ZINC000020192386 569355827 /nfs/dbraw/zinc/35/58/27/569355827.db2.gz RYPGBBNCWOMHLF-HAHDFKILSA-N 0 1 443.572 5.637 50 10 IKCAMN COc1ccccc1-c1c2oc3c(ccc(O)c3O)c2nc2c1c(=O)[nH]n2C1CCCC1 ZINC000095475593 569372764 /nfs/dbraw/zinc/37/27/64/569372764.db2.gz HNRRKOJQAJOGOM-UHFFFAOYSA-N 0 1 431.448 5.238 50 10 IKCAMN COc1ccc(-c2c(C)c3ccc([O-])c(C[N@@H+](C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008769004 569475026 /nfs/dbraw/zinc/47/50/26/569475026.db2.gz MHASVPYIKQZVJJ-UHFFFAOYSA-N 0 1 445.515 5.123 50 10 biogenic IKCAMN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000008920001 569486483 /nfs/dbraw/zinc/48/64/83/569486483.db2.gz CONJMRGDCCHTBY-YPMLDQLKSA-N 0 1 439.408 6.731 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[N@H+]2CCCC(C)(C)C2)c1[O-] ZINC000008964574 569491252 /nfs/dbraw/zinc/49/12/52/569491252.db2.gz IUFYMYYNJLQFDK-UHFFFAOYSA-N 0 1 445.563 5.237 50 10 biogenic IKCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000001182376 132238841 /nfs/dbraw/zinc/23/88/41/132238841.db2.gz WPRTXKVCDFDGCQ-RVDMUPIBSA-N 0 1 426.856 5.411 50 10 IKCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000001310318 132241345 /nfs/dbraw/zinc/24/13/45/132241345.db2.gz QUUZEPZSWHOPJD-BOPFTXTBSA-N 0 1 426.856 5.411 50 10 IKCAMN CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4)c3C)C(=O)NC2=S)cc1 ZINC000008914574 132297949 /nfs/dbraw/zinc/29/79/49/132297949.db2.gz RYPGBBNCWOMHLF-HZHRSRAPSA-N 0 1 443.572 5.637 50 10 IKCAMN CC1=NN(c2ccccc2)C(=O)/C1=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(C)cc1 ZINC000036033798 520897281 /nfs/dbraw/zinc/89/72/81/520897281.db2.gz ZIZQJDWOFVLIMI-QULUYXLPSA-N 0 1 439.471 5.499 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000000640835 555518429 /nfs/dbraw/zinc/51/84/29/555518429.db2.gz WACOCERNFYTPNM-DEDYPNTBSA-N 0 1 439.298 5.034 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2c(Cl)cccc2Cl)c1 ZINC000000640822 555518457 /nfs/dbraw/zinc/51/84/57/555518457.db2.gz MDATXUDGEVVEJN-QGOAFFKASA-N 0 1 439.298 5.034 50 10 IKCAMN CCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100209384 555703766 /nfs/dbraw/zinc/70/37/66/555703766.db2.gz WUSADDIIJHYBTB-RGEXLXHISA-N 0 1 431.517 5.310 50 10 IKCAMN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccc(C)cc3)c1=O)CCCCC2 ZINC000008387476 556162742 /nfs/dbraw/zinc/16/27/42/556162742.db2.gz RVEYWVSGAXSZJH-RGEXLXHISA-N 0 1 437.565 5.221 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000013898137 556330281 /nfs/dbraw/zinc/33/02/81/556330281.db2.gz UHQDJRULVUPMAE-UNOMPAQXSA-N 0 1 439.298 5.034 50 10 IKCAMN Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CC=C(c3ccccc3)CC2)c1[O-] ZINC000013059091 556450035 /nfs/dbraw/zinc/45/00/35/556450035.db2.gz SYRKHGRPLWNISC-UHFFFAOYSA-N 0 1 448.566 6.395 50 10 IKCAMN O=C1/C(=C\c2cc(Br)cc(Cl)c2O)SC(=S)N1Cc1ccccc1 ZINC000015011883 556483432 /nfs/dbraw/zinc/48/34/32/556483432.db2.gz MEBSIBKKJYGWIC-VGOFMYFVSA-N 0 1 440.771 5.210 50 10 IKCAMN CC(C)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc12 ZINC000033717633 556626466 /nfs/dbraw/zinc/62/64/66/556626466.db2.gz HZOBDRWPYAWISP-UYRXBGFRSA-N 0 1 448.519 5.685 50 10 IKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCC(C)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182637 556722619 /nfs/dbraw/zinc/72/26/19/556722619.db2.gz GPRDCXZIZHSSOZ-UHFFFAOYSA-N 0 1 426.944 5.893 50 10 IKCAMN Cc1cc(C(=O)[C@H](C)Sc2nc(C3CC3)n[nH]2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000011275458 557032997 /nfs/dbraw/zinc/03/29/97/557032997.db2.gz YFDNSPBFDSUDFW-ZDUSSCGKSA-N 0 1 432.496 5.055 50 10 IKCAMN Cc1cc(C(=O)[C@H](C)Sc2n[nH]c(C3CC3)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000011275458 557033001 /nfs/dbraw/zinc/03/30/01/557033001.db2.gz YFDNSPBFDSUDFW-ZDUSSCGKSA-N 0 1 432.496 5.055 50 10 IKCAMN Cc1cc(C(=O)[C@@H](C)Sc2nc(C3CC3)n[nH]2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000011275455 557033138 /nfs/dbraw/zinc/03/31/38/557033138.db2.gz YFDNSPBFDSUDFW-CYBMUJFWSA-N 0 1 432.496 5.055 50 10 IKCAMN Cc1cc(C(=O)[C@@H](C)Sc2n[nH]c(C3CC3)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000011275455 557033140 /nfs/dbraw/zinc/03/31/40/557033140.db2.gz YFDNSPBFDSUDFW-CYBMUJFWSA-N 0 1 432.496 5.055 50 10 IKCAMN [O-]c1c(Br)cc(Br)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000023279928 557081781 /nfs/dbraw/zinc/08/17/81/557081781.db2.gz ALSOWWDWZNMFGK-UHFFFAOYSA-N 0 1 441.138 5.346 50 10 IKCAMN [O-]c1c(Br)cc(Br)cc1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000023279928 557081782 /nfs/dbraw/zinc/08/17/82/557081782.db2.gz ALSOWWDWZNMFGK-UHFFFAOYSA-N 0 1 441.138 5.346 50 10 IKCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1cccc(OCc2cccc(F)c2)c1 ZINC000033313370 557098338 /nfs/dbraw/zinc/09/83/38/557098338.db2.gz XVEFAHOJFHNJSZ-STZFKDTASA-N 0 1 432.476 5.076 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000033332248 557117600 /nfs/dbraw/zinc/11/76/00/557117600.db2.gz PBPKAYPEINPQMU-UNOMPAQXSA-N 0 1 439.298 5.034 50 10 IKCAMN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4C)C3=O)o2)cc1 ZINC000033334455 557119002 /nfs/dbraw/zinc/11/90/02/557119002.db2.gz DHMSNEDKEGYFFS-UYRXBGFRSA-N 0 1 430.485 5.129 50 10 IKCAMN CN1C(=O)NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C1=O ZINC000033343247 557121960 /nfs/dbraw/zinc/12/19/60/557121960.db2.gz RIHXDGFQTGFDHI-QJOMJCCJSA-N 0 1 447.494 5.743 50 10 IKCAMN Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000033343385 557122320 /nfs/dbraw/zinc/12/23/20/557122320.db2.gz HFWFPZLTYQMKJC-HZHRSRAPSA-N 0 1 436.515 5.462 50 10 IKCAMN Cc1ccc(NC(=O)c2c3c(sc2NS(=O)(=O)c2ccc(C)cc2)CCCC3)cc1 ZINC000018173764 557245597 /nfs/dbraw/zinc/24/55/97/557245597.db2.gz KRSUOCFVFPDRDP-UHFFFAOYSA-N 0 1 440.590 5.297 50 10 IKCAMN CCOC(=O)c1c(N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)sc2c1CCCC2 ZINC000101112492 557256212 /nfs/dbraw/zinc/25/62/12/557256212.db2.gz ICEAPJRSKQAHBI-SFQUDFHCSA-N 0 1 443.956 5.176 50 10 IKCAMN CCOC(=O)c1c(N=Cc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)sc2c1CCCC2 ZINC000100500786 557262420 /nfs/dbraw/zinc/26/24/20/557262420.db2.gz BWLNDJAKXONLHO-ATVHPVEESA-N 0 1 443.956 5.176 50 10 IKCAMN O=C1c2ccccc2-c2ccc(-c3nc(-c4ccc(O)c(O)c4)[nH]c3-c3ccccc3)cc21 ZINC000000827349 557270786 /nfs/dbraw/zinc/27/07/86/557270786.db2.gz JQCQZMHCZNUUDM-UHFFFAOYSA-N 0 1 430.463 6.033 50 10 IKCAMN O=C1C(=CNc2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccc(OC(F)(F)F)cc1 ZINC000100409019 557402058 /nfs/dbraw/zinc/40/20/58/557402058.db2.gz FIJNFDHGRWEUGQ-NTEUORMPSA-N 0 1 449.738 5.500 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000033621085 557424150 /nfs/dbraw/zinc/42/41/50/557424150.db2.gz GHPSWXBCDQINGO-DEDYPNTBSA-N 0 1 425.529 5.421 50 10 IKCAMN COc1ccccc1-c1c(=O)c2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c2oc1C(F)(F)F ZINC000000946473 562919726 /nfs/dbraw/zinc/91/97/26/562919726.db2.gz HJLUWROVCFUBNV-AWEZNQCLSA-N 0 1 447.453 5.567 50 10 IKCAMN C[N@@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc21 ZINC000001778909 562924697 /nfs/dbraw/zinc/92/46/97/562924697.db2.gz FMNVZXJQKLMQJD-UHFFFAOYSA-N 0 1 439.433 5.816 50 10 IKCAMN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)cc1 ZINC000019792868 563022999 /nfs/dbraw/zinc/02/29/99/563022999.db2.gz KHWDWMQAZPISJY-OAHLLOKOSA-N 0 1 447.453 5.993 50 10 IKCAMN CC(C)Oc1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C(C)C)cc1 ZINC000085876067 568838178 /nfs/dbraw/zinc/83/81/78/568838178.db2.gz AFTZQBLMDCEOME-UHFFFAOYSA-N 0 1 433.464 5.070 50 10 biogenic IKCAMN CCCC[N@@H+](C)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000001770992 568906071 /nfs/dbraw/zinc/90/60/71/568906071.db2.gz DDDLJALEPPQOIV-UHFFFAOYSA-N 0 1 439.861 6.070 50 10 biogenic IKCAMN O=c1c2ccc([O-])c(C[NH+](Cc3ccccc3)Cc3ccccc3)c2occ1-c1ccccc1 ZINC000054219545 568926963 /nfs/dbraw/zinc/92/69/63/568926963.db2.gz BJCDAVFTHUQPDX-UHFFFAOYSA-N 0 1 447.534 6.368 50 10 biogenic IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000009233516 569294719 /nfs/dbraw/zinc/29/47/19/569294719.db2.gz GPGRJNRGDXNHRD-OAHLLOKOSA-N 0 1 434.561 5.570 50 10 IKCAMN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N([C@@H](C)c3ccccc3)C2=O)o1 ZINC000020238466 569357503 /nfs/dbraw/zinc/35/75/03/569357503.db2.gz SDSPCQIJGZJSFK-HYTQYMIGSA-N 0 1 445.431 5.227 50 10 IKCAMN COc1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCC2)cc1 ZINC000095477854 569373385 /nfs/dbraw/zinc/37/33/85/569373385.db2.gz AIRCXSCRYNZKGB-UHFFFAOYSA-N 0 1 431.448 5.238 50 10 IKCAMN Cc1cc(C(=O)CSc2nc(C(C)C)n[nH]2)c(C)n1-c1ccc(Br)cc1 ZINC000002644471 569413992 /nfs/dbraw/zinc/41/39/92/569413992.db2.gz AXHMCQYZQJCGIJ-UHFFFAOYSA-N 0 1 433.375 5.073 50 10 IKCAMN Cc1cc(C(=O)CSc2n[nH]c(C(C)C)n2)c(C)n1-c1ccc(Br)cc1 ZINC000002644471 569413993 /nfs/dbraw/zinc/41/39/93/569413993.db2.gz AXHMCQYZQJCGIJ-UHFFFAOYSA-N 0 1 433.375 5.073 50 10 IKCAMN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000008920008 569486471 /nfs/dbraw/zinc/48/64/71/569486471.db2.gz CONJMRGDCCHTBY-XTZNXHDOSA-N 0 1 439.408 6.731 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008817223 132294869 /nfs/dbraw/zinc/29/48/69/132294869.db2.gz OLJHGXWRAHIUTB-BKUYFWCQSA-N 0 1 449.963 5.299 50 10 IKCAMN CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)NC2=S)cc1 ZINC000009262616 132311513 /nfs/dbraw/zinc/31/15/13/132311513.db2.gz OHVOFPPEONIYGM-ZHZULCJRSA-N 0 1 448.569 5.386 50 10 IKCAMN CN(C)c1ccc([C@H](N2CCCCC2)P(=O)(N2CCCCC2)N2CCCCC2)cc1 ZINC000004187819 555974792 /nfs/dbraw/zinc/97/47/92/555974792.db2.gz WSXIGQHISJGPMG-XMMPIXPASA-N 0 1 432.593 5.402 50 10 IKCAMN COc1cc2c(cc1NC(=O)CSc1nc3ccc(Cl)cc3[nH]1)oc1ccccc12 ZINC000009191545 556253773 /nfs/dbraw/zinc/25/37/73/556253773.db2.gz GQYXWQWDMOWCIU-UHFFFAOYSA-N 0 1 437.908 5.855 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000013896052 556329213 /nfs/dbraw/zinc/32/92/13/556329213.db2.gz WACOCERNFYTPNM-MOSHPQCFSA-N 0 1 439.298 5.034 50 10 IKCAMN CCOc1ccccc1N1CC[NH+](Cc2cc(-c3nc4ccccc4s3)ccc2[O-])CC1 ZINC000015071165 556495752 /nfs/dbraw/zinc/49/57/52/556495752.db2.gz MVHQPVXMTVWLQR-UHFFFAOYSA-N 0 1 445.588 5.390 50 10 IKCAMN COc1ccccc1[C@@H](c1ccc2c(ccc3c(C)cc(=O)oc32)c1[O-])[NH+]1CCCCC1 ZINC000013570840 556522177 /nfs/dbraw/zinc/52/21/77/556522177.db2.gz CVHNTMFQJPDTQC-VWLOTQADSA-N 0 1 429.516 5.544 50 10 IKCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1C ZINC000016312213 556599876 /nfs/dbraw/zinc/59/98/76/556599876.db2.gz ZGUONYVJLQXCMX-BOPFTXTBSA-N 0 1 427.287 5.332 50 10 IKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182733 556722555 /nfs/dbraw/zinc/72/25/55/556722555.db2.gz CYDPVFHMSOSOOP-UHFFFAOYSA-N 0 1 426.944 6.037 50 10 aggregator IKCAMN CCCCN1CCc2cc(C=C3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)ccc21 ZINC000017251576 557043157 /nfs/dbraw/zinc/04/31/57/557043157.db2.gz QFDZYJOYENYHJO-RCCKNPSSSA-N 0 1 433.577 5.138 50 10 IKCAMN Cc1cc(C=C2C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000033305848 557084245 /nfs/dbraw/zinc/08/42/45/557084245.db2.gz RMOVFYFDKAOTRU-UFWORHAWSA-N 0 1 446.334 5.646 50 10 IKCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000000640817 557123842 /nfs/dbraw/zinc/12/38/42/557123842.db2.gz UHQDJRULVUPMAE-XDHOZWIPSA-N 0 1 439.298 5.034 50 10 IKCAMN Oc1ccc2c3nc4n[nH]cc4c(-c4ccc(OCCc5ccccc5)cc4)c3oc2c1O ZINC000218427246 557199057 /nfs/dbraw/zinc/19/90/57/557199057.db2.gz GMXJHEFIZAUOMW-UHFFFAOYSA-N 0 1 437.455 5.557 50 10 IKCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000100502016 557262260 /nfs/dbraw/zinc/26/22/60/557262260.db2.gz AOPWQBCSUXLRKN-GDNBJRDFSA-N 0 1 430.320 5.230 50 10 IKCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000100502623 557262650 /nfs/dbraw/zinc/26/26/50/557262650.db2.gz NXVMSMNOTHUIBK-YBEGLDIGSA-N 0 1 444.347 5.539 50 10 IKCAMN CCNC(=S)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000102489375 557331993 /nfs/dbraw/zinc/33/19/93/557331993.db2.gz AVJMDCFRAVPEOG-XMMPIXPASA-N 0 1 448.636 5.913 50 10 IKCAMN Cc1cc2c(cc1C)N[C@H](c1cc(Cl)cc(Cl)c1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000102493011 557335373 /nfs/dbraw/zinc/33/53/73/557335373.db2.gz XIHRFAHMXWJTOI-OAQYLSRUSA-N 0 1 431.363 7.187 50 10 IKCAMN Cc1cc2c(cc1C)N[C@@H](c1cc(Cl)cc(Cl)c1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000102493006 557335379 /nfs/dbraw/zinc/33/53/79/557335379.db2.gz XIHRFAHMXWJTOI-NRFANRHFSA-N 0 1 431.363 7.187 50 10 IKCAMN CCOC(=O)c1c2c(sc1N=Cc1c(C)[nH]n(-c3ccc(C)cc3)c1=O)CCCCC2 ZINC000102658376 557362023 /nfs/dbraw/zinc/36/20/23/557362023.db2.gz RVEYWVSGAXSZJH-XMHGGMMESA-N 0 1 437.565 5.221 50 10 IKCAMN CCOC(=O)c1c(-c2ccccc2)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100209387 557367483 /nfs/dbraw/zinc/36/74/83/557367483.db2.gz WUSADDIIJHYBTB-XMHGGMMESA-N 0 1 431.517 5.310 50 10 IKCAMN CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100209377 557367513 /nfs/dbraw/zinc/36/75/13/557367513.db2.gz KPPSLOPPLQGBNL-ZHZULCJRSA-N 0 1 445.544 5.619 50 10 IKCAMN CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000102788952 557388126 /nfs/dbraw/zinc/38/81/26/557388126.db2.gz LMCNORUSFYPUTC-HHHXNRCGSA-N 0 1 445.607 6.735 50 10 IKCAMN CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000102788951 557388192 /nfs/dbraw/zinc/38/81/92/557388192.db2.gz LMCNORUSFYPUTC-MHZLTWQESA-N 0 1 445.607 6.735 50 10 IKCAMN C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1c([O-])ccc2c1oc(N)c(-c1nc3ccccc3s1)c2=O ZINC000002199949 562926282 /nfs/dbraw/zinc/92/62/82/562926282.db2.gz WNYYRVZLSZMJQM-OKILXGFUSA-N 0 1 435.549 5.120 50 10 IKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCCC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008612131 562958974 /nfs/dbraw/zinc/95/89/74/562958974.db2.gz MLIQRPOJJQFUOM-UHFFFAOYSA-N 0 1 432.442 5.704 50 10 aggregator IKCAMN Cc1oc2c(ccc([O-])c2C[N@@H+]2CCCC[C@@H]2C)c(=O)c1-c1ccc(Br)cc1 ZINC000009075555 562966925 /nfs/dbraw/zinc/96/69/25/562966925.db2.gz UTZOOJMZMLLULY-AWEZNQCLSA-N 0 1 442.353 5.611 50 10 IKCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000001187032 568736361 /nfs/dbraw/zinc/73/63/61/568736361.db2.gz UAFAIDWCGKMWBB-NTEUORMPSA-N 0 1 431.231 5.349 50 10 IKCAMN CCOC(=O)c1c(CSc2ccc(OCC)cc2)oc2ccc([O-])c(C[NH+](C)C)c21 ZINC000001253221 568775007 /nfs/dbraw/zinc/77/50/07/568775007.db2.gz KSMUZOUHGIFRMO-UHFFFAOYSA-N 0 1 429.538 5.068 50 10 IKCAMN COc1ccccc1N1C(=O)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)NC1=S ZINC000001287728 568777436 /nfs/dbraw/zinc/77/74/36/568777436.db2.gz JWYBVWCRMPHTKY-ZHZULCJRSA-N 0 1 445.544 5.083 50 10 IKCAMN COc1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000085875746 568838173 /nfs/dbraw/zinc/83/81/73/568838173.db2.gz HKBMUQFABHUAGB-UHFFFAOYSA-N 0 1 445.475 5.216 50 10 biogenic IKCAMN COc1ccccc1-c1c(=O)c2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c2oc1C(F)(F)F ZINC000006162688 568849118 /nfs/dbraw/zinc/84/91/18/568849118.db2.gz VSVRCAWGDWSIPT-AWEZNQCLSA-N 0 1 447.453 5.425 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@H+]2CCCC(C)(C)C2)c1[O-] ZINC000001794013 568908214 /nfs/dbraw/zinc/90/82/14/568908214.db2.gz KPEBBTIKYOWPML-UHFFFAOYSA-N 0 1 448.588 5.960 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@@H+]2CCCC[C@H]2CC)c1[O-] ZINC000002201168 569192369 /nfs/dbraw/zinc/19/23/69/569192369.db2.gz VCRHLVZKHTUHEI-QGZVFWFLSA-N 0 1 448.588 6.102 50 10 IKCAMN CCN(CC)c1ccc(N=Nc2nccs2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000252617731 569197765 /nfs/dbraw/zinc/19/77/65/569197765.db2.gz KZACORBSIVSIEM-UHFFFAOYSA-N 0 1 429.571 5.514 50 10 IKCAMN C[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)coc21 ZINC000002411950 569301074 /nfs/dbraw/zinc/30/10/74/569301074.db2.gz AUOVCKQFQWRSAA-AWEZNQCLSA-N 0 1 444.325 5.428 50 10 IKCAMN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[N@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000011869508 569303113 /nfs/dbraw/zinc/30/31/13/569303113.db2.gz NYPMOHTYSGSIJQ-MRXNPFEDSA-N 0 1 445.563 5.155 50 10 IKCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000002449948 569304861 /nfs/dbraw/zinc/30/48/61/569304861.db2.gz PPBVNMBBBKDIDH-GZTJUZNOSA-N 0 1 441.270 5.120 50 10 IKCAMN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793076 569329405 /nfs/dbraw/zinc/32/94/05/569329405.db2.gz ZWRRQCIOXZGFSS-HNNXBMFYSA-N 0 1 447.453 5.850 50 10 IKCAMN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793086 569329408 /nfs/dbraw/zinc/32/94/08/569329408.db2.gz GSIMDTOMEUREDL-HNNXBMFYSA-N 0 1 447.453 5.850 50 10 IKCAMN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793085 569329455 /nfs/dbraw/zinc/32/94/55/569329455.db2.gz GSIMDTOMEUREDL-OAHLLOKOSA-N 0 1 447.453 5.850 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccc(F)cc1Cl ZINC000095475643 569372793 /nfs/dbraw/zinc/37/27/93/569372793.db2.gz MXKKNSDRSCJCAX-UHFFFAOYSA-N 0 1 427.819 5.488 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1cc(F)c(F)c(F)c1 ZINC000095477275 569373137 /nfs/dbraw/zinc/37/31/37/569373137.db2.gz VEYSKOXPZVMXNN-UHFFFAOYSA-N 0 1 429.354 5.113 50 10 IKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccc(F)c(F)c1F ZINC000095477125 569373239 /nfs/dbraw/zinc/37/32/39/569373239.db2.gz OQTOHPCOWZCZNR-UHFFFAOYSA-N 0 1 429.354 5.113 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717869 569471195 /nfs/dbraw/zinc/47/11/95/569471195.db2.gz ZBNYQXNSNSVCTO-CQSZACIVSA-N 0 1 446.469 5.950 50 10 IKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717869 569471196 /nfs/dbraw/zinc/47/11/96/569471196.db2.gz ZBNYQXNSNSVCTO-CQSZACIVSA-N 0 1 446.469 5.950 50 10 IKCAMN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[NH+]4CCCCC4)c32)cc1Cl ZINC000008844097 569478537 /nfs/dbraw/zinc/47/85/37/569478537.db2.gz MFRWPTJNECYHEA-UHFFFAOYSA-N 0 1 428.916 5.347 50 10 IKCAMN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[N@@H+](C)Cc3ccccc3)c2=O)cc1OC ZINC000009065644 569499683 /nfs/dbraw/zinc/49/96/83/569499683.db2.gz HERFLOACOIJPFO-UHFFFAOYSA-N 0 1 445.515 5.123 50 10 biogenic IKCAMN