smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)c(OC)c1OC ZINC000011880343 562979735 /nfs/dbraw/zinc/97/97/35/562979735.db2.gz YUFRGBAYYAZQPT-QHCPKHFHSA-N 1 2 436.508 3.584 1 0 IHAFLO COc1ccc(C[N@H+]2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)c(OC)c1OC ZINC000011880343 562979736 /nfs/dbraw/zinc/97/97/36/562979736.db2.gz YUFRGBAYYAZQPT-QHCPKHFHSA-N 1 2 436.508 3.584 1 0 IHAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2nc(CN3CCCCC3=O)cs2)CC1 ZINC000013817459 563009553 /nfs/dbraw/zinc/00/95/53/563009553.db2.gz HYROFOKEXWNSCZ-UHFFFAOYSA-N 1 2 428.602 3.765 1 0 IHAFLO O=C1OCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293128 563030919 /nfs/dbraw/zinc/03/09/19/563030919.db2.gz QKJLOTFQPVMUTF-JTHBVZDNSA-N 1 2 427.495 3.611 1 0 IHAFLO O=C(Cc1ccccn1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027411959 563041888 /nfs/dbraw/zinc/04/18/88/563041888.db2.gz KKXWFFNNTODCTJ-VWLOTQADSA-N 1 2 432.955 3.705 1 0 IHAFLO COC(C[NH2+][C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1)OC ZINC000028124986 563051230 /nfs/dbraw/zinc/05/12/30/563051230.db2.gz FUXZKJRJNUZTKJ-SQJMNOBHSA-N 1 2 434.492 3.703 1 0 IHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4ccccc4)cc[nH]c3=O)[nH]c21 ZINC000028703490 563061726 /nfs/dbraw/zinc/06/17/26/563061726.db2.gz LQRBWXDBMNHGCK-FQEVSTJZSA-N 1 2 426.480 3.558 1 0 IHAFLO COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCC[NH+]1CCOCC1 ZINC000028819864 563065262 /nfs/dbraw/zinc/06/52/62/563065262.db2.gz IMWLRARKGKMHRF-UHFFFAOYSA-N 1 2 437.323 3.873 1 0 IHAFLO CC[C@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000036382424 563094025 /nfs/dbraw/zinc/09/40/25/563094025.db2.gz HXNXVPUSMFYPQX-JOCHJYFZSA-N 1 2 442.567 3.849 3 0 IHAFLO COc1ccc(COc2cc(-n3c[nH+]c4cc(OC)c(OC)cc43)sc2C(N)=O)cc1 ZINC000040408099 563101550 /nfs/dbraw/zinc/10/15/50/563101550.db2.gz SBNGSSJCJRSCAZ-UHFFFAOYSA-N 1 2 439.493 3.791 1 0 IHAFLO COc1ccc(-c2nc3c(ncc(Br)c3N3CC[NH+](CC4CC4)CC3)[nH]2)cc1 ZINC000049034968 563136207 /nfs/dbraw/zinc/13/62/07/563136207.db2.gz SJSGETNZEOIGHE-UHFFFAOYSA-N 1 2 442.361 3.928 1 0 IHAFLO COc1cc(C(=O)c2c(OC)cnn([C@H](C)c3ccccc3)c2=O)ccc1-n1c[nH+]c(C)c1 ZINC000095573574 563185184 /nfs/dbraw/zinc/18/51/84/563185184.db2.gz VQJIBURSEDNDDM-QGZVFWFLSA-N 1 2 444.491 3.595 1 0 IHAFLO O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)[N@H+]2Cc1ccc(Cl)cc1 ZINC000095667407 563194403 /nfs/dbraw/zinc/19/44/03/563194403.db2.gz KLVVDZRBRPBMRO-GOTSBHOMSA-N 1 2 433.939 3.590 1 0 IHAFLO O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)[N@@H+]2Cc1ccc(Cl)cc1 ZINC000095667407 563194405 /nfs/dbraw/zinc/19/44/05/563194405.db2.gz KLVVDZRBRPBMRO-GOTSBHOMSA-N 1 2 433.939 3.590 1 0 IHAFLO CC(C)Cn1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000003959042 132268453 /nfs/dbraw/zinc/26/84/53/132268453.db2.gz CQRCDHRWALTPAG-UHFFFAOYSA-N 1 2 443.551 3.507 3 0 IHAFLO Cn1cc[nH+]c1-c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1 ZINC000003815601 562938565 /nfs/dbraw/zinc/93/85/65/562938565.db2.gz ANYDGTKZBSTRJJ-UHFFFAOYSA-N 1 2 445.435 3.755 1 0 IHAFLO CCC[NH+]1CCN(C(=O)c2ccc(C[S@@](=O)c3ccc(Br)cc3)o2)CC1 ZINC000009115571 562967193 /nfs/dbraw/zinc/96/71/93/562967193.db2.gz OPYQRMVITKASKJ-SANMLTNESA-N 1 2 439.375 3.518 3 0 IHAFLO COc1cc(C)ccc1CN1CC[NH+]([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927148 563026073 /nfs/dbraw/zinc/02/60/73/563026073.db2.gz PPLIBGVHLPPEBD-QHCPKHFHSA-N 1 2 433.596 3.804 1 0 IHAFLO COc1cc(C)ccc1C[NH+]1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927148 563026074 /nfs/dbraw/zinc/02/60/74/563026074.db2.gz PPLIBGVHLPPEBD-QHCPKHFHSA-N 1 2 433.596 3.804 1 0 IHAFLO COC(C[NH2+][C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1)OC ZINC000028124974 563051225 /nfs/dbraw/zinc/05/12/25/563051225.db2.gz FUXZKJRJNUZTKJ-PXDATVDWSA-N 1 2 434.492 3.703 1 0 IHAFLO Cc1cccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)c1 ZINC000028703537 563061709 /nfs/dbraw/zinc/06/17/09/563061709.db2.gz CECGELAIBOUHKM-OAQYLSRUSA-N 1 2 440.507 3.866 1 0 IHAFLO O=C([O-])c1ccc(C[NH2+]CCC[NH2+]CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000040896753 563110455 /nfs/dbraw/zinc/11/04/55/563110455.db2.gz AOXQOEMASXXIAZ-UHFFFAOYSA-N 1 2 433.508 3.885 1 0 IHAFLO O=C(Nc1ccccc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000045289990 563128713 /nfs/dbraw/zinc/12/87/13/563128713.db2.gz RPLGLPFQGFBRBL-IBGZPJMESA-N 1 2 428.500 3.681 1 0 IHAFLO O=C(NCCc1ccccc1)c1cnc(NCCCn2cc[nH+]c2)nc1Nc1ccccc1 ZINC000045324025 563130826 /nfs/dbraw/zinc/13/08/26/563130826.db2.gz JNYWDSHGBBDSFH-UHFFFAOYSA-N 1 2 441.539 3.891 1 0 IHAFLO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000059833479 563146787 /nfs/dbraw/zinc/14/67/87/563146787.db2.gz HFDGPYOTOPHQJX-PZJWPPBQSA-N 1 2 433.000 3.723 3 0 IHAFLO COc1ccc(CN2CCCn3c(-c4ccc(-n5c[nH+]c(C)c5)c(OC)c4)nnc32)cc1 ZINC000066104084 563158659 /nfs/dbraw/zinc/15/86/59/563158659.db2.gz LMFRRXSPCPRHFM-UHFFFAOYSA-N 1 2 430.512 3.867 1 0 IHAFLO COc1ccccc1C(=O)c1cnc(NC2CCN(c3[nH]c4ccccc4[nH+]3)CC2)nc1 ZINC000072176277 563165579 /nfs/dbraw/zinc/16/55/79/563165579.db2.gz WRWBEOKKFSBSLE-UHFFFAOYSA-N 1 2 428.496 3.673 1 0 IHAFLO Cc1cc(C)cc(Nc2ncnc3cc4oc(=O)n(CCC[NH+]5CCOCC5)c4cc32)c1 ZINC000084704826 563176698 /nfs/dbraw/zinc/17/66/98/563176698.db2.gz GEYZVGCNGAPMHN-UHFFFAOYSA-N 1 2 433.512 3.620 1 0 IHAFLO O=C(CCCN1CC[NH+](CC[C@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022925163 563025865 /nfs/dbraw/zinc/02/58/65/563025865.db2.gz FFJCVBWFDDSTLZ-IBGZPJMESA-N 1 2 426.507 3.991 1 0 IHAFLO O=C(CCC[NH+]1CCN(CC[C@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022925163 563025866 /nfs/dbraw/zinc/02/58/66/563025866.db2.gz FFJCVBWFDDSTLZ-IBGZPJMESA-N 1 2 426.507 3.991 1 0 IHAFLO CCOc1ccc(Cl)cc1CN1CC[NH+](CC(=O)N2c3ccccc3C[C@H]2C)CC1 ZINC000022941507 563026947 /nfs/dbraw/zinc/02/69/47/563026947.db2.gz QSFIOZUTOJIBTH-GOSISDBHSA-N 1 2 427.976 3.834 1 0 IHAFLO Fc1ccc([C@H]2C[C@@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376457 563031102 /nfs/dbraw/zinc/03/11/02/563031102.db2.gz HLRUIZCWWSCWOZ-FYYLOGMGSA-N 1 2 442.579 3.761 1 0 IHAFLO O=C(Cc1ccccn1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027411953 563041864 /nfs/dbraw/zinc/04/18/64/563041864.db2.gz KKXWFFNNTODCTJ-RUZDIDTESA-N 1 2 432.955 3.705 1 0 IHAFLO C=C1N=C(Cn2cc[nH+]c2)C(C(=O)OC)[C@@H](c2ccccc2OC(F)F)C1C(=O)OCC ZINC000027724535 563046036 /nfs/dbraw/zinc/04/60/36/563046036.db2.gz LNKDIPPYCQFNAZ-KOXKPCSVSA-N 1 2 447.438 3.976 1 0 IHAFLO Clc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(Nc3ccccc3)n2)cc1 ZINC000028570774 563059103 /nfs/dbraw/zinc/05/91/03/563059103.db2.gz TYTFAOQPMRDEDD-UHFFFAOYSA-N 1 2 425.924 3.756 1 0 IHAFLO CCN(CC)c1cc(OC)c(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1Cl ZINC000029211151 563076642 /nfs/dbraw/zinc/07/66/42/563076642.db2.gz HGYKDYRWKCTKGW-IBGZPJMESA-N 1 2 445.991 3.826 1 0 IHAFLO CCN(CC)c1cc(OC)c(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1Cl ZINC000029211151 563076643 /nfs/dbraw/zinc/07/66/43/563076643.db2.gz HGYKDYRWKCTKGW-IBGZPJMESA-N 1 2 445.991 3.826 1 0 IHAFLO O=C(N[C@@H]1CCCc2ccccc21)N1Cc2ccccc2N(CC[NH+]2CCOCC2)C1=O ZINC000040424297 563102995 /nfs/dbraw/zinc/10/29/95/563102995.db2.gz NURSILDGFIXGBS-JOCHJYFZSA-N 1 2 434.540 3.548 1 0 IHAFLO CSCC[C@H](c1nnnn1C1CCCC1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000073333782 563172513 /nfs/dbraw/zinc/17/25/13/563172513.db2.gz YTAAPLITHGMSQF-HXUWFJFHSA-N 1 2 441.605 3.563 3 0 IHAFLO Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2cccc(C(=O)c3ccccc3)c2)CC1 ZINC000084711324 563177471 /nfs/dbraw/zinc/17/74/71/563177471.db2.gz LWLQRZIVDVWBMW-XMMPIXPASA-N 1 2 430.548 3.788 1 0 IHAFLO O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095569860 563184240 /nfs/dbraw/zinc/18/42/40/563184240.db2.gz ZMVPLGMEDYXUHP-CIFMFNLYSA-N 1 2 433.552 3.506 3 0 IHAFLO O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000095569860 563184242 /nfs/dbraw/zinc/18/42/42/563184242.db2.gz ZMVPLGMEDYXUHP-CIFMFNLYSA-N 1 2 433.552 3.506 3 0 IHAFLO CC[C@@H](c1nnnn1-c1ccc(OC)cc1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095604357 563193710 /nfs/dbraw/zinc/19/37/10/563193710.db2.gz PNPGDONJIOTFBI-FQEVSTJZSA-N 1 2 433.516 3.514 3 0 IHAFLO Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1C ZINC000012570732 562982661 /nfs/dbraw/zinc/98/26/61/562982661.db2.gz QXUIRXVRLULLCN-QFIPXVFZSA-N 1 2 434.584 3.680 3 0 IHAFLO Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2O)c1F ZINC000013474054 562988661 /nfs/dbraw/zinc/98/86/61/562988661.db2.gz PLQZURZWZWZNAM-UHFFFAOYSA-N 1 2 442.422 3.944 1 0 IHAFLO CC(C)c1ccc(N2CC[NH+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)CC2)cc1 ZINC000013523172 562991436 /nfs/dbraw/zinc/99/14/36/562991436.db2.gz PDCJPFURXZYCSG-UHFFFAOYSA-N 1 2 448.592 3.850 1 0 IHAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1 ZINC000013556906 562993193 /nfs/dbraw/zinc/99/31/93/562993193.db2.gz JQSMVIQRTYWIED-UHFFFAOYSA-N 1 2 440.563 3.774 1 0 IHAFLO O=C(Cc1ccncc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000026266292 563030373 /nfs/dbraw/zinc/03/03/73/563030373.db2.gz QIVUVRPLLRMTDC-VWLOTQADSA-N 1 2 432.955 3.705 1 0 IHAFLO COc1cc2nc(NCCCCCCCNC(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027629310 563044756 /nfs/dbraw/zinc/04/47/56/563044756.db2.gz QRWMUWUGGNFFIH-UHFFFAOYSA-N 1 2 427.505 3.615 1 0 IHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4cccc(F)c4)cc[nH]c3=O)[nH]c21 ZINC000028703499 563061664 /nfs/dbraw/zinc/06/16/64/563061664.db2.gz XMRDJZYWIDOPTO-HXUWFJFHSA-N 1 2 444.470 3.697 1 0 IHAFLO COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029213434 563076730 /nfs/dbraw/zinc/07/67/30/563076730.db2.gz RQKVNDGFOVLJKO-HNNXBMFYSA-N 1 2 439.339 3.641 1 0 IHAFLO COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029213434 563076731 /nfs/dbraw/zinc/07/67/31/563076731.db2.gz RQKVNDGFOVLJKO-HNNXBMFYSA-N 1 2 439.339 3.641 1 0 IHAFLO Cc1cc(C2=[NH+][C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)cn(C(F)F)c1=O ZINC000038839616 563098452 /nfs/dbraw/zinc/09/84/52/563098452.db2.gz DIRNPXCNIBEJRX-XMHCIUCPSA-N 1 2 430.405 3.907 1 0 IHAFLO C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)[O-])ccc2c1)n1cc[nH+]c1)[NH+]1CCOCC1 ZINC000040565020 563104799 /nfs/dbraw/zinc/10/47/99/563104799.db2.gz ATTJXWVUQQZVGI-JPYJTQIMSA-N 1 2 437.540 3.836 1 0 IHAFLO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(-c3ccncc3)cc2)CC1 ZINC000040937548 563112911 /nfs/dbraw/zinc/11/29/11/563112911.db2.gz FRFFVTOKDNTDQC-UHFFFAOYSA-N 1 2 427.957 3.909 1 0 IHAFLO COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000043200787 563119343 /nfs/dbraw/zinc/11/93/43/563119343.db2.gz ADVSCLOHXCBWQC-OOZHPRAUSA-N 1 2 448.498 3.997 1 0 IHAFLO c1c(-c2ccc(OCc3ccccc3)cc2)nn2ccc(NCC[NH+]3CCOCC3)nc12 ZINC000061908108 563148882 /nfs/dbraw/zinc/14/88/82/563148882.db2.gz JRUUXDVUVLSPIR-UHFFFAOYSA-N 1 2 429.524 3.719 3 0 IHAFLO O=C(O[C@H]1CCCC[C@@H]1n1cc(C[NH+]2CCN(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000073199815 563170234 /nfs/dbraw/zinc/17/02/34/563170234.db2.gz RBIHDOWZSOPZCE-DQEYMECFSA-N 1 2 445.567 3.941 1 0 IHAFLO O=C(c1ccccc1)c1cccc(OC[C@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000084689795 563176230 /nfs/dbraw/zinc/17/62/30/563176230.db2.gz JLODMAOSNGLUJK-XMMPIXPASA-N 1 2 434.511 3.619 1 0 IHAFLO O=c1oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc2n1CCC[NH+]1CCOCC1 ZINC000084711100 563177451 /nfs/dbraw/zinc/17/74/51/563177451.db2.gz VZHWALQGFCQBRO-UHFFFAOYSA-N 1 2 439.903 3.657 1 0 IHAFLO CSc1ccccc1OCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576824 563186142 /nfs/dbraw/zinc/18/61/42/563186142.db2.gz FFHGQHXJBFARGL-ZDUSSCGKSA-N 1 2 433.020 3.555 1 0 IHAFLO CSc1ccccc1OCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576824 563186144 /nfs/dbraw/zinc/18/61/44/563186144.db2.gz FFHGQHXJBFARGL-ZDUSSCGKSA-N 1 2 433.020 3.555 1 0 IHAFLO Cn1cc(-c2ccc(CN3c4ccccc4[C@]4(CC[N@H+](CC(F)F)C4)C3=O)c(F)c2)cn1 ZINC000095585997 563189061 /nfs/dbraw/zinc/18/90/61/563189061.db2.gz RZNQWDQABWGYIJ-XMMPIXPASA-N 1 2 440.469 3.982 1 0 IHAFLO Cn1cc(-c2ccc(CN3c4ccccc4[C@]4(CC[N@@H+](CC(F)F)C4)C3=O)c(F)c2)cn1 ZINC000095585997 563189062 /nfs/dbraw/zinc/18/90/62/563189062.db2.gz RZNQWDQABWGYIJ-XMMPIXPASA-N 1 2 440.469 3.982 1 0 IHAFLO COc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)c(OC)c1OC ZINC000011880342 562979729 /nfs/dbraw/zinc/97/97/29/562979729.db2.gz YUFRGBAYYAZQPT-HSZRJFAPSA-N 1 2 436.508 3.584 1 0 IHAFLO COc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)c(OC)c1OC ZINC000011880342 562979731 /nfs/dbraw/zinc/97/97/31/562979731.db2.gz YUFRGBAYYAZQPT-HSZRJFAPSA-N 1 2 436.508 3.584 1 0 IHAFLO COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000013820604 563009903 /nfs/dbraw/zinc/00/99/03/563009903.db2.gz PQAIFVHATFSBMU-OAHLLOKOSA-N 1 2 437.309 3.697 1 0 IHAFLO COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000013820604 563009904 /nfs/dbraw/zinc/00/99/04/563009904.db2.gz PQAIFVHATFSBMU-OAHLLOKOSA-N 1 2 437.309 3.697 1 0 IHAFLO C[N@@H+]1CC[C@@H](c2c(=O)cc(O)c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@@H](O)C1 ZINC000013834663 563012045 /nfs/dbraw/zinc/01/20/45/563012045.db2.gz KMOIDYHHPHGHBT-BZNIZROVSA-N 1 2 433.913 3.789 1 0 IHAFLO C[N@H+]1CC[C@@H](c2c(=O)cc(O)c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@@H](O)C1 ZINC000013834663 563012046 /nfs/dbraw/zinc/01/20/46/563012046.db2.gz KMOIDYHHPHGHBT-BZNIZROVSA-N 1 2 433.913 3.789 1 0 IHAFLO CC[NH+]1CCN(CC(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 ZINC000022932969 563026228 /nfs/dbraw/zinc/02/62/28/563026228.db2.gz MUGLHSFGXZFMER-QFIPXVFZSA-N 1 2 435.568 3.538 3 0 IHAFLO CN1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296470 563030993 /nfs/dbraw/zinc/03/09/93/563030993.db2.gz OJVLTRBLPKFAOC-ISKFKSNPSA-N 1 2 440.538 3.527 1 0 IHAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2cccc(Cl)c2)CCO1 ZINC000027707889 563045530 /nfs/dbraw/zinc/04/55/30/563045530.db2.gz YHIIPTHFNURLSQ-MRXNPFEDSA-N 1 2 438.355 3.605 1 0 IHAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2cccc(Cl)c2)CCO1 ZINC000027707889 563045531 /nfs/dbraw/zinc/04/55/31/563045531.db2.gz YHIIPTHFNURLSQ-MRXNPFEDSA-N 1 2 438.355 3.605 1 0 IHAFLO O=S(=O)(Nc1cccc([C@@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c1)c1cccs1 ZINC000028459250 563054970 /nfs/dbraw/zinc/05/49/70/563054970.db2.gz PAWRUZKOVGUVPG-NRFANRHFSA-N 1 2 441.578 3.896 1 0 IHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)[nH]c21 ZINC000028703488 563061660 /nfs/dbraw/zinc/06/16/60/563061660.db2.gz LQRBWXDBMNHGCK-HXUWFJFHSA-N 1 2 426.480 3.558 1 0 IHAFLO COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCn2cc[nH+]c2)cc1-c1ccccc1 ZINC000028764290 563064034 /nfs/dbraw/zinc/06/40/34/563064034.db2.gz SOEHLUUYXIKJRU-QHCPKHFHSA-N 1 2 435.524 3.947 1 0 IHAFLO CC[C@H](C)Sc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386537 563094543 /nfs/dbraw/zinc/09/45/43/563094543.db2.gz JBIJHNSNJJUZHN-ZTSFQQPJSA-N 1 2 446.613 3.801 3 0 IHAFLO O=C(CCc1ccccc1)Nc1cc(Br)ccc1OCC[NH+]1CCOCC1 ZINC000040935751 563112651 /nfs/dbraw/zinc/11/26/51/563112651.db2.gz IWTLCHDPVYLFCT-UHFFFAOYSA-N 1 2 433.346 3.731 1 0 IHAFLO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC ZINC000045494975 563134299 /nfs/dbraw/zinc/13/42/99/563134299.db2.gz OGAACWFMUVJUEG-UHFFFAOYSA-N 1 2 440.565 3.963 1 0 IHAFLO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC ZINC000045494975 563134300 /nfs/dbraw/zinc/13/43/00/563134300.db2.gz OGAACWFMUVJUEG-UHFFFAOYSA-N 1 2 440.565 3.963 1 0 IHAFLO CCN1C[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4c[nH+]c(C)c4)c(OC)c3)N=C12 ZINC000058575468 563144865 /nfs/dbraw/zinc/14/48/65/563144865.db2.gz NVUWOZMHNGMBRF-IYMWYRQMSA-N 1 2 445.498 3.944 1 0 IHAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cc3)sc2C1 ZINC000066075992 563157507 /nfs/dbraw/zinc/15/75/07/563157507.db2.gz HIUBAQDTTOMPHN-UHFFFAOYSA-N 1 2 440.956 3.967 1 0 IHAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cc3)sc2C1 ZINC000066075992 563157508 /nfs/dbraw/zinc/15/75/08/563157508.db2.gz HIUBAQDTTOMPHN-UHFFFAOYSA-N 1 2 440.956 3.967 1 0 IHAFLO O=C(c1ccccc1)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529190 132225405 /nfs/dbraw/zinc/22/54/05/132225405.db2.gz UHWBVAVSBQYTQW-HSZRJFAPSA-N 1 2 434.511 3.619 1 0 IHAFLO CC[NH+]1CCN(c2c3cc(OC)ccc3ncc2S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000004313997 535742124 /nfs/dbraw/zinc/74/21/24/535742124.db2.gz PFCHRVKEVGYVJG-UHFFFAOYSA-N 1 2 425.554 3.527 1 0 IHAFLO COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc23)c1 ZINC000004077967 562941610 /nfs/dbraw/zinc/94/16/10/562941610.db2.gz ATFJZKDXNYHJPH-UHFFFAOYSA-N 1 2 433.537 3.668 3 0 IHAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000008582476 562949601 /nfs/dbraw/zinc/94/96/01/562949601.db2.gz FCMYNNFNLZEDLH-WQFQCULDSA-N 1 2 436.560 3.544 3 0 IHAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000008582476 562949602 /nfs/dbraw/zinc/94/96/02/562949602.db2.gz FCMYNNFNLZEDLH-WQFQCULDSA-N 1 2 436.560 3.544 3 0 IHAFLO Cc1[nH+]ccn1-c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1 ZINC000013474068 562988664 /nfs/dbraw/zinc/98/86/64/562988664.db2.gz FPJQFZBVRKRMTC-UHFFFAOYSA-N 1 2 445.435 3.848 1 0 IHAFLO COc1ccc(C(=O)c2cn(CC[NH+]3CCOCC3)c3cc(Br)ccc23)cc1 ZINC000013742537 563003422 /nfs/dbraw/zinc/00/34/22/563003422.db2.gz ZKVGLLJDIFUROH-UHFFFAOYSA-N 1 2 443.341 3.976 1 0 IHAFLO O=C(CCCN1CC[NH+](CC[C@@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022925158 563025802 /nfs/dbraw/zinc/02/58/02/563025802.db2.gz FFJCVBWFDDSTLZ-LJQANCHMSA-N 1 2 426.507 3.991 1 0 IHAFLO O=C(CCC[NH+]1CCN(CC[C@@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022925158 563025804 /nfs/dbraw/zinc/02/58/04/563025804.db2.gz FFJCVBWFDDSTLZ-LJQANCHMSA-N 1 2 426.507 3.991 1 0 IHAFLO CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1 ZINC000025963303 563027611 /nfs/dbraw/zinc/02/76/11/563027611.db2.gz QAORMUHKVFMXKK-CQSZACIVSA-N 1 2 433.499 3.919 1 0 IHAFLO C[N@@H+]1CC[C@H](c2c(=O)cc(O)c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@@H](O)C1 ZINC000026986050 563038594 /nfs/dbraw/zinc/03/85/94/563038594.db2.gz KMOIDYHHPHGHBT-ZBEGNZNMSA-N 1 2 433.913 3.789 1 0 IHAFLO C[N@H+]1CC[C@H](c2c(=O)cc(O)c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@@H](O)C1 ZINC000026986050 563038595 /nfs/dbraw/zinc/03/85/95/563038595.db2.gz KMOIDYHHPHGHBT-ZBEGNZNMSA-N 1 2 433.913 3.789 1 0 IHAFLO CCN(CC)c1cc(OC)c(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1Cl ZINC000029211147 563076626 /nfs/dbraw/zinc/07/66/26/563076626.db2.gz HGYKDYRWKCTKGW-LJQANCHMSA-N 1 2 445.991 3.826 1 0 IHAFLO CCN(CC)c1cc(OC)c(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1Cl ZINC000029211147 563076627 /nfs/dbraw/zinc/07/66/27/563076627.db2.gz HGYKDYRWKCTKGW-LJQANCHMSA-N 1 2 445.991 3.826 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@@H+]1CCC[C@H]1C(N)=O ZINC000034661703 563086878 /nfs/dbraw/zinc/08/68/78/563086878.db2.gz VFRFZAHRSWUZQO-SFHVURJKSA-N 1 2 429.883 3.624 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@H+]1CCC[C@H]1C(N)=O ZINC000034661703 563086880 /nfs/dbraw/zinc/08/68/80/563086880.db2.gz VFRFZAHRSWUZQO-SFHVURJKSA-N 1 2 429.883 3.624 1 0 IHAFLO O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)Nc1ccccc1F ZINC000040865521 563108694 /nfs/dbraw/zinc/10/86/94/563108694.db2.gz HOPYTUITHBXQSC-UHFFFAOYSA-N 1 2 435.463 3.568 1 0 IHAFLO O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)Nc1ccccc1F ZINC000040865521 563108695 /nfs/dbraw/zinc/10/86/95/563108695.db2.gz HOPYTUITHBXQSC-UHFFFAOYSA-N 1 2 435.463 3.568 1 0 IHAFLO Cn1cc[nH+]c1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000040917742 563111585 /nfs/dbraw/zinc/11/15/85/563111585.db2.gz PLYRECYDIPDASC-UHFFFAOYSA-N 1 2 445.972 3.797 1 0 IHAFLO O=c1ccc(-n2ccc3ccccc32)nn1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000040979721 563115604 /nfs/dbraw/zinc/11/56/04/563115604.db2.gz XNXXCQHYPOOGNH-UHFFFAOYSA-N 1 2 433.943 3.663 1 0 IHAFLO O=C(NC[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(-c3[nH]cc[nH+]3)cc21)c1ccc(F)cc1 ZINC000045245266 563126482 /nfs/dbraw/zinc/12/64/82/563126482.db2.gz DWZVMPOKZGECQV-LJQANCHMSA-N 1 2 434.349 3.966 1 0 IHAFLO COc1cc(Cc2cnc(N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058591174 563145500 /nfs/dbraw/zinc/14/55/00/563145500.db2.gz ABWOMWXVKUSNFU-INIZCTEOSA-N 1 2 433.487 3.667 1 0 IHAFLO CCCCn1c(C)c2c(c1C)C(=O)N(CC[NH+]1CCN(c3ccccc3Cl)CC1)C2=O ZINC000073316733 563172486 /nfs/dbraw/zinc/17/24/86/563172486.db2.gz FANSPMZRWBFNLV-UHFFFAOYSA-N 1 2 442.991 3.977 1 0 IHAFLO CC(C)CCNC(=O)c1ccc(N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)nn1 ZINC000087698033 563180087 /nfs/dbraw/zinc/18/00/87/563180087.db2.gz GATFEPZZBAGMCQ-UHFFFAOYSA-N 1 2 435.494 3.594 1 0 IHAFLO Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)[NH2+][C@@H](C)C4)ccn3)cc2F)o1 ZINC000095598513 563192191 /nfs/dbraw/zinc/19/21/91/563192191.db2.gz NZUWRCHKMOKSOE-GASCZTMLSA-N 1 2 444.532 3.777 1 0 IHAFLO Cc1c(C(=O)c2ccc3ncccc3c2)c2cccc3c2n1[C@@H](C[NH+]1CCOCC1)CO3 ZINC000013447505 562987057 /nfs/dbraw/zinc/98/70/57/562987057.db2.gz WRLPSBZHEHEJOV-FQEVSTJZSA-N 1 2 427.504 3.995 1 0 IHAFLO Cc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@H]([C@@H](C)C(=O)Nc1nccs1)C2 ZINC000025206280 563027397 /nfs/dbraw/zinc/02/73/97/563027397.db2.gz IUUFXUBBKXIUHU-MJGOQNOKSA-N 1 2 443.613 3.851 1 0 IHAFLO CC(C)Nc1nc2oc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1CCC(C)(C)C2 ZINC000034778276 563087104 /nfs/dbraw/zinc/08/71/04/563087104.db2.gz YDDOKULECCVFMB-UHFFFAOYSA-N 1 2 438.576 3.850 1 0 IHAFLO C[C@@]1(C(=O)Nc2nccs2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000045291433 563128879 /nfs/dbraw/zinc/12/88/79/563128879.db2.gz CGMDMXYNDLBSNT-NRFANRHFSA-N 1 2 449.544 3.528 1 0 IHAFLO Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCC[NH+]1CCOCC1 ZINC000045320999 563130205 /nfs/dbraw/zinc/13/02/05/563130205.db2.gz LWGMDNNOEWQBBG-UHFFFAOYSA-N 1 2 439.491 3.581 1 0 IHAFLO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000059833483 563146828 /nfs/dbraw/zinc/14/68/28/563146828.db2.gz HFDGPYOTOPHQJX-TZIWHRDSSA-N 1 2 433.000 3.723 3 0 IHAFLO Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C[NH+]3CCC(F)(F)CC3)ns2)n1 ZINC000066112266 563159009 /nfs/dbraw/zinc/15/90/09/563159009.db2.gz JUSQZYXEYZPLCG-UHFFFAOYSA-N 1 2 430.488 3.859 1 0 IHAFLO COc1cc(-c2nc(C[NH+]3CCN(c4ccc(F)cc4)CC3)co2)cc(OC)c1OC ZINC000072183796 563167657 /nfs/dbraw/zinc/16/76/57/563167657.db2.gz IBYAIYLIXNPJHB-UHFFFAOYSA-N 1 2 427.476 3.829 1 0 IHAFLO CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084687178 563175627 /nfs/dbraw/zinc/17/56/27/563175627.db2.gz BUNKNNOQAMJXHS-UHFFFAOYSA-N 1 2 444.539 3.886 1 0 IHAFLO O=c1[nH]c2ccccc2n1C1CC[NH+]([C@@H](c2nnnn2Cc2ccccc2)C2CC2)CC1 ZINC000095568432 563183924 /nfs/dbraw/zinc/18/39/24/563183924.db2.gz XMPUEPCJYBMDHR-JOCHJYFZSA-N 1 2 429.528 3.565 3 0 IHAFLO CC(C)c1ccccc1OCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576745 563186022 /nfs/dbraw/zinc/18/60/22/563186022.db2.gz WIMXOLDVKJDYQI-OAHLLOKOSA-N 1 2 429.007 3.957 1 0 IHAFLO CC(C)c1ccccc1OCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576745 563186025 /nfs/dbraw/zinc/18/60/25/563186025.db2.gz WIMXOLDVKJDYQI-OAHLLOKOSA-N 1 2 429.007 3.957 1 0 IHAFLO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000095584054 563188503 /nfs/dbraw/zinc/18/85/03/563188503.db2.gz ZMAZSKAOOSMIMW-UHFFFAOYSA-N 1 2 444.019 3.707 1 0 IHAFLO O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)[N@H+]2Cc1ccc2c(c1)OCO2 ZINC000095599056 563192369 /nfs/dbraw/zinc/19/23/69/563192369.db2.gz LEWICOHEPVPZQC-SGIRGMQISA-N 1 2 446.478 3.544 1 0 IHAFLO O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)[N@@H+]2Cc1ccc2c(c1)OCO2 ZINC000095599056 563192370 /nfs/dbraw/zinc/19/23/70/563192370.db2.gz LEWICOHEPVPZQC-SGIRGMQISA-N 1 2 446.478 3.544 1 0 IHAFLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2c3ccccc3C[C@H]2C)cc1 ZINC000001346569 562921324 /nfs/dbraw/zinc/92/13/24/562921324.db2.gz HCKDXWVTGCESGT-OAHLLOKOSA-N 1 2 431.521 3.894 1 0 IHAFLO Clc1ccc(-n2cccc2C[N@@H+]2CCOc3ccc(CN4CCOCC4)cc3C2)nc1 ZINC000012127323 562980874 /nfs/dbraw/zinc/98/08/74/562980874.db2.gz DPNUOGHJHAUXJS-UHFFFAOYSA-N 1 2 438.959 3.753 1 0 IHAFLO Clc1ccc(-n2cccc2C[N@H+]2CCOc3ccc(CN4CCOCC4)cc3C2)nc1 ZINC000012127323 562980876 /nfs/dbraw/zinc/98/08/76/562980876.db2.gz DPNUOGHJHAUXJS-UHFFFAOYSA-N 1 2 438.959 3.753 1 0 IHAFLO O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013641874 562998390 /nfs/dbraw/zinc/99/83/90/562998390.db2.gz OTEUYQOEFVBSLN-UHFFFAOYSA-N 1 2 449.942 3.573 1 0 IHAFLO CCOC(=O)[C@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)c1cccc(Br)c1 ZINC000013807348 563008584 /nfs/dbraw/zinc/00/85/84/563008584.db2.gz JKIUINOMGZZBEO-SJORKVTESA-N 1 2 449.349 3.650 1 0 IHAFLO Nc1nc(N)c(-c2ccc(NC(=O)c3ccncc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970713 563016511 /nfs/dbraw/zinc/01/65/11/563016511.db2.gz VARCCLXJDPYZBP-UHFFFAOYSA-N 1 2 426.480 3.672 1 0 IHAFLO COc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1C[NH+]1CCN(C/C(C)=C/c2ccccc2)CC1 ZINC000022933286 563026323 /nfs/dbraw/zinc/02/63/23/563026323.db2.gz UHVQVIBBKZFOBO-XDFBZRTDSA-N 1 2 433.552 3.528 1 0 IHAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4cccc(F)c4)cc[nH]c3=O)[nH]c21 ZINC000028703501 563061717 /nfs/dbraw/zinc/06/17/17/563061717.db2.gz XMRDJZYWIDOPTO-FQEVSTJZSA-N 1 2 444.470 3.697 1 0 IHAFLO Cc1c(C(=O)c2ccc3ncccc3c2)c2cccc3c2n1[C@H](C[NH+]1CCOCC1)CO3 ZINC000028765027 563064006 /nfs/dbraw/zinc/06/40/06/563064006.db2.gz WRLPSBZHEHEJOV-HXUWFJFHSA-N 1 2 427.504 3.995 1 0 IHAFLO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[NH+]1CCOCC1)c1ccccc1 ZINC000028953423 563069907 /nfs/dbraw/zinc/06/99/07/563069907.db2.gz ASSAXYGADPLJMQ-XMMPIXPASA-N 1 2 427.495 3.780 1 0 IHAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+]1CCC[C@@H]1C(N)=O ZINC000034799997 563087202 /nfs/dbraw/zinc/08/72/02/563087202.db2.gz SAERMKUGKADQHG-QGZVFWFLSA-N 1 2 429.883 3.624 1 0 IHAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+]1CCC[C@@H]1C(N)=O ZINC000034799997 563087204 /nfs/dbraw/zinc/08/72/04/563087204.db2.gz SAERMKUGKADQHG-QGZVFWFLSA-N 1 2 429.883 3.624 1 0 IHAFLO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2cccc(-c3ccncc3)c2)CC1 ZINC000040937156 563112902 /nfs/dbraw/zinc/11/29/02/563112902.db2.gz CHUJGKLCCMSDCY-UHFFFAOYSA-N 1 2 427.957 3.909 1 0 IHAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1Cl ZINC000058538466 563144080 /nfs/dbraw/zinc/14/40/80/563144080.db2.gz LCMNFAJWKRBLFW-UHFFFAOYSA-N 1 2 433.339 3.703 1 0 IHAFLO c1csc(CNc2ccn3nc(-c4ccc(OCC[NH+]5CCOCC5)cc4)cc3n2)c1 ZINC000061895704 563147174 /nfs/dbraw/zinc/14/71/74/563147174.db2.gz ZBGKKCSOXDINNB-UHFFFAOYSA-N 1 2 435.553 3.781 3 0 IHAFLO O=C(O[C@@H]1CCCC[C@@H]1n1cc(C[NH+]2CCN(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000073199813 563170274 /nfs/dbraw/zinc/17/02/74/563170274.db2.gz RBIHDOWZSOPZCE-LOSJGSFVSA-N 1 2 445.567 3.941 1 0 IHAFLO Nc1[nH+]cc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1 ZINC000095578183 563186620 /nfs/dbraw/zinc/18/66/20/563186620.db2.gz HBUVPJCWKMCZHV-UHFFFAOYSA-N 1 2 428.414 3.884 1 0 IHAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1C(F)(F)F ZINC000095598632 563192255 /nfs/dbraw/zinc/19/22/55/563192255.db2.gz NEMOGIJDMDWLLB-UHFFFAOYSA-N 1 2 432.446 3.828 3 0 IHAFLO CC[C@H](c1nnnn1-c1ccc(OC)cc1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095604358 563193712 /nfs/dbraw/zinc/19/37/12/563193712.db2.gz PNPGDONJIOTFBI-HXUWFJFHSA-N 1 2 433.516 3.514 3 0 IHAFLO C/C=C/c1ccc([C@@H]2[C@H](CO)[N@H+](CC3CC3)C23CN(C(=O)c2ccc4c(c2)OCO4)C3)cc1 ZINC000095796397 563194551 /nfs/dbraw/zinc/19/45/51/563194551.db2.gz MKLNWWORQJMXBN-JRWHOYAASA-N 1 2 446.547 3.513 1 0 IHAFLO C/C=C/c1ccc([C@@H]2[C@H](CO)[N@@H+](CC3CC3)C23CN(C(=O)c2ccc4c(c2)OCO4)C3)cc1 ZINC000095796397 563194553 /nfs/dbraw/zinc/19/45/53/563194553.db2.gz MKLNWWORQJMXBN-JRWHOYAASA-N 1 2 446.547 3.513 1 0 IHAFLO O=C1N(Cc2c[nH+]c3ccccn23)CCCC12CCN(c1cnc3ccccc3n1)CC2 ZINC000096173107 563195751 /nfs/dbraw/zinc/19/57/51/563195751.db2.gz HQFDFSMMWMKLLO-UHFFFAOYSA-N 1 2 426.524 3.687 1 0 IHAFLO C[C@@H]1CN(c2ccccc2)CC[N@@H+]1Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020775953 525068785 /nfs/dbraw/zinc/06/87/85/525068785.db2.gz YUZCEWYVTTXBQU-GOSISDBHSA-N 1 2 437.975 3.831 1 0 IHAFLO C[C@@H]1CN(c2ccccc2)CC[N@H+]1Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020775953 525068795 /nfs/dbraw/zinc/06/87/95/525068795.db2.gz YUZCEWYVTTXBQU-GOSISDBHSA-N 1 2 437.975 3.831 1 0 IHAFLO Brc1cccc(Nc2ncnc3cnc(NCCCn4cc[nH+]c4)nc32)c1 ZINC000003815113 562938539 /nfs/dbraw/zinc/93/85/39/562938539.db2.gz PHVFHKTZGHFXKK-UHFFFAOYSA-N 1 2 425.294 3.625 1 0 IHAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)c2ccc(C)cc2)c2ccccn2)CC1 ZINC000013739995 563002984 /nfs/dbraw/zinc/00/29/84/563002984.db2.gz IFXNLSMJXGZVMR-UHFFFAOYSA-N 1 2 430.552 3.868 1 0 IHAFLO O=S(=O)(Oc1ccc(-c2c[nH]c(SCCc3c[nH]c[nH+]3)n2)cc1)c1ccccc1 ZINC000013764185 563005512 /nfs/dbraw/zinc/00/55/12/563005512.db2.gz CMUOXPNQSSULRS-UHFFFAOYSA-N 1 2 426.523 3.902 1 0 IHAFLO O=S(=O)(Oc1ccc(-c2c[nH]c(SCCc3c[nH+]c[nH]3)n2)cc1)c1ccccc1 ZINC000013764185 563005513 /nfs/dbraw/zinc/00/55/13/563005513.db2.gz CMUOXPNQSSULRS-UHFFFAOYSA-N 1 2 426.523 3.902 1 0 IHAFLO CCOC(=O)[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)c1cccc(Br)c1 ZINC000013807351 563008623 /nfs/dbraw/zinc/00/86/23/563008623.db2.gz JKIUINOMGZZBEO-DLBZAZTESA-N 1 2 449.349 3.650 1 0 IHAFLO O=C(C[NH+]1CCC(O)CC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026673181 563035386 /nfs/dbraw/zinc/03/53/86/563035386.db2.gz ITUAKVZCBHOUMH-UHFFFAOYSA-N 1 2 440.931 3.519 1 0 IHAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2cccc(Cl)c2)CCO1 ZINC000027707894 563045518 /nfs/dbraw/zinc/04/55/18/563045518.db2.gz YHIIPTHFNURLSQ-INIZCTEOSA-N 1 2 438.355 3.605 1 0 IHAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CCO1 ZINC000027707894 563045519 /nfs/dbraw/zinc/04/55/19/563045519.db2.gz YHIIPTHFNURLSQ-INIZCTEOSA-N 1 2 438.355 3.605 1 0 IHAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+]1CCC[C@H]1C(N)=O ZINC000034800007 563087129 /nfs/dbraw/zinc/08/71/29/563087129.db2.gz SAERMKUGKADQHG-KRWDZBQOSA-N 1 2 429.883 3.624 1 0 IHAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+]1CCC[C@H]1C(N)=O ZINC000034800007 563087130 /nfs/dbraw/zinc/08/71/30/563087130.db2.gz SAERMKUGKADQHG-KRWDZBQOSA-N 1 2 429.883 3.624 1 0 IHAFLO CC(=O)Nc1ccc([C@@H]2[NH2+][C@H](C(=O)NC3=C[C@@H]4C[C@@H]5C=CC=C[C@@H]5[C@@H]4C=C3)CS2)cc1 ZINC000045368202 563133213 /nfs/dbraw/zinc/13/32/13/563133213.db2.gz BTBYZXNVMLSMTQ-IFQOJTMZSA-N 1 2 433.577 3.913 1 0 IHAFLO CCn1nc(C)c2c1CC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C)cc1 ZINC000049033572 563136026 /nfs/dbraw/zinc/13/60/26/563136026.db2.gz AEGZZSHIIWIBBQ-UKILVPOCSA-N 1 2 432.568 3.985 1 0 IHAFLO CCn1nc(C)c2c1CC[N@@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C)cc1 ZINC000049033572 563136028 /nfs/dbraw/zinc/13/60/28/563136028.db2.gz AEGZZSHIIWIBBQ-UKILVPOCSA-N 1 2 432.568 3.985 1 0 IHAFLO Cc1nc(-c2nc3ccccc3n2Cc2ccccc2)sc1C(=O)N1CC[NH+](C)CC1 ZINC000066079014 563157848 /nfs/dbraw/zinc/15/78/48/563157848.db2.gz VFWPJZSEJXAONA-UHFFFAOYSA-N 1 2 431.565 3.904 1 0 IHAFLO CS(=O)(=O)N1CCC2(C[NH+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000003955776 562939864 /nfs/dbraw/zinc/93/98/64/562939864.db2.gz PWUYPQVWGKUAES-UHFFFAOYSA-N 1 2 430.414 3.582 1 0 IHAFLO CCOC(=O)C1(C[C@@H]2CCCCO2)CC[NH+](Cc2nccn2-c2ccc(OC)cc2)CC1 ZINC000012307119 562981069 /nfs/dbraw/zinc/98/10/69/562981069.db2.gz KWSUBPVPYNGAGY-QFIPXVFZSA-N 1 2 441.572 3.985 3 0 IHAFLO COc1cc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)c[nH+]2)cc(OC)c1OC ZINC000036338693 563093036 /nfs/dbraw/zinc/09/30/36/563093036.db2.gz CUYARGQDZDCBCV-PKNBQFBNSA-N 1 2 434.496 3.954 1 0 IHAFLO CC(C)[C@@H]1C(=O)C[C@@H](c2ccccc2)N(C(=O)CN2CC[NH+](C)CC2)[C@@H]1c1ccccc1 ZINC000040918976 563111965 /nfs/dbraw/zinc/11/19/65/563111965.db2.gz RHAGDGBYHUBFSA-HUROMRQRSA-N 1 2 433.596 3.790 1 0 IHAFLO COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000043200788 563119448 /nfs/dbraw/zinc/11/94/48/563119448.db2.gz ADVSCLOHXCBWQC-KWSQCTBMSA-N 1 2 448.498 3.997 1 0 IHAFLO COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000066111533 563158838 /nfs/dbraw/zinc/15/88/38/563158838.db2.gz UFQYZHJMQICZRT-UHFFFAOYSA-N 1 2 432.459 3.637 1 0 IHAFLO C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)C[N@@H+]2[C@@H]1c1cccc(Br)c1 ZINC000066148471 563159620 /nfs/dbraw/zinc/15/96/20/563159620.db2.gz OXIXSNXQOJMFHN-ZJMJOCHXSA-N 1 2 443.385 3.994 1 0 IHAFLO C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)C[N@H+]2[C@@H]1c1cccc(Br)c1 ZINC000066148471 563159621 /nfs/dbraw/zinc/15/96/21/563159621.db2.gz OXIXSNXQOJMFHN-ZJMJOCHXSA-N 1 2 443.385 3.994 1 0 IHAFLO CC[N@@H+](Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000003371639 562934995 /nfs/dbraw/zinc/93/49/95/562934995.db2.gz DDLNGISWVPCOGY-UHFFFAOYSA-N 1 2 444.322 3.568 3 0 IHAFLO CC[N@H+](Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000003371639 562934996 /nfs/dbraw/zinc/93/49/96/562934996.db2.gz DDLNGISWVPCOGY-UHFFFAOYSA-N 1 2 444.322 3.568 3 0 IHAFLO CCOC(=O)C1(C[C@H]2CCCCO2)CC[NH+](Cc2nccn2-c2ccc(OC)cc2)CC1 ZINC000012307120 562981031 /nfs/dbraw/zinc/98/10/31/562981031.db2.gz KWSUBPVPYNGAGY-JOCHJYFZSA-N 1 2 441.572 3.985 3 0 IHAFLO Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1C ZINC000012570739 562982663 /nfs/dbraw/zinc/98/26/63/562982663.db2.gz QXUIRXVRLULLCN-JOCHJYFZSA-N 1 2 434.584 3.680 3 0 IHAFLO O=C1CC2(CCCC2)CC(=O)N1CC[NH+]1CCN(c2cc(C(F)(F)F)ccc2F)CC1 ZINC000013560134 562994072 /nfs/dbraw/zinc/99/40/72/562994072.db2.gz XKCZYCVTPRLLOI-UHFFFAOYSA-N 1 2 441.469 3.676 1 0 IHAFLO C[C@H]1O[C@@H](n2cc(-c3ccc(F)cc3)c3c2nc[nH+]c3Nc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000013809499 563008867 /nfs/dbraw/zinc/00/88/67/563008867.db2.gz DXAYCJYCAHGALN-KEHKFPQLSA-N 1 2 438.434 3.759 1 0 IHAFLO O=C1CCCN1Cc1cc(C[NH+]2CCN(c3ccccc3Oc3ccccc3)CC2)on1 ZINC000013817420 563009532 /nfs/dbraw/zinc/00/95/32/563009532.db2.gz DWRUGEVTFWEDAY-UHFFFAOYSA-N 1 2 432.524 3.912 1 0 IHAFLO CC(C)CCC[N@@H+]1CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 ZINC000027102149 563039651 /nfs/dbraw/zinc/03/96/51/563039651.db2.gz VZMKKJHOVVQXEL-YADHBBJMSA-N 1 2 445.604 3.523 1 0 IHAFLO CC(C)CCC[N@H+]1CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 ZINC000027102149 563039652 /nfs/dbraw/zinc/03/96/52/563039652.db2.gz VZMKKJHOVVQXEL-YADHBBJMSA-N 1 2 445.604 3.523 1 0 IHAFLO CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2c[nH+]c(C)c2)n1 ZINC000036143754 563091306 /nfs/dbraw/zinc/09/13/06/563091306.db2.gz MQNKPYWBQDGVMO-FQEVSTJZSA-N 1 2 430.597 3.683 1 0 IHAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)C[C@@H]4CCCO4)cc3)n2)n1C(C)C ZINC000040380583 563099679 /nfs/dbraw/zinc/09/96/79/563099679.db2.gz VELBXKDYGYBFSC-SFHVURJKSA-N 1 2 441.557 3.926 1 0 IHAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH+]c2)CC1 ZINC000040411016 563101655 /nfs/dbraw/zinc/10/16/55/563101655.db2.gz GRGZUNQGYFFNON-UHFFFAOYSA-N 1 2 431.945 3.717 1 0 IHAFLO O=C1c2ccccc2[C@@](OCC[NH+]2CCOCC2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764276 563106590 /nfs/dbraw/zinc/10/65/90/563106590.db2.gz JFVHQOHHJGWJGO-MHZLTWQESA-N 1 2 428.532 3.893 1 0 IHAFLO Cn1c[nH+]cc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000042878283 563115839 /nfs/dbraw/zinc/11/58/39/563115839.db2.gz SANDDFUOVBRLMZ-UHFFFAOYSA-N 1 2 445.972 3.797 1 0 IHAFLO Cc1cc(C(F)(F)F)n2nc(C(=O)N(C)Cc3c[nH+]cn3Cc3ccc(F)cc3)cc2n1 ZINC000045201827 563124784 /nfs/dbraw/zinc/12/47/84/563124784.db2.gz UXRTVUOLVDVEIL-UHFFFAOYSA-N 1 2 446.408 3.713 1 0 IHAFLO O=C(NC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(-c3[nH]cc[nH+]3)cc21)c1ccc(F)cc1 ZINC000045245267 563126475 /nfs/dbraw/zinc/12/64/75/563126475.db2.gz DWZVMPOKZGECQV-IBGZPJMESA-N 1 2 434.349 3.966 1 0 IHAFLO O=C(CNc1ccccc1C(F)(F)F)N1CCC[N@H+](Cc2nc3ccccc3[nH]2)CC1 ZINC000049088867 563138063 /nfs/dbraw/zinc/13/80/63/563138063.db2.gz YOBOIEILBMDGIV-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO O=C(CNc1ccccc1C(F)(F)F)N1CCC[N@@H+](Cc2nc3ccccc3[nH]2)CC1 ZINC000049088867 563138065 /nfs/dbraw/zinc/13/80/65/563138065.db2.gz YOBOIEILBMDGIV-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO Oc1ccc2[nH]c(C[NH+]3CCC(Oc4ccc(I)cc4)CC3)nc2c1 ZINC000064513010 563154114 /nfs/dbraw/zinc/15/41/14/563154114.db2.gz DHKQNLBWLCGDAK-UHFFFAOYSA-N 1 2 449.292 3.917 1 0 IHAFLO Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000064527547 563154572 /nfs/dbraw/zinc/15/45/72/563154572.db2.gz FTNDRAYELRWNAF-UHFFFAOYSA-N 1 2 442.504 3.866 1 0 IHAFLO COc1cc(CCc2cc(Nc3cc[nH+]c(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1 ZINC000084731785 563178656 /nfs/dbraw/zinc/17/86/56/563178656.db2.gz AQHXGQTWGFVXTB-UHFFFAOYSA-N 1 2 435.488 3.654 1 0 in-vitro IHAFLO COc1cc(CCc2cc(Nc3cc[nH+]c(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1 ZINC000096902298 563197475 /nfs/dbraw/zinc/19/74/75/563197475.db2.gz XXRQVZDYLNBSMD-UHFFFAOYSA-N 1 2 435.488 3.654 1 0 IHAFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)[nH+]c2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594690 291364076 /nfs/dbraw/zinc/36/40/76/291364076.db2.gz VIDIMBHLDPBDCX-CRMSJBGHSA-N 1 2 434.492 3.975 1 0 biogenic,in-vitro IHAFLO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cccc2nc[nH]c21 ZINC000013760430 563004932 /nfs/dbraw/zinc/00/49/32/563004932.db2.gz VFYDENPYYCCZII-UHFFFAOYSA-N 1 2 434.569 3.505 1 0 IHAFLO Cc1cccc(S(=O)(=O)Oc2cc(C)cc(OCCc3ccc(C(N)=[NH2+])c(O)c3)c2)c1 ZINC000013864361 563013510 /nfs/dbraw/zinc/01/35/10/563013510.db2.gz HRUTVAIEKKWJGU-UHFFFAOYSA-N 1 2 440.521 3.682 1 0 IHAFLO Fc1ccc([C@@H]2C[C@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376459 563031048 /nfs/dbraw/zinc/03/10/48/563031048.db2.gz HLRUIZCWWSCWOZ-GMAHTHKFSA-N 1 2 442.579 3.761 1 0 IHAFLO O=C1CCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382600 563031457 /nfs/dbraw/zinc/03/14/57/563031457.db2.gz GUAKGWYDXPBRKT-VWNXMTODSA-N 1 2 425.523 3.782 1 0 IHAFLO O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000028113725 563050942 /nfs/dbraw/zinc/05/09/42/563050942.db2.gz WCUXCSHIFAMMQM-UHFFFAOYSA-N 1 2 438.515 3.953 1 0 IHAFLO COC(=O)CN1c2ccccc2C2(CC[NH+](c3ccc4c5c(cccc53)CC4)CC2)C1=O ZINC000028528367 563057176 /nfs/dbraw/zinc/05/71/76/563057176.db2.gz WKJSHBYKAXVOOR-UHFFFAOYSA-N 1 2 426.516 3.996 1 0 IHAFLO O=C(C[C@H]1CCCCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc(C(F)(F)F)cc1 ZINC000035275410 563089841 /nfs/dbraw/zinc/08/98/41/563089841.db2.gz GMACZBIWIXUAPQ-GOSISDBHSA-N 1 2 444.461 3.747 1 0 IHAFLO C[C@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382394 563093925 /nfs/dbraw/zinc/09/39/25/563093925.db2.gz CGBMDWMLEVPEOD-QGZVFWFLSA-N 1 2 448.958 3.804 3 0 IHAFLO CC[C@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382438 563094050 /nfs/dbraw/zinc/09/40/50/563094050.db2.gz JDJIBZXGTZEZKN-MRXNPFEDSA-N 1 2 430.350 3.967 3 0 IHAFLO CC[C@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382438 563094051 /nfs/dbraw/zinc/09/40/51/563094051.db2.gz JDJIBZXGTZEZKN-MRXNPFEDSA-N 1 2 430.350 3.967 3 0 IHAFLO COc1ccc(OCC[N@H+](CC(=O)NCC(C)C)Cc2ccc(F)c(F)c2)cc1OC ZINC000040423648 563102710 /nfs/dbraw/zinc/10/27/10/563102710.db2.gz WFOCTQOYUGMQEA-UHFFFAOYSA-N 1 2 436.499 3.635 1 0 IHAFLO COc1ccc(OCC[N@@H+](CC(=O)NCC(C)C)Cc2ccc(F)c(F)c2)cc1OC ZINC000040423648 563102712 /nfs/dbraw/zinc/10/27/12/563102712.db2.gz WFOCTQOYUGMQEA-UHFFFAOYSA-N 1 2 436.499 3.635 1 0 IHAFLO O=C1c2ccccc2[C@](OCC[NH+]2CCOCC2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764275 563106543 /nfs/dbraw/zinc/10/65/43/563106543.db2.gz JFVHQOHHJGWJGO-HHHXNRCGSA-N 1 2 428.532 3.893 1 0 IHAFLO C[N@@H+]1CC[C@@H](C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291167 563128861 /nfs/dbraw/zinc/12/88/61/563128861.db2.gz WWOYOTWDYWUFHF-CYBMUJFWSA-N 1 2 434.974 3.741 1 0 IHAFLO C[N@H+]1CC[C@@H](C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291167 563128862 /nfs/dbraw/zinc/12/88/62/563128862.db2.gz WWOYOTWDYWUFHF-CYBMUJFWSA-N 1 2 434.974 3.741 1 0 IHAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000058581124 563144947 /nfs/dbraw/zinc/14/49/47/563144947.db2.gz IXGWLWZIGFRGDR-UHFFFAOYSA-N 1 2 433.339 3.703 3 0 IHAFLO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000059833482 563146825 /nfs/dbraw/zinc/14/68/25/563146825.db2.gz HFDGPYOTOPHQJX-CTNGQTDRSA-N 1 2 433.000 3.723 3 0 IHAFLO CCN(C)C(=O)c1ccc([C@H](c2cccnc2)[NH+]2CCN(Cc3cscn3)CC2)cc1 ZINC000073164548 563169595 /nfs/dbraw/zinc/16/95/95/563169595.db2.gz DUTWTXOACRXDLB-HSZRJFAPSA-N 1 2 435.597 3.537 1 0 IHAFLO Cc1[nH]c2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc2C)[nH+]1 ZINC000073296223 563172128 /nfs/dbraw/zinc/17/21/28/563172128.db2.gz ZPQBARADSDTGBA-UHFFFAOYSA-N 1 2 435.528 3.771 1 0 IHAFLO c1ccc2c(c1)nccc2[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCCCC1 ZINC000095568067 563183844 /nfs/dbraw/zinc/18/38/44/563183844.db2.gz KLKUYHNLLCMLHF-HSZRJFAPSA-N 1 2 428.496 3.557 3 0 IHAFLO O=c1[nH]c2ccccc2n1C1CC[NH+]([C@H](c2nnnn2Cc2ccccc2)C2CC2)CC1 ZINC000095568433 563183907 /nfs/dbraw/zinc/18/39/07/563183907.db2.gz XMPUEPCJYBMDHR-QFIPXVFZSA-N 1 2 429.528 3.565 3 0 IHAFLO CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)cc(C)c1=O ZINC000095575690 563185845 /nfs/dbraw/zinc/18/58/45/563185845.db2.gz GTKXPBNPVIGANR-SANMLTNESA-N 1 2 439.494 3.784 1 0 IHAFLO C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)NC(=[NH2+])OCC1(F)F ZINC000095605541 563194031 /nfs/dbraw/zinc/19/40/31/563194031.db2.gz MQEXMAQRIOGEIK-MRXNPFEDSA-N 1 2 448.323 3.567 1 0 IHAFLO CCCCC[C@H](C[C@@H](OC(=O)C[NH2+]C)[C@@H]1CCc2cc(O)c(OC)cc2C1)OC(C)=O ZINC000085596856 291366662 /nfs/dbraw/zinc/36/66/62/291366662.db2.gz XDNQDCPUOBSHQU-SYYKKAFVSA-N 1 2 435.561 3.539 1 0 biogenic,in-vitro IHAFLO Cc1nc2ccccc2c2oc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc21 ZINC000009612366 132323547 /nfs/dbraw/zinc/32/35/47/132323547.db2.gz CPPCOLCHUVIDAH-UHFFFAOYSA-N 1 2 432.499 3.981 1 0 IHAFLO O=C1OCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293138 563030946 /nfs/dbraw/zinc/03/09/46/563030946.db2.gz QKJLOTFQPVMUTF-GMAHTHKFSA-N 1 2 427.495 3.611 1 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378828 563031266 /nfs/dbraw/zinc/03/12/66/563031266.db2.gz WQOODOVISYLWMK-ISKFKSNPSA-N 1 2 440.538 3.574 1 0 IHAFLO O=C1[C@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCOCC3)c2N1Cc1ccc(Cl)cc1 ZINC000036382445 563094033 /nfs/dbraw/zinc/09/40/33/563094033.db2.gz YWJOBQJSOUUXHB-FQEVSTJZSA-N 1 2 449.942 3.537 3 0 IHAFLO O=C(CNc1ccc(C(F)(F)F)cc1)N1CCC[N@H+](Cc2nc3ccccc3[nH]2)CC1 ZINC000049113102 563138436 /nfs/dbraw/zinc/13/84/36/563138436.db2.gz YOQKAGFQLHGGHV-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO O=C(CNc1ccc(C(F)(F)F)cc1)N1CCC[N@@H+](Cc2nc3ccccc3[nH]2)CC1 ZINC000049113102 563138438 /nfs/dbraw/zinc/13/84/38/563138438.db2.gz YOQKAGFQLHGGHV-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO O=C(C[N@@H+]1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1 ZINC000049113153 563138497 /nfs/dbraw/zinc/13/84/97/563138497.db2.gz RYPKEUHHCZTDNT-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO O=C(C[N@H+]1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1 ZINC000049113153 563138498 /nfs/dbraw/zinc/13/84/98/563138498.db2.gz RYPKEUHHCZTDNT-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO O=C(CN1CCC[N@H+](Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1 ZINC000049113153 563138499 /nfs/dbraw/zinc/13/84/99/563138499.db2.gz RYPKEUHHCZTDNT-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO O=C(CN1CCC[N@@H+](Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1 ZINC000049113153 563138500 /nfs/dbraw/zinc/13/85/00/563138500.db2.gz RYPKEUHHCZTDNT-UHFFFAOYSA-N 1 2 431.462 3.728 1 0 IHAFLO COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccccc2)ccc1-n1c[nH+]c(C)c1 ZINC000082149734 563173091 /nfs/dbraw/zinc/17/30/91/563173091.db2.gz YMAZXVWZNQULOZ-VGNXUAKHSA-N 1 2 430.508 3.858 1 0 IHAFLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008580138 562949598 /nfs/dbraw/zinc/94/95/98/562949598.db2.gz SGAVGCYOSNHLHH-LJQANCHMSA-N 1 2 426.565 3.716 3 0 IHAFLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008580138 562949599 /nfs/dbraw/zinc/94/95/99/562949599.db2.gz SGAVGCYOSNHLHH-LJQANCHMSA-N 1 2 426.565 3.716 3 0 IHAFLO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1n[nH]c2ccccc21 ZINC000013760432 563004943 /nfs/dbraw/zinc/00/49/43/563004943.db2.gz FHVURUHIMBFDDS-UHFFFAOYSA-N 1 2 434.569 3.505 1 0 IHAFLO C/C=C1\CO[C@@](C(=O)NCC[NH+]2CCOCC2)(C(F)(F)F)C=C1C=C1CCCCC1 ZINC000013828928 563010940 /nfs/dbraw/zinc/01/09/40/563010940.db2.gz YNQNMLPHQSGREN-AAMSICHXSA-N 1 2 428.495 3.529 1 0 IHAFLO Cc1ncccc1[C@H](CO)[NH+]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013833166 563011705 /nfs/dbraw/zinc/01/17/05/563011705.db2.gz KBEAGBIQEIUGAW-SANMLTNESA-N 1 2 429.564 3.790 1 0 IHAFLO Cc1nc2cnc(NCC[NH+]3CCOCC3)cc2c(Nc2cccc(Br)c2)n1 ZINC000021289366 563025359 /nfs/dbraw/zinc/02/53/59/563025359.db2.gz YKLBZCPQLOXMBM-UHFFFAOYSA-N 1 2 443.349 3.583 1 0 IHAFLO Fc1ccc(CC[NH+]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022446243 563025633 /nfs/dbraw/zinc/02/56/33/563025633.db2.gz OIGIUWIAMJSRBS-UHFFFAOYSA-N 1 2 432.547 3.681 1 0 IHAFLO COc1ccc(C)cc1CN1CC[NH+]([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927150 563026039 /nfs/dbraw/zinc/02/60/39/563026039.db2.gz HBAHXUZJEDMSCG-HSZRJFAPSA-N 1 2 433.596 3.804 1 0 IHAFLO COc1ccc(C)cc1C[NH+]1CCN([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927150 563026041 /nfs/dbraw/zinc/02/60/41/563026041.db2.gz HBAHXUZJEDMSCG-HSZRJFAPSA-N 1 2 433.596 3.804 1 0 IHAFLO Cc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@H]([C@H](C)C(=O)Nc1nccs1)C2 ZINC000025206275 563027382 /nfs/dbraw/zinc/02/73/82/563027382.db2.gz IUUFXUBBKXIUHU-HKUYNNGSSA-N 1 2 443.613 3.851 1 0 IHAFLO CN1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296463 563030950 /nfs/dbraw/zinc/03/09/50/563030950.db2.gz OJVLTRBLPKFAOC-LADGPHEKSA-N 1 2 440.538 3.527 1 0 IHAFLO CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(S(=O)(=O)C(C)C)c1=O ZINC000038142824 563096172 /nfs/dbraw/zinc/09/61/72/563096172.db2.gz UDRZPRJHHKTTOI-UHFFFAOYSA-N 1 2 440.569 3.833 1 0 IHAFLO COc1ccccc1N1CC[NH+](CCn2c(C)nc3c4ccccc4sc3c2=O)CC1 ZINC000040576897 563105398 /nfs/dbraw/zinc/10/53/98/563105398.db2.gz KRIXMAGTZZHFLF-UHFFFAOYSA-N 1 2 434.565 3.750 1 0 IHAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(N(C)C)nc2N)cc1I ZINC000040954757 563114484 /nfs/dbraw/zinc/11/44/84/563114484.db2.gz MLLJZUWEFDZXKK-UHFFFAOYSA-N 1 2 428.274 3.654 1 0 IHAFLO [NH2+]=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12 ZINC000068203581 563161182 /nfs/dbraw/zinc/16/11/82/563161182.db2.gz IDBCBZJZWOIXAJ-DEOSSOPVSA-N 1 2 430.439 3.781 1 0 IHAFLO CC(=O)N1CC[NH+](CCOc2ccc3c(c2)nccc3-c2cnn(-c3ccccc3)c2)CC1 ZINC000084619631 563174695 /nfs/dbraw/zinc/17/46/95/563174695.db2.gz FVERYMXRPUFAJS-UHFFFAOYSA-N 1 2 441.535 3.630 1 0 IHAFLO O=C(C[NH+]1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2 ZINC000095559959 563182087 /nfs/dbraw/zinc/18/20/87/563182087.db2.gz CNBUHFOUAFLYPB-UHFFFAOYSA-N 1 2 425.545 3.923 1 0 IHAFLO CCOc1ccccc1-c1ccc2nc(NC(=O)NCC[NH+]3CCOCC3)sc2c1 ZINC000095602589 563193184 /nfs/dbraw/zinc/19/31/84/563193184.db2.gz UQOUNTDYGDQQOK-UHFFFAOYSA-N 1 2 426.542 3.816 1 0 IHAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000008586196 562950126 /nfs/dbraw/zinc/95/01/26/562950126.db2.gz FCMYNNFNLZEDLH-VQPPSCEASA-N 1 2 436.560 3.544 3 0 IHAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000008586196 562950128 /nfs/dbraw/zinc/95/01/28/562950128.db2.gz FCMYNNFNLZEDLH-VQPPSCEASA-N 1 2 436.560 3.544 3 0 IHAFLO CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1 ZINC000025963300 563027628 /nfs/dbraw/zinc/02/76/28/563027628.db2.gz QAORMUHKVFMXKK-AWEZNQCLSA-N 1 2 433.499 3.919 1 0 IHAFLO O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCO)c1 ZINC000028951797 563069719 /nfs/dbraw/zinc/06/97/19/563069719.db2.gz MBUPGYAZYBFASN-UHFFFAOYSA-N 1 2 442.422 3.672 1 0 IHAFLO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(F)(F)F)c3ccccc32)CC1 ZINC000036089434 563090859 /nfs/dbraw/zinc/09/08/59/563090859.db2.gz UISZGTKWUGURNK-UHFFFAOYSA-N 1 2 437.853 3.711 1 0 IHAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000036382425 563094022 /nfs/dbraw/zinc/09/40/22/563094022.db2.gz HXNXVPUSMFYPQX-QFIPXVFZSA-N 1 2 442.567 3.849 3 0 IHAFLO C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)[O-])CCOCC3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000040762411 563106312 /nfs/dbraw/zinc/10/63/12/563106312.db2.gz MLPHGOPXOJDNLS-JPYJTQIMSA-N 1 2 437.540 3.836 1 0 IHAFLO Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2Cn2cc[nH+]c2)c1 ZINC000045260395 563127740 /nfs/dbraw/zinc/12/77/40/563127740.db2.gz QOOCEAKSHUQHIO-UHFFFAOYSA-N 1 2 435.265 3.942 1 0 IHAFLO O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000045496580 563134529 /nfs/dbraw/zinc/13/45/29/563134529.db2.gz SOVZVSCVLVZBSS-QGZVFWFLSA-N 1 2 449.448 3.509 1 0 IHAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1 ZINC000066075996 563157514 /nfs/dbraw/zinc/15/75/14/563157514.db2.gz MKTUUNDRJRAGAG-UHFFFAOYSA-N 1 2 440.956 3.967 1 0 IHAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1 ZINC000066075996 563157515 /nfs/dbraw/zinc/15/75/15/563157515.db2.gz MKTUUNDRJRAGAG-UHFFFAOYSA-N 1 2 440.956 3.967 1 0 IHAFLO Oc1ccc(Br)c(C[NH+]2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 ZINC000066076305 563157557 /nfs/dbraw/zinc/15/75/57/563157557.db2.gz NTSBEBIAXXATDK-UHFFFAOYSA-N 1 2 439.357 3.858 3 0 IHAFLO COc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)cnc1-n1c[nH+]c(C)c1 ZINC000084619766 563174737 /nfs/dbraw/zinc/17/47/37/563174737.db2.gz WCOLMDOUSOCQSZ-INIZCTEOSA-N 1 2 446.429 3.897 1 0 IHAFLO COc1ccc(CCc2cc(Nc3cc[nH+]c(NCc4cc(C)no4)n3)n[nH]2)cc1OC ZINC000095921114 563195048 /nfs/dbraw/zinc/19/50/48/563195048.db2.gz YLSKPWFLSHNDEO-UHFFFAOYSA-N 1 2 435.488 3.654 1 0 in-vitro IHAFLO COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 ZINC000011995354 562980147 /nfs/dbraw/zinc/98/01/47/562980147.db2.gz PSRQTQHKJQSLCO-IBGZPJMESA-N 1 2 428.554 3.619 1 0 IHAFLO COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 ZINC000011995354 562980149 /nfs/dbraw/zinc/98/01/49/562980149.db2.gz PSRQTQHKJQSLCO-IBGZPJMESA-N 1 2 428.554 3.619 1 0 IHAFLO O=C(Cc1ccccc1)NC1CC[NH+](Cc2ccc(I)cc2)CC1 ZINC000013470616 562987795 /nfs/dbraw/zinc/98/77/95/562987795.db2.gz MHNMKBREJPOYKA-UHFFFAOYSA-N 1 2 434.321 3.615 1 0 IHAFLO COc1ccc(C)cc1CN1CC[NH+]([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927153 563026049 /nfs/dbraw/zinc/02/60/49/563026049.db2.gz HBAHXUZJEDMSCG-QHCPKHFHSA-N 1 2 433.596 3.804 1 0 IHAFLO COc1ccc(C)cc1C[NH+]1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927153 563026051 /nfs/dbraw/zinc/02/60/51/563026051.db2.gz HBAHXUZJEDMSCG-QHCPKHFHSA-N 1 2 433.596 3.804 1 0 IHAFLO CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCOCC1)c1ccccc1 ZINC000028951408 563069632 /nfs/dbraw/zinc/06/96/32/563069632.db2.gz RUOOPFXWFLREEM-AZGAKELHSA-N 1 2 433.552 3.571 1 0 IHAFLO C[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)[NH2+]1 ZINC000029124777 563074209 /nfs/dbraw/zinc/07/42/09/563074209.db2.gz SRHBHJZOQDZOTG-IYBDPMFKSA-N 1 2 428.583 3.798 1 0 IHAFLO COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029213429 563076740 /nfs/dbraw/zinc/07/67/40/563076740.db2.gz RQKVNDGFOVLJKO-OAHLLOKOSA-N 1 2 439.339 3.641 1 0 IHAFLO COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029213429 563076741 /nfs/dbraw/zinc/07/67/41/563076741.db2.gz RQKVNDGFOVLJKO-OAHLLOKOSA-N 1 2 439.339 3.641 1 0 IHAFLO COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(C(=S)N(C)C)cc2)cc1 ZINC000029341668 563078476 /nfs/dbraw/zinc/07/84/76/563078476.db2.gz QDWYRJMUUDLMMF-QHCPKHFHSA-N 1 2 439.581 3.931 1 0 IHAFLO C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cc[nH+]c1)c1ccc(F)cc1F ZINC000029545279 563081664 /nfs/dbraw/zinc/08/16/64/563081664.db2.gz VBGWVQXIZQXHRH-LRTDBIEQSA-N 1 2 430.842 3.674 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@@H+]1CCC[C@@H]1C(N)=O ZINC000034800005 563087132 /nfs/dbraw/zinc/08/71/32/563087132.db2.gz VFRFZAHRSWUZQO-GOSISDBHSA-N 1 2 429.883 3.624 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@H+]1CCC[C@@H]1C(N)=O ZINC000034800005 563087133 /nfs/dbraw/zinc/08/71/33/563087133.db2.gz VFRFZAHRSWUZQO-GOSISDBHSA-N 1 2 429.883 3.624 1 0 IHAFLO COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1c[nH+]c(C)c1 ZINC000072114179 563163617 /nfs/dbraw/zinc/16/36/17/563163617.db2.gz TWMANRHYWMZEIY-UHFFFAOYSA-N 1 2 427.468 3.855 1 0 IHAFLO COc1ccc(C(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]2[C@H](C)O)cc1 ZINC000095570896 563184440 /nfs/dbraw/zinc/18/44/40/563184440.db2.gz BXJFCRWSJMEDHH-DFQATESRSA-N 1 2 433.552 3.617 3 0 IHAFLO COc1ccc(C(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]2[C@H](C)O)cc1 ZINC000095570896 563184441 /nfs/dbraw/zinc/18/44/41/563184441.db2.gz BXJFCRWSJMEDHH-DFQATESRSA-N 1 2 433.552 3.617 3 0 IHAFLO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 ZINC000011995355 562980130 /nfs/dbraw/zinc/98/01/30/562980130.db2.gz PSRQTQHKJQSLCO-LJQANCHMSA-N 1 2 428.554 3.619 1 0 IHAFLO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 ZINC000011995355 562980132 /nfs/dbraw/zinc/98/01/32/562980132.db2.gz PSRQTQHKJQSLCO-LJQANCHMSA-N 1 2 428.554 3.619 1 0 IHAFLO COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC[NH+]1CCOCC1 ZINC000013645693 562998716 /nfs/dbraw/zinc/99/87/16/562998716.db2.gz ZAEWLANEOQOOEN-WAYWQWQTSA-N 1 2 429.513 3.602 1 0 IHAFLO C[N@@H+]1CC[C@H](c2c(=O)cc(O)c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@H](O)C1 ZINC000013834661 563012076 /nfs/dbraw/zinc/01/20/76/563012076.db2.gz KMOIDYHHPHGHBT-MEDUHNTESA-N 1 2 433.913 3.789 1 0 IHAFLO C[N@H+]1CC[C@H](c2c(=O)cc(O)c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@H](O)C1 ZINC000013834661 563012077 /nfs/dbraw/zinc/01/20/77/563012077.db2.gz KMOIDYHHPHGHBT-MEDUHNTESA-N 1 2 433.913 3.789 1 0 IHAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1OC(F)F ZINC000027727515 563045939 /nfs/dbraw/zinc/04/59/39/563045939.db2.gz IZCUJFNAJVYSTP-BWVDKLOVSA-N 1 2 447.438 3.976 1 0 IHAFLO C[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O ZINC000028530559 563057551 /nfs/dbraw/zinc/05/75/51/563057551.db2.gz SMUIBVXQXIDYSQ-FUVBFXSKSA-N 1 2 430.911 3.716 1 0 IHAFLO C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O ZINC000028530559 563057552 /nfs/dbraw/zinc/05/75/52/563057552.db2.gz SMUIBVXQXIDYSQ-FUVBFXSKSA-N 1 2 430.911 3.716 1 0 IHAFLO Cn1ccnc1-c1[nH+]c2ccccn2c1NCC(=O)Nc1ccccc1N1CCCCC1 ZINC000045302804 563129566 /nfs/dbraw/zinc/12/95/66/563129566.db2.gz VTATWPVQRJRCQP-UHFFFAOYSA-N 1 2 429.528 3.776 1 0 IHAFLO c1c(-c2cccc(OCc3ccccc3)c2)nn2ccc(NCC[NH+]3CCOCC3)nc12 ZINC000061926833 563150031 /nfs/dbraw/zinc/15/00/31/563150031.db2.gz QPXJMGQJYXEUQS-UHFFFAOYSA-N 1 2 429.524 3.719 3 0 IHAFLO CCN1C[C@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4c[nH+]c(C)c4)c(OC)c3)N=C12 ZINC000064361440 563152672 /nfs/dbraw/zinc/15/26/72/563152672.db2.gz NVUWOZMHNGMBRF-VMOHIOPYSA-N 1 2 445.498 3.944 1 0 IHAFLO Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000064513380 563154262 /nfs/dbraw/zinc/15/42/62/563154262.db2.gz IAURCSKXNCKZCP-UHFFFAOYSA-N 1 2 448.533 3.927 1 0 IHAFLO COc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ncc1-n1c[nH+]c(C)c1 ZINC000084619767 563174654 /nfs/dbraw/zinc/17/46/54/563174654.db2.gz LJUQZIKTPMFLCV-HNNXBMFYSA-N 1 2 446.429 3.897 1 0 IHAFLO C[C@@H]1C[N@@H+](Cc2ccc3c(c2)CN(Cc2coc4ccccc4c2=O)CCO3)C[C@H](C)O1 ZINC000012079006 562980727 /nfs/dbraw/zinc/98/07/27/562980727.db2.gz CIDDMPWTGROLTM-KDURUIRLSA-N 1 2 434.536 3.797 1 0 IHAFLO C[C@@H]1C[N@H+](Cc2ccc3c(c2)CN(Cc2coc4ccccc4c2=O)CCO3)C[C@H](C)O1 ZINC000012079006 562980728 /nfs/dbraw/zinc/98/07/28/562980728.db2.gz CIDDMPWTGROLTM-KDURUIRLSA-N 1 2 434.536 3.797 1 0 IHAFLO O=S(=O)(Nc1ccc2ccn(CC[NH+]3CCCC3)c2c1)c1c(Cl)nc2sccn21 ZINC000013611703 562997867 /nfs/dbraw/zinc/99/78/67/562997867.db2.gz KHSVTQPJGFBVJP-UHFFFAOYSA-N 1 2 449.989 3.901 1 0 IHAFLO O=S(=O)(Nc1ccc2c(ccn2CC[NH+]2CCCC2)c1)c1c(Cl)nc2sccn21 ZINC000013611685 562997870 /nfs/dbraw/zinc/99/78/70/562997870.db2.gz QOOWDQCUBAWIJN-UHFFFAOYSA-N 1 2 449.989 3.901 1 0 IHAFLO CN1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296465 563030982 /nfs/dbraw/zinc/03/09/82/563030982.db2.gz OJVLTRBLPKFAOC-UPVQGACJSA-N 1 2 440.538 3.527 1 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378831 563031294 /nfs/dbraw/zinc/03/12/94/563031294.db2.gz WQOODOVISYLWMK-UPVQGACJSA-N 1 2 440.538 3.574 1 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378833 563031352 /nfs/dbraw/zinc/03/13/52/563031352.db2.gz WQOODOVISYLWMK-VWNXMTODSA-N 1 2 440.538 3.574 1 0 IHAFLO CC(C)CCC[N@@H+]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 ZINC000027102153 563039658 /nfs/dbraw/zinc/03/96/58/563039658.db2.gz VZMKKJHOVVQXEL-VXKWHMMOSA-N 1 2 445.604 3.523 1 0 IHAFLO CC(C)CCC[N@H+]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 ZINC000027102153 563039659 /nfs/dbraw/zinc/03/96/59/563039659.db2.gz VZMKKJHOVVQXEL-VXKWHMMOSA-N 1 2 445.604 3.523 1 0 IHAFLO OC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc54)CC3)[nH+]c2)CC1 ZINC000040420947 563102268 /nfs/dbraw/zinc/10/22/68/563102268.db2.gz VTOXWJFHHUSEIN-UHFFFAOYSA-N 1 2 437.547 3.924 1 0 IHAFLO COc1cc(CCc2cc(Nc3cc[nH+]c(NCc4ccccn4)n3)n[nH]2)cc(OC)c1 ZINC000043208650 563119643 /nfs/dbraw/zinc/11/96/43/563119643.db2.gz OGJAKSRIKBDGTD-UHFFFAOYSA-N 1 2 431.500 3.753 1 0 IHAFLO CCOC(=O)[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)c1cccc(Br)c1 ZINC000013807346 563008620 /nfs/dbraw/zinc/00/86/20/563008620.db2.gz JKIUINOMGZZBEO-IRXDYDNUSA-N 1 2 449.349 3.650 1 0 IHAFLO C/C=C1\CO[C@](C(=O)NCC[NH+]2CCOCC2)(C(F)(F)F)C=C1C=C1CCCCC1 ZINC000013828930 563010914 /nfs/dbraw/zinc/01/09/14/563010914.db2.gz YNQNMLPHQSGREN-FXNUXSGLSA-N 1 2 428.495 3.529 1 0 IHAFLO Cc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)Nc1nccs1)C2 ZINC000020504630 563024950 /nfs/dbraw/zinc/02/49/50/563024950.db2.gz IUUFXUBBKXIUHU-PKOBYXMFSA-N 1 2 443.613 3.851 1 0 IHAFLO C[C@@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2cccc(OC(F)(F)F)c2)CC1 ZINC000022941450 563027006 /nfs/dbraw/zinc/02/70/06/563027006.db2.gz IXMZAEHXCUOHCK-QGZVFWFLSA-N 1 2 433.474 3.681 1 0 IHAFLO O=C(Cc1cccnc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027410846 563041874 /nfs/dbraw/zinc/04/18/74/563041874.db2.gz GZUAAANARRVXPY-VWLOTQADSA-N 1 2 432.955 3.705 1 0 IHAFLO C[C@@H](O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)[nH+]c1 ZINC000045484440 563134219 /nfs/dbraw/zinc/13/42/19/563134219.db2.gz KDLLHJVVUKOKAC-LJQANCHMSA-N 1 2 425.536 3.996 1 0 IHAFLO C[C@H](O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)[nH+]c1 ZINC000045484437 563134285 /nfs/dbraw/zinc/13/42/85/563134285.db2.gz KDLLHJVVUKOKAC-IBGZPJMESA-N 1 2 425.536 3.996 1 0 IHAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000045497731 563134600 /nfs/dbraw/zinc/13/46/00/563134600.db2.gz BUGHSNCZMAOYPW-UHFFFAOYSA-N 1 2 431.945 3.786 1 0 IHAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000045497731 563134601 /nfs/dbraw/zinc/13/46/01/563134601.db2.gz BUGHSNCZMAOYPW-UHFFFAOYSA-N 1 2 431.945 3.786 1 0 IHAFLO CCOC(=O)c1c2cc(Cn3cc[nH+]c3)ccc2n(C)c1CS(=O)(=O)c1ccccc1 ZINC000058568891 563144655 /nfs/dbraw/zinc/14/46/55/563144655.db2.gz LKEHZRDNEBJENE-UHFFFAOYSA-N 1 2 437.521 3.574 1 0 IHAFLO Cc1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)[NH2+]Cc3cscn3)c2)ccn1 ZINC000084704150 563176593 /nfs/dbraw/zinc/17/65/93/563176593.db2.gz CPBSLAZOCYUNLG-NRFANRHFSA-N 1 2 445.548 3.541 1 0 IHAFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc[nH+]c(N)c2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594682 291364043 /nfs/dbraw/zinc/36/40/43/291364043.db2.gz UUMMQCDWIHURSO-CRMSJBGHSA-N 1 2 434.492 3.975 1 0 biogenic,in-vitro IHAFLO C[C@H]1CN(c2ccccc2)CC[N@@H+]1Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020775956 524670984 /nfs/dbraw/zinc/67/09/84/524670984.db2.gz YUZCEWYVTTXBQU-SFHVURJKSA-N 1 2 437.975 3.831 1 0 IHAFLO C[C@H]1CN(c2ccccc2)CC[N@H+]1Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020775956 524670991 /nfs/dbraw/zinc/67/09/91/524670991.db2.gz YUZCEWYVTTXBQU-SFHVURJKSA-N 1 2 437.975 3.831 1 0 IHAFLO C[N@H+](CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000013560148 562994192 /nfs/dbraw/zinc/99/41/92/562994192.db2.gz CRMNYGHOWIXDED-UHFFFAOYSA-N 1 2 426.344 3.573 1 0 IHAFLO C[N@@H+](CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000013560148 562994194 /nfs/dbraw/zinc/99/41/94/562994194.db2.gz CRMNYGHOWIXDED-UHFFFAOYSA-N 1 2 426.344 3.573 1 0 IHAFLO O=C(CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013595137 562996667 /nfs/dbraw/zinc/99/66/67/562996667.db2.gz YHFAXGOFIYZONS-HXUWFJFHSA-N 1 2 445.567 3.544 3 0 IHAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)c2cccc(C)c2)c2ccccn2)CC1 ZINC000013740003 563002988 /nfs/dbraw/zinc/00/29/88/563002988.db2.gz CYVFTVSRPWQSFB-UHFFFAOYSA-N 1 2 430.552 3.868 1 0 IHAFLO CNC(=O)[C@@H](C)[N@H+](C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000013982915 563014296 /nfs/dbraw/zinc/01/42/96/563014296.db2.gz QWNVYGCSKJLQIT-GFCCVEGCSA-N 1 2 431.899 3.741 1 0 IHAFLO CNC(=O)[C@@H](C)[N@@H+](C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000013982915 563014298 /nfs/dbraw/zinc/01/42/98/563014298.db2.gz QWNVYGCSKJLQIT-GFCCVEGCSA-N 1 2 431.899 3.741 1 0 IHAFLO O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015943590 563020008 /nfs/dbraw/zinc/02/00/08/563020008.db2.gz SMCQOVFWAACNAW-SSEXGKCCSA-N 1 2 443.956 3.739 3 0 IHAFLO O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015943587 563020059 /nfs/dbraw/zinc/02/00/59/563020059.db2.gz SMCQOVFWAACNAW-PMERELPUSA-N 1 2 443.956 3.739 3 0 IHAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2 ZINC000020355203 563024655 /nfs/dbraw/zinc/02/46/55/563024655.db2.gz VLARSQDLYQPSIT-UHFFFAOYSA-N 1 2 431.989 3.514 3 0 IHAFLO O=C(CCCN1CC[NH+](C[C@@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 ZINC000022940221 563026833 /nfs/dbraw/zinc/02/68/33/563026833.db2.gz MHWRZIBDNNXDFT-SFHVURJKSA-N 1 2 426.507 3.991 1 0 IHAFLO O=C(CCC[NH+]1CCN(C[C@@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 ZINC000022940221 563026834 /nfs/dbraw/zinc/02/68/34/563026834.db2.gz MHWRZIBDNNXDFT-SFHVURJKSA-N 1 2 426.507 3.991 1 0 IHAFLO O=C1CCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382589 563031431 /nfs/dbraw/zinc/03/14/31/563031431.db2.gz GUAKGWYDXPBRKT-LADGPHEKSA-N 1 2 425.523 3.782 1 0 IHAFLO O=S(=O)(c1ccc(N2CCCCC2)cc1)N(CCc1ccccc1F)Cc1c[nH+]c[nH]1 ZINC000026662049 563034966 /nfs/dbraw/zinc/03/49/66/563034966.db2.gz NDCLONDFODEGGB-UHFFFAOYSA-N 1 2 442.560 3.973 1 0 IHAFLO O=S(=O)(c1ccc(N2CCCCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]c[nH+]1 ZINC000026662049 563034968 /nfs/dbraw/zinc/03/49/68/563034968.db2.gz NDCLONDFODEGGB-UHFFFAOYSA-N 1 2 442.560 3.973 1 0 IHAFLO NC(=O)Cc1cccc(COc2cccc(-c3[nH+]c(C4CCC4)n4ccnc(N)c34)c2)c1 ZINC000028885574 563068050 /nfs/dbraw/zinc/06/80/50/563068050.db2.gz MGQCHISHULEWBO-UHFFFAOYSA-N 1 2 427.508 3.853 1 0 IHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(C(C)=S)CC1 ZINC000034987761 563088697 /nfs/dbraw/zinc/08/86/97/563088697.db2.gz CBJSSVLICOSWBK-OAHLLOKOSA-N 1 2 432.565 3.516 1 0 IHAFLO Cc1noc2c1c(=O)n(CC[NH+]1CCN(c3cccc(Cl)c3)CC1)nc2-c1ccccc1 ZINC000035080167 563089351 /nfs/dbraw/zinc/08/93/51/563089351.db2.gz LNLLATNZMAXRJC-UHFFFAOYSA-N 1 2 449.942 3.836 1 0 IHAFLO CC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4c[nH+]c(C)n4C(C)C)n3)cc2)C1 ZINC000040407746 563101441 /nfs/dbraw/zinc/10/14/41/563101441.db2.gz ZRFCQRSEYXJXCA-GOSISDBHSA-N 1 2 437.523 3.827 1 0 IHAFLO Cc1ccc(S(=O)(=O)n2cc(-c3cc[nH+]c(N)c3)c3cc(Br)cnc32)cc1 ZINC000045201548 563124671 /nfs/dbraw/zinc/12/46/71/563124671.db2.gz JJDHPDREIXSEEH-UHFFFAOYSA-N 1 2 443.326 3.988 1 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 ZINC000095547973 563180720 /nfs/dbraw/zinc/18/07/20/563180720.db2.gz PZHUDBDNTWZLRQ-VWNXMTODSA-N 1 2 440.538 3.574 1 0 IHAFLO CSc1ccccc1OCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576825 563186124 /nfs/dbraw/zinc/18/61/24/563186124.db2.gz FFHGQHXJBFARGL-CYBMUJFWSA-N 1 2 433.020 3.555 1 0 IHAFLO CSc1ccccc1OCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576825 563186126 /nfs/dbraw/zinc/18/61/26/563186126.db2.gz FFHGQHXJBFARGL-CYBMUJFWSA-N 1 2 433.020 3.555 1 0 IHAFLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2c3ccccc3C[C@@H]2C)cc1 ZINC000001346566 562921372 /nfs/dbraw/zinc/92/13/72/562921372.db2.gz HCKDXWVTGCESGT-HNNXBMFYSA-N 1 2 431.521 3.894 1 0 IHAFLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008582493 562949634 /nfs/dbraw/zinc/94/96/34/562949634.db2.gz SGAVGCYOSNHLHH-IBGZPJMESA-N 1 2 426.565 3.716 3 0 IHAFLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008582493 562949636 /nfs/dbraw/zinc/94/96/36/562949636.db2.gz SGAVGCYOSNHLHH-IBGZPJMESA-N 1 2 426.565 3.716 3 0 IHAFLO COc1cc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1OC ZINC000008677361 562961422 /nfs/dbraw/zinc/96/14/22/562961422.db2.gz UIMZEWMXCNBIQN-HXUWFJFHSA-N 1 2 440.548 3.520 3 0 IHAFLO CCC[NH+]1CCN(C(=O)c2ccc(C[S@](=O)c3ccc(Br)cc3)o2)CC1 ZINC000009115572 562967212 /nfs/dbraw/zinc/96/72/12/562967212.db2.gz OPYQRMVITKASKJ-AREMUKBSSA-N 1 2 439.375 3.518 3 0 IHAFLO CN1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296475 563031007 /nfs/dbraw/zinc/03/10/07/563031007.db2.gz OJVLTRBLPKFAOC-VWNXMTODSA-N 1 2 440.538 3.527 1 0 IHAFLO COc1ccc2c(c1)COC(=O)N2C1CC[NH+](CC(=O)Nc2ccc3ncccc3c2)CC1 ZINC000028116620 563050935 /nfs/dbraw/zinc/05/09/35/563050935.db2.gz LIQWEJFQDOTPOE-UHFFFAOYSA-N 1 2 446.507 3.803 1 0 IHAFLO COC(C[NH2+][C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1)OC ZINC000028124980 563051200 /nfs/dbraw/zinc/05/12/00/563051200.db2.gz FUXZKJRJNUZTKJ-BWKNWUBXSA-N 1 2 434.492 3.703 1 0 IHAFLO Cc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1 ZINC000028703550 563061713 /nfs/dbraw/zinc/06/17/13/563061713.db2.gz RWCLQKOEQQUIAH-NRFANRHFSA-N 1 2 440.507 3.866 1 0 IHAFLO Cc1nn(C)c(NC(=O)C[NH+]2CCC(c3ccccc3)CC2)c1C(=O)c1ccccc1F ZINC000029391315 563079005 /nfs/dbraw/zinc/07/90/05/563079005.db2.gz QITWTZRRCXYKIR-UHFFFAOYSA-N 1 2 434.515 3.917 1 0 IHAFLO CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CC[N@H+](C3CCCC3)C2)CC1 ZINC000036479038 563095526 /nfs/dbraw/zinc/09/55/26/563095526.db2.gz MPUHRMVUUZAIMH-UHFFFAOYSA-N 1 2 443.613 3.622 1 0 IHAFLO CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CC[N@@H+](C3CCCC3)C2)CC1 ZINC000036479038 563095528 /nfs/dbraw/zinc/09/55/28/563095528.db2.gz MPUHRMVUUZAIMH-UHFFFAOYSA-N 1 2 443.613 3.622 1 0 IHAFLO Cc1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3[nH+]2)cc1 ZINC000045300788 563129116 /nfs/dbraw/zinc/12/91/16/563129116.db2.gz MHMZAQRFOMCIRZ-FQEVSTJZSA-N 1 2 442.527 3.989 1 0 IHAFLO CN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058590819 563145419 /nfs/dbraw/zinc/14/54/19/563145419.db2.gz PJKIYGUQEBFFSO-VBNMEBLOSA-N 1 2 433.487 3.848 1 0 IHAFLO Cn1cc(-c2ccc(CN3c4ccccc4[C@@]4(CC[N@H+](CC(F)F)C4)C3=O)c(F)c2)cn1 ZINC000095585998 563189066 /nfs/dbraw/zinc/18/90/66/563189066.db2.gz RZNQWDQABWGYIJ-DEOSSOPVSA-N 1 2 440.469 3.982 1 0 IHAFLO Cn1cc(-c2ccc(CN3c4ccccc4[C@@]4(CC[N@@H+](CC(F)F)C4)C3=O)c(F)c2)cn1 ZINC000095585998 563189067 /nfs/dbraw/zinc/18/90/67/563189067.db2.gz RZNQWDQABWGYIJ-DEOSSOPVSA-N 1 2 440.469 3.982 1 0 IHAFLO C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)NC(=[NH2+])OCC1(F)F ZINC000095605503 563193975 /nfs/dbraw/zinc/19/39/75/563193975.db2.gz SAJHJLBNBLIXLI-MRXNPFEDSA-N 1 2 433.217 3.975 1 0 IHAFLO C=CC(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1 ZINC000096167576 563195182 /nfs/dbraw/zinc/19/51/82/563195182.db2.gz CLXHRDKUVCHURW-KRWDZBQOSA-N 1 2 426.480 3.827 1 0 IHAFLO COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1OC ZINC000008671119 562960804 /nfs/dbraw/zinc/96/08/04/562960804.db2.gz UIMZEWMXCNBIQN-FQEVSTJZSA-N 1 2 440.548 3.520 3 0 IHAFLO Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000012574735 562982766 /nfs/dbraw/zinc/98/27/66/562982766.db2.gz HKFYHWOSIFYVFO-QFIPXVFZSA-N 1 2 434.584 3.680 3 0 IHAFLO CCCCc1[nH+]cc(C=C2C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000013743382 563003614 /nfs/dbraw/zinc/00/36/14/563003614.db2.gz SUPLNYPFGSYKOO-CPNJWEJPSA-N 1 2 448.531 3.987 1 0 IHAFLO 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ZINC000045322334 563130369 /nfs/dbraw/zinc/13/03/69/563130369.db2.gz XDWYRFSFQXUDNB-UHFFFAOYSA-N 1 2 435.549 3.967 1 0 IHAFLO C[NH+]1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)o2)CC1 ZINC000064510540 563153995 /nfs/dbraw/zinc/15/39/95/563153995.db2.gz KTLARTYRCYUKMW-UHFFFAOYSA-N 1 2 425.492 3.691 1 0 IHAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CC(=O)Nc3ccc(Cl)cn3)sc2C1 ZINC000066076155 563157471 /nfs/dbraw/zinc/15/74/71/563157471.db2.gz CCJLFCBFSXJDJJ-UHFFFAOYSA-N 1 2 441.944 3.613 1 0 IHAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CC(=O)Nc3ccc(Cl)cn3)sc2C1 ZINC000066076155 563157474 /nfs/dbraw/zinc/15/74/74/563157474.db2.gz CCJLFCBFSXJDJJ-UHFFFAOYSA-N 1 2 441.944 3.613 1 0 IHAFLO Cc1ccc2c(cccc2OC2CC[NH+](CC(=O)c3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000084811006 563179830 /nfs/dbraw/zinc/17/98/30/563179830.db2.gz NOWZJRBCCAIPBK-UHFFFAOYSA-N 1 2 431.492 3.600 1 0 IHAFLO Nc1[nH+]cccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)Cc2ccccc2)cc1 ZINC000095578774 563186746 /nfs/dbraw/zinc/18/67/46/563186746.db2.gz 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Cc1ccccc1N1CC[NH+](C[C@H](O)COc2cccc(C(=O)c3ccccc3)c2)CC1 ZINC000084711322 563177474 /nfs/dbraw/zinc/17/74/74/563177474.db2.gz LWLQRZIVDVWBMW-DEOSSOPVSA-N 1 2 430.548 3.788 1 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 ZINC000095547975 563180736 /nfs/dbraw/zinc/18/07/36/563180736.db2.gz PZHUDBDNTWZLRQ-ISKFKSNPSA-N 1 2 440.538 3.574 1 0 IHAFLO COc1cc(Cc2sc3[nH+]c(N)nc(N)c3c2C)c(Br)c(OC)c1OC ZINC000003814870 562938543 /nfs/dbraw/zinc/93/85/43/562938543.db2.gz NGCOHOCGOVVOJU-UHFFFAOYSA-N 1 2 439.335 3.543 1 0 IHAFLO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@H+](Cc2ccc(Sc3nncn3C)o2)C1 ZINC000011818305 562979365 /nfs/dbraw/zinc/97/93/65/562979365.db2.gz IFIJGTLXABTUGQ-CQSZACIVSA-N 1 2 430.505 3.802 3 0 IHAFLO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@@H+](Cc2ccc(Sc3nncn3C)o2)C1 ZINC000011818305 562979366 /nfs/dbraw/zinc/97/93/66/562979366.db2.gz IFIJGTLXABTUGQ-CQSZACIVSA-N 1 2 430.505 3.802 3 0 IHAFLO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@H+](Cc2ccc(Sc3nncn3C)o2)C1 ZINC000011818306 562979453 /nfs/dbraw/zinc/97/94/53/562979453.db2.gz IFIJGTLXABTUGQ-AWEZNQCLSA-N 1 2 430.505 3.802 3 0 IHAFLO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@@H+](Cc2ccc(Sc3nncn3C)o2)C1 ZINC000011818306 562979454 /nfs/dbraw/zinc/97/94/54/562979454.db2.gz IFIJGTLXABTUGQ-AWEZNQCLSA-N 1 2 430.505 3.802 3 0 IHAFLO CNC(=O)c1cc2c(cncc2Oc2ccc(C=CC(=O)NCCc3c[nH+]c[nH]3)cc2)s1 ZINC000013864435 563013600 /nfs/dbraw/zinc/01/36/00/563013600.db2.gz BVCLTERVHSQEQJ-QPJJXVBHSA-N 1 2 447.520 3.543 1 0 IHAFLO CNC(=O)c1cc2c(cncc2Oc2ccc(C=CC(=O)NCCc3c[nH]c[nH+]3)cc2)s1 ZINC000013864435 563013601 /nfs/dbraw/zinc/01/36/01/563013601.db2.gz BVCLTERVHSQEQJ-QPJJXVBHSA-N 1 2 447.520 3.543 1 0 IHAFLO Cc1ccc(NC(=O)NCCCn2cc[nH+]c2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000028398218 563054708 /nfs/dbraw/zinc/05/47/08/563054708.db2.gz PQRAOQJKNRHWOI-UHFFFAOYSA-N 1 2 428.500 3.999 1 0 IHAFLO Cc1cccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)c1 ZINC000028703535 563061685 /nfs/dbraw/zinc/06/16/85/563061685.db2.gz CECGELAIBOUHKM-NRFANRHFSA-N 1 2 440.507 3.866 1 0 IHAFLO Cc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1 ZINC000028703552 563061705 /nfs/dbraw/zinc/06/17/05/563061705.db2.gz RWCLQKOEQQUIAH-OAQYLSRUSA-N 1 2 440.507 3.866 1 0 IHAFLO COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(C(=S)N(C)C)cc2)cc1 ZINC000029341665 563078429 /nfs/dbraw/zinc/07/84/29/563078429.db2.gz QDWYRJMUUDLMMF-HSZRJFAPSA-N 1 2 439.581 3.931 1 0 IHAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)C[NH+]1CCN(C(C)=S)CC1 ZINC000034987760 563088690 /nfs/dbraw/zinc/08/86/90/563088690.db2.gz CBJSSVLICOSWBK-HNNXBMFYSA-N 1 2 432.565 3.516 1 0 IHAFLO CCCCc1[nH+]cc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1 ZINC000036222407 563092215 /nfs/dbraw/zinc/09/22/15/563092215.db2.gz KDVNHNAVYJGVGP-ZHZULCJRSA-N 1 2 438.528 3.753 1 0 IHAFLO COc1ccccc1COc1cc(-n2c[nH+]c3cc(OC)c(OC)cc32)sc1C(N)=O ZINC000040406884 563101320 /nfs/dbraw/zinc/10/13/20/563101320.db2.gz YZFNBSBVUBBHGO-UHFFFAOYSA-N 1 2 439.493 3.791 1 0 IHAFLO [NH2+]=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12 ZINC000068203572 563161229 /nfs/dbraw/zinc/16/12/29/563161229.db2.gz GMSMNFLOLDTIQR-DEOSSOPVSA-N 1 2 432.455 3.871 1 0 IHAFLO CCOc1ccc2cc(-c3nn(C4CCN(C(C)=O)CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084672418 563175599 /nfs/dbraw/zinc/17/55/99/563175599.db2.gz DKGNZEXBBYTRMV-UHFFFAOYSA-N 1 2 430.512 3.811 1 0 IHAFLO O=C(c1ccccc1)c1cccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000084689796 563176211 /nfs/dbraw/zinc/17/62/11/563176211.db2.gz JLODMAOSNGLUJK-DEOSSOPVSA-N 1 2 434.511 3.619 1 0 IHAFLO c1ccc2c(c1)nccc2[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCCCC1 ZINC000095568066 563183832 /nfs/dbraw/zinc/18/38/32/563183832.db2.gz KLKUYHNLLCMLHF-QHCPKHFHSA-N 1 2 428.496 3.557 3 0 IHAFLO COc1ccccc1NC(=O)Nc1cc(OC)c(NC(=O)C[NH+]2CCCCC2)cc1OC ZINC000006550693 562947267 /nfs/dbraw/zinc/94/72/67/562947267.db2.gz YOIHETUCSMASLR-UHFFFAOYSA-N 1 2 442.516 3.781 3 0 IHAFLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000008582686 562949676 /nfs/dbraw/zinc/94/96/76/562949676.db2.gz LZHNMKDOHFOONY-KSFYIVLOSA-N 1 2 448.527 3.788 3 0 IHAFLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000008582686 562949677 /nfs/dbraw/zinc/94/96/77/562949677.db2.gz LZHNMKDOHFOONY-KSFYIVLOSA-N 1 2 448.527 3.788 3 0 IHAFLO Cc1cn(-c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)c[nH+]1 ZINC000013474069 562988653 /nfs/dbraw/zinc/98/86/53/562988653.db2.gz LMYRFALJJDTPPD-UHFFFAOYSA-N 1 2 445.435 3.848 1 0 IHAFLO COc1cc(C)ccc1CN1CC[NH+]([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927144 563026033 /nfs/dbraw/zinc/02/60/33/563026033.db2.gz PPLIBGVHLPPEBD-HSZRJFAPSA-N 1 2 433.596 3.804 1 0 IHAFLO COc1cc(C)ccc1C[NH+]1CCN([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927144 563026035 /nfs/dbraw/zinc/02/60/35/563026035.db2.gz PPLIBGVHLPPEBD-HSZRJFAPSA-N 1 2 433.596 3.804 1 0 IHAFLO O=C1OCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293133 563030988 /nfs/dbraw/zinc/03/09/88/563030988.db2.gz QKJLOTFQPVMUTF-FYYLOGMGSA-N 1 2 427.495 3.611 1 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378825 563031248 /nfs/dbraw/zinc/03/12/48/563031248.db2.gz WQOODOVISYLWMK-LADGPHEKSA-N 1 2 440.538 3.574 1 0 IHAFLO COc1ccc(C(=O)c2cn(CC[NH+]3CCOCC3)c3ccc(Br)cc23)cc1 ZINC000026837448 563037397 /nfs/dbraw/zinc/03/73/97/563037397.db2.gz UZOQQBZYBOVLSO-UHFFFAOYSA-N 1 2 443.341 3.976 1 0 IHAFLO O=S(=O)(c1ccc(-n2cccn2)cc1)C1(F)CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000028103786 563050731 /nfs/dbraw/zinc/05/07/31/563050731.db2.gz UQBVRNKSOWSPQR-UHFFFAOYSA-N 1 2 449.498 3.929 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH+]1CCOCC1 ZINC000034352217 563086220 /nfs/dbraw/zinc/08/62/20/563086220.db2.gz STNFCUFBMSVMBL-UHFFFAOYSA-N 1 2 432.883 3.886 1 0 IHAFLO COc1cccc(NC(=O)Cn2cc(Oc3cc[nH+]c4cc(OC)c(OC)cc43)cn2)c1 ZINC000073220459 563170558 /nfs/dbraw/zinc/17/05/58/563170558.db2.gz NZTCZQRXCIAJMP-UHFFFAOYSA-N 1 2 434.452 3.888 1 0 IHAFLO COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccccc2)ccc1-n1c[nH+]c(C)c1 ZINC000082149737 563173088 /nfs/dbraw/zinc/17/30/88/563173088.db2.gz YMAZXVWZNQULOZ-WUGCZOJMSA-N 1 2 430.508 3.858 1 0 IHAFLO COc1cc(C(=O)c2c(OC)cnn([C@@H](C)c3ccccc3)c2=O)ccc1-n1c[nH+]c(C)c1 ZINC000095573573 563185162 /nfs/dbraw/zinc/18/51/62/563185162.db2.gz VQJIBURSEDNDDM-KRWDZBQOSA-N 1 2 444.491 3.595 1 0 IHAFLO O=C(N[C@@H](Cc1ccccc1)C[NH+]1CCN(c2nsnc2Cl)CC1)C1CCCCC1 ZINC000000602815 562918735 /nfs/dbraw/zinc/91/87/35/562918735.db2.gz PTFBEMUNZQVNBQ-IBGZPJMESA-N 1 2 448.036 3.621 1 0 IHAFLO CCOC(=O)N1CC[NH+](CCCOc2ccc(C(=O)c3cccc(F)c3F)cc2)CC1 ZINC000013444707 562986869 /nfs/dbraw/zinc/98/68/69/562986869.db2.gz GNMIPEYDMWERLO-UHFFFAOYSA-N 1 2 432.467 3.739 1 0 IHAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1 ZINC000013612793 562998042 /nfs/dbraw/zinc/99/80/42/562998042.db2.gz SIODANLDVQBCCG-UHFFFAOYSA-N 1 2 434.471 3.934 1 0 IHAFLO O=S1(=O)CCN(c2ccc(Nc3nc4c(ccn4C4CCCCC4)c[nH+]3)cc2)CC1 ZINC000014954857 563015797 /nfs/dbraw/zinc/01/57/97/563015797.db2.gz FNDDITSMOQUAJX-UHFFFAOYSA-N 1 2 425.558 3.915 1 0 IHAFLO O=C(CCCN1CC[NH+](C[C@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 ZINC000022940224 563026855 /nfs/dbraw/zinc/02/68/55/563026855.db2.gz MHWRZIBDNNXDFT-GOSISDBHSA-N 1 2 426.507 3.991 1 0 IHAFLO O=C(CCC[NH+]1CCN(C[C@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 ZINC000022940224 563026856 /nfs/dbraw/zinc/02/68/56/563026856.db2.gz MHWRZIBDNNXDFT-GOSISDBHSA-N 1 2 426.507 3.991 1 0 IHAFLO Fc1ccc([C@H]2C[C@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376461 563031079 /nfs/dbraw/zinc/03/10/79/563031079.db2.gz HLRUIZCWWSCWOZ-GGAORHGYSA-N 1 2 442.579 3.761 1 0 IHAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)/C=C/c3ccccc3)C4)c2n1 ZINC000028817521 563064680 /nfs/dbraw/zinc/06/46/80/563064680.db2.gz SYRPJWAOPZQCPQ-BQHJZSHBSA-N 1 2 425.492 3.511 1 0 IHAFLO O=C(COc1ccccc1)N1CCN(c2nc(Nc3ccc4ncsc4c3)cc[nH+]2)CC1 ZINC000039300880 563099064 /nfs/dbraw/zinc/09/90/64/563099064.db2.gz IVMFPVCOTJWHCR-UHFFFAOYSA-N 1 2 446.536 3.558 1 0 IHAFLO CNc1nc2sc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1CCC(C)(C)C2 ZINC000064539968 563155207 /nfs/dbraw/zinc/15/52/07/563155207.db2.gz CKDYACSCRUTGHR-UHFFFAOYSA-N 1 2 426.590 3.540 1 0 IHAFLO COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1c[nH+]c(C)c1 ZINC000072114178 563163623 /nfs/dbraw/zinc/16/36/23/563163623.db2.gz NAJJRJKAIAFPPX-UHFFFAOYSA-N 1 2 427.468 3.855 1 0 IHAFLO CN(C(=O)C[N@H+](C)CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560149 562994206 /nfs/dbraw/zinc/99/42/06/562994206.db2.gz LBZWBSVJICGQRV-UHFFFAOYSA-N 1 2 440.371 3.597 1 0 IHAFLO CN(C(=O)C[N@@H+](C)CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560149 562994207 /nfs/dbraw/zinc/99/42/07/562994207.db2.gz LBZWBSVJICGQRV-UHFFFAOYSA-N 1 2 440.371 3.597 1 0 IHAFLO COc1ccc(-c2nc(C[NH+]3CCN(c4ncnc5ccccc54)CC3)c(C)o2)c(OC)c1 ZINC000013594245 562996528 /nfs/dbraw/zinc/99/65/28/562996528.db2.gz ZFZWTCOXZVMVOQ-UHFFFAOYSA-N 1 2 445.523 3.933 3 0 IHAFLO Cc1cc2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2n1CC[NH+](C)C ZINC000013611676 562997881 /nfs/dbraw/zinc/99/78/81/562997881.db2.gz HXOLMWLXGSECNR-UHFFFAOYSA-N 1 2 437.978 3.675 1 0 IHAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2cccc(C(F)(F)F)c2c1 ZINC000013861941 563012909 /nfs/dbraw/zinc/01/29/09/563012909.db2.gz IJLTVCOLSADGPX-GOSISDBHSA-N 1 2 446.429 3.962 1 0 IHAFLO O=C1CCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382594 563031490 /nfs/dbraw/zinc/03/14/90/563031490.db2.gz GUAKGWYDXPBRKT-ISKFKSNPSA-N 1 2 425.523 3.782 1 0 IHAFLO C[C@@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382395 563093957 /nfs/dbraw/zinc/09/39/57/563093957.db2.gz CGBMDWMLEVPEOD-KRWDZBQOSA-N 1 2 448.958 3.804 3 0 IHAFLO O=C1[C@@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCOCC3)c2N1Cc1ccc(Cl)cc1 ZINC000036382444 563094054 /nfs/dbraw/zinc/09/40/54/563094054.db2.gz YWJOBQJSOUUXHB-HXUWFJFHSA-N 1 2 449.942 3.537 3 0 IHAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)C[C@H]4CCCO4)cc3)n2)n1C(C)C ZINC000040380584 563099696 /nfs/dbraw/zinc/09/96/96/563099696.db2.gz VELBXKDYGYBFSC-GOSISDBHSA-N 1 2 441.557 3.926 1 0 IHAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Cl)cc(Cl)c1 ZINC000058540872 563144254 /nfs/dbraw/zinc/14/42/54/563144254.db2.gz ITAGWXHMZOIMAL-UHFFFAOYSA-N 1 2 433.339 3.703 1 0 IHAFLO COc1cc2nncc(-c3ccc(N4CCC(O)(c5ccccn5)CC4)[nH+]c3)c2cc1OC ZINC000059050117 563146117 /nfs/dbraw/zinc/14/61/17/563146117.db2.gz FYQVWVJYXDHCCN-UHFFFAOYSA-N 1 2 443.507 3.592 1 0 IHAFLO C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)C[N@@H+]2[C@@H]1c1ccc(Br)cc1 ZINC000066138202 563159532 /nfs/dbraw/zinc/15/95/32/563159532.db2.gz CHUKXJUVKMGSDF-ZJMJOCHXSA-N 1 2 443.385 3.994 1 0 IHAFLO C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)C[N@H+]2[C@@H]1c1ccc(Br)cc1 ZINC000066138202 563159533 /nfs/dbraw/zinc/15/95/33/563159533.db2.gz CHUKXJUVKMGSDF-ZJMJOCHXSA-N 1 2 443.385 3.994 1 0 IHAFLO C[C@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)NC(=[NH2+])OCC1(F)F ZINC000095602453 563193180 /nfs/dbraw/zinc/19/31/80/563193180.db2.gz YEHRNWYFLZJYAG-OAHLLOKOSA-N 1 2 437.756 3.518 1 0 IHAFLO Cc1[nH+]c2ccccn2c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O ZINC000096173108 563195774 /nfs/dbraw/zinc/19/57/74/563195774.db2.gz IWZSLLMIQLHQLK-UHFFFAOYSA-N 1 2 440.551 3.995 1 0 IHAFLO O=C(Nc1cnccn1)N(CCC(c1ccccc1)c1ccccc1)CC[NH+]1CCOCC1 ZINC000096258241 563196530 /nfs/dbraw/zinc/19/65/30/563196530.db2.gz BYQUSZHLGHLHGK-UHFFFAOYSA-N 1 2 445.567 3.865 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH+]1CC(OC)C1 ZINC000096935095 563199495 /nfs/dbraw/zinc/19/94/95/563199495.db2.gz LOYIMXGRFMZOFX-UHFFFAOYSA-N 1 2 432.883 3.884 1 0 IHAFLO O=S(=O)(Cc1cn2cc(I)ccc2[nH+]1)c1ccc(Cl)cc1 ZINC000096939352 563200010 /nfs/dbraw/zinc/20/00/10/563200010.db2.gz URJSQLRKOHOPFQ-UHFFFAOYSA-N 1 2 432.670 3.566 1 0 IHAFLO O=C(Cc1ccncc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000000592740 562918321 /nfs/dbraw/zinc/91/83/21/562918321.db2.gz QIVUVRPLLRMTDC-RUZDIDTESA-N 1 2 432.955 3.705 1 0 IHAFLO Cc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000012574740 562982824 /nfs/dbraw/zinc/98/28/24/562982824.db2.gz HKFYHWOSIFYVFO-JOCHJYFZSA-N 1 2 434.584 3.680 3 0 IHAFLO CCOC(=O)[C@H](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)c1cccc(Br)c1 ZINC000013807354 563008639 /nfs/dbraw/zinc/00/86/39/563008639.db2.gz JKIUINOMGZZBEO-IAGOWNOFSA-N 1 2 449.349 3.650 1 0 IHAFLO COc1ccc(Cc2noc(CN3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)cc1OC ZINC000019744968 563023041 /nfs/dbraw/zinc/02/30/41/563023041.db2.gz FWPHVQCNJKFGMY-UHFFFAOYSA-N 1 2 442.947 3.649 3 0 IHAFLO O=C1NCCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 ZINC000022441338 563025508 /nfs/dbraw/zinc/02/55/08/563025508.db2.gz PZHUDBDNTWZLRQ-LADGPHEKSA-N 1 2 440.538 3.574 1 0 IHAFLO NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]c[nH+]c4c3)n2)cc1 ZINC000028522412 563056095 /nfs/dbraw/zinc/05/60/95/563056095.db2.gz XYDXJWHVQSSPAS-UHFFFAOYSA-N 1 2 449.418 3.506 1 0 IHAFLO CCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3[nH+]2)CC1 ZINC000028523712 563056295 /nfs/dbraw/zinc/05/62/95/563056295.db2.gz RCMYMJSBSVKJNP-UHFFFAOYSA-N 1 2 433.622 3.634 1 0 IHAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)/C=C/c3ccccc3)C4)c2n1 ZINC000028817519 563064688 /nfs/dbraw/zinc/06/46/88/563064688.db2.gz SYRPJWAOPZQCPQ-SSVWKNEZSA-N 1 2 425.492 3.511 1 0 IHAFLO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCOCC1)c1ccccc1 ZINC000028953421 563069946 /nfs/dbraw/zinc/06/99/46/563069946.db2.gz ASSAXYGADPLJMQ-DEOSSOPVSA-N 1 2 427.495 3.780 1 0 IHAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382439 563094019 /nfs/dbraw/zinc/09/40/19/563094019.db2.gz JDJIBZXGTZEZKN-INIZCTEOSA-N 1 2 430.350 3.967 3 0 IHAFLO CC[C@@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382439 563094020 /nfs/dbraw/zinc/09/40/20/563094020.db2.gz JDJIBZXGTZEZKN-INIZCTEOSA-N 1 2 430.350 3.967 3 0 IHAFLO CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3c[nH+]ccc3N)cc2)ccc1C(=O)[O-] ZINC000040914437 563111210 /nfs/dbraw/zinc/11/12/10/563111210.db2.gz TUOIPGVSFPQWOA-QHCPKHFHSA-N 1 2 435.524 3.682 1 0 IHAFLO Cc1ccc2c(cccc2OCC2CC[NH+](CC(=O)c3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000040939437 563113344 /nfs/dbraw/zinc/11/33/44/563113344.db2.gz GHGGALKHUTUYDT-UHFFFAOYSA-N 1 2 445.519 3.848 1 0 IHAFLO COc1c(C)c[nH+]c(CN2c3nc(N)nc(Cl)c3N(CC(C)C)C(=O)[C@@H]2C(C)C)c1C ZINC000043014447 563116762 /nfs/dbraw/zinc/11/67/62/563116762.db2.gz XBQHNSXHEISFDP-INIZCTEOSA-N 1 2 446.983 3.766 1 0 IHAFLO CN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1)c1ccccc1 ZINC000045283531 563127952 /nfs/dbraw/zinc/12/79/52/563127952.db2.gz YEQCPIHPQUSWMC-FQEVSTJZSA-N 1 2 442.527 3.705 1 0 IHAFLO O=C(O[C@H]1CCCC[C@H]1n1cc(C[NH+]2CCN(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000073199820 563170253 /nfs/dbraw/zinc/17/02/53/563170253.db2.gz RBIHDOWZSOPZCE-RPBOFIJWSA-N 1 2 445.567 3.941 1 0 IHAFLO CC(C)c1ccccc1OCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095580620 563187394 /nfs/dbraw/zinc/18/73/94/563187394.db2.gz WIMXOLDVKJDYQI-HNNXBMFYSA-N 1 2 429.007 3.957 1 0 IHAFLO CC(C)c1ccccc1OCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095580620 563187395 /nfs/dbraw/zinc/18/73/95/563187395.db2.gz WIMXOLDVKJDYQI-HNNXBMFYSA-N 1 2 429.007 3.957 1 0 IHAFLO O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-n3cc[nH+]c3)ncn1)CC2 ZINC000096173196 563195867 /nfs/dbraw/zinc/19/58/67/563195867.db2.gz QMSUSGONCRBQAK-UHFFFAOYSA-N 1 2 441.539 3.553 1 0 IHAFLO NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(-n4cc[nH+]c4)c3)n2)c1 ZINC000013474067 562988668 /nfs/dbraw/zinc/98/86/68/562988668.db2.gz KUPOJJBTUCGDJK-UHFFFAOYSA-N 1 2 431.408 3.540 1 0 IHAFLO O=C(CCCc1ccccc1)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000019113901 563022328 /nfs/dbraw/zinc/02/23/28/563022328.db2.gz WLHJZWAXDRQPAV-XMMPIXPASA-N 1 2 448.611 3.772 3 0 IHAFLO O=C1OCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293143 563031021 /nfs/dbraw/zinc/03/10/21/563031021.db2.gz QKJLOTFQPVMUTF-GGAORHGYSA-N 1 2 427.495 3.611 1 0 IHAFLO O=C(Cc1cccnc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027410843 563041883 /nfs/dbraw/zinc/04/18/83/563041883.db2.gz GZUAAANARRVXPY-RUZDIDTESA-N 1 2 432.955 3.705 1 0 IHAFLO COc1cc2nc(NCCCCCCN(C)C(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027634051 563044813 /nfs/dbraw/zinc/04/48/13/563044813.db2.gz YWNXOMJYZMQJDS-UHFFFAOYSA-N 1 2 427.505 3.567 1 0 IHAFLO COC(C[NH2+][C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1)OC ZINC000028124993 563051196 /nfs/dbraw/zinc/05/11/96/563051196.db2.gz FUXZKJRJNUZTKJ-OFVILXPXSA-N 1 2 434.492 3.703 1 0 IHAFLO COc1cc2c(cc1OCC[NH+]1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000028759386 563063559 /nfs/dbraw/zinc/06/35/59/563063559.db2.gz WOSBEBRTYHKLTR-UHFFFAOYSA-N 1 2 432.883 3.886 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)Cn1cc[nH+]c1 ZINC000029565943 563082562 /nfs/dbraw/zinc/08/25/62/563082562.db2.gz VXAFUEXPWHBEQW-CQSZACIVSA-N 1 2 443.866 3.811 1 0 IHAFLO O=C(C[C@@H]1CCCCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc(C(F)(F)F)cc1 ZINC000035275402 563089835 /nfs/dbraw/zinc/08/98/35/563089835.db2.gz GMACZBIWIXUAPQ-SFHVURJKSA-N 1 2 444.461 3.747 1 0 IHAFLO COc1c(C)c[nH+]c(CN2c3nc(N)nc(Cl)c3N(C(C)C)C(=O)[C@@H]2C(C)C)c1C ZINC000043075466 563118232 /nfs/dbraw/zinc/11/82/32/563118232.db2.gz LYYQGCXQXCMMIB-HNNXBMFYSA-N 1 2 432.956 3.519 1 0 IHAFLO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000059833476 563146728 /nfs/dbraw/zinc/14/67/28/563146728.db2.gz HFDGPYOTOPHQJX-FPOVZHCZSA-N 1 2 433.000 3.723 3 0 IHAFLO COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000066112253 563158986 /nfs/dbraw/zinc/15/89/86/563158986.db2.gz RNMKYAMNISOSLR-UHFFFAOYSA-N 1 2 446.486 3.566 1 0 IHAFLO CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)cc(C)c1=O ZINC000095575689 563185812 /nfs/dbraw/zinc/18/58/12/563185812.db2.gz GTKXPBNPVIGANR-AREMUKBSSA-N 1 2 439.494 3.784 1 0 IHAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CC(O)C1 ZINC000096935088 563199382 /nfs/dbraw/zinc/19/93/82/563199382.db2.gz ALHCPRCDPYVWCG-UHFFFAOYSA-N 1 2 432.883 3.620 1 0 IHAFLO COc1cc(C(=O)N2CCC(n3c(C)[nH+]c4cc(F)ccc43)CC2)cc(OC)c1OC ZINC000001380405 562921506 /nfs/dbraw/zinc/92/15/06/562921506.db2.gz RVLWVLUBEPOUQV-UHFFFAOYSA-N 1 2 427.476 3.987 3 0 IHAFLO COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CC[NH+](Cc2cscn2)CC1 ZINC000013472194 562987856 /nfs/dbraw/zinc/98/78/56/562987856.db2.gz XZHUNSGIBRIYPR-FQEVSTJZSA-N 1 2 447.626 3.545 1 0 IHAFLO O=C(OCc1ccccc1)c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1)CCCC2 ZINC000013861946 563012870 /nfs/dbraw/zinc/01/28/70/563012870.db2.gz XFACVNHRKQEKLU-HSZRJFAPSA-N 1 2 444.535 3.849 1 0 IHAFLO Nc1nc(N)c(-c2ccc(NC(=O)Cc3cccnc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970717 563016517 /nfs/dbraw/zinc/01/65/17/563016517.db2.gz MFCPBMNBYFSYKR-UHFFFAOYSA-N 1 2 440.507 3.601 1 0 IHAFLO C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000022941447 563026949 /nfs/dbraw/zinc/02/69/49/563026949.db2.gz WSHBIOWJEQBSLU-KRWDZBQOSA-N 1 2 433.474 3.681 1 0 IHAFLO C=C1N=C(Cn2cc[nH+]c2)C(C(=O)OC)[C@H](c2ccccc2OC(F)F)C1C(=O)OCC ZINC000027724530 563045946 /nfs/dbraw/zinc/04/59/46/563045946.db2.gz LNKDIPPYCQFNAZ-DTBMRADHSA-N 1 2 447.438 3.976 1 0 IHAFLO O=C(C[NH2+]CCO)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028822270 563065645 /nfs/dbraw/zinc/06/56/45/563065645.db2.gz FKHFKEPLNJZRKD-UHFFFAOYSA-N 1 2 440.503 3.541 1 0 IHAFLO O=C(C[NH2+]CCO)Nc1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822270 563065647 /nfs/dbraw/zinc/06/56/47/563065647.db2.gz FKHFKEPLNJZRKD-UHFFFAOYSA-N 1 2 440.503 3.541 1 0 IHAFLO C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)C[N@@H+]2[C@H]1c1ccc(Br)cc1 ZINC000034148538 563085639 /nfs/dbraw/zinc/08/56/39/563085639.db2.gz CHUKXJUVKMGSDF-XUFNMVPLSA-N 1 2 443.385 3.994 1 0 IHAFLO C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)C[N@H+]2[C@H]1c1ccc(Br)cc1 ZINC000034148538 563085640 /nfs/dbraw/zinc/08/56/40/563085640.db2.gz CHUKXJUVKMGSDF-XUFNMVPLSA-N 1 2 443.385 3.994 1 0 IHAFLO O=C([O-])c1ccc2c(c1)[nH+]c(NCC[NH+]1CCOCC1)n2Cc1ccccc1C(F)(F)F ZINC000043014460 563116735 /nfs/dbraw/zinc/11/67/35/563116735.db2.gz MHBGCUBZCUWUDL-UHFFFAOYSA-N 1 2 448.445 3.546 1 0 IHAFLO CN1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(C[N@H+](C)CCC2=O)[C@@]12c1ccccc1NC2=O ZINC000043121389 563118928 /nfs/dbraw/zinc/11/89/28/563118928.db2.gz GEZBWINUHCTROM-VSDWSMLSSA-N 1 2 444.362 3.761 1 0 IHAFLO CN1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(C[N@@H+](C)CCC2=O)[C@@]12c1ccccc1NC2=O ZINC000043121389 563118929 /nfs/dbraw/zinc/11/89/29/563118929.db2.gz GEZBWINUHCTROM-VSDWSMLSSA-N 1 2 444.362 3.761 1 0 IHAFLO CN1CCC(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)C[N@H+](C)[C@]21c2ccccc2NC1=O ZINC000043121389 563118930 /nfs/dbraw/zinc/11/89/30/563118930.db2.gz GEZBWINUHCTROM-VSDWSMLSSA-N 1 2 444.362 3.761 1 0 IHAFLO CN1CCC(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)C[N@@H+](C)[C@]21c2ccccc2NC1=O ZINC000043121389 563118931 /nfs/dbraw/zinc/11/89/31/563118931.db2.gz GEZBWINUHCTROM-VSDWSMLSSA-N 1 2 444.362 3.761 1 0 IHAFLO O=C(NCc1ccccc1)c1cnc(NCCCn2cc[nH+]c2)nc1Nc1ccccc1 ZINC000045289872 563128764 /nfs/dbraw/zinc/12/87/64/563128764.db2.gz KCHATNHQFHUEMP-UHFFFAOYSA-N 1 2 427.512 3.849 1 0 IHAFLO C[N@@H+]1CC[C@H](C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291164 563128887 /nfs/dbraw/zinc/12/88/87/563128887.db2.gz WWOYOTWDYWUFHF-ZDUSSCGKSA-N 1 2 434.974 3.741 1 0 IHAFLO C[N@H+]1CC[C@H](C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291164 563128888 /nfs/dbraw/zinc/12/88/88/563128888.db2.gz WWOYOTWDYWUFHF-ZDUSSCGKSA-N 1 2 434.974 3.741 1 0 IHAFLO CC(=O)N1CCC(CCn2nc(Cc3cccc4ccccc43)c3c2nc[nH+]c3N)CC1 ZINC000071294204 563161535 /nfs/dbraw/zinc/16/15/35/563161535.db2.gz GHQHPTZESKRASB-UHFFFAOYSA-N 1 2 428.540 3.801 1 0 IHAFLO COc1c(O)c2c(=O)cc(-c3ccccc3)oc2cc1OCCCCN1CC[NH+](C)CC1 ZINC000073220631 563170527 /nfs/dbraw/zinc/17/05/27/563170527.db2.gz BBOKNPXNARZPSY-UHFFFAOYSA-N 1 2 438.524 3.581 1 0 in-vivo IHAFLO CSCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000073333779 563172501 /nfs/dbraw/zinc/17/25/01/563172501.db2.gz YTAAPLITHGMSQF-FQEVSTJZSA-N 1 2 441.605 3.563 3 0 IHAFLO CCn1cc(NC(=O)Cc2ccc(Oc3cc[nH+]c4cc(OC)c(OC)cc43)cn2)cn1 ZINC000084596735 563174124 /nfs/dbraw/zinc/17/41/24/563174124.db2.gz HPPAKEIARRFUBB-UHFFFAOYSA-N 1 2 433.468 3.837 1 0 IHAFLO O=C(Nc1ccc2c(c1)OCCO2)[C@H](C1CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095569859 563184253 /nfs/dbraw/zinc/18/42/53/563184253.db2.gz ZMVPLGMEDYXUHP-OGPASDKVSA-N 1 2 433.552 3.506 3 0 IHAFLO O=C(Nc1ccc2c(c1)OCCO2)[C@H](C1CC1)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000095569859 563184254 /nfs/dbraw/zinc/18/42/54/563184254.db2.gz ZMVPLGMEDYXUHP-OGPASDKVSA-N 1 2 433.552 3.506 3 0 IHAFLO O=C(c1ccccc1)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529193 132225348 /nfs/dbraw/zinc/22/53/48/132225348.db2.gz UHWBVAVSBQYTQW-QHCPKHFHSA-N 1 2 434.511 3.619 1 0 IHAFLO CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCC[NH+]1CCOCC1 ZINC000033754613 563084703 /nfs/dbraw/zinc/08/47/03/563084703.db2.gz OTFGHYDRTCSCGU-UHFFFAOYSA-N 1 2 431.916 3.604 1 0 IHAFLO COc1ccc(S(=O)(=O)n2cc(C3=C(Cl)C[N@H+](C)C3)c3cc(OC)ccc32)cc1 ZINC000034479600 563086409 /nfs/dbraw/zinc/08/64/09/563086409.db2.gz BZMIEAZWZMSACC-UHFFFAOYSA-N 1 2 432.929 3.791 1 0 IHAFLO COc1ccc(S(=O)(=O)n2cc(C3=C(Cl)C[N@@H+](C)C3)c3cc(OC)ccc32)cc1 ZINC000034479600 563086411 /nfs/dbraw/zinc/08/64/11/563086411.db2.gz BZMIEAZWZMSACC-UHFFFAOYSA-N 1 2 432.929 3.791 1 0 IHAFLO CC[C@@H](C)Sc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386536 563094569 /nfs/dbraw/zinc/09/45/69/563094569.db2.gz JBIJHNSNJJUZHN-BDJKGAGYSA-N 1 2 446.613 3.801 3 0 IHAFLO COc1cccc2cc3n(c21)CC[N@H+](CCCCNC(=O)C1=Cc2ccccc2CN1)C3 ZINC000040865706 563108730 /nfs/dbraw/zinc/10/87/30/563108730.db2.gz AKMKMWQSLNWMNJ-UHFFFAOYSA-N 1 2 430.552 3.506 1 0 IHAFLO COc1cccc2cc3n(c21)CC[N@@H+](CCCCNC(=O)C1=Cc2ccccc2CN1)C3 ZINC000040865706 563108731 /nfs/dbraw/zinc/10/87/31/563108731.db2.gz AKMKMWQSLNWMNJ-UHFFFAOYSA-N 1 2 430.552 3.506 1 0 IHAFLO C[NH+]1CCN(C(=O)c2cc3c(ncnc3Nc3ccc(OC(F)(F)F)cc3)s2)CC1 ZINC000043205716 563119616 /nfs/dbraw/zinc/11/96/16/563119616.db2.gz UKHOXYCPBAGGAN-UHFFFAOYSA-N 1 2 437.447 3.721 1 0 IHAFLO CC(=O)[C@H]1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc32)CC[NH2+]1 ZINC000058655511 563145998 /nfs/dbraw/zinc/14/59/98/563145998.db2.gz FYZLYUHFDVVBDT-HSZRJFAPSA-N 1 2 430.556 3.804 1 0 IHAFLO CCc1ccccc1C(=O)c1c[nH+]c(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N ZINC000072175188 563165298 /nfs/dbraw/zinc/16/52/98/563165298.db2.gz PNXCLBIFIIPSDF-UHFFFAOYSA-N 1 2 444.539 3.961 1 0 IHAFLO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000095584090 563188555 /nfs/dbraw/zinc/18/85/55/563188555.db2.gz FJAAWVMHLYYWAT-UHFFFAOYSA-N 1 2 444.019 3.707 1 0 IHAFLO Cc1ncccc1[C@@H](CO)[NH+]1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013833165 563011685 /nfs/dbraw/zinc/01/16/85/563011685.db2.gz KBEAGBIQEIUGAW-AREMUKBSSA-N 1 2 429.564 3.790 1 0 IHAFLO O=C(OCc1ccccc1)c1cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c(c1)CCCC2 ZINC000013861947 563012859 /nfs/dbraw/zinc/01/28/59/563012859.db2.gz XFACVNHRKQEKLU-QHCPKHFHSA-N 1 2 444.535 3.849 1 0 IHAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2cccc(C(F)(F)F)c2c1 ZINC000013861940 563012900 /nfs/dbraw/zinc/01/29/00/563012900.db2.gz IJLTVCOLSADGPX-SFHVURJKSA-N 1 2 446.429 3.962 1 0 IHAFLO O=C(CCCc1ccccc1)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000019113897 563022352 /nfs/dbraw/zinc/02/23/52/563022352.db2.gz WLHJZWAXDRQPAV-DEOSSOPVSA-N 1 2 448.611 3.772 3 0 IHAFLO CC[NH+]1CCN(CC(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 ZINC000022932966 563026283 /nfs/dbraw/zinc/02/62/83/563026283.db2.gz MUGLHSFGXZFMER-JOCHJYFZSA-N 1 2 435.568 3.538 3 0 IHAFLO C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2cccc(OC(F)(F)F)c2)CC1 ZINC000022941453 563026957 /nfs/dbraw/zinc/02/69/57/563026957.db2.gz IXMZAEHXCUOHCK-KRWDZBQOSA-N 1 2 433.474 3.681 1 0 IHAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1OC(F)F ZINC000027727509 563046032 /nfs/dbraw/zinc/04/60/32/563046032.db2.gz IZCUJFNAJVYSTP-LDSGZGKSSA-N 1 2 447.438 3.976 1 0 IHAFLO CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530855 563057581 /nfs/dbraw/zinc/05/75/81/563057581.db2.gz LVFJZDICAVGCQC-OAHLLOKOSA-N 1 2 432.927 3.582 1 0 IHAFLO CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530855 563057582 /nfs/dbraw/zinc/05/75/82/563057582.db2.gz LVFJZDICAVGCQC-OAHLLOKOSA-N 1 2 432.927 3.582 1 0 IHAFLO COc1cc(C=Cc2ccc(OC)c(NC(=O)OCC[NH+]3CCOCC3)c2)cc(OC)c1 ZINC000040392120 563099887 /nfs/dbraw/zinc/09/98/87/563099887.db2.gz UXWOZMIAIAGKNL-PLNGDYQASA-N 1 2 442.512 3.764 1 0 IHAFLO CCn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH+](C)CC3)ccc21 ZINC000064447716 563153319 /nfs/dbraw/zinc/15/33/19/563153319.db2.gz DJLSZUUSOUQLPO-UHFFFAOYSA-N 1 2 434.565 3.794 1 0 IHAFLO COCCCNC(=O)CCn1ccc2c1nc[nH+]c2Nc1ccc(OC(F)(F)F)cc1 ZINC000064528121 563154768 /nfs/dbraw/zinc/15/47/68/563154768.db2.gz QZMKFYYJKDNZTG-UHFFFAOYSA-N 1 2 437.422 3.616 1 0 IHAFLO O=C(O[C@@H]1CCCC[C@H]1n1cc(C[NH+]2CCN(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000073199817 563170280 /nfs/dbraw/zinc/17/02/80/563170280.db2.gz RBIHDOWZSOPZCE-JWQCQUIFSA-N 1 2 445.567 3.941 1 0 IHAFLO Cc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(NC(C)C)[nH+]1 ZINC000096271668 563196754 /nfs/dbraw/zinc/19/67/54/563196754.db2.gz JQHCYQUHJQOVNX-UHFFFAOYSA-N 1 2 436.482 3.552 1 0 IHAFLO Cc1nc(NC(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000096271668 563196756 /nfs/dbraw/zinc/19/67/56/563196756.db2.gz JQHCYQUHJQOVNX-UHFFFAOYSA-N 1 2 436.482 3.552 1 0 IHAFLO