smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)=[NH+]C2CCCCC2)CC1 ZINC000013581438 561720099 /nfs/dbraw/zinc/72/00/99/561720099.db2.gz ZKHGXKXTZSVJCE-UHFFFAOYSA-N 2 2 516.517 5.123 1 30 KKEFLP COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273533 561777700 /nfs/dbraw/zinc/77/77/00/561777700.db2.gz OIGKAIXDCSOHFN-QNGWXLTQSA-N 2 2 640.850 7.426 1 30 KKEFLP COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273533 561777702 /nfs/dbraw/zinc/77/77/02/561777702.db2.gz OIGKAIXDCSOHFN-QNGWXLTQSA-N 2 2 640.850 7.426 1 30 KKEFLP COc1ccc([C@@](C#N)(CCCCC[N@@H+]2Cc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275973 561778186 /nfs/dbraw/zinc/77/81/86/561778186.db2.gz KFPYSCPYPALCDC-BHVANESWSA-N 2 2 626.823 7.384 1 30 KKEFLP COc1ccc([C@@](C#N)(CCCCC[N@H+]2Cc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275973 561778188 /nfs/dbraw/zinc/77/81/88/561778188.db2.gz KFPYSCPYPALCDC-BHVANESWSA-N 2 2 626.823 7.384 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c21 ZINC000027090915 561837170 /nfs/dbraw/zinc/83/71/70/561837170.db2.gz YUHUYFZEZWKDKH-BFDOTSBXSA-N 2 2 511.280 6.613 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Br)cc3c(=O)c21 ZINC000027099903 561838557 /nfs/dbraw/zinc/83/85/57/561838557.db2.gz YOWZLMSYAHNWHH-QIBGTUKJSA-N 2 2 520.393 5.780 1 30 KKEFLP C[C@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107009 561840466 /nfs/dbraw/zinc/84/04/66/561840466.db2.gz MTBNWESUUQCKDF-HOTGVXAUSA-N 2 2 500.694 5.831 1 30 KKEFLP C[C@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107009 561840467 /nfs/dbraw/zinc/84/04/67/561840467.db2.gz MTBNWESUUQCKDF-HOTGVXAUSA-N 2 2 500.694 5.831 1 30 KKEFLP CC1=C(CCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)C(=O)c2c(O)cccc2C1=O ZINC000027427311 561858683 /nfs/dbraw/zinc/85/86/83/561858683.db2.gz YTDYDMJOTOCUOY-UHFFFAOYSA-N 2 2 695.216 7.761 1 30 KKEFLP CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4cc[nH+]cc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028127107 561905052 /nfs/dbraw/zinc/90/50/52/561905052.db2.gz HLVUTYRQJVXXMA-AATRIKPKSA-N 2 2 543.027 6.146 1 30 KKEFLP CC[NH+](CC)CCC[C@H](C)NC(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)=[NH+]C ZINC000036284606 562053194 /nfs/dbraw/zinc/05/31/94/562053194.db2.gz OGFKSCGIJWDKGF-IBGZPJMESA-N 2 2 549.529 5.198 1 30 KKEFLP N#Cc1cccc(-c2ccc([C@@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157869 562069814 /nfs/dbraw/zinc/06/98/14/562069814.db2.gz OKZJGDJSXQYNID-JGCGQSQUSA-N 2 2 542.102 7.380 1 30 KKEFLP Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC[NH2+][C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339434 562661578 /nfs/dbraw/zinc/66/15/78/562661578.db2.gz NUPNDTJATGHILB-RTWAWAEBSA-N 2 2 518.477 5.232 1 30 KKEFLP CC/[NH+]=C(\N1CCOCC1)N1CC[NH+](CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1 ZINC000049775570 562679104 /nfs/dbraw/zinc/67/91/04/562679104.db2.gz CKTXRUYJRFXWRI-OMIWLGALSA-N 2 2 672.940 5.086 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053276683 562697109 /nfs/dbraw/zinc/69/71/09/562697109.db2.gz ZRIKPFNXTUUJLL-UHFFFAOYSA-N 2 2 531.582 5.061 1 30 KKEFLP FC(F)(F)c1ccc(C[NH2+][C@@H]2CCCC[C@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074803 562709893 /nfs/dbraw/zinc/70/98/93/562709893.db2.gz LJFMMJXJRLTLPY-WOJBJXKFSA-N 2 2 566.430 7.952 1 30 KKEFLP C=CC1=C(CC)[C@H]2/C=c3\[nH]/c(c(CC)c3CC)=C\C3=[NH+]/C(=C\c4[nH]c(c(CC)c4CC)/C=C/1[NH2+]2)C(=O)C3(CC)CC ZINC000072170162 562730288 /nfs/dbraw/zinc/73/02/88/562730288.db2.gz XBGWONBYRWAOAM-VQQAYMQKSA-N 2 2 550.791 6.244 1 30 KKEFLP CC[NH+](C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[N@@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926987 562802549 /nfs/dbraw/zinc/80/25/49/562802549.db2.gz UZBUAIXFYOARAA-QSJDGAHRSA-N 2 2 752.960 6.331 1 30 KKEFLP CC[NH+](C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[N@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926987 562802550 /nfs/dbraw/zinc/80/25/50/562802550.db2.gz UZBUAIXFYOARAA-QSJDGAHRSA-N 2 2 752.960 6.331 1 30 KKEFLP CC[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[N@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926987 562802551 /nfs/dbraw/zinc/80/25/51/562802551.db2.gz UZBUAIXFYOARAA-QSJDGAHRSA-N 2 2 752.960 6.331 1 30 KKEFLP CC[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[N@@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926987 562802552 /nfs/dbraw/zinc/80/25/52/562802552.db2.gz UZBUAIXFYOARAA-QSJDGAHRSA-N 2 2 752.960 6.331 1 30 KKEFLP COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000096934424 562803870 /nfs/dbraw/zinc/80/38/70/562803870.db2.gz ZVGFTTYSLCFYOM-BFWQTCDMSA-N 2 2 680.846 5.020 1 30 KKEFLP COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000096934424 562803871 /nfs/dbraw/zinc/80/38/71/562803871.db2.gz ZVGFTTYSLCFYOM-BFWQTCDMSA-N 2 2 680.846 5.020 1 30 KKEFLP N=C(Nc1cccc(CO[C@@H](C[NH3+])COCc2cccc(NC(=[NH2+])c3cccs3)c2)c1)c1cccs1 ZINC000098208576 562806007 /nfs/dbraw/zinc/80/60/07/562806007.db2.gz KEUPBLDQGUHFOB-QHCPKHFHSA-N 2 2 519.696 5.345 1 30 in-vitro KKEFLP N=C(Nc1cccc(COC[C@H](C[NH3+])OCc2cccc(NC(=[NH2+])c3cccs3)c2)c1)c1cccs1 ZINC000098208576 562806008 /nfs/dbraw/zinc/80/60/08/562806008.db2.gz KEUPBLDQGUHFOB-QHCPKHFHSA-N 2 2 519.696 5.345 1 30 in-vitro KKEFLP Clc1cccc(NC(Nc2ccccc2Oc2cc(Cl)ccc2Cl)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000169307708 562853933 /nfs/dbraw/zinc/85/39/33/562853933.db2.gz FLINYUMBGBRDKD-UHFFFAOYSA-N 2 2 639.414 10.222 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(Nc2ccc(Cl)cc2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309617 562854422 /nfs/dbraw/zinc/85/44/22/562854422.db2.gz WQPDMCJTQHGULM-ZNTNEXAZSA-N 2 2 654.598 9.102 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3ccccc3)=[NH+]CCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309946 562854539 /nfs/dbraw/zinc/85/45/39/562854539.db2.gz GYWXYNDVAOYFEJ-UHFFFAOYSA-N 2 2 538.051 7.490 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3cccc(Cl)c3)=[NH+]CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309953 562854549 /nfs/dbraw/zinc/85/45/49/562854549.db2.gz NPXGZRNUVGLAFL-UHFFFAOYSA-N 2 2 586.523 8.534 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3ccc(Cl)cc3)=[NH+]CCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309955 562854556 /nfs/dbraw/zinc/85/45/56/562854556.db2.gz XPMDNKKQZJUKAQ-UHFFFAOYSA-N 2 2 572.496 8.144 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)c(C(F)(F)F)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084057 561835794 /nfs/dbraw/zinc/83/57/94/561835794.db2.gz JIVQGCPVIYSJRC-UXWZSNKNSA-N 2 2 510.387 6.325 1 30 KKEFLP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CC[NH+]1CCCC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091227 561837300 /nfs/dbraw/zinc/83/73/00/561837300.db2.gz OHFUBPCYQNMTQC-VGLOAYCVSA-N 2 2 503.952 5.526 1 30 KKEFLP CC[NH+](CC)CC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027097464 561838222 /nfs/dbraw/zinc/83/82/22/561838222.db2.gz XEUYFZSOMOPRFN-QWGNJLLNSA-N 2 2 506.861 6.060 1 30 KKEFLP CC1CC[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[NH+]5CCC(C)CC5)sc4cc3s2)CC1 ZINC000027180691 561841764 /nfs/dbraw/zinc/84/17/64/561841764.db2.gz VFSBIGHDEZLIMA-UHFFFAOYSA-N 2 2 500.694 5.546 1 30 KKEFLP C=CCn1ncc2c1nc(N1CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC1)[nH+]c2NCCC ZINC000027331310 561855019 /nfs/dbraw/zinc/85/50/19/561855019.db2.gz JFSIOZQPRKDSPE-LJAQVGFWSA-N 2 2 551.739 5.332 1 30 KKEFLP CN(C/C(=N\OCC(=[NH2+])NO)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894737 561890218 /nfs/dbraw/zinc/89/02/18/561890218.db2.gz SARPBFWIJDNMRR-KFZUGWGMSA-N 2 2 700.495 6.352 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@@H+]3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604952 562665108 /nfs/dbraw/zinc/66/51/08/562665108.db2.gz JVHITIMLGAKDTF-BFDXNPDZSA-N 2 2 713.879 5.300 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@H+]3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604952 562665109 /nfs/dbraw/zinc/66/51/09/562665109.db2.gz JVHITIMLGAKDTF-BFDXNPDZSA-N 2 2 713.879 5.300 1 30 KKEFLP O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCC2=CC(=O)c3cccc(O)c3C2=O)cc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000049669740 562668152 /nfs/dbraw/zinc/66/81/52/562668152.db2.gz DVLBSXZMDDLMEL-UHFFFAOYSA-N 2 2 681.189 7.371 1 30 KKEFLP C=CCCC[NH2+]C[C@@H]([NH2+]CCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1 ZINC000049745373 562673863 /nfs/dbraw/zinc/67/38/63/562673863.db2.gz OKCSRASCLIHSMK-HSZRJFAPSA-N 2 2 562.350 5.742 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CC[NH2+][C@H](C)C3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053229149 562696666 /nfs/dbraw/zinc/69/66/66/562696666.db2.gz SCVMLTPOIKZIRV-OAQYLSRUSA-N 2 2 531.582 5.107 1 30 KKEFLP COc1ccc2c(c1)nc1occ(Cl)c1c2Nc1ccc(/C(C)=[NH+]/OCCCC[NH+]2CCOCC2)cc1 ZINC000072109997 562721701 /nfs/dbraw/zinc/72/17/01/562721701.db2.gz JQLWEBDKDWOZCO-BIZUNTBRSA-N 2 2 523.033 6.240 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095589520 562774956 /nfs/dbraw/zinc/77/49/56/562774956.db2.gz QJDKSLPODCPDIR-UZJWSWILSA-N 2 2 717.870 6.059 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095589520 562774957 /nfs/dbraw/zinc/77/49/57/562774957.db2.gz QJDKSLPODCPDIR-UZJWSWILSA-N 2 2 717.870 6.059 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095589520 562774958 /nfs/dbraw/zinc/77/49/58/562774958.db2.gz QJDKSLPODCPDIR-UZJWSWILSA-N 2 2 717.870 6.059 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095589520 562774959 /nfs/dbraw/zinc/77/49/59/562774959.db2.gz QJDKSLPODCPDIR-UZJWSWILSA-N 2 2 717.870 6.059 1 30 KKEFLP Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000096934418 562803818 /nfs/dbraw/zinc/80/38/18/562803818.db2.gz RNAUZRKXTSFRFA-VZCXXUHHSA-N 2 2 588.796 5.602 1 30 KKEFLP Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000096934418 562803819 /nfs/dbraw/zinc/80/38/19/562803819.db2.gz RNAUZRKXTSFRFA-VZCXXUHHSA-N 2 2 588.796 5.602 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1 ZINC000101193545 562809798 /nfs/dbraw/zinc/80/97/98/562809798.db2.gz ZHJLSBUOHPRAQK-ZSRZAKKGSA-N 2 2 564.778 6.733 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC2CCCC2)CC1 ZINC000101193545 562809799 /nfs/dbraw/zinc/80/97/99/562809799.db2.gz ZHJLSBUOHPRAQK-ZSRZAKKGSA-N 2 2 564.778 6.733 1 30 KKEFLP C=CC[NH+](CC=C)C1(C)CCC(Nc2c(C(=O)C3CC3)c[nH+]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc32)CC1 ZINC000114038805 562827311 /nfs/dbraw/zinc/82/73/11/562827311.db2.gz LMVSPAUHVJQWIR-UHFFFAOYSA-N 2 2 564.557 8.294 1 30 KKEFLP COc1ccc(N[NH+]=C2C=C(C=Nc3ccc(Oc4cccc(N=CC5=CC(=[NH+]Nc6ccc(OC)cc6)C=C(OC)C5=O)c4)cc3)C(=O)C(OC)=C2)cc1 ZINC000150587959 562845949 /nfs/dbraw/zinc/84/59/49/562845949.db2.gz AYSAOWGDUASNOQ-YKPSVTIPSA-N 2 2 736.785 11.257 1 30 KKEFLP COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)C[NH2+]C34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000150608868 562848205 /nfs/dbraw/zinc/84/82/05/562848205.db2.gz JWNPJLWRAGJJQH-FCXRPNKRSA-N 2 2 750.933 6.886 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@H](O)C[N@@H+]3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000169294088 562852219 /nfs/dbraw/zinc/85/22/19/562852219.db2.gz JVHITIMLGAKDTF-LTTJZRQYSA-N 2 2 713.879 5.300 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@H](O)C[N@H+]3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000169294088 562852220 /nfs/dbraw/zinc/85/22/20/562852220.db2.gz JVHITIMLGAKDTF-LTTJZRQYSA-N 2 2 713.879 5.300 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2ccccc2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309592 562854407 /nfs/dbraw/zinc/85/44/07/562854407.db2.gz UCNXSOSTIKBUNG-UHFFFAOYSA-N 2 2 552.078 7.881 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2ccc(Cl)cc2)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309600 562854410 /nfs/dbraw/zinc/85/44/10/562854410.db2.gz CMELEHKBWQXIPX-UHFFFAOYSA-N 2 2 572.496 8.144 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2cccc(Cl)c2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309596 562854425 /nfs/dbraw/zinc/85/44/25/562854425.db2.gz MEWXTULODCRORX-UHFFFAOYSA-N 2 2 586.523 8.534 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3ccccc3)=[NH+]CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309959 562854590 /nfs/dbraw/zinc/85/45/90/562854590.db2.gz ZUVKTCPSXIYTFC-WJTDDFOZSA-N 2 2 620.153 8.448 1 30 KKEFLP CCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CC[NH+](C)CC3)ccc21 ZINC000169331384 562858969 /nfs/dbraw/zinc/85/89/69/562858969.db2.gz MMQSKDAYODRSJK-UHFFFAOYSA-N 2 2 516.774 7.889 1 30 KKEFLP Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1CC[NH+](C)CC1)C(=O)C(=O)C3C(C)C)c(C=NN1CC[NH+](C)CC1)c(O)c(O)c2C(C)C ZINC000473243988 562904860 /nfs/dbraw/zinc/90/48/60/562904860.db2.gz HLYFXTVNUYKAOJ-BYIQOWEDSA-N 2 2 712.892 5.475 1 30 KKEFLP Brc1ccc([C@H](CCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]c[nH+]2)c2ccccn2)cc1 ZINC000026179900 561771502 /nfs/dbraw/zinc/77/15/02/561771502.db2.gz NMVXWWTWMJPNFV-VWLOTQADSA-N 2 2 517.475 5.780 1 30 KKEFLP Brc1ccc([C@H](CCNC(Nc2ccccc2)=[NH+]CCCc2c[nH+]c[nH]2)c2ccccn2)cc1 ZINC000026179900 561771504 /nfs/dbraw/zinc/77/15/04/561771504.db2.gz NMVXWWTWMJPNFV-VWLOTQADSA-N 2 2 517.475 5.780 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555393 561869379 /nfs/dbraw/zinc/86/93/79/561869379.db2.gz LFGRTEFPFZAVNT-GEGMDHQYSA-N 2 2 697.548 7.138 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555393 561869381 /nfs/dbraw/zinc/86/93/81/561869381.db2.gz LFGRTEFPFZAVNT-GEGMDHQYSA-N 2 2 697.548 7.138 1 30 KKEFLP CC1(C)CCC(C)(C)[NH+]=C(NN=Cc2c3ccccc3c(C=NNC3=[NH+]C(C)(C)CCC(C)(C)N3)c3ccccc23)N1 ZINC000027560201 561870509 /nfs/dbraw/zinc/87/05/09/561870509.db2.gz QLNNXAHTVIDDCW-JTOYJDTJSA-N 2 2 566.798 6.433 1 30 KKEFLP CN(C/C(=N\OCc1c[nH]c[nH+]1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888744 561889722 /nfs/dbraw/zinc/88/97/22/561889722.db2.gz IKHGNAJUVAULNG-MXJFGAHCSA-N 2 2 708.518 7.319 1 30 KKEFLP CN(C/C(=N\OCc1c[nH+]c[nH]1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888744 561889724 /nfs/dbraw/zinc/88/97/24/561889724.db2.gz IKHGNAJUVAULNG-MXJFGAHCSA-N 2 2 708.518 7.319 1 30 KKEFLP CCOc1cc2ncc(C#N)c(Nc3ccc(Cn4cc[nH+]c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028116917 561903921 /nfs/dbraw/zinc/90/39/21/561903921.db2.gz QDRWCBFRDFJYSO-AATRIKPKSA-N 2 2 530.032 5.203 1 30 KKEFLP Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(N2CC[NH+](C)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028337431 561913580 /nfs/dbraw/zinc/91/35/80/561913580.db2.gz IGAKJJAQQCFWMA-LJAQVGFWSA-N 2 2 571.607 5.302 1 30 KKEFLP ON=C1c2cc(OCC[NH+]3CCCCC3)c(Cl)cc2-c2cc(Cl)c(OCC[NH+]3CCCCC3)cc21 ZINC000031848014 562036436 /nfs/dbraw/zinc/03/64/36/562036436.db2.gz XVIPJUICRVVBHE-UHFFFAOYSA-N 2 2 518.485 5.930 1 30 KKEFLP CC[NH+](CC)CCC[C@H](C)[NH+]=C(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)NC(C)C ZINC000036284586 562053137 /nfs/dbraw/zinc/05/31/37/562053137.db2.gz GOXFSBYYVFRCOC-NRFANRHFSA-N 2 2 577.583 5.976 1 30 KKEFLP N#Cc1cccc(-c2ccc([C@@H](CCc3[nH]c4cc(C(F)(F)F)c(F)cc4[nH+]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157875 562069714 /nfs/dbraw/zinc/06/97/14/562069714.db2.gz XVDPLVQVGSHOLM-SSEXGKCCSA-N 2 2 596.672 8.888 1 30 KKEFLP N#Cc1cccc(-c2ccc([C@H](CCc3[nH]c4cc(C(F)(F)F)c(F)cc4[nH+]3)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000038157874 562069720 /nfs/dbraw/zinc/06/97/20/562069720.db2.gz XVDPLVQVGSHOLM-PMERELPUSA-N 2 2 596.672 8.888 1 30 KKEFLP [NH2+]=C(NN=Cc1c2ccccc2c(C=NNC(=[NH2+])N[C@H]2CCc3ccccc32)c2ccccc12)N[C@@H]1CCc2ccccc21 ZINC000043967918 562651362 /nfs/dbraw/zinc/65/13/62/562651362.db2.gz CXUOKBBGFCGVFQ-WOEMVCFQSA-N 2 2 578.724 6.264 1 30 KKEFLP Cc1cc(OCCC[NH+]2CCN(CC[NH+]3CCOCC3)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000049639139 562667670 /nfs/dbraw/zinc/66/76/70/562667670.db2.gz UYAHGNZWZUQOLN-UHFFFAOYSA-N 2 2 694.660 5.141 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CCC[N@@H+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053226483 562696525 /nfs/dbraw/zinc/69/65/25/562696525.db2.gz PTHOPDLXQDYKMY-UHFFFAOYSA-N 2 2 545.609 5.451 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CCC[N@H+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053226483 562696526 /nfs/dbraw/zinc/69/65/26/562696526.db2.gz PTHOPDLXQDYKMY-UHFFFAOYSA-N 2 2 545.609 5.451 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCC[NH+]4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCC[N@@H+]4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1 ZINC000095590348 562775275 /nfs/dbraw/zinc/77/52/75/562775275.db2.gz KSUCZTJZFOROGX-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCC[NH+]4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCC[N@H+]4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1 ZINC000095590348 562775276 /nfs/dbraw/zinc/77/52/76/562775276.db2.gz KSUCZTJZFOROGX-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCC[N@@H+]4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCC[NH+]4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1 ZINC000095590348 562775277 /nfs/dbraw/zinc/77/52/77/562775277.db2.gz KSUCZTJZFOROGX-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)C[C@H]3C[C@H]4CCC[N@H+]4[C@]34C(=O)Nc3ccccc34)C[C@@]3(C[C@H]4CCC[NH+]4[C@@]34C(=O)Nc3ccccc34)C2=O)cc1 ZINC000095590348 562775278 /nfs/dbraw/zinc/77/52/78/562775278.db2.gz KSUCZTJZFOROGX-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592550 562775926 /nfs/dbraw/zinc/77/59/26/562775926.db2.gz VONAWRRNWCSFFR-QVLSZIRFSA-N 2 2 702.255 5.559 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592550 562775927 /nfs/dbraw/zinc/77/59/27/562775927.db2.gz VONAWRRNWCSFFR-QVLSZIRFSA-N 2 2 702.255 5.559 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592550 562775928 /nfs/dbraw/zinc/77/59/28/562775928.db2.gz VONAWRRNWCSFFR-QVLSZIRFSA-N 2 2 702.255 5.559 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592550 562775929 /nfs/dbraw/zinc/77/59/29/562775929.db2.gz VONAWRRNWCSFFR-QVLSZIRFSA-N 2 2 702.255 5.559 1 30 KKEFLP C=C(C)[C@@H]1CC[C@]2(COC(=O)C[NH3+])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096903161 562797842 /nfs/dbraw/zinc/79/78/42/562797842.db2.gz IPVDGBUBNJTZPD-QOMFFSOSSA-N 2 2 556.832 6.016 1 30 KKEFLP C[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934428 562803903 /nfs/dbraw/zinc/80/39/03/562803903.db2.gz HPKUPTMZSBGTGE-REJZOPRKSA-N 2 2 629.632 6.292 1 30 KKEFLP C[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934428 562803904 /nfs/dbraw/zinc/80/39/04/562803904.db2.gz HPKUPTMZSBGTGE-REJZOPRKSA-N 2 2 629.632 6.292 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000101277622 562810162 /nfs/dbraw/zinc/81/01/62/562810162.db2.gz JIVQGCPVIYSJRC-ARTKAYIYSA-N 2 2 510.387 6.737 1 30 KKEFLP C=CCn1c(C)[nH+]c2cc(Nc3nc(Nc4ccc5[nH+]c(C)n(CC=C)c5c4)nc4ccccc43)ccc21 ZINC000103260281 562821132 /nfs/dbraw/zinc/82/11/32/562821132.db2.gz WKDACMAZEJNPMW-UHFFFAOYSA-N 2 2 500.610 6.805 1 30 KKEFLP Clc1ccc2c(NCC[NH+]=C(Nc3ccccc3)Nc3ccccc3Oc3cc(Cl)ccc3Cl)cc[nH+]c2c1 ZINC000169307703 562853941 /nfs/dbraw/zinc/85/39/41/562853941.db2.gz MDPYPDNTYRPQJW-UHFFFAOYSA-N 2 2 576.915 8.789 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@H](O)C[N@@H+]3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000195244813 562871582 /nfs/dbraw/zinc/87/15/82/562871582.db2.gz JVHITIMLGAKDTF-LJYGITCBSA-N 2 2 713.879 5.300 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@H](O)C[N@H+]3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000195244813 562871583 /nfs/dbraw/zinc/87/15/83/562871583.db2.gz JVHITIMLGAKDTF-LJYGITCBSA-N 2 2 713.879 5.300 1 30 KKEFLP C[NH+]1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474607102 562905401 /nfs/dbraw/zinc/90/54/01/562905401.db2.gz JMLTVAXOUXZBDG-RNAHPLFWSA-N 2 2 626.179 5.386 1 30 KKEFLP COc1cc(/C=C2\CCC/C(=C\c3ccc(OCCCn4cc[nH+]c4)c(OC)c3)C2=O)ccc1OCCCn1cc[nH+]c1 ZINC000653755600 562910856 /nfs/dbraw/zinc/91/08/56/562910856.db2.gz FYYKYUPAJYFPBQ-IABPKXMJSA-N 2 2 582.701 6.255 1 30 KKEFLP CC1=C(CCCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O ZINC000003955198 561690787 /nfs/dbraw/zinc/69/07/87/561690787.db2.gz JUPUAJFKGWMQKY-UHFFFAOYSA-N 2 2 693.244 8.446 1 30 KKEFLP O=C(C[NH+]1CCC(c2ccccc2)CC1)Nc1nc2cc3nc(NC(=O)C[NH+]4CCC(c5ccccc5)CC4)sc3cc2s1 ZINC000027182959 561841966 /nfs/dbraw/zinc/84/19/66/561841966.db2.gz LBXWLQLERBQCBM-UHFFFAOYSA-N 2 2 624.836 7.841 1 30 KKEFLP CC[NH+](CC)CC(=O)Nc1nc2c(s1)c1nc(NC(=O)C[NH+](CC)CC)sc1c(OC)c2Cl ZINC000027186403 561842715 /nfs/dbraw/zinc/84/27/15/561842715.db2.gz PKVNBZMTGQBLLC-UHFFFAOYSA-N 2 2 513.089 5.428 1 30 KKEFLP C/C(=N\O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000027549431 561867614 /nfs/dbraw/zinc/86/76/14/561867614.db2.gz YTURRWDPRGECNY-LBYSXPAKSA-N 2 2 503.430 5.083 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555395 561869388 /nfs/dbraw/zinc/86/93/88/561869388.db2.gz LFGRTEFPFZAVNT-YNCDYFNQSA-N 2 2 697.548 7.138 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027555395 561869390 /nfs/dbraw/zinc/86/93/90/561869390.db2.gz LFGRTEFPFZAVNT-YNCDYFNQSA-N 2 2 697.548 7.138 1 30 KKEFLP [NH2+]=C(NCc1ccccc1)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NCc2ccccc2)c2ccccc12 ZINC000027562367 561871051 /nfs/dbraw/zinc/87/10/51/561871051.db2.gz SWKWNIYQHGYNBC-DITNJDIQSA-N 2 2 526.648 5.289 1 30 KKEFLP CN(C/C(=N\OCc1c[nH]c[nH+]1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888737 561889733 /nfs/dbraw/zinc/88/97/33/561889733.db2.gz IKHGNAJUVAULNG-BTYQQBFDSA-N 2 2 708.518 7.319 1 30 KKEFLP CN(C/C(=N\OCc1c[nH+]c[nH]1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888737 561889734 /nfs/dbraw/zinc/88/97/34/561889734.db2.gz IKHGNAJUVAULNG-BTYQQBFDSA-N 2 2 708.518 7.319 1 30 KKEFLP C[C@@H](O[C@H]1CC[C@@H]([N@H+](C)CC(=O)N2CC[NH+](C)CC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324391 562055325 /nfs/dbraw/zinc/05/53/25/562055325.db2.gz DQBXATGXVPKBRP-BGVKPSKSSA-N 2 2 589.596 5.962 1 30 KKEFLP C[C@@H](O[C@H]1CC[C@@H]([N@@H+](C)CC(=O)N2CC[NH+](C)CC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036324391 562055326 /nfs/dbraw/zinc/05/53/26/562055326.db2.gz DQBXATGXVPKBRP-BGVKPSKSSA-N 2 2 589.596 5.962 1 30 KKEFLP N#Cc1cccc(-c2ccc(C3([NH2+]CC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157917 562069883 /nfs/dbraw/zinc/06/98/83/562069883.db2.gz LYRXVDROYYSQFE-UHFFFAOYSA-N 2 2 564.627 6.845 1 30 KKEFLP Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCC[NH+]2CCC([NH+]3CCCC3)CC2)cc1 ZINC000040972543 562086959 /nfs/dbraw/zinc/08/69/59/562086959.db2.gz FLWBAZOREVFEAD-UHFFFAOYSA-N 2 2 520.681 6.093 1 30 KKEFLP O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3cccc(O)c3C2=O)cc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000049669641 562668128 /nfs/dbraw/zinc/66/81/28/562668128.db2.gz QZIQXUJICKOVSY-UHFFFAOYSA-N 2 2 695.216 7.761 1 30 KKEFLP FC(F)(F)c1ccc(C(F)(F)F)c(C[NH2+][C@@H]2CCCC[C@@H]2[NH2+]Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074805 562709887 /nfs/dbraw/zinc/70/98/87/562709887.db2.gz ZUGYVWUZHPCOAF-BGYRXZFFSA-N 2 2 566.430 7.952 1 30 KKEFLP C[NH2+]CC(=O)OCc1c(F)cccc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095536620 562753989 /nfs/dbraw/zinc/75/39/89/562753989.db2.gz DATJRULJAATFNZ-UARJTGKKSA-N 2 2 734.781 5.329 1 30 KKEFLP CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612491 562785557 /nfs/dbraw/zinc/78/55/57/562785557.db2.gz FJYRRWFGALLYHX-DBNCYFHOSA-N 2 2 824.963 5.277 1 30 KKEFLP C[N@@H+]1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934232 562803770 /nfs/dbraw/zinc/80/37/70/562803770.db2.gz TTYXSPHJZDKSGX-WUYLRVBJSA-N 2 2 572.800 5.109 1 30 KKEFLP C[N@H+]1C[C@@H](c2cccs2)[C@@]2(CCC/C(=C\c3cccs3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934232 562803771 /nfs/dbraw/zinc/80/37/71/562803771.db2.gz TTYXSPHJZDKSGX-WUYLRVBJSA-N 2 2 572.800 5.109 1 30 KKEFLP CO/C(=N/C#N)N1CCC(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)[nH+]c4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193539 562809778 /nfs/dbraw/zinc/80/97/78/562809778.db2.gz BIPSHORDJPUBNF-BBNFOJLBSA-N 2 2 510.686 5.420 1 30 KKEFLP CO/C(=N/C#N)N1CCC(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)[nH+]c4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193539 562809779 /nfs/dbraw/zinc/80/97/79/562809779.db2.gz BIPSHORDJPUBNF-BBNFOJLBSA-N 2 2 510.686 5.420 1 30 KKEFLP COc1ccc2c(c1)[nH]c1c2cc(/C=[NH+]/CCCNc2c3ccccc3[nH+]c3c2CCCC3)c(O)c1CC=C(C)C ZINC000103238995 562819279 /nfs/dbraw/zinc/81/92/79/562819279.db2.gz CTJAAWWQYIKUKG-QLQYKETESA-N 2 2 546.715 7.892 1 30 KKEFLP Cc1c2c(c(C)c(C)c1S(=O)(=O)NC(=[NH2+])NCCC[C@H]1C(=O)N(Cc3ccccc3)C[C@@H](CCc3ccccc3)[N@H+]1Cc1ccccc1)OC(C)(C)C2 ZINC000150610116 562848316 /nfs/dbraw/zinc/84/83/16/562848316.db2.gz UWYSHGYCBOHTAU-ZUBDYPCQSA-N 2 2 735.995 6.613 1 30 KKEFLP Clc1cccc(NC(Nc2ccccc2Oc2cc(Cl)ccc2Cl)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000169307707 562853914 /nfs/dbraw/zinc/85/39/14/562853914.db2.gz SJUBDPRJWNKMDW-UHFFFAOYSA-N 2 2 625.387 9.832 1 30 KKEFLP Clc1cccc(NC(Nc2ccccc2Oc2cc(Cl)ccc2Cl)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000169307706 562853944 /nfs/dbraw/zinc/85/39/44/562853944.db2.gz INLNNXHOXGZSJE-UHFFFAOYSA-N 2 2 611.360 9.442 1 30 KKEFLP Clc1ccc2c(NCCC[NH+]=C(Nc3ccccc3)Nc3ccc(Oc4cc(Cl)ccc4Cl)cc3)cc[nH+]c2c1 ZINC000169309934 562854527 /nfs/dbraw/zinc/85/45/27/562854527.db2.gz ZSONZSUPWQLGDG-UHFFFAOYSA-N 2 2 590.942 9.179 1 30 KKEFLP C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@H](Cn2c(CC)[nH+]c3ccccc32)c2ccccc2)CC1 ZINC000026838352 561825064 /nfs/dbraw/zinc/82/50/64/561825064.db2.gz RBVAVRHWTOQOLQ-SSEXGKCCSA-N 2 2 550.747 7.062 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1Cc1ccccc1 ZINC000027083086 561835614 /nfs/dbraw/zinc/83/56/14/561835614.db2.gz VMTNTZGBFLCYSL-IPJFFORSSA-N 2 2 566.960 7.428 1 30 KKEFLP CCCC[NH2+][C@H](CC)C[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083883 561835836 /nfs/dbraw/zinc/83/58/36/561835836.db2.gz GGZVITLYEKFQHE-FWAWHQTPSA-N 2 2 518.916 7.176 1 30 KKEFLP CCCC[NH2+][C@H](CC)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083893 561835870 /nfs/dbraw/zinc/83/58/70/561835870.db2.gz GGZVITLYEKFQHE-HBGMIUPDSA-N 2 2 518.916 7.176 1 30 KKEFLP Oc1c(F)cc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000027877424 561888806 /nfs/dbraw/zinc/88/88/06/561888806.db2.gz ASCFLSSLOPRLGI-UHFFFAOYSA-N 2 2 626.613 6.536 1 30 KKEFLP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](Cc2nc4cc(Cl)c(F)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351837 562059443 /nfs/dbraw/zinc/05/94/43/562059443.db2.gz AKISUPSPJIOWRG-XIFFEERXSA-N 2 2 554.113 7.115 1 30 KKEFLP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](Cc2nc4cc(Cl)c(F)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351837 562059444 /nfs/dbraw/zinc/05/94/44/562059444.db2.gz AKISUPSPJIOWRG-XIFFEERXSA-N 2 2 554.113 7.115 1 30 KKEFLP N#Cc1cccc(-c2ccc([C@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157868 562069735 /nfs/dbraw/zinc/06/97/35/562069735.db2.gz OKZJGDJSXQYNID-YTTGMZPUSA-N 2 2 542.102 7.380 1 30 KKEFLP N#Cc1cccc(-c2ccc([C@@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157867 562069821 /nfs/dbraw/zinc/06/98/21/562069821.db2.gz IFIJZCFVDUUXOH-WJOKGBTCSA-N 2 2 528.075 6.847 1 30 KKEFLP COCC1=[NH+]C(C)=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N1CCCCC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000049899094 562693035 /nfs/dbraw/zinc/69/30/35/562693035.db2.gz LPTPYTCKPRTUIS-SSEXGKCCSA-N 2 2 564.677 5.541 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053295464 562697342 /nfs/dbraw/zinc/69/73/42/562697342.db2.gz UVJWKUDYNQQVDM-UHFFFAOYSA-N 2 2 559.636 5.840 1 30 KKEFLP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CC[NH+]3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921806 562738840 /nfs/dbraw/zinc/73/88/40/562738840.db2.gz IDCBXBPZTIGYLV-SXOMAYOGSA-N 2 2 602.791 6.479 1 30 KKEFLP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CC[NH+]3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921806 562738841 /nfs/dbraw/zinc/73/88/41/562738841.db2.gz IDCBXBPZTIGYLV-SXOMAYOGSA-N 2 2 602.791 6.479 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[NH+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095591001 562775482 /nfs/dbraw/zinc/77/54/82/562775482.db2.gz JLNJZGPYRYXGAE-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[NH+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095591001 562775483 /nfs/dbraw/zinc/77/54/83/562775483.db2.gz JLNJZGPYRYXGAE-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095591001 562775484 /nfs/dbraw/zinc/77/54/84/562775484.db2.gz JLNJZGPYRYXGAE-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095591001 562775485 /nfs/dbraw/zinc/77/54/85/562775485.db2.gz JLNJZGPYRYXGAE-IFFGZHMQSA-N 2 2 681.837 5.214 1 30 KKEFLP CC[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[N@@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926988 562802458 /nfs/dbraw/zinc/80/24/58/562802458.db2.gz UZBUAIXFYOARAA-ATUXXYJQSA-N 2 2 752.960 6.331 1 30 KKEFLP CC[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[N@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000096926988 562802459 /nfs/dbraw/zinc/80/24/59/562802459.db2.gz UZBUAIXFYOARAA-ATUXXYJQSA-N 2 2 752.960 6.331 1 30 KKEFLP CC[C@H]1C(=[NH+]CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000100886859 562808433 /nfs/dbraw/zinc/80/84/33/562808433.db2.gz IFJMXMYNZQINMI-CAFXZGOZSA-N 2 2 503.996 6.720 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC2CCCC2)CC1 ZINC000101193551 562809903 /nfs/dbraw/zinc/80/99/03/562809903.db2.gz KJMDUSOKYYLMSD-ZSRZAKKGSA-N 2 2 580.846 7.449 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC2CCCC2)CC1 ZINC000101193551 562809904 /nfs/dbraw/zinc/80/99/04/562809904.db2.gz KJMDUSOKYYLMSD-ZSRZAKKGSA-N 2 2 580.846 7.449 1 30 KKEFLP O=C(C[N+]12CC[N+](CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC1)CC2)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150568600 562845046 /nfs/dbraw/zinc/84/50/46/562845046.db2.gz PVYMLLQOJGYKOS-UHFFFAOYSA-P 2 2 920.468 7.137 1 30 KKEFLP C[NH+]1C[C@@H](c2ccc(F)cc2)[C@@]2(CN(C(=O)[C@@H]3CC[N@@H+](C)[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000150603199 562847425 /nfs/dbraw/zinc/84/74/25/562847425.db2.gz JBSBVWSGDQEAHW-QGBZOZHCSA-N 2 2 713.785 5.122 1 30 KKEFLP C[NH+]1C[C@@H](c2ccc(F)cc2)[C@@]2(CN(C(=O)[C@@H]3CC[N@H+](C)[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000150603199 562847426 /nfs/dbraw/zinc/84/74/26/562847426.db2.gz JBSBVWSGDQEAHW-QGBZOZHCSA-N 2 2 713.785 5.122 1 30 KKEFLP C[NH+]1CC[C@@H](C(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)[C@@]3(C2)[C@H](c2ccc(F)cc2)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603199 562847427 /nfs/dbraw/zinc/84/74/27/562847427.db2.gz JBSBVWSGDQEAHW-QGBZOZHCSA-N 2 2 713.785 5.122 1 30 KKEFLP C[NH+]1CC[C@@H](C(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)[C@@]3(C2)[C@H](c2ccc(F)cc2)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603199 562847428 /nfs/dbraw/zinc/84/74/28/562847428.db2.gz JBSBVWSGDQEAHW-QGBZOZHCSA-N 2 2 713.785 5.122 1 30 KKEFLP Clc1ccc(NC(Nc2ccccc2Oc2cc(Cl)ccc2Cl)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169307711 562853937 /nfs/dbraw/zinc/85/39/37/562853937.db2.gz ZQLNPJXPPULHBK-UHFFFAOYSA-N 2 2 639.414 10.222 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2ccc(Cl)cc2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309601 562854378 /nfs/dbraw/zinc/85/43/78/562854378.db2.gz QWOFTNRIHMKLIO-UHFFFAOYSA-N 2 2 586.523 8.534 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2ccccc2)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309591 562854413 /nfs/dbraw/zinc/85/44/13/562854413.db2.gz BVPWXOZZPSAIJM-UHFFFAOYSA-N 2 2 538.051 7.490 1 30 KKEFLP O=C1c2ccc(/[NH+]=C(\c3ccccc3)N3CCCCC3)cc2C(=O)c2ccc(/[NH+]=C(\c3ccccc3)N3CCCCC3)cc21 ZINC000169324847 562857510 /nfs/dbraw/zinc/85/75/10/562857510.db2.gz GRBCBNOMTATTFX-HVMBLDELSA-N 2 2 580.732 7.590 1 30 KKEFLP Clc1ccc2c(c1)nccc2N(CCC[NH+]1CCCCC1)/C(=[NH+]/CCC[NH+]1CCCCC1)c1ccccc1 ZINC000299863177 562893793 /nfs/dbraw/zinc/89/37/93/562893793.db2.gz OSIUGAGIICLMOK-LVYIWIAJSA-N 3 2 532.176 6.893 1 30 KKEFLP N#Cc1cnc2cc(OCCC[NH+]3CCOCC3)c(OCCC[NH+]3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl ZINC000014944628 561742555 /nfs/dbraw/zinc/74/25/55/561742555.db2.gz UVMATPOKMSKNET-UHFFFAOYSA-N 2 2 600.547 5.359 1 30 KKEFLP CCCC[NH2+][C@@H](CC)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083888 561835824 /nfs/dbraw/zinc/83/58/24/561835824.db2.gz GGZVITLYEKFQHE-HEZQBRSPSA-N 2 2 518.916 7.176 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(C(F)(F)F)cc3c(=O)c21 ZINC000027084385 561835951 /nfs/dbraw/zinc/83/59/51/561835951.db2.gz QDMKCZOVVZGRQR-PDKISITISA-N 2 2 509.494 6.037 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(I)cc3c(=O)c21 ZINC000027085828 561836317 /nfs/dbraw/zinc/83/63/17/561836317.db2.gz JFYWHSVNYXNTRE-OIRWQNPYSA-N 2 2 567.393 5.622 1 30 KKEFLP O=C(C[NH+]1CCCCCC1)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCCCC4)sc3cc2s1 ZINC000027184379 561842352 /nfs/dbraw/zinc/84/23/52/561842352.db2.gz XXBWFOITOAPRRE-UHFFFAOYSA-N 2 2 500.694 5.834 1 30 KKEFLP O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[N@H+](C/C(=N\OCCC[NH+]2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570623 561938848 /nfs/dbraw/zinc/93/88/48/561938848.db2.gz HAICMSYYIMFNOF-XAHIPPIJSA-N 2 2 715.739 6.718 1 30 KKEFLP O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[N@@H+](C/C(=N\OCCC[NH+]2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570623 561938849 /nfs/dbraw/zinc/93/88/49/561938849.db2.gz HAICMSYYIMFNOF-XAHIPPIJSA-N 2 2 715.739 6.718 1 30 KKEFLP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](Cc2nc4cc(Cl)c(F)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351836 562059358 /nfs/dbraw/zinc/05/93/58/562059358.db2.gz AKISUPSPJIOWRG-MGBGTMOVSA-N 2 2 554.113 7.115 1 30 KKEFLP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](Cc2nc4cc(Cl)c(F)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351836 562059359 /nfs/dbraw/zinc/05/93/59/562059359.db2.gz AKISUPSPJIOWRG-MGBGTMOVSA-N 2 2 554.113 7.115 1 30 KKEFLP CC1(C)Cc2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)cc5C(=O)C=Cc1cc(O)cc(O)c1)CC4(C)C)cc3C(=O)C=Cc1cc(O)cc(O)c1 ZINC000049785945 562684212 /nfs/dbraw/zinc/68/42/12/562684212.db2.gz HVVMSIDZVJYXDV-XFXGMUJDSA-N 2 2 694.788 7.970 1 30 KKEFLP FC(F)(F)c1ccc(C[NH2+][C@@H]2CCCC[C@@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074801 562709897 /nfs/dbraw/zinc/70/98/97/562709897.db2.gz LJFMMJXJRLTLPY-BGYRXZFFSA-N 2 2 566.430 7.952 1 30 KKEFLP COc1cc[nH+]cc1-c1ncccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073220594 562736263 /nfs/dbraw/zinc/73/62/63/562736263.db2.gz ZCYJAOOUGMNXOF-UHFFFAOYSA-N 2 2 570.653 5.540 1 30 KKEFLP C[NH+](C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096926986 562802471 /nfs/dbraw/zinc/80/24/71/562802471.db2.gz SAWODNJDQZCNTR-YKKXUYLKSA-N 2 2 724.906 5.551 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)N2CCOCC2)CC1 ZINC000101193575 562809930 /nfs/dbraw/zinc/80/99/30/562809930.db2.gz NQXSIRJUWDUUDB-JRLSCVPWSA-N 2 2 565.766 5.106 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)N2CCOCC2)CC1 ZINC000101193575 562809931 /nfs/dbraw/zinc/80/99/31/562809931.db2.gz NQXSIRJUWDUUDB-JRLSCVPWSA-N 2 2 565.766 5.106 1 30 KKEFLP CC(C)=CCc1c2[nH]c3ccccc3c2cc(/C=[NH+]/CCCCCNc2c3ccccc3[nH+]c3c2CCCC3)c1O ZINC000103238993 562819294 /nfs/dbraw/zinc/81/92/94/562819294.db2.gz FKHTUIJULCNIDO-GUBAARJWSA-N 2 2 544.743 8.664 1 30 KKEFLP COc1ccc(N[NH+]=C2C=C(C=Nc3ccc(S(=O)(=O)c4cccc(N=CC5=CC(=[NH+]Nc6ccc(OC)cc6)C=C(OC)C5=O)c4)cc3)C(=O)C(OC)=C2)cc1 ZINC000150587960 562845966 /nfs/dbraw/zinc/84/59/66/562845966.db2.gz BZAGGRYZFZMALG-YKPSVTIPSA-N 2 2 784.851 10.297 1 30 KKEFLP Clc1ccc(NC(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309940 562854523 /nfs/dbraw/zinc/85/45/23/562854523.db2.gz GMKDRTVEMGRQES-UHFFFAOYSA-N 2 2 611.360 9.442 1 30 KKEFLP Clc1cccc(NC(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000169309936 562854531 /nfs/dbraw/zinc/85/45/31/562854531.db2.gz ISCYITCYBWZWRK-UHFFFAOYSA-N 2 2 611.360 9.442 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3cccc(Cl)c3)=[NH+]CCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309961 562854565 /nfs/dbraw/zinc/85/45/65/562854565.db2.gz WUNXYSXELBNFID-BSYVCWPDSA-N 2 2 640.571 8.712 1 30 KKEFLP CC[NH+](CC)CCC/[NH+]=C(\c1ccccc1)N(CCC[NH+](CC)CC)c1ccnc2cc(Cl)ccc21 ZINC000299862462 562893593 /nfs/dbraw/zinc/89/35/93/562893593.db2.gz NAPOJRJUSLGAAP-KKYHWDRJSA-N 3 2 508.154 6.605 1 30 KKEFLP CC(C)NC(Nc1nc2nc(NCCCN3CC[NH+](C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)=[NH+]C(C)C ZINC000023357797 561761778 /nfs/dbraw/zinc/76/17/78/561761778.db2.gz REFGSJLMEHGIDI-UHFFFAOYSA-N 2 2 572.589 5.032 1 30 KKEFLP CC(C)NC(Nc1nc2nc(NCCC[NH+]3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)=[NH+]C(C)C ZINC000023357797 561761779 /nfs/dbraw/zinc/76/17/79/561761779.db2.gz REFGSJLMEHGIDI-UHFFFAOYSA-N 2 2 572.589 5.032 1 30 KKEFLP Brc1ccc([C@@H](CCNC(NCCCc2c[nH]c[nH+]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026188188 561772943 /nfs/dbraw/zinc/77/29/43/561772943.db2.gz MCGLODCPKAXWAS-RUZDIDTESA-N 2 2 523.523 5.590 1 30 KKEFLP Brc1ccc([C@@H](CCNC(NCCCc2c[nH+]c[nH]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026188188 561772946 /nfs/dbraw/zinc/77/29/46/561772946.db2.gz MCGLODCPKAXWAS-RUZDIDTESA-N 2 2 523.523 5.590 1 30 KKEFLP C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2c(CC)[nH+]c3ccccc32)c2ccccc2)CC1 ZINC000026831124 561822943 /nfs/dbraw/zinc/82/29/43/561822943.db2.gz GJIXUOZRDMDHKV-GDLZYMKVSA-N 2 2 595.744 6.970 1 30 KKEFLP CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000027082229 561835271 /nfs/dbraw/zinc/83/52/71/561835271.db2.gz RHJRWDUJIKPFRW-SKCOFGHQSA-N 2 2 664.851 5.236 1 30 KKEFLP CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000027082229 561835272 /nfs/dbraw/zinc/83/52/72/561835272.db2.gz RHJRWDUJIKPFRW-SKCOFGHQSA-N 2 2 664.851 5.236 1 30 KKEFLP C[C@@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107005 561840461 /nfs/dbraw/zinc/84/04/61/561840461.db2.gz MTBNWESUUQCKDF-IYBDPMFKSA-N 2 2 500.694 5.831 1 30 KKEFLP C[C@@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107005 561840462 /nfs/dbraw/zinc/84/04/62/561840462.db2.gz MTBNWESUUQCKDF-IYBDPMFKSA-N 2 2 500.694 5.831 1 30 KKEFLP C[C@@H]1CCCC[N@H+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107005 561840463 /nfs/dbraw/zinc/84/04/63/561840463.db2.gz MTBNWESUUQCKDF-IYBDPMFKSA-N 2 2 500.694 5.831 1 30 KKEFLP C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCC[C@@H]4C)sc3cc2s1 ZINC000027107005 561840464 /nfs/dbraw/zinc/84/04/64/561840464.db2.gz MTBNWESUUQCKDF-IYBDPMFKSA-N 2 2 500.694 5.831 1 30 KKEFLP CC(C)C1CC[NH+](C2CC[NH+]([C@H](C/C=C/Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccc(F)c3)CC2)CC1 ZINC000027517471 561861210 /nfs/dbraw/zinc/86/12/10/561861210.db2.gz JRZLUVGKYNJNEN-SKZCYHIRSA-N 2 2 584.664 8.926 1 30 KKEFLP CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(C[N@@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1 ZINC000028770968 561961354 /nfs/dbraw/zinc/96/13/54/561961354.db2.gz CZYCVFVPVVVOCW-CLXDUWGSSA-N 2 2 708.288 6.676 1 30 KKEFLP CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(C[N@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1 ZINC000028770968 561961356 /nfs/dbraw/zinc/96/13/56/561961356.db2.gz CZYCVFVPVVVOCW-CLXDUWGSSA-N 2 2 708.288 6.676 1 30 KKEFLP C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCc2[nH+]c(C)c(C)cc21 ZINC000038149165 562065846 /nfs/dbraw/zinc/06/58/46/562065846.db2.gz ZRXWHIQLFVWXQH-MWOXUXMJSA-N 2 2 573.785 7.409 1 30 KKEFLP C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCc2[nH+]c(C)c(C)cc21 ZINC000038149165 562065848 /nfs/dbraw/zinc/06/58/48/562065848.db2.gz ZRXWHIQLFVWXQH-MWOXUXMJSA-N 2 2 573.785 7.409 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@@H+]3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604951 562665148 /nfs/dbraw/zinc/66/51/48/562665148.db2.gz JVHITIMLGAKDTF-WMIOPUIYSA-N 2 2 713.879 5.300 1 30 KKEFLP N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@H+]3CCCN(C(=O)[C@H](c4ccc5c(c4)OCO5)N4CC[NH+](C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000049604951 562665149 /nfs/dbraw/zinc/66/51/49/562665149.db2.gz JVHITIMLGAKDTF-WMIOPUIYSA-N 2 2 713.879 5.300 1 30 KKEFLP O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000049639826 562667816 /nfs/dbraw/zinc/66/78/16/562667816.db2.gz YOMUIPOARUWEBF-UHFFFAOYSA-N 2 2 665.190 7.665 1 30 KKEFLP CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OCC[NH+]4CCOCC4)cc23)[C@@H](CC)C1 ZINC000049722526 562672127 /nfs/dbraw/zinc/67/21/27/562672127.db2.gz PXVSOVZXWNUNEM-WUFINQPMSA-N 2 2 509.779 6.587 1 30 KKEFLP CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCC[NH+]4CCOCC4)cc23)[C@@H](CC)C1 ZINC000049722526 562672128 /nfs/dbraw/zinc/67/21/28/562672128.db2.gz PXVSOVZXWNUNEM-WUFINQPMSA-N 2 2 509.779 6.587 1 30 KKEFLP Cc1ccc(C(=O)Nc2cc(CN3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053313952 562697652 /nfs/dbraw/zinc/69/76/52/562697652.db2.gz APNDYFIEHLWGLX-UHFFFAOYSA-N 2 2 531.582 5.061 1 30 KKEFLP COc1ccc(C(=O)/C=C/c2ccc(OCC[NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)c(OC)c2)c(OC)c1 ZINC000071329763 562718964 /nfs/dbraw/zinc/71/89/64/562718964.db2.gz CHNJZOXGWAFGDL-ONNFQVAWSA-N 2 2 588.104 6.011 1 30 KKEFLP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CC[NH+]3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921804 562738816 /nfs/dbraw/zinc/73/88/16/562738816.db2.gz IDCBXBPZTIGYLV-SVBPBHIXSA-N 2 2 602.791 6.479 1 30 KKEFLP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@@H](C)CC[NH+]3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921804 562738817 /nfs/dbraw/zinc/73/88/17/562738817.db2.gz IDCBXBPZTIGYLV-SVBPBHIXSA-N 2 2 602.791 6.479 1 30 KKEFLP C[C@@](O)(c1ccccc1)[NH+]1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCC[N@H+]3[C@](C)(O)c3ccccc3)cc2)cc1 ZINC000096926981 562802534 /nfs/dbraw/zinc/80/25/34/562802534.db2.gz MYRICNIFBATRIX-JEGXQRANSA-N 2 2 642.800 5.623 1 30 KKEFLP C[C@@](O)(c1ccccc1)[NH+]1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCC[N@@H+]3[C@](C)(O)c3ccccc3)cc2)cc1 ZINC000096926981 562802535 /nfs/dbraw/zinc/80/25/35/562802535.db2.gz MYRICNIFBATRIX-JEGXQRANSA-N 2 2 642.800 5.623 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CC[N@@H+](C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[NH+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847371 /nfs/dbraw/zinc/84/73/71/562847371.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CC[N@H+](C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[NH+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847372 /nfs/dbraw/zinc/84/73/72/562847372.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CC[NH+](C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847373 /nfs/dbraw/zinc/84/73/73/562847373.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CC[NH+](C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847374 /nfs/dbraw/zinc/84/73/74/562847374.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1c2c(c(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H]3C(=O)N(Cc4ccccc4)C[C@H](CCc4ccccc4)[N@H+]3Cc3ccccc3)c1C)CC(C)(C)O2 ZINC000150610099 562848327 /nfs/dbraw/zinc/84/83/27/562848327.db2.gz UWYSHGYCBOHTAU-BAEGBANDSA-N 2 2 735.995 6.613 1 30 KKEFLP Cc1c2c(c(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H]3C(=O)N(Cc4ccccc4)C[C@H](CCc4ccccc4)[N@@H+]3Cc3ccccc3)c1C)CC(C)(C)O2 ZINC000150610099 562848328 /nfs/dbraw/zinc/84/83/28/562848328.db2.gz UWYSHGYCBOHTAU-BAEGBANDSA-N 2 2 735.995 6.613 1 30 KKEFLP COc1c(Br)cc(C/C(=N\O)C(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br ZINC000162813941 562849323 /nfs/dbraw/zinc/84/93/23/562849323.db2.gz HXWPTNCBCMHDQJ-SDOZPZOWSA-N 2 2 928.356 5.856 1 30 KKEFLP COc1c(Br)cc(C/C(=N\O)C(=O)NCCC[NH+](C)CCCC[N@H+](C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br ZINC000162813941 562849324 /nfs/dbraw/zinc/84/93/24/562849324.db2.gz HXWPTNCBCMHDQJ-SDOZPZOWSA-N 2 2 928.356 5.856 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3ccc(Cl)cc3)=[NH+]CCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169307013 562853690 /nfs/dbraw/zinc/85/36/90/562853690.db2.gz MMCKQPFCJBSWCF-WJTDDFOZSA-N 2 2 668.625 9.492 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(Nc2ccc(Cl)cc2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309619 562854367 /nfs/dbraw/zinc/85/43/67/562854367.db2.gz CADDBDQESVENFG-WJTDDFOZSA-N 2 2 668.625 9.492 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3ccccc3)=[NH+]CCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309950 562854498 /nfs/dbraw/zinc/85/44/98/562854498.db2.gz VVRHOAGIMCJDQV-UHFFFAOYSA-N 2 2 566.105 8.271 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3ccccc3)=[NH+]CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309947 562854503 /nfs/dbraw/zinc/85/45/03/562854503.db2.gz JCCMRKRUYDTCDK-UHFFFAOYSA-N 2 2 552.078 7.881 1 30 KKEFLP Clc1ccc(NC(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309943 562854542 /nfs/dbraw/zinc/85/45/42/562854542.db2.gz NIZDFZZVIRKLFJ-UHFFFAOYSA-N 2 2 625.387 9.832 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3ccc(Cl)cc3)=[NH+]CCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309966 562854598 /nfs/dbraw/zinc/85/45/98/562854598.db2.gz ZAFZTITXVWJBEB-XTQSDGFTSA-N 2 2 640.571 8.712 1 30 KKEFLP CCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CC[NH+](C)CC3)ccc21 ZINC000169331382 562858949 /nfs/dbraw/zinc/85/89/49/562858949.db2.gz DPCIQJNILVCUIU-UHFFFAOYSA-N 2 2 502.747 7.499 1 30 KKEFLP CCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CC[NH+](C)CC3)ccc21 ZINC000169331386 562858966 /nfs/dbraw/zinc/85/89/66/562858966.db2.gz LKHNXMQMJOJRAF-UHFFFAOYSA-N 2 2 530.801 8.279 1 30 KKEFLP CC(C)(C)OC(=O)N1CCC(/[NH+]=C/[C@@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cncc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704613 562869098 /nfs/dbraw/zinc/86/90/98/562869098.db2.gz XUJGARPHVNNEMZ-GXUOVRHKSA-N 2 2 586.619 5.284 1 30 KKEFLP CCCCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OCCCCNC(N)=[NH2+])C(CCCCC)=NC(=[NH+]1)N32 ZINC000377819826 562896106 /nfs/dbraw/zinc/89/61/06/562896106.db2.gz PCOULOMMFNDLIU-PKTZIBPZSA-N 2 2 514.759 5.815 1 30 KKEFLP C[N@@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474602258 562905205 /nfs/dbraw/zinc/90/52/05/562905205.db2.gz AVLCUFPPWRWCMG-HVNZXBJASA-N 2 2 640.206 5.776 1 30 KKEFLP C[N@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474602258 562905206 /nfs/dbraw/zinc/90/52/06/562905206.db2.gz AVLCUFPPWRWCMG-HVNZXBJASA-N 2 2 640.206 5.776 1 30 KKEFLP COc1cc(/C=C2\CCC/C(=C\c3ccc(OCCC[NH+]4CCOCC4)c(OC)c3)C2=O)ccc1OCCC[NH+]1CCOCC1 ZINC000653751682 562910716 /nfs/dbraw/zinc/91/07/16/562910716.db2.gz BIVMWCAYEZIMNB-AMLXCYGQSA-N 2 2 620.787 5.126 1 30 KKEFLP COc1ccc([C@](C#N)(CCCCC[N@@H+]2Cc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275979 561778224 /nfs/dbraw/zinc/77/82/24/561778224.db2.gz KFPYSCPYPALCDC-PSXMRANNSA-N 2 2 626.823 7.384 1 30 KKEFLP COc1ccc([C@](C#N)(CCCCC[N@H+]2Cc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026275979 561778225 /nfs/dbraw/zinc/77/82/25/561778225.db2.gz KFPYSCPYPALCDC-PSXMRANNSA-N 2 2 626.823 7.384 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(I)cc3c(=O)c21 ZINC000027085833 561836255 /nfs/dbraw/zinc/83/62/55/561836255.db2.gz JFYWHSVNYXNTRE-QIBGTUKJSA-N 2 2 567.393 5.622 1 30 KKEFLP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/C1CC[NH+](Cc3ccccc3)CC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089047 561836915 /nfs/dbraw/zinc/83/69/15/561836915.db2.gz GECULTCENNINHU-MPLLLAGDSA-N 2 2 580.050 7.095 1 30 KKEFLP CC[NH+](CC)CC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027097457 561838227 /nfs/dbraw/zinc/83/82/27/561838227.db2.gz XEUYFZSOMOPRFN-DZFJRQEYSA-N 2 2 506.861 6.060 1 30 KKEFLP C=CCn1ncc2c1nc(N1CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC1)[nH+]c2NCCC ZINC000027331305 561855053 /nfs/dbraw/zinc/85/50/53/561855053.db2.gz JFSIOZQPRKDSPE-GDLZYMKVSA-N 2 2 551.739 5.332 1 30 KKEFLP [NH2+]=C(NCc1cccs1)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NCc2cccs2)c2ccccc12 ZINC000027559184 561870230 /nfs/dbraw/zinc/87/02/30/561870230.db2.gz VZMVWBUJXIYJBE-WMFSDKRHSA-N 2 2 538.706 5.412 1 30 KKEFLP CN(C/C(=N\OCC(=[NH2+])NO)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027894730 561890147 /nfs/dbraw/zinc/89/01/47/561890147.db2.gz SARPBFWIJDNMRR-SLGXXFSMSA-N 2 2 700.495 6.352 1 30 KKEFLP CN(C/C(=N\OCCCn1cc[nH+]c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896358 561890281 /nfs/dbraw/zinc/89/02/81/561890281.db2.gz IILGQXXXFXWYDL-KADXFBGESA-N 2 2 736.572 7.682 1 30 KKEFLP C/C(CC[N@@H+]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCC[NH+]1CCOCC1 ZINC000028570797 561938950 /nfs/dbraw/zinc/93/89/50/561938950.db2.gz UUPAVGLFLYUYFK-PPMPQVTDSA-N 2 2 667.695 6.080 1 30 KKEFLP C/C(CC[N@H+]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCC[NH+]1CCOCC1 ZINC000028570797 561938952 /nfs/dbraw/zinc/93/89/52/561938952.db2.gz UUPAVGLFLYUYFK-PPMPQVTDSA-N 2 2 667.695 6.080 1 30 KKEFLP CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H]([NH2+]Cc1c[nH+]cn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000029228667 562008851 /nfs/dbraw/zinc/00/88/51/562008851.db2.gz QTTAKKFGDIMRIK-OCRWKLKLSA-N 2 2 563.790 7.387 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1 ZINC000043352714 562647960 /nfs/dbraw/zinc/64/79/60/562647960.db2.gz XACVPVPUAJFURJ-ZXFLHCKMSA-N 2 2 552.933 7.353 1 30 KKEFLP O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCC2=CC(=O)c3ccccc3C2=O)cc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000049616008 562666736 /nfs/dbraw/zinc/66/67/36/562666736.db2.gz XAQQYCYTOPEMRR-UHFFFAOYSA-N 2 2 637.136 6.885 1 30 KKEFLP O=C(C[NH+]1CCCCC1)Nc1cc(COC(=O)CCCCCC2=CC(=O)c3ccccc3C2=O)cc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000049639775 562667819 /nfs/dbraw/zinc/66/78/19/562667819.db2.gz SUCBBBZXDRGKHH-UHFFFAOYSA-N 2 2 679.217 8.056 1 30 KKEFLP COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000096934421 562803864 /nfs/dbraw/zinc/80/38/64/562803864.db2.gz IRQKRXKRBZMPQF-WJBJUIIOSA-N 2 2 620.794 5.003 1 30 KKEFLP COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000096934421 562803865 /nfs/dbraw/zinc/80/38/65/562803865.db2.gz IRQKRXKRBZMPQF-WJBJUIIOSA-N 2 2 620.794 5.003 1 30 KKEFLP N=C(Nc1cccc(CO[C@H](C[NH3+])COCc2cccc(NC(=[NH2+])c3cccs3)c2)c1)c1cccs1 ZINC000098209016 562806045 /nfs/dbraw/zinc/80/60/45/562806045.db2.gz KEUPBLDQGUHFOB-HSZRJFAPSA-N 2 2 519.696 5.345 1 30 in-vitro KKEFLP N=C(Nc1cccc(COC[C@@H](C[NH3+])OCc2cccc(NC(=[NH2+])c3cccs3)c2)c1)c1cccs1 ZINC000098209016 562806046 /nfs/dbraw/zinc/80/60/46/562806046.db2.gz KEUPBLDQGUHFOB-HSZRJFAPSA-N 2 2 519.696 5.345 1 30 in-vitro KKEFLP C=CCn1c(C)[nH+]c2ccc(Nc3nc4ccccc4c(Nc4ccc5[nH+]c(C)n(CC=C)c5c4)n3)cc21 ZINC000103260271 562821165 /nfs/dbraw/zinc/82/11/65/562821165.db2.gz MGNSXLDUCHFULH-UHFFFAOYSA-N 2 2 500.610 6.805 1 30 KKEFLP C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)nc4c3)ccc2[nH]1)c1ccccc1 ZINC000150598857 562846940 /nfs/dbraw/zinc/84/69/40/562846940.db2.gz MSEKYTXLIISNOI-JPYDVTDNSA-N 2 2 718.906 6.772 1 30 KKEFLP C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)nc4c3)cc2[nH]1)c1ccccc1 ZINC000150598857 562846941 /nfs/dbraw/zinc/84/69/41/562846941.db2.gz MSEKYTXLIISNOI-JPYDVTDNSA-N 2 2 718.906 6.772 1 30 KKEFLP Clc1ccc(NC(Nc2ccccc2Oc2cc(Cl)ccc2Cl)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169307709 562853926 /nfs/dbraw/zinc/85/39/26/562853926.db2.gz DXOZLLUILPUPNO-UHFFFAOYSA-N 2 2 611.360 9.442 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3ccccc3)=[NH+]CCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309958 562854578 /nfs/dbraw/zinc/85/45/78/562854578.db2.gz NFLHIYVJTVOCSI-ZNTNEXAZSA-N 2 2 606.126 8.058 1 30 KKEFLP N=C(Nc1cccc(CO[C@@H]2C[NH2+][C@@H](COCc3cccc(NC(=[NH2+])c4cccs4)c3)C2)c1)c1cccs1 ZINC000222225291 562879777 /nfs/dbraw/zinc/87/97/77/562879777.db2.gz GPVRORSBZUBDJB-RPBOFIJWSA-N 2 2 545.734 5.348 1 30 KKEFLP N=C(Nc1cccc(COC[C@H]2C[C@H](OCc3cccc(NC(=[NH2+])c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000222225291 562879778 /nfs/dbraw/zinc/87/97/78/562879778.db2.gz GPVRORSBZUBDJB-RPBOFIJWSA-N 2 2 545.734 5.348 1 30 KKEFLP N=C(Nc1cccc(CO[C@H]2C[NH2+][C@@H](COCc3cccc(NC(=[NH2+])c4cccs4)c3)C2)c1)c1cccs1 ZINC000223071339 562880077 /nfs/dbraw/zinc/88/00/77/562880077.db2.gz GPVRORSBZUBDJB-JWQCQUIFSA-N 2 2 545.734 5.348 1 30 KKEFLP N=C(Nc1cccc(COC[C@H]2C[C@@H](OCc3cccc(NC(=[NH2+])c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000223071339 562880078 /nfs/dbraw/zinc/88/00/78/562880078.db2.gz GPVRORSBZUBDJB-JWQCQUIFSA-N 2 2 545.734 5.348 1 30 KKEFLP C[N@@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474602270 562905209 /nfs/dbraw/zinc/90/52/09/562905209.db2.gz AVLCUFPPWRWCMG-NEEKEDPPSA-N 2 2 640.206 5.776 1 30 KKEFLP C[N@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474602270 562905210 /nfs/dbraw/zinc/90/52/10/562905210.db2.gz AVLCUFPPWRWCMG-NEEKEDPPSA-N 2 2 640.206 5.776 1 30 KKEFLP Brc1ccc([C@@H](CCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]c[nH+]2)c2ccccn2)cc1 ZINC000026179895 561771528 /nfs/dbraw/zinc/77/15/28/561771528.db2.gz NMVXWWTWMJPNFV-RUZDIDTESA-N 2 2 517.475 5.780 1 30 KKEFLP Brc1ccc([C@@H](CCNC(Nc2ccccc2)=[NH+]CCCc2c[nH+]c[nH]2)c2ccccn2)cc1 ZINC000026179895 561771530 /nfs/dbraw/zinc/77/15/30/561771530.db2.gz NMVXWWTWMJPNFV-RUZDIDTESA-N 2 2 517.475 5.780 1 30 KKEFLP Clc1ccc([C@@H](CCCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]c[nH+]2)c2ccccn2)cc1Cl ZINC000026179707 561771534 /nfs/dbraw/zinc/77/15/34/561771534.db2.gz SLTQGRIHHFWDEH-XMMPIXPASA-N 2 2 521.496 6.714 1 30 KKEFLP Clc1ccc([C@@H](CCCNC(Nc2ccccc2)=[NH+]CCCc2c[nH+]c[nH]2)c2ccccn2)cc1Cl ZINC000026179707 561771536 /nfs/dbraw/zinc/77/15/36/561771536.db2.gz SLTQGRIHHFWDEH-XMMPIXPASA-N 2 2 521.496 6.714 1 30 KKEFLP COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268865 561776875 /nfs/dbraw/zinc/77/68/75/561776875.db2.gz JYVYPARRHJQKSC-PSXMRANNSA-N 2 2 632.871 7.391 1 30 KKEFLP COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268865 561776876 /nfs/dbraw/zinc/77/68/76/561776876.db2.gz JYVYPARRHJQKSC-PSXMRANNSA-N 2 2 632.871 7.391 1 30 KKEFLP COc1ccc([C@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273539 561777738 /nfs/dbraw/zinc/77/77/38/561777738.db2.gz OIGKAIXDCSOHFN-DIPNUNPCSA-N 2 2 640.850 7.426 1 30 KKEFLP COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026273539 561777741 /nfs/dbraw/zinc/77/77/41/561777741.db2.gz OIGKAIXDCSOHFN-DIPNUNPCSA-N 2 2 640.850 7.426 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Br)cc(Br)cc3c(=O)c21 ZINC000027083076 561835430 /nfs/dbraw/zinc/83/54/30/561835430.db2.gz KVDRSZMCONOASG-OPBKRJIVSA-N 2 2 599.289 6.543 1 30 KKEFLP CC[N@H+](CC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083144 561835592 /nfs/dbraw/zinc/83/55/92/561835592.db2.gz HLSOCNWUFYVZPH-NIUAFPNCSA-N 2 2 550.914 5.811 1 30 KKEFLP CC[N@@H+](CC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083144 561835593 /nfs/dbraw/zinc/83/55/93/561835593.db2.gz HLSOCNWUFYVZPH-NIUAFPNCSA-N 2 2 550.914 5.811 1 30 KKEFLP CCCC[NH2+][C@@H](CC)C[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083877 561835814 /nfs/dbraw/zinc/83/58/14/561835814.db2.gz GGZVITLYEKFQHE-GCUIZOBKSA-N 2 2 518.916 7.176 1 30 KKEFLP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/C1CC[NH+](Cc3ccccc3)CC1)C[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027089041 561836954 /nfs/dbraw/zinc/83/69/54/561836954.db2.gz GECULTCENNINHU-SVTQAFEWSA-N 2 2 580.050 7.095 1 30 KKEFLP [NH2+]=C(NN=Cc1c2ccccc2c(C=NNC(=[NH2+])N[C@@H]2CCc3ccccc32)c2ccccc12)N[C@@H]1CCc2ccccc21 ZINC000027560244 561870581 /nfs/dbraw/zinc/87/05/81/561870581.db2.gz CXUOKBBGFCGVFQ-RJFHEQIASA-N 2 2 578.724 6.264 1 30 KKEFLP O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(NC(=[NH+]C2CCCCC2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000028372355 561918646 /nfs/dbraw/zinc/91/86/46/561918646.db2.gz NMOWMIYPBSOAOQ-UHFFFAOYSA-N 2 2 592.615 6.884 1 30 KKEFLP CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)/C=[NH+]/Cc1ccccc1 ZINC000049946819 562695649 /nfs/dbraw/zinc/69/56/49/562695649.db2.gz VQBOVJXLLFBIFJ-ROZDRFSSSA-N 2 2 603.892 6.474 1 30 KKEFLP CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4c[nH+]c5ccccn45)c3)cc2C(F)(F)F)CC1 ZINC000053229146 562696625 /nfs/dbraw/zinc/69/66/25/562696625.db2.gz XIXZEORNMNADGH-UHFFFAOYSA-N 2 2 545.609 5.451 1 30 KKEFLP Cc1ccc(C(=O)Nc2cc(-n3cnc(C[NH+]4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053276462 562697095 /nfs/dbraw/zinc/69/70/95/562697095.db2.gz MTFOFJIZLSONJH-UHFFFAOYSA-N 2 2 568.603 6.095 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053294497 562697286 /nfs/dbraw/zinc/69/72/86/562697286.db2.gz CQKLZUWHJYAEJS-UHFFFAOYSA-N 2 2 532.566 5.787 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053313264 562697595 /nfs/dbraw/zinc/69/75/95/562697595.db2.gz RDCYNLGLVSUJKF-MHZLTWQESA-N 2 2 545.609 5.450 1 30 KKEFLP Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053313612 562697668 /nfs/dbraw/zinc/69/76/68/562697668.db2.gz MCFGKFVUYVDWJD-UHFFFAOYSA-N 2 2 531.582 5.061 1 30 KKEFLP C[NH2+]CC(=O)OCc1cc(F)c(F)cc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095539918 562755389 /nfs/dbraw/zinc/75/53/89/562755389.db2.gz KEMGKWVLMANUTF-PMFOSACSSA-N 2 2 752.771 5.468 1 30 KKEFLP C[NH2+]CC(=O)OCc1cc(F)ccc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095540012 562755454 /nfs/dbraw/zinc/75/54/54/562755454.db2.gz CWEDMKSBPXNIAK-MXWWLENJSA-N 2 2 734.781 5.329 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095591558 562775673 /nfs/dbraw/zinc/77/56/73/562775673.db2.gz LJVOIVPCWUJLKZ-AVGIRGRJSA-N 2 2 736.700 6.212 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095591558 562775674 /nfs/dbraw/zinc/77/56/74/562775674.db2.gz LJVOIVPCWUJLKZ-AVGIRGRJSA-N 2 2 736.700 6.212 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095591558 562775675 /nfs/dbraw/zinc/77/56/75/562775675.db2.gz LJVOIVPCWUJLKZ-AVGIRGRJSA-N 2 2 736.700 6.212 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095591558 562775676 /nfs/dbraw/zinc/77/56/76/562775676.db2.gz LJVOIVPCWUJLKZ-AVGIRGRJSA-N 2 2 736.700 6.212 1 30 KKEFLP CC[C@@H]1C(=[NH+]CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000100886861 562808402 /nfs/dbraw/zinc/80/84/02/562808402.db2.gz IFJMXMYNZQINMI-UPNRSYGGSA-N 2 2 503.996 6.720 1 30 KKEFLP C=CCn1c(C)[nH+]c2cc(Nc3nc4ccccc4c(Nc4ccc5[nH+]c(C)n(CC=C)c5c4)n3)ccc21 ZINC000103260273 562821181 /nfs/dbraw/zinc/82/11/81/562821181.db2.gz BDOCUEXZFMDKTJ-UHFFFAOYSA-N 2 2 500.610 6.805 1 30 KKEFLP CCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)C[NH2+]C34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000150609108 562848202 /nfs/dbraw/zinc/84/82/02/562848202.db2.gz LGPIUKFHYMZWJT-NXZHAISVSA-N 2 2 778.987 7.667 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(Nc2cccc(Cl)c2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309609 562854372 /nfs/dbraw/zinc/85/43/72/562854372.db2.gz FDWOLTHUFQZGIU-DARPEHSRSA-N 2 2 654.598 9.102 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(Nc2ccccc2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309604 562854388 /nfs/dbraw/zinc/85/43/88/562854388.db2.gz BLXYPAPOSRJMOO-WJTDDFOZSA-N 2 2 620.153 8.448 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2ccc(Cl)cc2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309602 562854398 /nfs/dbraw/zinc/85/43/98/562854398.db2.gz VCGFCBSSJGICRB-UHFFFAOYSA-N 2 2 600.550 8.924 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2ccccc2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309593 562854419 /nfs/dbraw/zinc/85/44/19/562854419.db2.gz YDTRHFABVNPHPT-UHFFFAOYSA-N 2 2 566.105 8.271 1 30 KKEFLP Clc1ccc2c(NCC[NH+]=C(Nc3ccccc3)Nc3ccc(Oc4cc(Cl)ccc4Cl)cc3)cc[nH+]c2c1 ZINC000169309933 562854508 /nfs/dbraw/zinc/85/45/08/562854508.db2.gz WYUUDUMFRDYXHS-UHFFFAOYSA-N 2 2 576.915 8.789 1 30 KKEFLP Clc1cccc(NC(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000169309937 562854520 /nfs/dbraw/zinc/85/45/20/562854520.db2.gz OTPSPPMNHMIGDM-UHFFFAOYSA-N 2 2 625.387 9.832 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3cccc(Cl)c3)=[NH+]CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309963 562854573 /nfs/dbraw/zinc/85/45/73/562854573.db2.gz IKJKKIWJOFPUNM-DARPEHSRSA-N 2 2 654.598 9.102 1 30 KKEFLP CN(C)/C(=[NH+]/c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C(\c3ccc(Cl)cc3)N(C)C)cc1C2=O)c1ccc(Cl)cc1 ZINC000169324854 562857524 /nfs/dbraw/zinc/85/75/24/562857524.db2.gz JHKAQHUNKTZJEX-QUTRQNJUSA-N 2 2 569.492 7.049 1 30 KKEFLP CC[NH+](C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[N@@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000299845736 562889548 /nfs/dbraw/zinc/88/95/48/562889548.db2.gz UZBUAIXFYOARAA-IWWWZYECSA-N 2 2 752.960 6.331 1 30 KKEFLP CC[NH+](C)[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](c3ccccc3)[N@H+](C)CC)cc2)cc1)c1ccccc1 ZINC000299845736 562889549 /nfs/dbraw/zinc/88/95/49/562889549.db2.gz UZBUAIXFYOARAA-IWWWZYECSA-N 2 2 752.960 6.331 1 30 KKEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000013589502 561721367 /nfs/dbraw/zinc/72/13/67/561721367.db2.gz WBKRBGCANDALOX-MHZLTWQESA-N 2 2 516.432 5.358 1 30 KKEFLP CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000027082221 561835281 /nfs/dbraw/zinc/83/52/81/561835281.db2.gz RHJRWDUJIKPFRW-GZXGWUJQSA-N 2 2 664.851 5.236 1 30 KKEFLP CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000027082221 561835283 /nfs/dbraw/zinc/83/52/83/561835283.db2.gz RHJRWDUJIKPFRW-GZXGWUJQSA-N 2 2 664.851 5.236 1 30 KKEFLP CC[N@H+](CC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083151 561835558 /nfs/dbraw/zinc/83/55/58/561835558.db2.gz HLSOCNWUFYVZPH-ZWGGWCRMSA-N 2 2 550.914 5.811 1 30 KKEFLP CC[N@@H+](CC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)(C)O ZINC000027083151 561835559 /nfs/dbraw/zinc/83/55/59/561835559.db2.gz HLSOCNWUFYVZPH-ZWGGWCRMSA-N 2 2 550.914 5.811 1 30 KKEFLP CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083463 561835598 /nfs/dbraw/zinc/83/55/98/561835598.db2.gz QLGNAOOIOKVGLZ-AZHGUNPVSA-N 2 2 532.943 7.375 1 30 KKEFLP CCCCC1(CCCC)CNC(NN=Cc2c3ccccc3c(C=NNC3=[NH+]CC(CCCC)(CCCC)CN3)c3ccccc23)=[NH+]C1 ZINC000027560203 561870574 /nfs/dbraw/zinc/87/05/74/561870574.db2.gz BFAJUAXGAJPQEA-HMFMVHCKSA-N 2 2 650.960 8.492 1 30 KKEFLP N#Cc1ccc(-c2ccc(C3([NH2+]CC(=O)Nc4ccc(F)c(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)cc1 ZINC000034327443 562038806 /nfs/dbraw/zinc/03/88/06/562038806.db2.gz KMERXLGXPALCEO-UHFFFAOYSA-N 2 2 531.075 6.480 1 30 KKEFLP N#Cc1cccc(-c2ccc(C3([NH2+]CC(=O)Nc4cc(Cl)cc(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157919 562069843 /nfs/dbraw/zinc/06/98/43/562069843.db2.gz SVHPMIZTMLNADU-UHFFFAOYSA-N 2 2 547.530 6.994 1 30 KKEFLP N#Cc1cccc(-c2ccc(C3([NH2+]CC(=O)Nc4cc(F)cc(F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157915 562069856 /nfs/dbraw/zinc/06/98/56/562069856.db2.gz ZLWGIZOKJOVYDM-UHFFFAOYSA-N 2 2 514.620 5.965 1 30 KKEFLP FC(F)(F)c1ccc(C[NH2+][C@H]2CCCC[C@@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(C(F)(F)F)c1 ZINC000066074802 562709910 /nfs/dbraw/zinc/70/99/10/562709910.db2.gz LJFMMJXJRLTLPY-PMACEKPBSA-N 2 2 566.430 7.952 1 30 KKEFLP C[NH2+]CC(=O)OCc1ccc(Cl)cc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095537870 562754420 /nfs/dbraw/zinc/75/44/20/562754420.db2.gz GEEAPEJKRRVYKA-UARJTGKKSA-N 2 2 751.236 5.843 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587579 562774378 /nfs/dbraw/zinc/77/43/78/562774378.db2.gz UKJSHSBQBOLBRO-QVLSZIRFSA-N 2 2 685.800 5.045 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587579 562774379 /nfs/dbraw/zinc/77/43/79/562774379.db2.gz UKJSHSBQBOLBRO-QVLSZIRFSA-N 2 2 685.800 5.045 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587579 562774380 /nfs/dbraw/zinc/77/43/80/562774380.db2.gz UKJSHSBQBOLBRO-QVLSZIRFSA-N 2 2 685.800 5.045 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587579 562774381 /nfs/dbraw/zinc/77/43/81/562774381.db2.gz UKJSHSBQBOLBRO-QVLSZIRFSA-N 2 2 685.800 5.045 1 30 KKEFLP CC[C@@H]1C(=[NH+]CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000100886856 562808424 /nfs/dbraw/zinc/80/84/24/562808424.db2.gz IFJMXMYNZQINMI-XJQUIQATSA-N 2 2 503.996 6.720 1 30 KKEFLP CC[C@H]1C(=[NH+]CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000100886855 562808430 /nfs/dbraw/zinc/80/84/30/562808430.db2.gz IFJMXMYNZQINMI-TUWFXHLZSA-N 2 2 503.996 6.720 1 30 KKEFLP O=C1C=C(NCCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C=C1NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000102247156 562813004 /nfs/dbraw/zinc/81/30/04/562813004.db2.gz ZEZKMFRKIPPBLO-UHFFFAOYSA-N 2 2 575.500 5.493 1 30 KKEFLP CCN(CC)c1ccc(/C=[NH+]/CC(C)(C)C[NH2+]CC[NH2+]CC(C)(C)C/[NH+]=C\c2ccc(N(CC)CC)cc2O)c(O)c1 ZINC000102334811 562813184 /nfs/dbraw/zinc/81/31/84/562813184.db2.gz CZMANBZIXXNOFQ-NSQVWVJGSA-N 4 2 580.862 5.560 1 30 KKEFLP C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)oc4c3)cc2o1)c1ccccc1 ZINC000150598876 562846919 /nfs/dbraw/zinc/84/69/19/562846919.db2.gz KKHYMXMATOJJSN-JEGXQRANSA-N 2 2 720.874 7.302 1 30 KKEFLP C[NH+]1C[C@@H](c2cccc3ccccc32)[C@@]2(CN(C(=O)[C@@H]3CC[N@@H+](C)[C@]34C(=O)Nc3ccccc34)C/C(=C\c3cccc4ccccc34)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847446 /nfs/dbraw/zinc/84/74/46/562847446.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 2 2 777.925 7.150 1 30 KKEFLP C[NH+]1C[C@@H](c2cccc3ccccc32)[C@@]2(CN(C(=O)[C@@H]3CC[N@H+](C)[C@]34C(=O)Nc3ccccc34)C/C(=C\c3cccc4ccccc34)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847447 /nfs/dbraw/zinc/84/74/47/562847447.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 2 2 777.925 7.150 1 30 KKEFLP C[NH+]1CC[C@@H](C(=O)N2C/C(=C\c3cccc4ccccc34)C(=O)[C@@]3(C2)[C@H](c2cccc4ccccc42)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847448 /nfs/dbraw/zinc/84/74/48/562847448.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 2 2 777.925 7.150 1 30 KKEFLP C[NH+]1CC[C@@H](C(=O)N2C/C(=C\c3cccc4ccccc34)C(=O)[C@@]3(C2)[C@H](c2cccc4ccccc42)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603203 562847449 /nfs/dbraw/zinc/84/74/49/562847449.db2.gz DMYRBALMXHKIGH-YUVNHMKWSA-N 2 2 777.925 7.150 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3cccc(Cl)c3)=[NH+]CCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309952 562854515 /nfs/dbraw/zinc/85/45/15/562854515.db2.gz TYGNXIWCZWCLDS-UHFFFAOYSA-N 2 2 572.496 8.144 1 30 KKEFLP Clc1cccc(NC(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000169309938 562854534 /nfs/dbraw/zinc/85/45/34/562854534.db2.gz IQUFRYFNAWGEAB-UHFFFAOYSA-N 2 2 639.414 10.222 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3ccc(Cl)cc3)=[NH+]CCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309957 562854559 /nfs/dbraw/zinc/85/45/59/562854559.db2.gz IUDTYFGXOZZBCD-UHFFFAOYSA-N 2 2 600.550 8.924 1 30 KKEFLP C[N@@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474602268 562905218 /nfs/dbraw/zinc/90/52/18/562905218.db2.gz AVLCUFPPWRWCMG-MXBOTTGLSA-N 2 2 640.206 5.776 1 30 KKEFLP C[N@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474602268 562905219 /nfs/dbraw/zinc/90/52/19/562905219.db2.gz AVLCUFPPWRWCMG-MXBOTTGLSA-N 2 2 640.206 5.776 1 30 KKEFLP C[NH+]1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474607100 562905418 /nfs/dbraw/zinc/90/54/18/562905418.db2.gz JMLTVAXOUXZBDG-FYBSXPHGSA-N 2 2 626.179 5.386 1 30 KKEFLP COCC1=[NH+]C(C)=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N1CCCCC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000014096345 561736535 /nfs/dbraw/zinc/73/65/35/561736535.db2.gz LPTPYTCKPRTUIS-PMERELPUSA-N 2 2 564.677 5.541 1 30 KKEFLP Clc1ccc([C@H](CCCNC(NCCCc2c[nH]c[nH+]2)=[NH+]C2CCCCC2)c2ccccn2)cc1Cl ZINC000026183442 561772161 /nfs/dbraw/zinc/77/21/61/561772161.db2.gz HVJVGFNOHSFBRE-DEOSSOPVSA-N 2 2 527.544 6.524 1 30 KKEFLP Clc1ccc([C@H](CCCNC(NCCCc2c[nH+]c[nH]2)=[NH+]C2CCCCC2)c2ccccn2)cc1Cl ZINC000026183442 561772163 /nfs/dbraw/zinc/77/21/63/561772163.db2.gz HVJVGFNOHSFBRE-DEOSSOPVSA-N 2 2 527.544 6.524 1 30 KKEFLP COc1ccc([C@@](C#N)(CCCCC[N@@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268859 561776866 /nfs/dbraw/zinc/77/68/66/561776866.db2.gz JYVYPARRHJQKSC-BHVANESWSA-N 2 2 632.871 7.391 1 30 KKEFLP COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCCn4cc[nH+]c4)cc3C2)SC2CCCCC2)cc1OC ZINC000026268859 561776867 /nfs/dbraw/zinc/77/68/67/561776867.db2.gz JYVYPARRHJQKSC-BHVANESWSA-N 2 2 632.871 7.391 1 30 KKEFLP C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](CC[C@@H](Cn2c(CC)[nH+]c3ccccc32)c2ccccc2)CC1 ZINC000026838356 561825073 /nfs/dbraw/zinc/82/50/73/561825073.db2.gz RBVAVRHWTOQOLQ-PMERELPUSA-N 2 2 550.747 7.062 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(C(F)(F)F)cc3c(=O)c21 ZINC000027084379 561836043 /nfs/dbraw/zinc/83/60/43/561836043.db2.gz QDMKCZOVVZGRQR-VINDOPEMSA-N 2 2 509.494 6.037 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1 ZINC000027088451 561836815 /nfs/dbraw/zinc/83/68/15/561836815.db2.gz XACVPVPUAJFURJ-KYVBFTNTSA-N 2 2 552.933 7.353 1 30 KKEFLP O=c1c2cc(Cl)ccc2[nH]c2c1C(=[NH+]CCC[NH+]1CCCC1)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027091007 561837241 /nfs/dbraw/zinc/83/72/41/561837241.db2.gz CPSACBPLLJEWNU-JZZDQAFYSA-N 2 2 502.873 6.493 1 30 KKEFLP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CC[NH+]1CCCC1)C[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000027091233 561837308 /nfs/dbraw/zinc/83/73/08/561837308.db2.gz OHFUBPCYQNMTQC-PYEKGPHISA-N 2 2 503.952 5.526 1 30 KKEFLP [NH2+]=C(NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NC2CCCCC2)c2ccccc12)NC1CCCCC1 ZINC000027560674 561870642 /nfs/dbraw/zinc/87/06/42/561870642.db2.gz MBIUUHXWCDFAFP-ZXHXELASSA-N 2 2 510.690 5.554 1 30 KKEFLP CN(C/C(=N\OCCn1cc[nH+]c1)[C@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888729 561889653 /nfs/dbraw/zinc/88/96/53/561889653.db2.gz AOHIJPJMMHXDHP-KRDNHKDWSA-N 2 2 722.545 7.292 1 30 KKEFLP N#CC1(c2ccccc2)CCC([NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 ZINC000029560979 562033253 /nfs/dbraw/zinc/03/32/53/562033253.db2.gz HFSRUJDTWBGBOQ-UHFFFAOYSA-N 2 2 507.657 6.504 1 30 KKEFLP C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21 ZINC000038149164 562065926 /nfs/dbraw/zinc/06/59/26/562065926.db2.gz AMLSPZMXNWHYNG-XHIXVEKRSA-N 2 2 587.812 7.800 1 30 KKEFLP C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21 ZINC000038149164 562065928 /nfs/dbraw/zinc/06/59/28/562065928.db2.gz AMLSPZMXNWHYNG-XHIXVEKRSA-N 2 2 587.812 7.800 1 30 KKEFLP N#Cc1cccc(-c2ccc(C3([NH2+]CC(=O)Nc4ccc(F)c(Cl)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157916 562069901 /nfs/dbraw/zinc/06/99/01/562069901.db2.gz LQJDHAFALWAPFW-UHFFFAOYSA-N 2 2 531.075 6.480 1 30 KKEFLP CC(NOC(=O)c1ccccc1)=[NH+]CCCCCCCCCCCC[NH+]=C(C)NOC(=O)c1ccccc1 ZINC000040602118 562078386 /nfs/dbraw/zinc/07/83/86/562078386.db2.gz POZHNWTUJYKAKW-UHFFFAOYSA-N 2 2 522.690 6.447 1 30 KKEFLP CC(C)NC(NN=Cc1c2ccccc2c(C=NNC(NC(C)C)=[NH+]C(C)C)c2ccccc12)=[NH+]C(C)C ZINC000043968066 562651364 /nfs/dbraw/zinc/65/13/64/562651364.db2.gz XLEDHQRQIQYUBU-LTTYKRRRSA-N 2 2 514.722 5.365 1 30 KKEFLP FC(F)(F)c1ccc(C(F)(F)F)c(C[NH2+][C@H]2CCCC[C@@H]2[NH2+]Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074806 562709880 /nfs/dbraw/zinc/70/98/80/562709880.db2.gz ZUGYVWUZHPCOAF-PMACEKPBSA-N 2 2 566.430 7.952 1 30 KKEFLP C[NH2+]CC(=O)OCc1ccc(Cl)cc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095537871 562754426 /nfs/dbraw/zinc/75/44/26/562754426.db2.gz GEEAPEJKRRVYKA-MXWWLENJSA-N 2 2 751.236 5.843 1 30 KKEFLP CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612285 562785365 /nfs/dbraw/zinc/78/53/65/562785365.db2.gz XZEXMUXIFMQRGK-GPCVZFJPSA-N 2 2 806.973 5.185 1 30 KKEFLP C[C@](O)(c1ccccc1)[NH+]1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCC[N@H+]3[C@@](C)(O)c3ccccc3)cc2)cc1 ZINC000096926982 562802494 /nfs/dbraw/zinc/80/24/94/562802494.db2.gz MYRICNIFBATRIX-KEAHXZLPSA-N 2 2 642.800 5.623 1 30 KKEFLP C[C@](O)(c1ccccc1)[NH+]1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCC[N@@H+]3[C@@](C)(O)c3ccccc3)cc2)cc1 ZINC000096926982 562802495 /nfs/dbraw/zinc/80/24/95/562802495.db2.gz MYRICNIFBATRIX-KEAHXZLPSA-N 2 2 642.800 5.623 1 30 KKEFLP C[NH+](C)[C@](C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@](C)(c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096928529 562802937 /nfs/dbraw/zinc/80/29/37/562802937.db2.gz JPRDIBZCEVEIIN-QJCHGOTKSA-N 2 2 752.960 5.899 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC(C)C)CC1 ZINC000101193543 562809826 /nfs/dbraw/zinc/80/98/26/562809826.db2.gz FXCPTCYLGOZZPT-JBWQAJIJSA-N 2 2 538.740 6.199 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)OC(C)C)CC1 ZINC000101193543 562809827 /nfs/dbraw/zinc/80/98/27/562809827.db2.gz FXCPTCYLGOZZPT-JBWQAJIJSA-N 2 2 538.740 6.199 1 30 KKEFLP C[N+](C)(CCC[N+](C)(C)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150538856 562844087 /nfs/dbraw/zinc/84/40/87/562844087.db2.gz JNNZEWHSNMIBEU-UHFFFAOYSA-P 2 2 938.527 8.020 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[N@@H+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)C[NH+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847561 /nfs/dbraw/zinc/84/75/61/562847561.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[N@H+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)C[NH+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847562 /nfs/dbraw/zinc/84/75/62/562847562.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[NH+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)C[N@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847563 /nfs/dbraw/zinc/84/75/63/562847563.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 2 2 705.859 5.461 1 30 KKEFLP Cc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[NH+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1C)C[N@@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150604190 562847564 /nfs/dbraw/zinc/84/75/64/562847564.db2.gz QSFNNADKNRBZRA-UURVOFGNSA-N 2 2 705.859 5.461 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2cccc(Cl)c2)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309594 562854402 /nfs/dbraw/zinc/85/44/02/562854402.db2.gz ALMLWKGGDNTUIY-UHFFFAOYSA-N 2 2 572.496 8.144 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(Nc2ccccc2)=[NH+]CCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309603 562854416 /nfs/dbraw/zinc/85/44/16/562854416.db2.gz VMXKTJMBMPCZGA-ZNTNEXAZSA-N 2 2 606.126 8.058 1 30 KKEFLP CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2cc(C(=O)N3CC[NH+](C)CC3)ccc21 ZINC000169331388 562859001 /nfs/dbraw/zinc/85/90/01/562859001.db2.gz ALPIYGLFYCLPRY-UHFFFAOYSA-N 2 2 544.828 8.669 1 30 KKEFLP CC[NH+](CC)CCC/[NH+]=C(\C)N(CCC[NH+](CC)CC)c1c2ccc(Cl)cc2nc2ccc(OC)nc21 ZINC000299860715 562893036 /nfs/dbraw/zinc/89/30/36/562893036.db2.gz JQLBKDQQIRZOHW-DFKUXCBWSA-N 3 2 527.157 6.134 1 30 KKEFLP C[NH+]1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474607103 562905394 /nfs/dbraw/zinc/90/53/94/562905394.db2.gz JMLTVAXOUXZBDG-SETSBSEESA-N 2 2 626.179 5.386 1 30 KKEFLP Clc1ccc([C@H](CCCNC(Nc2ccccc2)=[NH+]CCCc2c[nH]c[nH+]2)c2ccccn2)cc1Cl ZINC000026179713 561771556 /nfs/dbraw/zinc/77/15/56/561771556.db2.gz SLTQGRIHHFWDEH-DEOSSOPVSA-N 2 2 521.496 6.714 1 30 KKEFLP Clc1ccc([C@H](CCCNC(Nc2ccccc2)=[NH+]CCCc2c[nH+]c[nH]2)c2ccccn2)cc1Cl ZINC000026179713 561771558 /nfs/dbraw/zinc/77/15/58/561771558.db2.gz SLTQGRIHHFWDEH-DEOSSOPVSA-N 2 2 521.496 6.714 1 30 KKEFLP Clc1ccc([C@@H](CCCNC(NCCCc2c[nH]c[nH+]2)=[NH+]C2CCCCC2)c2ccccn2)cc1Cl ZINC000026183441 561772201 /nfs/dbraw/zinc/77/22/01/561772201.db2.gz HVJVGFNOHSFBRE-XMMPIXPASA-N 2 2 527.544 6.524 1 30 KKEFLP Clc1ccc([C@@H](CCCNC(NCCCc2c[nH+]c[nH]2)=[NH+]C2CCCCC2)c2ccccn2)cc1Cl ZINC000026183441 561772202 /nfs/dbraw/zinc/77/22/02/561772202.db2.gz HVJVGFNOHSFBRE-XMMPIXPASA-N 2 2 527.544 6.524 1 30 KKEFLP C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2c(CC)[nH+]c3ccccc32)c2ccccc2)CC1 ZINC000026831128 561822955 /nfs/dbraw/zinc/82/29/55/561822955.db2.gz GJIXUOZRDMDHKV-LJAQVGFWSA-N 2 2 595.744 6.970 1 30 KKEFLP CC1=C(CCCCCNC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O ZINC000027425732 561858420 /nfs/dbraw/zinc/85/84/20/561858420.db2.gz QNTPEKXSHJGNCQ-UHFFFAOYSA-N 2 2 708.259 8.239 1 30 KKEFLP Oc1cc(F)c(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc1C[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000027866131 561887760 /nfs/dbraw/zinc/88/77/60/561887760.db2.gz GDPKJCFUGCOVMX-UHFFFAOYSA-N 2 2 626.613 6.536 1 30 KKEFLP CN(C/C(=N\OCCn1cc[nH+]c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027888721 561889660 /nfs/dbraw/zinc/88/96/60/561889660.db2.gz AOHIJPJMMHXDHP-BLKHJBHTSA-N 2 2 722.545 7.292 1 30 KKEFLP CC[NH+](CC)CCC[C@@H](C)[NH+]=C(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)NC(C)C ZINC000036284581 562053140 /nfs/dbraw/zinc/05/31/40/562053140.db2.gz GOXFSBYYVFRCOC-OAQYLSRUSA-N 2 2 577.583 5.976 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1Cc1ccccc1 ZINC000043352592 562647976 /nfs/dbraw/zinc/64/79/76/562647976.db2.gz VMTNTZGBFLCYSL-NALVHKTESA-N 2 2 566.960 7.428 1 30 KKEFLP Cc1[nH+]c2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1 ZINC000071296103 562717449 /nfs/dbraw/zinc/71/74/49/562717449.db2.gz UXKNHORJFSOCGQ-BETPUDKTSA-N 2 2 591.756 5.896 1 30 KKEFLP Cc1[nH+]c2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1 ZINC000071296103 562717450 /nfs/dbraw/zinc/71/74/50/562717450.db2.gz UXKNHORJFSOCGQ-BETPUDKTSA-N 2 2 591.756 5.896 1 30 KKEFLP COc1cc[nH+]cc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000073240618 562736890 /nfs/dbraw/zinc/73/68/90/562736890.db2.gz XSGBGNIHTMRFKW-UHFFFAOYSA-N 2 2 569.665 6.145 1 30 KKEFLP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921811 562738850 /nfs/dbraw/zinc/73/88/50/562738850.db2.gz IDCBXBPZTIGYLV-KAYWLYCHSA-N 2 2 602.791 6.479 1 30 KKEFLP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921811 562738851 /nfs/dbraw/zinc/73/88/51/562738851.db2.gz IDCBXBPZTIGYLV-KAYWLYCHSA-N 2 2 602.791 6.479 1 30 KKEFLP CCCCCCCC1CC2CCC3=C(C(=O)OCCCCCCCC4CC5CCC6CC(C)[NH+]=C(N4)N65)C(C)NC(=[NH+]1)N32 ZINC000095558893 562762564 /nfs/dbraw/zinc/76/25/64/562762564.db2.gz CZTJWJLHIXLJLN-DUHJXSFKSA-N 2 2 594.889 6.412 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095588976 562774784 /nfs/dbraw/zinc/77/47/84/562774784.db2.gz PGOMKJLRFYXFBY-JLOSPDJYSA-N 2 2 685.800 5.045 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095588976 562774785 /nfs/dbraw/zinc/77/47/85/562774785.db2.gz PGOMKJLRFYXFBY-JLOSPDJYSA-N 2 2 685.800 5.045 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095588976 562774786 /nfs/dbraw/zinc/77/47/86/562774786.db2.gz PGOMKJLRFYXFBY-JLOSPDJYSA-N 2 2 685.800 5.045 1 30 KKEFLP O=C(OCC[NH+]1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccccc1Nc1cc[nH+]c2cc(C(F)(F)F)ccc12 ZINC000095696553 562788580 /nfs/dbraw/zinc/78/85/80/562788580.db2.gz FLJXFBNHMJIRHA-UHFFFAOYSA-N 2 2 656.549 8.014 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC(C)C)CC1 ZINC000101193550 562809864 /nfs/dbraw/zinc/80/98/64/562809864.db2.gz ZGJVAXUVAGKDTA-JBWQAJIJSA-N 2 2 554.808 6.915 1 30 KKEFLP Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2ccccc2)CCN(/C(=N\C#N)SC(C)C)CC1 ZINC000101193550 562809865 /nfs/dbraw/zinc/80/98/65/562809865.db2.gz ZGJVAXUVAGKDTA-JBWQAJIJSA-N 2 2 554.808 6.915 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3ccc(Cl)cc3)=[NH+]CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309967 562854587 /nfs/dbraw/zinc/85/45/87/562854587.db2.gz FNGXBGVKCLKUCT-ZNTNEXAZSA-N 2 2 654.598 9.102 1 30 KKEFLP CC[NH+](CC)CCC/N=C(\c1cccnc1)N(CCC[NH+](CC)CC)c1cc[nH+]c2cc(Cl)ccc21 ZINC000299857203 562892114 /nfs/dbraw/zinc/89/21/14/562892114.db2.gz DWOIEZLAIPZEDZ-XPXRSFDGSA-N 3 2 509.142 6.000 1 30 KKEFLP C[N@@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474602271 562905200 /nfs/dbraw/zinc/90/52/00/562905200.db2.gz AVLCUFPPWRWCMG-SUYBVONHSA-N 2 2 640.206 5.776 1 30 KKEFLP C[N@H+]1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474602271 562905201 /nfs/dbraw/zinc/90/52/01/562905201.db2.gz AVLCUFPPWRWCMG-SUYBVONHSA-N 2 2 640.206 5.776 1 30 KKEFLP CCOC(=O)c1sc(N(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)Cc2c[nH+]cn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653796700 562913193 /nfs/dbraw/zinc/91/31/93/562913193.db2.gz VSZUAPYSZPDEHJ-UHFFFAOYSA-N 2 2 697.224 7.557 1 30 KKEFLP Cc1c(CC[NH+]2CCN(c3cc(C)cc[nH+]3)CC2)c2cc(C(=O)/C=C/c3ccccc3)cc3c2n1CCC3 ZINC000013740431 561726059 /nfs/dbraw/zinc/72/60/59/561726059.db2.gz BMLOOALXKYLMRW-ZHACJKMWSA-N 2 2 504.678 5.860 1 30 KKEFLP CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083458 561835697 /nfs/dbraw/zinc/83/56/97/561835697.db2.gz QLGNAOOIOKVGLZ-UPCGNWLVSA-N 2 2 532.943 7.375 1 30 KKEFLP C/C(=N\O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000027549425 561867580 /nfs/dbraw/zinc/86/75/80/561867580.db2.gz YTURRWDPRGECNY-CSLYNHGHSA-N 2 2 503.430 5.083 1 30 KKEFLP Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(N2CC[NH+](C)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028337438 561913594 /nfs/dbraw/zinc/91/35/94/561913594.db2.gz IGAKJJAQQCFWMA-GDLZYMKVSA-N 2 2 571.607 5.302 1 30 KKEFLP CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H]([NH2+]Cc1c[nH+]cn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000029228677 562008877 /nfs/dbraw/zinc/00/88/77/562008877.db2.gz QTTAKKFGDIMRIK-CEYGFPBPSA-N 2 2 563.790 7.387 1 30 KKEFLP CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2C(F)(F)F)N2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000029470167 562025440 /nfs/dbraw/zinc/02/54/40/562025440.db2.gz MFBRLBRAUDQILR-MJPNWULPSA-N 2 2 536.642 6.126 1 30 KKEFLP CC(=O)Nc1cccc(C2CC[NH+](CCCNc3[nH+]c4ccccc4n3Cc3ccc(C#N)cc3)CC2)c1 ZINC000035975060 562045977 /nfs/dbraw/zinc/04/59/77/562045977.db2.gz AJAYHXDWVNTBJG-UHFFFAOYSA-N 2 2 506.654 5.596 1 30 KKEFLP CC[NH+](CC)CCC[C@@H](C)NC(NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)=[NH+]C ZINC000036284602 562053171 /nfs/dbraw/zinc/05/31/71/562053171.db2.gz OGFKSCGIJWDKGF-LJQANCHMSA-N 2 2 549.529 5.198 1 30 KKEFLP N#Cc1cccc(-c2ccc(C3([NH2+]CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000038157918 562069846 /nfs/dbraw/zinc/06/98/46/562069846.db2.gz CMJMDFJQANEZRN-UHFFFAOYSA-N 2 2 581.082 7.359 1 30 KKEFLP CC(NOC(=O)Nc1ccccc1)=[NH+]CCCCCCCCCCCC[NH+]=C(C)NOC(=O)Nc1ccccc1 ZINC000043587367 562650017 /nfs/dbraw/zinc/65/00/17/562650017.db2.gz DCSBHLFFZJEEDV-UHFFFAOYSA-N 2 2 552.720 7.231 1 30 KKEFLP C=CCCC[NH2+]C[C@H]([NH2+]CCCNc1cc(=O)c2ccccc2[nH]1)c1cc(Br)cc(Br)c1 ZINC000049745371 562673839 /nfs/dbraw/zinc/67/38/39/562673839.db2.gz OKCSRASCLIHSMK-QHCPKHFHSA-N 2 2 562.350 5.742 1 30 KKEFLP FC(F)(F)c1ccc(C(F)(F)F)c(C[NH2+][C@@H]2CCCC[C@H]2[NH2+]Cc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 ZINC000066074809 562709914 /nfs/dbraw/zinc/70/99/14/562709914.db2.gz ZUGYVWUZHPCOAF-WOJBJXKFSA-N 2 2 566.430 7.952 1 30 KKEFLP COc1ccc(C(=O)/C=C/c2ccc(O)c(C[NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)c2)c(OC)c1 ZINC000071316138 562717876 /nfs/dbraw/zinc/71/78/76/562717876.db2.gz OVOHORZSLVQNDN-ONNFQVAWSA-N 2 2 544.051 5.829 1 30 KKEFLP COc1ccc(C(=O)/C=C/c2cc(C[NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)c(O)c(OC)c2)c(OC)c1 ZINC000071318665 562718620 /nfs/dbraw/zinc/71/86/20/562718620.db2.gz AHMGYTNWXZZFLL-RUDMXATFSA-N 2 2 574.077 5.838 1 30 KKEFLP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921808 562738855 /nfs/dbraw/zinc/73/88/55/562738855.db2.gz IDCBXBPZTIGYLV-RRPNLBNLSA-N 2 2 602.791 6.479 1 30 KKEFLP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000077921808 562738856 /nfs/dbraw/zinc/73/88/56/562738856.db2.gz IDCBXBPZTIGYLV-RRPNLBNLSA-N 2 2 602.791 6.479 1 30 KKEFLP CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[NH2+]CC[NH+](C)C)ccc(c32)C1=O ZINC000096273414 562794514 /nfs/dbraw/zinc/79/45/14/562794514.db2.gz VPVRYPAYFDGMSE-UHFFFAOYSA-N 2 2 550.832 7.480 1 30 KKEFLP C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096926985 562802513 /nfs/dbraw/zinc/80/25/13/562802513.db2.gz SAWODNJDQZCNTR-JPYDVTDNSA-N 2 2 724.906 5.551 1 30 KKEFLP C[NH+](C)[C@@](C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@](C)(c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096928528 562802891 /nfs/dbraw/zinc/80/28/91/562802891.db2.gz JPRDIBZCEVEIIN-PILDEOJGSA-N 2 2 752.960 5.899 1 30 KKEFLP N=C(Nc1cccc(O[C@H]2C[NH2+][C@H](COc3ccc(NC(=[NH2+])c4cccs4)cc3)C2)c1)c1cccs1 ZINC000098209317 562806071 /nfs/dbraw/zinc/80/60/71/562806071.db2.gz MVLJJSCAHWVTFO-NZQKXSOJSA-N 2 2 517.680 5.472 1 30 in-vitro KKEFLP COC(=O)C[C@@H]1CC[N@H+]([C@@H](C#CC(C)C)c2ccc(-n3c[nH+]c(C)c3)c(OC)c2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291210 562851888 /nfs/dbraw/zinc/85/18/88/562851888.db2.gz JXTAMIXHZPMMRQ-FNHKZSGOSA-N 2 2 567.652 6.925 1 30 KKEFLP COC(=O)C[C@@H]1CC[N@@H+]([C@@H](C#CC(C)C)c2ccc(-n3c[nH+]c(C)c3)c(OC)c2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000169291210 562851889 /nfs/dbraw/zinc/85/18/89/562851889.db2.gz JXTAMIXHZPMMRQ-FNHKZSGOSA-N 2 2 567.652 6.925 1 30 KKEFLP C[NH+](C)CCCc1[nH+]c[nH]c1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977456 561752339 /nfs/dbraw/zinc/75/23/39/561752339.db2.gz SZCUOFTYYJGMNW-UHFFFAOYSA-N 2 2 512.420 6.125 1 30 KKEFLP Brc1ccc([C@H](CCNC(NCCCc2c[nH]c[nH+]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026188193 561772996 /nfs/dbraw/zinc/77/29/96/561772996.db2.gz MCGLODCPKAXWAS-VWLOTQADSA-N 2 2 523.523 5.590 1 30 KKEFLP Brc1ccc([C@H](CCNC(NCCCc2c[nH+]c[nH]2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026188193 561772998 /nfs/dbraw/zinc/77/29/98/561772998.db2.gz MCGLODCPKAXWAS-VWLOTQADSA-N 2 2 523.523 5.590 1 30 KKEFLP C=CCN(CC=C)c1nc(N(CC=C)CC=C)[nH+]c(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026494921 561794150 /nfs/dbraw/zinc/79/41/50/561794150.db2.gz HZTWNJQTAFNDOL-UHFFFAOYSA-N 2 2 549.767 5.619 1 30 KKEFLP C=CCN(CC=C)c1nc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)nc(N(CC=C)CC=C)[nH+]1 ZINC000026494921 561794152 /nfs/dbraw/zinc/79/41/52/561794152.db2.gz HZTWNJQTAFNDOL-UHFFFAOYSA-N 2 2 549.767 5.619 1 30 KKEFLP CC[C@@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106829 561840292 /nfs/dbraw/zinc/84/02/92/561840292.db2.gz SUJGSESYFOQYFR-HDICACEKSA-N 2 2 528.748 5.962 1 30 KKEFLP CC[C@@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106829 561840294 /nfs/dbraw/zinc/84/02/94/561840294.db2.gz SUJGSESYFOQYFR-HDICACEKSA-N 2 2 528.748 5.962 1 30 KKEFLP CC[C@@H]1CCCC[N@H+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106829 561840296 /nfs/dbraw/zinc/84/02/96/561840296.db2.gz SUJGSESYFOQYFR-HDICACEKSA-N 2 2 528.748 5.962 1 30 KKEFLP CC[C@@H]1CCCC[N@@H+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106829 561840298 /nfs/dbraw/zinc/84/02/98/561840298.db2.gz SUJGSESYFOQYFR-HDICACEKSA-N 2 2 528.748 5.962 1 30 KKEFLP CC1=C(CCCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)C(=O)c2c(O)cccc2C1=O ZINC000027426937 561858540 /nfs/dbraw/zinc/85/85/40/561858540.db2.gz FAIRTFKOJZPOTL-UHFFFAOYSA-N 2 2 709.243 8.151 1 30 KKEFLP CC1=C(CCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O ZINC000027427991 561858756 /nfs/dbraw/zinc/85/87/56/561858756.db2.gz HOBWXZYFWZTFSY-UHFFFAOYSA-N 2 2 651.163 7.275 1 30 KKEFLP Cc1c(F)cccc1[C@@H](CN(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000027518057 561861843 /nfs/dbraw/zinc/86/18/43/561861843.db2.gz PNZHOGAGCLLDMM-HHHXNRCGSA-N 2 2 587.624 6.864 1 30 KKEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000027870256 561888226 /nfs/dbraw/zinc/88/82/26/561888226.db2.gz WBKRBGCANDALOX-HHHXNRCGSA-N 2 2 516.432 5.358 1 30 KKEFLP N#Cc1cccc(-c2ccc([C@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157866 562069774 /nfs/dbraw/zinc/06/97/74/562069774.db2.gz IFIJZCFVDUUXOH-HKBQPEDESA-N 2 2 528.075 6.847 1 30 KKEFLP C[N@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCC[NH+]4CCOCC4)cc3C2=O)cc1 ZINC000045358947 562662013 /nfs/dbraw/zinc/66/20/13/562662013.db2.gz KXGKXFKSSKOSEP-MWAVMZGNSA-N 2 2 510.678 5.632 1 30 KKEFLP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCC[NH+]4CCOCC4)cc3C2=O)cc1 ZINC000045358947 562662014 /nfs/dbraw/zinc/66/20/14/562662014.db2.gz KXGKXFKSSKOSEP-MWAVMZGNSA-N 2 2 510.678 5.632 1 30 KKEFLP CC[N@H+](CCNC(=NC(=O)c1ccccc1)Oc1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000049694686 562669656 /nfs/dbraw/zinc/66/96/56/562669656.db2.gz BNVUKRIQSUQTEQ-UHFFFAOYSA-N 2 2 594.115 7.024 1 30 KKEFLP CC[N@@H+](CCNC(=NC(=O)c1ccccc1)Oc1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000049694686 562669657 /nfs/dbraw/zinc/66/96/57/562669657.db2.gz BNVUKRIQSUQTEQ-UHFFFAOYSA-N 2 2 594.115 7.024 1 30 KKEFLP Cc1ccc(C(=O)Nc2ccc(CN3CC[NH2+][C@@H](C)C3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053229152 562696621 /nfs/dbraw/zinc/69/66/21/562696621.db2.gz SCVMLTPOIKZIRV-NRFANRHFSA-N 2 2 531.582 5.107 1 30 KKEFLP CC(=O)Nc1cccc(C2CC[NH+](CCCNc3[nH+]c4ccccc4n3Cc3cccc(C#N)c3)CC2)c1 ZINC000058576470 562699746 /nfs/dbraw/zinc/69/97/46/562699746.db2.gz SCDGTWMVTYRAIF-UHFFFAOYSA-N 2 2 506.654 5.596 1 30 KKEFLP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140734 562702543 /nfs/dbraw/zinc/70/25/43/562702543.db2.gz ACDLZFMUEWWOET-AREMUKBSSA-N 2 2 588.764 6.233 1 30 KKEFLP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCOCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140734 562702544 /nfs/dbraw/zinc/70/25/44/562702544.db2.gz ACDLZFMUEWWOET-AREMUKBSSA-N 2 2 588.764 6.233 1 30 KKEFLP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140732 562702581 /nfs/dbraw/zinc/70/25/81/562702581.db2.gz ACDLZFMUEWWOET-SANMLTNESA-N 2 2 588.764 6.233 1 30 KKEFLP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCOCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000060140732 562702582 /nfs/dbraw/zinc/70/25/82/562702582.db2.gz ACDLZFMUEWWOET-SANMLTNESA-N 2 2 588.764 6.233 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@@H+]2CCC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095548344 562759294 /nfs/dbraw/zinc/75/92/94/562759294.db2.gz QKDREOIGKWPZQZ-ZXCIVTBDSA-N 2 2 783.682 9.035 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095548344 562759295 /nfs/dbraw/zinc/75/92/95/562759295.db2.gz QKDREOIGKWPZQZ-ZXCIVTBDSA-N 2 2 783.682 9.035 1 30 KKEFLP COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCn4cc[nH+]c4)c(OC)c3)C2=O)ccc1OCCCn1cc[nH+]c1 ZINC000095595002 562776577 /nfs/dbraw/zinc/77/65/77/562776577.db2.gz LPRITZZOJDLPEP-MKYUKRCKSA-N 2 2 568.674 5.865 1 30 KKEFLP COc1cc[nH+]cc1-c1ccccc1CN1c2ccc(N3CC[NH2+]CC3)cc2Cc2cc(-c3ccc(C#N)cc3)oc2C1=O ZINC000096270544 562793232 /nfs/dbraw/zinc/79/32/32/562793232.db2.gz CSBGNVBFRVOCQG-UHFFFAOYSA-N 2 2 581.676 6.050 1 30 KKEFLP O=C1C=C(NCCC[NH2+]CCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C=C1NCCC[NH2+]CCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000150600090 562847088 /nfs/dbraw/zinc/84/70/88/562847088.db2.gz IVITUIZBXHPNDJ-UHFFFAOYSA-N 4 2 689.692 5.452 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccccc2NC(Nc2ccccc2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309605 562854391 /nfs/dbraw/zinc/85/43/91/562854391.db2.gz IZCQWXHEIJHETL-SHHOIMCASA-N 2 2 634.180 8.838 1 30 KKEFLP COc1ccc(Oc2ccccc2NC(Nc2cccc(Cl)c2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309599 562854395 /nfs/dbraw/zinc/85/43/95/562854395.db2.gz IZVVCJZWHYJPNE-UHFFFAOYSA-N 2 2 600.550 8.924 1 30 KKEFLP Clc1ccc2c(NCCCC[NH+]=C(Nc3ccccc3)Nc3ccc(Oc4cc(Cl)ccc4Cl)cc3)cc[nH+]c2c1 ZINC000169309935 562854512 /nfs/dbraw/zinc/85/45/12/562854512.db2.gz IDFLBJCHTIMSCB-UHFFFAOYSA-N 2 2 604.969 9.569 1 30 KKEFLP CC[NH+]1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@H+]4CC)C=C3)cc2)C=C1 ZINC000377848850 562896463 /nfs/dbraw/zinc/89/64/63/562896463.db2.gz PCMBMQXPVJZJJG-UHFFFAOYSA-N 2 2 526.640 6.420 1 30 KKEFLP CC[NH+]1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@@H+]4CC)C=C3)cc2)C=C1 ZINC000377848850 562896464 /nfs/dbraw/zinc/89/64/64/562896464.db2.gz PCMBMQXPVJZJJG-UHFFFAOYSA-N 2 2 526.640 6.420 1 30 KKEFLP Cc1[nH+]ccn1CC1=CC(=CN[C@@H]2CCCC[C@H]2NC=C2C=C(Cn3cc[nH+]c3C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1 ZINC000377848863 562896472 /nfs/dbraw/zinc/89/64/72/562896472.db2.gz QYKDUYCNHPNRAV-KKLWWLSJSA-O 2 2 623.866 6.037 1 30 KKEFLP C[NH2+]C[C@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1Cc1c[nH+]c(N)cc1CCc1ccccc1 ZINC000085630525 565162960 /nfs/dbraw/zinc/16/29/60/565162960.db2.gz DDTPCQNEZKGRMC-OJANRJRPSA-N 2 2 601.788 5.464 1 30 biogenic,in-vitro KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Br)cc(Br)cc3c(=O)c21 ZINC000027083081 561835411 /nfs/dbraw/zinc/83/54/11/561835411.db2.gz KVDRSZMCONOASG-WGGIXONOSA-N 2 2 599.289 6.543 1 30 KKEFLP O=c1c2cc(Cl)ccc2[nH]c2c1C(=[NH+]CCC[NH+]1CCCC1)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027090999 561837172 /nfs/dbraw/zinc/83/71/72/561837172.db2.gz CPSACBPLLJEWNU-RWGYWVCDSA-N 2 2 502.873 6.493 1 30 KKEFLP CC[C@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106832 561840333 /nfs/dbraw/zinc/84/03/33/561840333.db2.gz SUJGSESYFOQYFR-ROUUACIJSA-N 2 2 528.748 6.611 1 30 KKEFLP CC[C@H]1CCCC[NH+]1CC(=O)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCCC[C@@H]4CC)sc3cc2s1 ZINC000027106832 561840335 /nfs/dbraw/zinc/84/03/35/561840335.db2.gz SUJGSESYFOQYFR-ROUUACIJSA-N 2 2 528.748 6.611 1 30 KKEFLP C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[N@H+]5C[C@H](C)C[C@H](C)C5)sc4cc3s2)C1 ZINC000027184048 561842116 /nfs/dbraw/zinc/84/21/16/561842116.db2.gz IITMPFUJXRCRPM-TVFCKZIOSA-N 2 2 528.748 5.388 1 30 KKEFLP C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[N@@H+]5C[C@H](C)C[C@H](C)C5)sc4cc3s2)C1 ZINC000027184048 561842118 /nfs/dbraw/zinc/84/21/18/561842118.db2.gz IITMPFUJXRCRPM-TVFCKZIOSA-N 2 2 528.748 5.388 1 30 KKEFLP CC1=C(CCCCC(=O)OCc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O ZINC000027424736 561858229 /nfs/dbraw/zinc/85/82/29/561858229.db2.gz XHOFWWQWPSXKDG-UHFFFAOYSA-N 2 2 679.217 8.056 1 30 KKEFLP CC(C)C1CC[NH+](C2CC[NH+]([C@@H](C/C=C/Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccc(F)c3)CC2)CC1 ZINC000027517470 561861205 /nfs/dbraw/zinc/86/12/05/561861205.db2.gz JRZLUVGKYNJNEN-RXRJIKADSA-N 2 2 584.664 8.926 1 30 KKEFLP Cc1c(F)cccc1[C@H](CN(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000027518058 561861849 /nfs/dbraw/zinc/86/18/49/561861849.db2.gz PNZHOGAGCLLDMM-MHZLTWQESA-N 2 2 587.624 6.864 1 30 KKEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000027877509 561888775 /nfs/dbraw/zinc/88/87/75/561888775.db2.gz XDXQZGILJBYQMV-MUUNZHRXSA-N 2 2 530.459 5.353 1 30 KKEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000027877516 561888792 /nfs/dbraw/zinc/88/87/92/561888792.db2.gz XDXQZGILJBYQMV-NDEPHWFRSA-N 2 2 530.459 5.353 1 30 KKEFLP CN(C/C(=N\OCCCn1cc[nH+]c1)[C@@H](CC[NH+]1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000027896348 561890265 /nfs/dbraw/zinc/89/02/65/561890265.db2.gz IILGQXXXFXWYDL-ZYMAJTIOSA-N 2 2 736.572 7.682 1 30 KKEFLP CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(C[N@@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000028769446 561960884 /nfs/dbraw/zinc/96/08/84/561960884.db2.gz QYQVXKXRNAUAAF-QMAWQEONSA-N 2 2 722.315 7.237 1 30 KKEFLP CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(C[N@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@@H](C)c3nnc(C)n3-4)C2)c1 ZINC000028769446 561960886 /nfs/dbraw/zinc/96/08/86/561960886.db2.gz QYQVXKXRNAUAAF-QMAWQEONSA-N 2 2 722.315 7.237 1 30 KKEFLP CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(C[N@@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000028769448 561960898 /nfs/dbraw/zinc/96/08/98/561960898.db2.gz QYQVXKXRNAUAAF-XKRGQUBXSA-N 2 2 722.315 7.237 1 30 KKEFLP CCOC(=O)CCCC[N+](=O)C(c1cccnc1)c1cccc(C[N@H+]2CCc3c(sc4c3C(c3ccccc3Cl)=N[C@H](C)c3nnc(C)n3-4)C2)c1 ZINC000028769448 561960900 /nfs/dbraw/zinc/96/09/00/561960900.db2.gz QYQVXKXRNAUAAF-XKRGQUBXSA-N 2 2 722.315 7.237 1 30 KKEFLP CCCCCCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCC[NH2+]CC[NH+](C)C)C2=O ZINC000049757411 562675990 /nfs/dbraw/zinc/67/59/90/562675990.db2.gz DLADPERZHONSFK-UHFFFAOYSA-N 2 2 508.751 6.310 1 30 KKEFLP COc1cc(C#Cc2c3cc(-c4ccc(C[NH+]5CCOCC5)cc4)ccc3n(C)c2-c2c[nH+]cn2C)cc(OC)c1 ZINC000064691715 562708977 /nfs/dbraw/zinc/70/89/77/562708977.db2.gz SSPFGEFFCRGEBS-UHFFFAOYSA-N 2 2 546.671 5.495 3 30 KKEFLP C[NH2+]CC(=O)OCc1cc(F)c(F)cc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095539919 562755396 /nfs/dbraw/zinc/75/53/96/562755396.db2.gz KEMGKWVLMANUTF-BCNAJIDNSA-N 2 2 752.771 5.468 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@@H+]2CCC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095548343 562759288 /nfs/dbraw/zinc/75/92/88/562759288.db2.gz QKDREOIGKWPZQZ-TWBNNKTJSA-N 2 2 783.682 9.035 1 30 KKEFLP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095548343 562759289 /nfs/dbraw/zinc/75/92/89/562759289.db2.gz QKDREOIGKWPZQZ-TWBNNKTJSA-N 2 2 783.682 9.035 1 30 KKEFLP COc1cc(/C=C2\CC/C(=C\c3ccc(OCCn4cc[nH+]c4)c(OC)c3)C2=O)ccc1OCCn1cc[nH+]c1 ZINC000095595045 562776616 /nfs/dbraw/zinc/77/66/16/562776616.db2.gz UXKPPKNXTMTAOR-RPCRKUJJSA-N 2 2 540.620 5.085 1 30 KKEFLP COc1ccc2c(c1)[nH]c1c2cc(/C=[NH+]/CCCCCNc2c3ccccc3[nH+]c3c2CCCC3)c(O)c1CC=C(C)C ZINC000103238991 562819244 /nfs/dbraw/zinc/81/92/44/562819244.db2.gz MOOZFZXDLNKCFZ-FNTLCPBMSA-N 2 2 574.769 8.672 1 30 KKEFLP Clc1ccc2c(NCCCC[NH+]=C(Nc3ccccc3)Nc3ccccc3Oc3cc(Cl)ccc3Cl)cc[nH+]c2c1 ZINC000169307705 562853911 /nfs/dbraw/zinc/85/39/11/562853911.db2.gz ZPTYESIZTOMBAF-UHFFFAOYSA-N 2 2 604.969 9.569 1 30 KKEFLP Clc1ccc2c(NCCC[NH+]=C(Nc3ccccc3)Nc3ccccc3Oc3cc(Cl)ccc3Cl)cc[nH+]c2c1 ZINC000169307704 562853923 /nfs/dbraw/zinc/85/39/23/562853923.db2.gz PYZUFJACTRMJJU-UHFFFAOYSA-N 2 2 590.942 9.179 1 30 KKEFLP Clc1ccc(NC(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)=[NH+]CCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169309945 562854502 /nfs/dbraw/zinc/85/45/02/562854502.db2.gz KDDZRHGKICXSSY-UHFFFAOYSA-N 2 2 639.414 10.222 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3ccccc3)=[NH+]CCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309960 562854552 /nfs/dbraw/zinc/85/45/52/562854552.db2.gz CRQBHRXHXDWBKJ-SHHOIMCASA-N 2 2 634.180 8.838 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3ccc(Cl)cc3)=[NH+]CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309956 562854594 /nfs/dbraw/zinc/85/45/94/562854594.db2.gz BLRJCMSBCVSSKL-UHFFFAOYSA-N 2 2 586.523 8.534 1 30 KKEFLP COC(=O)C(C)=Cc1ccc(Oc2ccc(NC(Nc3cccc(Cl)c3)=[NH+]CCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309965 562854606 /nfs/dbraw/zinc/85/46/06/562854606.db2.gz SZMIENDWCSXMKT-YYDJUVGSSA-N 2 2 668.625 9.492 1 30 KKEFLP CC(C)(C)OC(=O)N1CCC(/[NH+]=C/[C@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cncc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704614 562869051 /nfs/dbraw/zinc/86/90/51/562869051.db2.gz XUJGARPHVNNEMZ-UEQDWYHGSA-N 2 2 586.619 5.284 1 30 KKEFLP Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1CC[NH+](C)CC1)C(=O)C(=O)C3C(C)C)c(C=NN1CC[NH+](C)CC1)c(O)c(O)c2C(C)C ZINC000473243996 562904834 /nfs/dbraw/zinc/90/48/34/562904834.db2.gz HLYFXTVNUYKAOJ-RWFFLGESSA-N 2 2 712.892 5.475 1 30 KKEFLP C[NH2+]C[C@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630498 565163110 /nfs/dbraw/zinc/16/31/10/565163110.db2.gz AGRHJXQPUAIBKZ-CIMVZPIYSA-N 2 2 615.815 5.886 1 30 biogenic,in-vitro KKEFLP CCc1cc2c([nH+]c1N)C#CCc1cc(O)c3c(c1[C@H]1Oc4c(ccc5c4[C@@]4(CC[C@@H](C4)C2)Cc2cc(O)cc(OC)c2-5)[C@@H]1COC(C)=O)C=C[C@@H]([NH2+]C)CO3 ZINC000085568285 519088635 /nfs/dbraw/zinc/08/86/35/519088635.db2.gz PXJNUKYBEUBRRE-ONCXVNBFSA-N 2 2 753.896 6.831 1 30 biogenic,in-vitro KKEFLP C=C[C@H]1C[NH+]2CCc3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004508 561701142 /nfs/dbraw/zinc/70/11/42/561701142.db2.gz PHLJPJICTIGOKC-RZVVXSKCSA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[NH+]2CCc3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004508 561701145 /nfs/dbraw/zinc/70/11/45/561701145.db2.gz PHLJPJICTIGOKC-RZVVXSKCSA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[N@H+]2CCc3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004508 561701147 /nfs/dbraw/zinc/70/11/47/561701147.db2.gz PHLJPJICTIGOKC-RZVVXSKCSA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[N@@H+]2CCc3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004508 561701148 /nfs/dbraw/zinc/70/11/48/561701148.db2.gz PHLJPJICTIGOKC-RZVVXSKCSA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[NH+]2CCc3c4ccc(O)c([C@H]5CCC[N@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004505 561701165 /nfs/dbraw/zinc/70/11/65/561701165.db2.gz PHLJPJICTIGOKC-XKYMZAEISA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[NH+]2CCc3c4ccc(O)c([C@H]5CCC[N@@H+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004505 561701166 /nfs/dbraw/zinc/70/11/66/561701166.db2.gz PHLJPJICTIGOKC-XKYMZAEISA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[N@H+]2CCc3c4ccc(O)c([C@H]5CCC[NH+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004505 561701168 /nfs/dbraw/zinc/70/11/68/561701168.db2.gz PHLJPJICTIGOKC-XKYMZAEISA-N 3 2 549.763 6.462 1 30 KKEFLP C=C[C@H]1C[N@@H+]2CCc3c4ccc(O)c([C@H]5CCC[NH+]5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000006004505 561701170 /nfs/dbraw/zinc/70/11/70/561701170.db2.gz PHLJPJICTIGOKC-XKYMZAEISA-N 3 2 549.763 6.462 1 30 KKEFLP CN(C(=O)[C@@H](CCCCC(N)=[NH2+])NC(=O)[C@H](CCCCC(N)=[NH2+])NC(=O)OCc1ccccc1)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC000026380135 561783205 /nfs/dbraw/zinc/78/32/05/561783205.db2.gz ZDDFRNHHWJSVBN-XEIKXNLXSA-N 2 2 738.846 5.101 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3c(Cl)ccc(Cl)c3c(=O)c21 ZINC000027090908 561837182 /nfs/dbraw/zinc/83/71/82/561837182.db2.gz YUHUYFZEZWKDKH-CTROIIRISA-N 2 2 511.280 6.613 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Cl)cc(Cl)cc3c(=O)c21 ZINC000027091443 561837257 /nfs/dbraw/zinc/83/72/57/561837257.db2.gz KSWLOMZLHFMSKS-OPBKRJIVSA-N 2 2 510.387 6.325 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Cl)cc(Cl)cc3c(=O)c21 ZINC000027091450 561837324 /nfs/dbraw/zinc/83/73/24/561837324.db2.gz KSWLOMZLHFMSKS-WGGIXONOSA-N 2 2 510.387 6.325 1 30 KKEFLP C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Br)cc3c(=O)c21 ZINC000027099899 561838530 /nfs/dbraw/zinc/83/85/30/561838530.db2.gz YOWZLMSYAHNWHH-OIRWQNPYSA-N 2 2 520.393 5.780 1 30 KKEFLP Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC[NH2+][C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000045339436 562661611 /nfs/dbraw/zinc/66/16/11/562661611.db2.gz NUPNDTJATGHILB-NHCUHLMSSA-N 2 2 518.477 5.232 1 30 KKEFLP [NH2+]=C(NN=Cc1c2ccccc2c(C=NNC(=[NH2+])N[C@H]2CCc3ccccc32)c2ccccc12)N[C@H]1CCc2ccccc21 ZINC000058623468 562701116 /nfs/dbraw/zinc/70/11/16/562701116.db2.gz CXUOKBBGFCGVFQ-HNKBSWCXSA-N 2 2 578.724 6.264 1 30 KKEFLP C[NH2+]CC(=O)OCc1c(F)cccc1N(C)C(=O)O[C@@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095536621 562753996 /nfs/dbraw/zinc/75/39/96/562753996.db2.gz DATJRULJAATFNZ-MXWWLENJSA-N 2 2 734.781 5.329 1 30 KKEFLP C[NH2+]CC(=O)OCc1cc(F)ccc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000095540011 562755468 /nfs/dbraw/zinc/75/54/68/562755468.db2.gz CWEDMKSBPXNIAK-UARJTGKKSA-N 2 2 734.781 5.329 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592636 562776023 /nfs/dbraw/zinc/77/60/23/562776023.db2.gz NDMFPONKHVEFKT-JLOSPDJYSA-N 2 2 702.255 5.559 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592636 562776024 /nfs/dbraw/zinc/77/60/24/562776024.db2.gz NDMFPONKHVEFKT-JLOSPDJYSA-N 2 2 702.255 5.559 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592636 562776025 /nfs/dbraw/zinc/77/60/25/562776025.db2.gz NDMFPONKHVEFKT-JLOSPDJYSA-N 2 2 702.255 5.559 1 30 KKEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095592636 562776026 /nfs/dbraw/zinc/77/60/26/562776026.db2.gz NDMFPONKHVEFKT-JLOSPDJYSA-N 2 2 702.255 5.559 1 30 KKEFLP C[NH+](C)[C@@](C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@](C)(c3ccccc3)[NH+](C)C)cc2)cc1)c1ccccc1 ZINC000096928527 562802898 /nfs/dbraw/zinc/80/28/98/562802898.db2.gz JPRDIBZCEVEIIN-FDVQSTIFSA-N 2 2 752.960 5.899 1 30 KKEFLP C[NH+](C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000096928530 562802922 /nfs/dbraw/zinc/80/29/22/562802922.db2.gz MCGLJAASUBEJFL-ATUXXYJQSA-N 2 2 752.960 5.291 1 30 KKEFLP C[NH+](C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)[NH+](C)C)cc2)cc1 ZINC000096928531 562802928 /nfs/dbraw/zinc/80/29/28/562802928.db2.gz MCGLJAASUBEJFL-IWWWZYECSA-N 2 2 752.960 5.291 1 30 KKEFLP C[N@@H+]1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934416 562803807 /nfs/dbraw/zinc/80/38/07/562803807.db2.gz ZAJXTBMOYZKICU-REJZOPRKSA-N 2 2 596.722 5.264 1 30 KKEFLP C[N@H+]1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934416 562803808 /nfs/dbraw/zinc/80/38/08/562803808.db2.gz ZAJXTBMOYZKICU-REJZOPRKSA-N 2 2 596.722 5.264 1 30 KKEFLP CS/C(=N/C#N)N1CCC(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)[nH+]c4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193547 562809782 /nfs/dbraw/zinc/80/97/82/562809782.db2.gz PCKFHDSMTDRGJM-BBNFOJLBSA-N 2 2 526.754 6.137 1 30 KKEFLP CS/C(=N/C#N)N1CCC(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)[nH+]c4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193547 562809783 /nfs/dbraw/zinc/80/97/83/562809783.db2.gz PCKFHDSMTDRGJM-BBNFOJLBSA-N 2 2 526.754 6.137 1 30 KKEFLP Oc1cccc2c3cc[nH+]c([C@@H]4[C@@H]5O[C@@]56CC/C=C\CCCC[N@@H+]5CC[C@@H]4[C@@]4(C5)CC/C=C\CCCC[NH2+][C@@H]64)c3[nH]c21 ZINC000102167504 562812822 /nfs/dbraw/zinc/81/28/22/562812822.db2.gz QKBZTZVPMNKKGN-QFQJZDFCSA-N 3 2 566.790 6.964 1 30 KKEFLP C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4oc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)nc4c3)ccc2o1)c1ccccc1 ZINC000150598867 562846927 /nfs/dbraw/zinc/84/69/27/562846927.db2.gz VBTYYXGXPNVIIP-JEGXQRANSA-N 2 2 720.874 7.302 1 30 KKEFLP Clc1ccc(NC(Nc2ccccc2Oc2cc(Cl)ccc2Cl)=[NH+]CCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000169307710 562853929 /nfs/dbraw/zinc/85/39/29/562853929.db2.gz KZSQPRMLGZIJLH-UHFFFAOYSA-N 2 2 625.387 9.832 1 30 KKEFLP COc1ccc(Oc2ccc(NC(Nc3cccc(Cl)c3)=[NH+]CCCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1 ZINC000169309954 562854601 /nfs/dbraw/zinc/85/46/01/562854601.db2.gz WMIQXCKNTIOUGV-UHFFFAOYSA-N 2 2 600.550 8.924 1 30 KKEFLP N=C(Nc1cccc(CO[C@H]2C[NH2+][C@H](COCc3cccc(NC(=[NH2+])c4cccs4)c3)C2)c1)c1cccs1 ZINC000222227124 562879803 /nfs/dbraw/zinc/87/98/03/562879803.db2.gz GPVRORSBZUBDJB-LOSJGSFVSA-N 2 2 545.734 5.348 1 30 KKEFLP N=C(Nc1cccc(COC[C@@H]2C[C@@H](OCc3cccc(NC(=[NH2+])c4cccs4)c3)C[NH2+]2)c1)c1cccs1 ZINC000222227124 562879804 /nfs/dbraw/zinc/87/98/04/562879804.db2.gz GPVRORSBZUBDJB-LOSJGSFVSA-N 2 2 545.734 5.348 1 30 KKEFLP C[NH+]1CCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474607101 562905433 /nfs/dbraw/zinc/90/54/33/562905433.db2.gz JMLTVAXOUXZBDG-QCDSWUKFSA-N 2 2 626.179 5.386 1 30 KKEFLP COc1c(Br)cc(C/C(=N\O)C(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br ZINC000653723620 562908926 /nfs/dbraw/zinc/90/89/26/562908926.db2.gz PEIKQAJYVPEWSH-YXTVXKGXSA-N 2 2 900.302 5.171 1 30 KKEFLP