smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)N(CC[C@@H]2CCC[N@H+]2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC ZINC000004837688 562933781 /nfs/dbraw/zinc/93/37/81/562933781.db2.gz PYZMBELGBYJDBI-UEAVEIDSSA-N 1 1 452.595 4.742 1 0 JJAFMO CC[N@@H+](Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc(-n3nc(C)cc3C)c1)CCO2 ZINC000011881366 562957882 /nfs/dbraw/zinc/95/78/82/562957882.db2.gz TVQNTYWVMCCFFZ-UHFFFAOYSA-N 1 1 495.627 4.941 1 0 JJAFMO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)[N@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000011972165 562958044 /nfs/dbraw/zinc/95/80/44/562958044.db2.gz FYPQMHUAMTXMSM-NAKRPHOHSA-N 1 1 496.636 4.980 1 0 JJAFMO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc2cc[nH+]c(N)c2c1 ZINC000013444918 562964051 /nfs/dbraw/zinc/96/40/51/562964051.db2.gz FLCBADIIGVYFAJ-OEAKJJBVSA-N 1 1 494.523 4.610 1 0 JJAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc21 ZINC000013492666 562969871 /nfs/dbraw/zinc/96/98/71/562969871.db2.gz QCJZXZBQQQGNOA-UHFFFAOYSA-N 1 1 457.405 4.874 1 0 JJAFMO CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529099 562972082 /nfs/dbraw/zinc/97/20/82/562972082.db2.gz XCFPLLCIHJYTAQ-IAPPQJPRSA-N 1 1 478.608 4.708 1 0 JJAFMO COc1c(C(=O)N[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc21 ZINC000013553238 562973276 /nfs/dbraw/zinc/97/32/76/562973276.db2.gz ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N 1 1 453.380 4.861 1 0 JJAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(OC)c2C1 ZINC000013759325 562989256 /nfs/dbraw/zinc/98/92/56/562989256.db2.gz UDXURTDZTFTAEE-FQEVSTJZSA-N 1 1 458.618 4.893 1 0 JJAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2Cc1ccccc1C ZINC000013761882 562990241 /nfs/dbraw/zinc/99/02/41/562990241.db2.gz OZEKSHNBMDIPKA-CBPXPLCBSA-N 1 1 475.370 4.909 1 0 JJAFMO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([N@H+]5CCSC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000013762190 562990311 /nfs/dbraw/zinc/99/03/11/562990311.db2.gz YCUIIUHJFRTCKU-JJLPOIBOSA-N 1 1 461.712 4.580 1 0 JJAFMO O=S1(=O)c2cccc3cccc(c23)N1CC[N@@H+]1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000013826843 562998534 /nfs/dbraw/zinc/99/85/34/562998534.db2.gz DXRDZPVBTJXJJM-UHFFFAOYSA-N 1 1 461.562 4.844 1 0 JJAFMO C[N@H+]1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl ZINC000014965311 563009091 /nfs/dbraw/zinc/00/90/91/563009091.db2.gz PPPJFYDGNJWIOT-INIZCTEOSA-N 1 1 493.951 4.984 1 0 JJAFMO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCCCC2)cc1 ZINC000014974869 563010136 /nfs/dbraw/zinc/01/01/36/563010136.db2.gz UKNIBGSDJBUJDJ-UHFFFAOYSA-N 1 1 455.942 4.809 1 0 JJAFMO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)[C@](O)(c1ccccc1)C1CCC1 ZINC000022940438 563019621 /nfs/dbraw/zinc/01/96/21/563019621.db2.gz BRIURWBWLIXZDG-PMERELPUSA-N 1 1 454.614 4.651 1 0 JJAFMO O[C@@H](COc1ccccc1)C[NH+]1CCN([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156543 563022615 /nfs/dbraw/zinc/02/26/15/563022615.db2.gz QANOARAUKJDLGL-AOYPEHQESA-N 1 1 470.535 4.852 1 0 JJAFMO O[C@@H](COc1ccccc1)C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156529 563022658 /nfs/dbraw/zinc/02/26/58/563022658.db2.gz QANOARAUKJDLGL-RSXGOPAZSA-N 1 1 470.535 4.852 1 0 JJAFMO Cc1ccsc1[C@@H](c1c(C)noc1C)[NH+]1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000026506519 563029465 /nfs/dbraw/zinc/02/94/65/563029465.db2.gz FWKSKOOTTWTYRF-HSZRJFAPSA-N 1 1 485.617 4.702 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661151 563032748 /nfs/dbraw/zinc/03/27/48/563032748.db2.gz ZCEXQVGRWXYTLW-AHWVRZQESA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661151 563032749 /nfs/dbraw/zinc/03/27/49/563032749.db2.gz ZCEXQVGRWXYTLW-AHWVRZQESA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670220 563033220 /nfs/dbraw/zinc/03/32/20/563033220.db2.gz ZUXJOYPLVRUXPM-RSXGOPAZSA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000027204845 563041594 /nfs/dbraw/zinc/04/15/94/563041594.db2.gz ABFJCQMGZVMGNS-ZCYQVOJMSA-N 1 1 476.617 4.724 1 0 JJAFMO C/C(=C\c1cccnc1)C(=O)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027653728 563048948 /nfs/dbraw/zinc/04/89/48/563048948.db2.gz VZZJEXAMHOEJHZ-WJTDDFOZSA-N 1 1 468.645 4.789 1 0 JJAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCCCCCc1cccs1)CC2 ZINC000028014829 563054954 /nfs/dbraw/zinc/05/49/54/563054954.db2.gz KTYPHBYMTSDFNR-UHFFFAOYSA-N 1 1 458.668 4.818 1 0 JJAFMO Brc1cccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)c1 ZINC000028099439 563055989 /nfs/dbraw/zinc/05/59/89/563055989.db2.gz GMILNIQUGIQVFJ-AZUAARDMSA-N 1 1 476.378 4.758 1 0 JJAFMO OC[C@H]1CCC[N@H+]1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 ZINC000028363536 563061851 /nfs/dbraw/zinc/06/18/51/563061851.db2.gz CEFNIUUIIQIRMU-JAMKYWPSSA-N 1 1 479.598 4.900 1 0 JJAFMO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3Cl)s2)C1)[C@@H]1CC[N@@H+](C)C1 ZINC000028463276 563064725 /nfs/dbraw/zinc/06/47/25/563064725.db2.gz ICTKGEBMSWRASM-SJORKVTESA-N 1 1 495.476 4.624 1 0 JJAFMO C[N@@H+](CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O ZINC000028521120 563066333 /nfs/dbraw/zinc/06/63/33/563066333.db2.gz NUXYCVQITJEHTB-UHFFFAOYSA-N 1 1 450.970 4.655 1 0 JJAFMO COc1ccc(NCc2cnc[nH]2)c(C(=O)NC2CC[NH+](Cc3ccc4ccccc4c3)CC2)c1 ZINC000028525450 563067551 /nfs/dbraw/zinc/06/75/51/563067551.db2.gz WJTFHIFZYXHLNQ-UHFFFAOYSA-N 1 1 469.589 4.578 1 0 JJAFMO Cc1cc(N2CCC[N@H+](C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028569106 563070307 /nfs/dbraw/zinc/07/03/07/563070307.db2.gz XCJZSOSDRGLOMF-UHFFFAOYSA-N 1 1 488.510 4.601 1 0 JJAFMO CCC[N@@H+](CCCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000028763061 563078396 /nfs/dbraw/zinc/07/83/96/563078396.db2.gz JYCRWHDGIJVTAM-JOCHJYFZSA-N 1 1 470.654 4.981 1 0 JJAFMO CC(C)[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1 ZINC000028862386 563083254 /nfs/dbraw/zinc/08/32/54/563083254.db2.gz OAINFPLVHRTSJH-KRWDZBQOSA-N 1 1 462.413 4.677 1 0 JJAFMO CC(C)[N@H+]1CCC[C@H](n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1 ZINC000028862386 563083255 /nfs/dbraw/zinc/08/32/55/563083255.db2.gz OAINFPLVHRTSJH-KRWDZBQOSA-N 1 1 462.413 4.677 1 0 JJAFMO CC(C)N1CCN(C(=O)c2ccc([C@H](CC[NH+](C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000028892827 563085258 /nfs/dbraw/zinc/08/52/58/563085258.db2.gz IVJLIFNDWFYVMA-DEOSSOPVSA-N 1 1 477.571 4.943 1 0 JJAFMO Cc1ccc(C[N@H+]2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960492 563088837 /nfs/dbraw/zinc/08/88/37/563088837.db2.gz RDBJTQRXUDHNQX-OAQYLSRUSA-N 1 1 454.574 4.928 1 0 JJAFMO CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000029043847 563092075 /nfs/dbraw/zinc/09/20/75/563092075.db2.gz QJEQMNOHVFVNGZ-QPPBQGQZSA-N 1 1 476.448 4.537 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000034801039 563115420 /nfs/dbraw/zinc/11/54/20/563115420.db2.gz ZLUKFUCCMBNVOG-LJQANCHMSA-N 1 1 453.533 4.726 1 0 JJAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1CCc2cc(O)ccc2C1 ZINC000035833811 563120682 /nfs/dbraw/zinc/12/06/82/563120682.db2.gz WXGDFQBKLWJZDU-SHJHSYIFSA-N 1 1 464.650 4.643 1 0 JJAFMO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000035862988 563120894 /nfs/dbraw/zinc/12/08/94/563120894.db2.gz KOSURTOZOCPWIN-VJGNERBWSA-N 1 1 473.661 4.745 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3Cl)c3ccccc32)CC1 ZINC000036089452 563122001 /nfs/dbraw/zinc/12/20/01/563122001.db2.gz CRZNBNPCQMURSC-UHFFFAOYSA-N 1 1 481.387 4.511 1 0 JJAFMO Cc1nc([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)[nH]c1-c1ccccc1 ZINC000036216148 563124252 /nfs/dbraw/zinc/12/42/52/563124252.db2.gz MHMPAOWTBSJJJL-SVBPBHIXSA-N 1 1 480.612 4.904 1 0 JJAFMO Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000038269766 563133644 /nfs/dbraw/zinc/13/36/44/563133644.db2.gz JASZSKMNNOAFFH-FCPABOFRSA-N 1 1 464.617 4.700 3 0 JJAFMO COc1cc2nc(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(-c3ccc(Cl)cc3)c2cc1OC ZINC000040430276 563143556 /nfs/dbraw/zinc/14/35/56/563143556.db2.gz LNXSUUCBIPMUEJ-SFHVURJKSA-N 1 1 497.039 4.641 1 0 JJAFMO CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H](NCC[NH+](C)C)c1ccccc1 ZINC000040566040 563145747 /nfs/dbraw/zinc/14/57/47/563145747.db2.gz YKIFHWKGNMSIJK-OAQYLSRUSA-N 1 1 475.477 4.965 1 0 JJAFMO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000040632217 563147153 /nfs/dbraw/zinc/14/71/53/563147153.db2.gz HFPMSLYRJZWXDH-VIFJTDLLSA-N 1 1 457.614 4.859 1 0 JJAFMO C[N@H+](CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21 ZINC000040865408 563150946 /nfs/dbraw/zinc/15/09/46/563150946.db2.gz YAIYSBKFCCWZJB-UHFFFAOYSA-N 1 1 497.599 4.521 1 0 JJAFMO C[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)C[C@H](C)N1 ZINC000040876069 563152390 /nfs/dbraw/zinc/15/23/90/563152390.db2.gz UESOQBDSGGTPAT-SZPZYZBQSA-N 1 1 459.609 4.876 1 0 JJAFMO C[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)C[C@H](C)N1 ZINC000040876069 563152392 /nfs/dbraw/zinc/15/23/92/563152392.db2.gz UESOQBDSGGTPAT-SZPZYZBQSA-N 1 1 459.609 4.876 1 0 JJAFMO O=S(=O)(NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Oc2ccccc2)nc1 ZINC000040896164 563153960 /nfs/dbraw/zinc/15/39/60/563153960.db2.gz DVIBAEOTICYNDH-UHFFFAOYSA-N 1 1 468.966 4.856 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 ZINC000040937466 563158320 /nfs/dbraw/zinc/15/83/20/563158320.db2.gz MRAMSUSGNRFHDZ-FQEVSTJZSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 ZINC000040937470 563158326 /nfs/dbraw/zinc/15/83/26/563158326.db2.gz SSFDPERWQHCWII-FQEVSTJZSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO CCNC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040939587 563158782 /nfs/dbraw/zinc/15/87/82/563158782.db2.gz QBSITFVJIIPBDQ-FQEVSTJZSA-N 1 1 467.560 4.987 1 0 in-vitro JJAFMO NC(=O)c1ccc(Cl)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040940309 563158940 /nfs/dbraw/zinc/15/89/40/563158940.db2.gz NFGYCDMEQBZTMS-GOSISDBHSA-N 1 1 455.961 4.850 1 0 in-vitro JJAFMO NC(=O)c1ccc(Cl)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040940311 563158973 /nfs/dbraw/zinc/15/89/73/563158973.db2.gz NFGYCDMEQBZTMS-SFHVURJKSA-N 1 1 455.961 4.850 1 0 in-vitro JJAFMO COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)[N@@H+](CC2CCC2)CC4)cc1 ZINC000040953115 563160170 /nfs/dbraw/zinc/16/01/70/563160170.db2.gz QQUXAKYTOUGFAM-CCNCKIRNSA-N 1 1 475.629 4.817 1 0 JJAFMO Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1-c1ccc2cc[nH]c(=O)c2c1 ZINC000040972870 563161401 /nfs/dbraw/zinc/16/14/01/563161401.db2.gz CGIUUKJIGQUUHJ-UHFFFAOYSA-N 1 1 466.585 4.503 1 0 JJAFMO O=C(C[NH+]1CCCCC1)Nc1cc(CN2CCOCC2)cc(Nc2ccnc3ccc(Cl)cc32)c1 ZINC000043063879 563165995 /nfs/dbraw/zinc/16/59/95/563165995.db2.gz BZQXZHBRBGITTN-UHFFFAOYSA-N 1 1 494.039 4.888 1 0 JJAFMO O=S(=O)(Nc1ccc(CCN2CCC([NH+]3CCCCC3)CC2)cc1)c1ccccc1C(F)(F)F ZINC000045168306 563173710 /nfs/dbraw/zinc/17/37/10/563173710.db2.gz AWRWLOPXPSDJPR-UHFFFAOYSA-N 1 1 495.611 4.999 1 0 JJAFMO COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc[nH+]c(NCCc3ccc(F)cc3)n2)cc1 ZINC000045188150 563174743 /nfs/dbraw/zinc/17/47/43/563174743.db2.gz SZMXZVLYUZHUBX-QFIPXVFZSA-N 1 1 451.546 4.744 1 0 JJAFMO O=S(=O)([N-]c1ccc(CC[N@H+]2CCCC[C@@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177167 /nfs/dbraw/zinc/17/71/67/563177167.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 1 1 492.689 4.919 1 0 JJAFMO CCCCC[N@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045201334 563178083 /nfs/dbraw/zinc/17/80/83/563178083.db2.gz KWEVGQKRQVGYFY-NRFANRHFSA-N 1 1 497.583 4.891 1 0 JJAFMO O=C(Nc1cccc(Cl)c1)N[C@H]1CCN(Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045229300 563180802 /nfs/dbraw/zinc/18/08/02/563180802.db2.gz SFDMJWMFCDTRNG-DEOSSOPVSA-N 1 1 471.045 4.991 1 0 JJAFMO C[N@H+]1CCCN(c2ccnc3cc4c(cc32)N(C(=O)c2ccc(Cl)cc2Cl)CC4)CC1 ZINC000045302596 563186557 /nfs/dbraw/zinc/18/65/57/563186557.db2.gz XQEPOEBVNFDUNX-UHFFFAOYSA-N 1 1 455.389 4.886 1 0 JJAFMO C[C@H]1CCCC[N@H+]1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 ZINC000045320871 563188057 /nfs/dbraw/zinc/18/80/57/563188057.db2.gz GJFZWCUXXYOOFP-QHCPKHFHSA-N 1 1 486.664 4.738 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)c1cccc(CN2CCC[N@H+](Cc3cccc(O)c3)CC2)c1 ZINC000045325167 563189330 /nfs/dbraw/zinc/18/93/30/563189330.db2.gz NHOPITIHKVWFDI-UHFFFAOYSA-N 1 1 455.602 4.841 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)c1cccc(C[N@H+]2CCCN(Cc3cccc(O)c3)CC2)c1 ZINC000045325167 563189331 /nfs/dbraw/zinc/18/93/31/563189331.db2.gz NHOPITIHKVWFDI-UHFFFAOYSA-N 1 1 455.602 4.841 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)c1cccc(C[N@@H+]2CCCN(Cc3cccc(O)c3)CC2)c1 ZINC000045325167 563189333 /nfs/dbraw/zinc/18/93/33/563189333.db2.gz NHOPITIHKVWFDI-UHFFFAOYSA-N 1 1 455.602 4.841 1 0 JJAFMO O[C@@H](CNCC[NH2+]Cc1ccccc1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045372395 563193830 /nfs/dbraw/zinc/19/38/30/563193830.db2.gz PDXDKZUJFFIYQL-SFHVURJKSA-N 1 1 457.418 4.685 1 0 JJAFMO FC(F)(F)c1nc2c(cccc2N2CC[NH+](Cc3cccc4nc(C(F)(F)F)[nH]c43)CC2)[nH]1 ZINC000045498175 563196219 /nfs/dbraw/zinc/19/62/19/563196219.db2.gz BEQHOOCNSMRQCI-UHFFFAOYSA-N 1 1 468.405 4.799 1 0 JJAFMO CCOC(=O)c1c(OCC)cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC ZINC000049109326 563202121 /nfs/dbraw/zinc/20/21/21/563202121.db2.gz OZKJQXVQMICDTB-UHFFFAOYSA-N 1 1 467.566 4.878 1 0 JJAFMO Cc1[nH]c(-c2ccccn2)cc1C(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000058540767 563207112 /nfs/dbraw/zinc/20/71/12/563207112.db2.gz PSOLUDMWRDJRGU-UHFFFAOYSA-N 1 1 472.420 4.634 1 0 JJAFMO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccncc2)n1C ZINC000058541484 563207160 /nfs/dbraw/zinc/20/71/60/563207160.db2.gz XOMXTKDEJJEEOU-UHFFFAOYSA-N 1 1 486.447 4.644 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C ZINC000058541288 563207169 /nfs/dbraw/zinc/20/71/69/563207169.db2.gz MDDQIOXYIZYHFT-VFNWGFHPSA-N 1 1 481.519 4.692 1 0 JJAFMO C[NH+]1CCN(C(=O)c2ccc(-c3cnc4ccc(NCc5ccc(Cl)c(Cl)c5)nn43)cc2)CC1 ZINC000058590445 563208014 /nfs/dbraw/zinc/20/80/14/563208014.db2.gz OEAREXRHSGMLLB-UHFFFAOYSA-N 1 1 495.414 4.703 1 0 JJAFMO Cn1c(/C=C/c2ccccc2)cc2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058591212 563208112 /nfs/dbraw/zinc/20/81/12/563208112.db2.gz JDKCNLGYDYUAKT-IGCHYWFRSA-N 1 1 480.608 4.600 1 0 JJAFMO CCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000061921171 563210919 /nfs/dbraw/zinc/21/09/19/563210919.db2.gz KRCMSZAZHDJZPO-LBNVMWSVSA-N 1 1 481.596 4.879 3 0 JJAFMO C[NH+]1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1 ZINC000001491100 562920295 /nfs/dbraw/zinc/92/02/95/562920295.db2.gz UNFGOVWIPVJXET-UHFFFAOYSA-N 1 1 452.986 4.689 1 0 JJAFMO O=C(C[NH+]1CCCCC1)Nc1cc(CN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000001494104 562920405 /nfs/dbraw/zinc/92/04/05/562920405.db2.gz UENVABGRVVRAKS-UHFFFAOYSA-N 1 1 494.039 4.888 1 0 JJAFMO NC(=O)N1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000013487417 562967753 /nfs/dbraw/zinc/96/77/53/562967753.db2.gz IUUBIFKGJJLFPL-LJQANCHMSA-N 1 1 475.433 4.678 1 0 JJAFMO CC(=O)Nc1cc(F)ccc1C(=O)CCC[N@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488003 562968061 /nfs/dbraw/zinc/96/80/61/562968061.db2.gz FHQYCPGXTQGPMU-GMAHTHKFSA-N 1 1 467.610 4.921 1 0 JJAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 ZINC000013558931 562974601 /nfs/dbraw/zinc/97/46/01/562974601.db2.gz DZMCQQCVAUJLQQ-FQEVSTJZSA-N 1 1 492.538 4.654 1 0 JJAFMO CCC[N@@H+](CCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737071 562986026 /nfs/dbraw/zinc/98/60/26/562986026.db2.gz YFUDIXINEZOKEM-OAQYLSRUSA-N 1 1 456.627 4.590 1 0 JJAFMO O=C1C[NH2+][C@@H](Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013740635 562986815 /nfs/dbraw/zinc/98/68/15/562986815.db2.gz XHBXPLNFUMURDR-KRWDZBQOSA-N 1 1 455.402 4.749 1 0 JJAFMO CCC[N@H+]1CCC[C@@]12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2 ZINC000013759911 562989401 /nfs/dbraw/zinc/98/94/01/562989401.db2.gz CVBMSXGNWVNTDT-MUUNZHRXSA-N 1 1 468.638 4.735 1 0 JJAFMO CCOc1c(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)cc(Br)c2ccccc21 ZINC000013761261 562989843 /nfs/dbraw/zinc/98/98/43/562989843.db2.gz NIWKHEZQCOEGDD-UHFFFAOYSA-N 1 1 482.422 4.553 1 0 JJAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1 ZINC000013779664 562991580 /nfs/dbraw/zinc/99/15/80/562991580.db2.gz CBLUNKVNKSMVMO-UHFFFAOYSA-N 1 1 455.602 4.999 1 0 JJAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cccc(Cl)c5sc4c3=O)C[C@@H]21 ZINC000013807889 562995452 /nfs/dbraw/zinc/99/54/52/562995452.db2.gz XOXWMHZYJHDHHV-KBXCAEBGSA-N 1 1 482.005 4.641 1 0 JJAFMO CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CC[NH+](Cc1c[nH]c(-c3ccccc3)n1)CC2 ZINC000013919295 563004757 /nfs/dbraw/zinc/00/47/57/563004757.db2.gz ODQZDIKXBXEYOO-RUZDIDTESA-N 1 1 491.680 4.509 1 0 JJAFMO CN(C)CC[N@H+](C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000021289298 563016641 /nfs/dbraw/zinc/01/66/41/563016641.db2.gz ZGDBKHJMLZCBJH-UHFFFAOYSA-N 1 1 453.388 4.611 1 0 JJAFMO CN(C)CC[N@@H+](C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000021289298 563016643 /nfs/dbraw/zinc/01/66/43/563016643.db2.gz ZGDBKHJMLZCBJH-UHFFFAOYSA-N 1 1 453.388 4.611 1 0 JJAFMO O[C@@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927610 563017813 /nfs/dbraw/zinc/01/78/13/563017813.db2.gz BHHJTFXBOFBIOD-MHZLTWQESA-N 1 1 484.562 4.951 1 0 JJAFMO COc1ccc2c(c1)CC[C@H](C[NH+]1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022927634 563017924 /nfs/dbraw/zinc/01/79/24/563017924.db2.gz SZHPVHIWUUOQFZ-HHHXNRCGSA-N 1 1 484.640 4.864 1 0 JJAFMO COc1ccc(C[N@H+]2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC ZINC000023338295 563020104 /nfs/dbraw/zinc/02/01/04/563020104.db2.gz RZJRFUOSHPUIEX-LJQANCHMSA-N 1 1 451.542 4.997 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2ncnc(OC)c2C1 ZINC000026658083 563032643 /nfs/dbraw/zinc/03/26/43/563032643.db2.gz DAQRADKKYACIIM-RUZDIDTESA-N 1 1 472.633 4.932 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670212 563033233 /nfs/dbraw/zinc/03/32/33/563033233.db2.gz ZUXJOYPLVRUXPM-AHWVRZQESA-N 1 1 485.047 4.819 1 0 JJAFMO Cc1sc2ccc(Cl)cc2c1S(=O)(=O)[N-]c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026716997 563033703 /nfs/dbraw/zinc/03/37/03/563033703.db2.gz HLVPVEOVTOGVAE-UHFFFAOYSA-N 1 1 473.023 4.622 1 0 JJAFMO COc1ccc(C[N@@H+](CCc2ccc(NS(C)(=O)=O)cc2)Cc2ccc(Cl)cc2)cc1 ZINC000026741630 563034646 /nfs/dbraw/zinc/03/46/46/563034646.db2.gz MBOKRWCXZWTTDZ-UHFFFAOYSA-N 1 1 459.011 4.965 1 0 JJAFMO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Br)CC3)cc2N1 ZINC000027731589 563050666 /nfs/dbraw/zinc/05/06/66/563050666.db2.gz XPAAWNROLDHCCS-UHFFFAOYSA-N 1 1 492.845 4.968 1 0 JJAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734997 563050877 /nfs/dbraw/zinc/05/08/77/563050877.db2.gz GFAFVTUFNWNKLJ-XZOQPEGZSA-N 1 1 477.026 4.802 1 0 JJAFMO COc1ccc2c(c1OCc1ccsc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000028465863 563064990 /nfs/dbraw/zinc/06/49/90/563064990.db2.gz KNABPAQZAWHRSD-YADHBBJMSA-N 1 1 495.553 4.514 1 0 JJAFMO COc1ccc2c(c1OCc1ccsc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000028465863 563064992 /nfs/dbraw/zinc/06/49/92/563064992.db2.gz KNABPAQZAWHRSD-YADHBBJMSA-N 1 1 495.553 4.514 1 0 JJAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524690 563067218 /nfs/dbraw/zinc/06/72/18/563067218.db2.gz WDHCYJJLJDGDGA-GASCZTMLSA-N 1 1 481.490 4.943 1 0 JJAFMO CC(=O)N1CC[C@@H](C)c2cc(F)cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)c21 ZINC000028528904 563068346 /nfs/dbraw/zinc/06/83/46/563068346.db2.gz BETWUWMSXSUSED-QGZVFWFLSA-N 1 1 452.599 4.660 1 0 JJAFMO CN1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2cccc(F)c2)CC1 ZINC000028646189 563073317 /nfs/dbraw/zinc/07/33/17/563073317.db2.gz ZKAVTUCXDDRHAE-WJOKGBTCSA-N 1 1 488.695 4.908 1 0 JJAFMO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@@H](C)c4cccc(F)c4)CC3)ncn2)s1 ZINC000028702011 563074536 /nfs/dbraw/zinc/07/45/36/563074536.db2.gz CBSJIXIPUARMRT-INIZCTEOSA-N 1 1 492.580 4.859 1 0 JJAFMO COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CC[N@H+](C)CC2 ZINC000028704268 563075171 /nfs/dbraw/zinc/07/51/71/563075171.db2.gz ZVIRWXRCUVYDPI-UHFFFAOYSA-N 1 1 456.995 4.847 1 0 JJAFMO COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CC[N@@H+](C)CC2 ZINC000028704268 563075172 /nfs/dbraw/zinc/07/51/72/563075172.db2.gz ZVIRWXRCUVYDPI-UHFFFAOYSA-N 1 1 456.995 4.847 1 0 JJAFMO COc1ccc2c(c1)CC[C@@H]([N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)C)C2 ZINC000028766635 563078815 /nfs/dbraw/zinc/07/88/15/563078815.db2.gz NGRCDEUNBLWRGC-HSZRJFAPSA-N 1 1 455.595 4.917 1 0 JJAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ccc(Cl)cc4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950411 563087022 /nfs/dbraw/zinc/08/70/22/563087022.db2.gz HDLKZPVVWCGZOT-TZBSWOFLSA-N 1 1 451.010 4.700 1 0 JJAFMO COc1ccc(C[N@H+]2CCC[C@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960537 563088834 /nfs/dbraw/zinc/08/88/34/563088834.db2.gz CRVCITSXFARUFK-FQEVSTJZSA-N 1 1 470.573 4.628 1 0 JJAFMO CC[NH2+]CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000028965593 563089291 /nfs/dbraw/zinc/08/92/91/563089291.db2.gz PFVJXIYKKZFRKA-UHFFFAOYSA-N 1 1 464.601 4.925 1 0 JJAFMO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCc4n[nH]c(C)n4)cc3)nc2n1 ZINC000028980035 563090551 /nfs/dbraw/zinc/09/05/51/563090551.db2.gz AYDUKKLNEOXCBX-UHFFFAOYSA-N 1 1 467.602 4.840 1 0 JJAFMO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCc4nnc(C)[nH]4)cc3)nc2n1 ZINC000028980035 563090552 /nfs/dbraw/zinc/09/05/52/563090552.db2.gz AYDUKKLNEOXCBX-UHFFFAOYSA-N 1 1 467.602 4.840 1 0 JJAFMO CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000029043844 563092081 /nfs/dbraw/zinc/09/20/81/563092081.db2.gz QJEQMNOHVFVNGZ-URXFXBBRSA-N 1 1 476.448 4.537 1 0 JJAFMO COc1ccc(C(=O)Nc2ccc(CC[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC ZINC000029064350 563094149 /nfs/dbraw/zinc/09/41/49/563094149.db2.gz DFMNNXQUFBLCJT-UHFFFAOYSA-N 1 1 476.573 4.574 1 0 JJAFMO CC(C)[N@H+]1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1 ZINC000029126328 563095152 /nfs/dbraw/zinc/09/51/52/563095152.db2.gz UBJVAOYGNJJZDF-UHFFFAOYSA-N 1 1 460.413 4.502 1 0 JJAFMO CCCCc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000029572063 563107842 /nfs/dbraw/zinc/10/78/42/563107842.db2.gz CESSAXORICIMJB-QVDUQQMDSA-N 1 1 476.661 4.961 1 0 JJAFMO c1ccc(CNCc2ccc(CN(CC[NH2+]Cc3ccccn3)[C@@H]3CCCc4cccnc43)cc2)nc1 ZINC000034016610 563111781 /nfs/dbraw/zinc/11/17/81/563111781.db2.gz DTLFISKHFHZEGV-SSEXGKCCSA-N 1 1 492.671 4.831 1 0 JJAFMO CC(C)c1ccccc1OC[C@H](O)C[N@@H+](C[C@H](O)COc1cccc2ccccc21)C(C)C ZINC000034857949 563116980 /nfs/dbraw/zinc/11/69/80/563116980.db2.gz MMRZDJRHCVDJCD-RPWUZVMVSA-N 1 1 451.607 4.853 3 0 JJAFMO COc1cc(OC)c([C@H](CC[N@H+]2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000034961444 563117786 /nfs/dbraw/zinc/11/77/86/563117786.db2.gz VIPRTRNGEWTKTJ-PKOBYXMFSA-N 1 1 465.546 4.793 3 0 JJAFMO Cc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CC[NH+](C)CC3)c3ccccc32)c1 ZINC000036089343 563122035 /nfs/dbraw/zinc/12/20/35/563122035.db2.gz HPOUQSRZENVPHH-UHFFFAOYSA-N 1 1 459.981 4.771 1 0 JJAFMO CN(C)C(=O)C[N@H+](C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 ZINC000036126705 563122509 /nfs/dbraw/zinc/12/25/09/563122509.db2.gz JWTBNTCDSNQIDW-NDEPHWFRSA-N 1 1 487.619 4.642 1 0 JJAFMO CN(C)C(=O)C[N@@H+](C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 ZINC000036126705 563122510 /nfs/dbraw/zinc/12/25/10/563122510.db2.gz JWTBNTCDSNQIDW-NDEPHWFRSA-N 1 1 487.619 4.642 1 0 JJAFMO Cc1cc2c(cccc2OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000038941560 563135800 /nfs/dbraw/zinc/13/58/00/563135800.db2.gz XGYCZQLTMCLJJN-RUZDIDTESA-N 1 1 455.602 4.623 1 0 JJAFMO CCC[N@@H+](CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040379927 563137408 /nfs/dbraw/zinc/13/74/08/563137408.db2.gz YDLWLYDTYNHXBM-VWLOTQADSA-N 1 1 475.706 4.784 1 0 in-vivo JJAFMO C[N@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141158 /nfs/dbraw/zinc/14/11/58/563141158.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 1 1 482.839 4.734 1 0 JJAFMO CN(C)CC[NH2+][C@H](C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040812741 563148769 /nfs/dbraw/zinc/14/87/69/563148769.db2.gz UTTGGWFCMVIIPR-IBGZPJMESA-N 1 1 461.450 4.575 1 0 JJAFMO O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040880213 563152843 /nfs/dbraw/zinc/15/28/43/563152843.db2.gz AWINNCKSWGRNDJ-UHFFFAOYSA-N 1 1 459.358 4.504 1 0 JJAFMO CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCC[N@@H+](C)CC1 ZINC000040936265 563157942 /nfs/dbraw/zinc/15/79/42/563157942.db2.gz MNIKDNDTLYKAEP-UHFFFAOYSA-N 1 1 488.419 4.925 1 0 JJAFMO CN(C)C(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040937443 563158309 /nfs/dbraw/zinc/15/83/09/563158309.db2.gz HSYWSOJIUADOFJ-FQEVSTJZSA-N 1 1 467.560 4.939 1 0 JJAFMO COc1cccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000042891166 563163552 /nfs/dbraw/zinc/16/35/52/563163552.db2.gz IHIKZZHKYNNQTE-KAYWLYCHSA-N 1 1 486.612 4.658 1 0 JJAFMO COc1cccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000042891166 563163554 /nfs/dbraw/zinc/16/35/54/563163554.db2.gz IHIKZZHKYNNQTE-KAYWLYCHSA-N 1 1 486.612 4.658 1 0 JJAFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)N(C)C2CCCCC2)cc1OC ZINC000042891193 563163587 /nfs/dbraw/zinc/16/35/87/563163587.db2.gz BADLGKGMDLCRRC-DEOSSOPVSA-N 1 1 496.648 4.654 1 0 JJAFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)N(C)C2CCCCC2)cc1OC ZINC000042891193 563163588 /nfs/dbraw/zinc/16/35/88/563163588.db2.gz BADLGKGMDLCRRC-DEOSSOPVSA-N 1 1 496.648 4.654 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000045186820 563174242 /nfs/dbraw/zinc/17/42/42/563174242.db2.gz ALZCNPBHOPGABH-FQEVSTJZSA-N 1 1 453.590 4.719 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045191205 563175837 /nfs/dbraw/zinc/17/58/37/563175837.db2.gz BOGRAOHADMPHOY-GOSISDBHSA-N 1 1 459.619 4.780 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 ZINC000045194678 563177142 /nfs/dbraw/zinc/17/71/42/563177142.db2.gz NLIAYKZBCGQCBO-LJQANCHMSA-N 1 1 471.580 4.858 1 0 JJAFMO CCCCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000045195477 563177505 /nfs/dbraw/zinc/17/75/05/563177505.db2.gz QSGLRAJSZHCDFP-NRFANRHFSA-N 1 1 497.583 4.891 1 0 JJAFMO O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)c1ccc(C[NH+]2CCCC2)cc1 ZINC000045211016 563179532 /nfs/dbraw/zinc/17/95/32/563179532.db2.gz CSDHJZWWFSQSFE-UHFFFAOYSA-N 1 1 466.339 4.829 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 ZINC000045302620 563186533 /nfs/dbraw/zinc/18/65/33/563186533.db2.gz UPQMAQACGREOSR-FQEVSTJZSA-N 1 1 453.590 4.719 1 0 JJAFMO Cc1nnc2c(NC(=O)NC3CCCC3)cc3ccc(-c4cccc(CN5CC[NH+](C)CC5)c4)cc3n12 ZINC000045302622 563186554 /nfs/dbraw/zinc/18/65/54/563186554.db2.gz AUFDQEMWMDAHPT-UHFFFAOYSA-N 1 1 497.647 4.669 1 0 JJAFMO C[C@@H]1CCCC[N@H+]1CCCNc1ncc(C(=O)NCCc2ccccc2)c(Nc2ccccc2)n1 ZINC000045302810 563186639 /nfs/dbraw/zinc/18/66/39/563186639.db2.gz SFDDTLNLIWESMC-JOCHJYFZSA-N 1 1 472.637 4.869 1 0 JJAFMO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@@H+](Cc3ccc(F)cc3Cl)C2)no1 ZINC000045321787 563188278 /nfs/dbraw/zinc/18/82/78/563188278.db2.gz DMGPOSNKCIDPJT-FQEVSTJZSA-N 1 1 454.933 4.665 1 0 JJAFMO COc1ccc(CN2CCC[N@@H+](C)CC2)cc1OCC[C@@H]1CCCCN1C(=O)/C=C/c1cccs1 ZINC000045336170 563190220 /nfs/dbraw/zinc/19/02/20/563190220.db2.gz KJXOULSDKGZLQA-YKATVRGKSA-N 1 1 497.705 4.758 1 0 JJAFMO O[C@H](CNCC[NH2+]Cc1ccccc1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045372400 563193848 /nfs/dbraw/zinc/19/38/48/563193848.db2.gz PDXDKZUJFFIYQL-GOSISDBHSA-N 1 1 457.418 4.685 1 0 JJAFMO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1OC ZINC000045495212 563195577 /nfs/dbraw/zinc/19/55/77/563195577.db2.gz YSJWIJFFLBQVJN-UHFFFAOYSA-N 1 1 468.981 4.555 1 0 JJAFMO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1OC ZINC000045495212 563195578 /nfs/dbraw/zinc/19/55/78/563195578.db2.gz YSJWIJFFLBQVJN-UHFFFAOYSA-N 1 1 468.981 4.555 1 0 JJAFMO C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn32)c(F)c1 ZINC000049111584 563202324 /nfs/dbraw/zinc/20/23/24/563202324.db2.gz BBYIZUORJHYAIY-VXKWHMMOSA-N 1 1 492.558 4.863 1 0 JJAFMO CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000058491866 563206626 /nfs/dbraw/zinc/20/66/26/563206626.db2.gz QJEQMNOHVFVNGZ-XUZZJYLKSA-N 1 1 476.448 4.537 1 0 JJAFMO COC(=O)N1CCC([C@@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000059068174 563208745 /nfs/dbraw/zinc/20/87/45/563208745.db2.gz WLWPJGTZCVDLGP-VWNXMTODSA-N 1 1 455.562 4.965 1 0 JJAFMO O=c1[nH]c(SCCC[NH+]2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c21)CCCC3 ZINC000059855986 563209358 /nfs/dbraw/zinc/20/93/58/563209358.db2.gz LLZLRXCVMYYKBH-UHFFFAOYSA-N 1 1 491.686 4.716 1 0 JJAFMO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccs3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000061921173 563210945 /nfs/dbraw/zinc/21/09/45/563210945.db2.gz YYOCUBIPJWDVLZ-SQJMNOBHSA-N 1 1 492.666 4.772 3 0 JJAFMO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccs3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000061921173 563210946 /nfs/dbraw/zinc/21/09/46/563210946.db2.gz YYOCUBIPJWDVLZ-SQJMNOBHSA-N 1 1 492.666 4.772 3 0 JJAFMO O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc3ccccc3c1SC2 ZINC000001654580 562922594 /nfs/dbraw/zinc/92/25/94/562922594.db2.gz IFJGFQAURHHDFU-UHFFFAOYSA-N 1 1 492.048 4.659 1 0 JJAFMO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CCC2)[C@H]1O5 ZINC000003991151 562931635 /nfs/dbraw/zinc/93/16/35/562931635.db2.gz RZYIZTFGVJVPEF-ZBBWKFRYSA-N 1 1 473.613 4.573 1 0 JJAFMO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011978243 562958149 /nfs/dbraw/zinc/95/81/49/562958149.db2.gz ROBHGJBJDSPSKB-MHZLTWQESA-N 1 1 481.600 4.628 1 0 JJAFMO O=C(NCCCC[NH+]1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1 ZINC000013525839 562971415 /nfs/dbraw/zinc/97/14/15/562971415.db2.gz BJILZOKLMRTDFN-UHFFFAOYSA-N 1 1 457.405 4.874 1 0 JJAFMO CCOc1ccc(Cl)c(Nc2ncnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c1 ZINC000013559412 562974867 /nfs/dbraw/zinc/97/48/67/562974867.db2.gz QYQYCBJEXVNUAO-UHFFFAOYSA-N 1 1 472.973 4.535 1 0 JJAFMO Cc1[nH+]ccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000013611509 562979421 /nfs/dbraw/zinc/97/94/21/562979421.db2.gz NSBCPJHADHWACD-UHFFFAOYSA-N 1 1 485.401 4.500 1 0 JJAFMO COc1cc(NC(=O)C2CCCCC2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013756905 562988775 /nfs/dbraw/zinc/98/87/75/562988775.db2.gz WBQWTTNQBIPRBR-FQEVSTJZSA-N 1 1 470.013 4.872 1 0 JJAFMO COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013756907 562988789 /nfs/dbraw/zinc/98/87/89/562988789.db2.gz ZLDLWKBRAOVFDO-FQEVSTJZSA-N 1 1 463.965 4.605 1 0 JJAFMO CCOCC[N@@H+](C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013781674 562992233 /nfs/dbraw/zinc/99/22/33/562992233.db2.gz YTQSLBWDJWCDNE-HSZRJFAPSA-N 1 1 450.689 4.920 1 0 JJAFMO O=C(CCC[NH+]1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820533 562997544 /nfs/dbraw/zinc/99/75/44/562997544.db2.gz LUVYIFHCURAHPR-MUUNZHRXSA-N 1 1 485.653 4.736 1 0 JJAFMO CC(=O)Nc1ccc(SC[C@@H](Cc2ccccc2)N2CC[N@H+](CC(C)C)CCC2=O)cc1 ZINC000013830018 562999190 /nfs/dbraw/zinc/99/91/90/562999190.db2.gz NWXICEPWODUDLY-XMMPIXPASA-N 1 1 453.652 4.539 1 0 JJAFMO O[C@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022032712 563016758 /nfs/dbraw/zinc/01/67/58/563016758.db2.gz FRNMVZXBCHKPGE-HHHXNRCGSA-N 1 1 466.572 4.812 1 0 JJAFMO CS(=O)(=O)c1ccc(CN2CCC[N@@H+](CCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022451505 563017061 /nfs/dbraw/zinc/01/70/61/563017061.db2.gz HCFDUPSAZMNUPP-UHFFFAOYSA-N 1 1 462.659 4.820 1 0 JJAFMO OCCN1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926967 563017743 /nfs/dbraw/zinc/01/77/43/563017743.db2.gz MIEXKAHSIFKIOA-NRFANRHFSA-N 1 1 476.461 4.592 1 0 JJAFMO OCC[NH+]1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926967 563017744 /nfs/dbraw/zinc/01/77/44/563017744.db2.gz MIEXKAHSIFKIOA-NRFANRHFSA-N 1 1 476.461 4.592 1 0 JJAFMO CC(C)Oc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(N)=[NH2+])cc2OC(C)C)o1 ZINC000026173853 563023400 /nfs/dbraw/zinc/02/34/00/563023400.db2.gz VXMXHVCUCCVBJO-UHFFFAOYSA-N 1 1 450.543 4.799 1 0 JJAFMO Cc1ccsc1[C@H](c1c(C)noc1C)[NH+]1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000026506514 563029431 /nfs/dbraw/zinc/02/94/31/563029431.db2.gz FWKSKOOTTWTYRF-QHCPKHFHSA-N 1 1 485.617 4.702 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(NC)ncc2C1 ZINC000026645096 563031773 /nfs/dbraw/zinc/03/17/73/563031773.db2.gz JQQWLXXUXOPSDP-AREMUKBSSA-N 1 1 471.649 4.965 1 0 JJAFMO Cc1ccc([C@H]2C[C@H]([NH+]3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669083 563033217 /nfs/dbraw/zinc/03/32/17/563033217.db2.gz JRIOFYBJCTZIOW-VPUSJEBWSA-N 1 1 481.084 4.989 1 0 JJAFMO Cc1ccc(CCC(=O)NCCCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027650678 563048591 /nfs/dbraw/zinc/04/85/91/563048591.db2.gz YVVZZNPVXZFRNW-UHFFFAOYSA-N 1 1 470.661 4.626 1 0 JJAFMO C/C(=C\C(=O)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccnc1 ZINC000027656042 563049106 /nfs/dbraw/zinc/04/91/06/563049106.db2.gz YJWMVWJVYKUKGL-WJTDDFOZSA-N 1 1 468.645 4.789 1 0 JJAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027735002 563050869 /nfs/dbraw/zinc/05/08/69/563050869.db2.gz GFAFVTUFNWNKLJ-DHIUTWEWSA-N 1 1 477.026 4.802 1 0 JJAFMO Brc1cccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)c1 ZINC000028099446 563055979 /nfs/dbraw/zinc/05/59/79/563055979.db2.gz GMILNIQUGIQVFJ-UYAOXDASSA-N 1 1 476.378 4.758 1 0 JJAFMO CN1CC[NH+](Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000028114721 563056565 /nfs/dbraw/zinc/05/65/65/563056565.db2.gz JUMPCWAQQRLNBV-UHFFFAOYSA-N 1 1 498.414 4.640 1 0 JJAFMO Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3CC[C@@H](O)C3)cc2)cc1 ZINC000028370744 563062298 /nfs/dbraw/zinc/06/22/98/563062298.db2.gz UUUTZMAUKQWQIO-QGUKFAFCSA-N 1 1 465.571 4.510 1 0 JJAFMO C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000028470788 563065418 /nfs/dbraw/zinc/06/54/18/563065418.db2.gz NSUOPMMMYGVQCS-MHZLTWQESA-N 1 1 457.618 4.688 1 0 JJAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524604 563067206 /nfs/dbraw/zinc/06/72/06/563067206.db2.gz FNAMOYCZOLUALI-GASCZTMLSA-N 1 1 480.506 4.977 1 0 JJAFMO CN1CCN([C@H](CN2CC[NH+](CCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646101 563073299 /nfs/dbraw/zinc/07/32/99/563073299.db2.gz BIJCCQFBBNTKIO-SSEXGKCCSA-N 1 1 474.668 4.518 1 0 JJAFMO CN1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646107 563073320 /nfs/dbraw/zinc/07/33/20/563073320.db2.gz WQOPKMNALJBALB-WJOKGBTCSA-N 1 1 488.695 4.908 1 0 JJAFMO C1CN1[P@]1(N2CCCC2)=N[P@@](N2CC2)(N2CCCC2)=NP(N2CCCC2)(N2CCCC2)=[NH+]1 ZINC000028762387 563078312 /nfs/dbraw/zinc/07/83/12/563078312.db2.gz ZIKSBLMRSHFIMU-MEKGRNQZSA-N 1 1 499.525 4.853 1 0 JJAFMO COc1ccc2c(c1)CC[C@H]([N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)C)C2 ZINC000028766633 563078754 /nfs/dbraw/zinc/07/87/54/563078754.db2.gz NGRCDEUNBLWRGC-QHCPKHFHSA-N 1 1 455.595 4.917 1 0 JJAFMO CCCc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)[N@H+]3C/C=C/I)cc1 ZINC000028768123 563078863 /nfs/dbraw/zinc/07/88/63/563078863.db2.gz LRZIIDDMLMCOJY-ROFMWPMVSA-N 1 1 453.364 4.697 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C ZINC000029127526 563095782 /nfs/dbraw/zinc/09/57/82/563095782.db2.gz ABWRXTVIPWIMTE-UHFFFAOYSA-N 1 1 492.527 4.522 1 0 JJAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+]2CC(c3ccccc3)(c3ccccc3)C[C@@H]2C1 ZINC000029462372 563103863 /nfs/dbraw/zinc/10/38/63/563103863.db2.gz FKDOUOQXDBGJMU-YADHBBJMSA-N 1 1 476.020 4.884 1 0 JJAFMO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[N@@H+](C)[C@@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000034356803 563113233 /nfs/dbraw/zinc/11/32/33/563113233.db2.gz GDPUKPSOVRKLCI-HDICACEKSA-N 1 1 461.541 4.847 1 0 JJAFMO c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c32)cc1 ZINC000034608351 563114059 /nfs/dbraw/zinc/11/40/59/563114059.db2.gz JHNSTBKMCKEIOG-DEOSSOPVSA-N 1 1 499.615 4.594 1 0 JJAFMO O=c1[nH]c2ccc(Cl)c(Cl)c2c(N[C@@H]2C[NH+]3CCC2CC3)c1-c1nc2ccccc2[nH]1 ZINC000034804003 563116281 /nfs/dbraw/zinc/11/62/81/563116281.db2.gz HGIMWJDEACPWKP-QGZVFWFLSA-N 1 1 454.361 4.884 1 0 JJAFMO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+]1CC(Oc2cc(O)cc(F)c2)C1 ZINC000034984675 563117757 /nfs/dbraw/zinc/11/77/57/563117757.db2.gz QEFYNFCZEAWDPT-UHFFFAOYSA-N 1 1 462.565 4.625 1 0 JJAFMO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)[N@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000038281247 563133763 /nfs/dbraw/zinc/13/37/63/563133763.db2.gz AOHGDIAKNFOWEK-CLJLJLNGSA-N 1 1 456.586 4.649 1 0 JJAFMO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)[N@@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000038281247 563133764 /nfs/dbraw/zinc/13/37/64/563133764.db2.gz AOHGDIAKNFOWEK-CLJLJLNGSA-N 1 1 456.586 4.649 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(Cl)c(Cl)c3)C2)n1C ZINC000038360690 563134033 /nfs/dbraw/zinc/13/40/33/563134033.db2.gz OTIQETSFLFLTJQ-YCRPNKLZSA-N 1 1 464.422 4.841 1 0 JJAFMO CN1CCN2c3c(cc(Br)cc31)[C@@H]1C[N@@H+](CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 ZINC000038461338 563134662 /nfs/dbraw/zinc/13/46/62/563134662.db2.gz ZESQNJZGANZOAY-SFTDATJTSA-N 1 1 472.402 4.679 1 0 JJAFMO CN1CCN2c3c(cc(Br)cc31)[C@@H]1C[N@H+](CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 ZINC000038461338 563134663 /nfs/dbraw/zinc/13/46/63/563134663.db2.gz ZESQNJZGANZOAY-SFTDATJTSA-N 1 1 472.402 4.679 1 0 JJAFMO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CCC1)[C@H]2O5 ZINC000040566829 563145867 /nfs/dbraw/zinc/14/58/67/563145867.db2.gz UTRWFPRZGOQTFX-GVOMISRNSA-N 1 1 479.661 4.558 1 0 JJAFMO CC1(C)CCn2c3c(cccc31)c1c2[C@@H]2Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]42[C@@]3(O)C1 ZINC000040845313 563149202 /nfs/dbraw/zinc/14/92/02/563149202.db2.gz YXBCUIGNBPETEM-NZQKUGFNSA-N 1 1 482.624 4.727 1 0 JJAFMO Cc1[nH+]ccn1CCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000040915810 563155590 /nfs/dbraw/zinc/15/55/90/563155590.db2.gz GGXFCCYZSDQJMY-UHFFFAOYSA-N 1 1 488.053 4.881 1 0 JJAFMO CCn1c2c(cccc2C)c2c1[C@@H]1Oc3c4c(ccc3OC)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000040918610 563156414 /nfs/dbraw/zinc/15/64/14/563156414.db2.gz RKOLBCBUMFTVRH-UJLGHMMASA-N 1 1 470.613 4.677 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3cccc(F)c31)C1CCC1)CO2 ZINC000040939239 563158688 /nfs/dbraw/zinc/15/86/88/563158688.db2.gz PYLFJHQGWYOKKB-IBGZPJMESA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3cccc(F)c31)C1CCC1)CO2 ZINC000040939237 563158694 /nfs/dbraw/zinc/15/86/94/563158694.db2.gz PYLFJHQGWYOKKB-LJQANCHMSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH2+]CCNC(=O)c5ccnn5C)cc4)s3)[nH]c21 ZINC000045191124 563175824 /nfs/dbraw/zinc/17/58/24/563175824.db2.gz SYPOMDBYHRVEEL-UHFFFAOYSA-N 1 1 470.602 4.520 1 0 JJAFMO O=S(=O)([N-]c1ccc(CC[N@H+]2CCCC[C@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177193 /nfs/dbraw/zinc/17/71/93/563177193.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 1 1 492.689 4.919 1 0 JJAFMO CCCCC[N@H+]1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045196432 563177974 /nfs/dbraw/zinc/17/79/74/563177974.db2.gz FTOPEIFYVHWIBB-FQEVSTJZSA-N 1 1 483.556 4.501 1 0 JJAFMO O=C(N[C@H]1CC[N@H+](CCCOc2ccnc3cc(Cl)ccc32)C1)c1ccc(Br)cc1 ZINC000045201404 563178215 /nfs/dbraw/zinc/17/82/15/563178215.db2.gz FOUWBHMWZLDCIS-IBGZPJMESA-N 1 1 488.813 4.924 1 0 JJAFMO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 ZINC000045201708 563178359 /nfs/dbraw/zinc/17/83/59/563178359.db2.gz PPLKFSZLXIYFIY-NRFANRHFSA-N 1 1 451.368 4.592 1 0 JJAFMO COc1cc2c(c(Cl)c1OC)CC[N@@H+](Cc1ccccc1)C[C@@H]2c1ccc(C(N)=O)cc1 ZINC000045201866 563178493 /nfs/dbraw/zinc/17/84/93/563178493.db2.gz JHDVCMYGSCXOEB-JOCHJYFZSA-N 1 1 450.966 4.646 1 0 JJAFMO O=C(Nc1ccc(F)c(F)c1)c1ccc(C[N@@H+]2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045227263 563180014 /nfs/dbraw/zinc/18/00/14/563180014.db2.gz WHPSMPMCMXLTHF-UHFFFAOYSA-N 1 1 451.517 4.631 1 0 JJAFMO O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCC[N@@H+](Cc3cccc(O)c3)CC2)cc1 ZINC000045227263 563180015 /nfs/dbraw/zinc/18/00/15/563180015.db2.gz WHPSMPMCMXLTHF-UHFFFAOYSA-N 1 1 451.517 4.631 1 0 JJAFMO O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCC[N@H+](Cc3cccc(O)c3)CC2)cc1 ZINC000045227263 563180016 /nfs/dbraw/zinc/18/00/16/563180016.db2.gz WHPSMPMCMXLTHF-UHFFFAOYSA-N 1 1 451.517 4.631 1 0 JJAFMO CCCCC[N@H+]1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 ZINC000045230406 563181189 /nfs/dbraw/zinc/18/11/89/563181189.db2.gz OCFKMJPRNQJUMM-HXUWFJFHSA-N 1 1 483.556 4.501 1 0 JJAFMO COc1ccc(CNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3[nH+]2)cc1OC ZINC000045302275 563186306 /nfs/dbraw/zinc/18/63/06/563186306.db2.gz UJVMEDLTJYDACF-UHFFFAOYSA-N 1 1 460.534 4.888 1 0 JJAFMO Nc1ncc(-c2cccc(CC[NH+]3CCOCC3)c2)cc1-c1nc2ccc(Br)cc2[nH]1 ZINC000045334427 563189438 /nfs/dbraw/zinc/18/94/38/563189438.db2.gz XDXSYZMTHFHBTG-UHFFFAOYSA-N 1 1 478.394 4.511 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045335240 563189847 /nfs/dbraw/zinc/18/98/47/563189847.db2.gz KABBPVHORINYIP-SFHVURJKSA-N 1 1 459.619 4.780 1 0 JJAFMO O=S(=O)(c1ccc2ccccc2c1)N(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)CC1CC1 ZINC000045368533 563193410 /nfs/dbraw/zinc/19/34/10/563193410.db2.gz VVTDHDJLGYYTGA-UHFFFAOYSA-N 1 1 481.637 4.592 1 0 JJAFMO CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C[NH+]2CCCC2)cc1 ZINC000045385552 563194395 /nfs/dbraw/zinc/19/43/95/563194395.db2.gz LZHSKPVMSXCTTB-UHFFFAOYSA-N 1 1 462.575 4.807 1 0 JJAFMO CCc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1NC1CC[NH+](C)CC1 ZINC000058603324 563208431 /nfs/dbraw/zinc/20/84/31/563208431.db2.gz SUCCAYIHBXPNBV-UHFFFAOYSA-N 1 1 472.438 4.871 1 0 JJAFMO CCc1[nH+]c2ccc(C(=O)Nc3ccc(C(=O)N(C)C)cc3)cn2c1N(C)CCCc1ccccc1 ZINC000061908351 563210762 /nfs/dbraw/zinc/21/07/62/563210762.db2.gz XCWKCHMJGUZOAP-UHFFFAOYSA-N 1 1 483.616 4.920 3 0 JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CCCC(C)C)[N@@H+]4C3)[C@H]2[C@@H]1C ZINC000085532582 560072567 /nfs/dbraw/zinc/07/25/67/560072567.db2.gz JZOBMNIMOVGNLH-QJWBYAAZSA-N 1 1 469.622 4.822 1 0 biogenic,in-vitro JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)[N@@H+]34 ZINC000085532575 560072637 /nfs/dbraw/zinc/07/26/37/560072637.db2.gz WQJCBMGLZHBHRQ-OVLWOZGGSA-N 1 1 457.611 4.798 1 0 biogenic,in-vitro JJAFMO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)O2 ZINC000001488188 562920279 /nfs/dbraw/zinc/92/02/79/562920279.db2.gz KMNLASVDSCDDGU-KBMSDVMXSA-N 1 1 496.629 4.736 1 0 JJAFMO O=C(Nc1ccc2cc(C(=O)N[C@H]3C[NH+]4CCC3CC4)sc2c1)Nc1c(F)cccc1F ZINC000003938423 562930222 /nfs/dbraw/zinc/93/02/22/562930222.db2.gz UOKZDYDZJJPEDZ-SFHVURJKSA-N 1 1 456.518 4.648 1 0 JJAFMO CC(C)(CCCCOCCc1ccc(O)cc1)C[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000013524226 562971281 /nfs/dbraw/zinc/97/12/81/562971281.db2.gz AKZUEPTUVPGFKM-UHFFFAOYSA-N 1 1 458.624 4.589 1 0 JJAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1c2ccoc2ccc1Cl ZINC000013559414 562974837 /nfs/dbraw/zinc/97/48/37/562974837.db2.gz DYYRSMHBLLWJOD-UHFFFAOYSA-N 1 1 468.941 4.883 1 0 JJAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN(C(=O)C(C)C)C(C)C)n2C)CC1 ZINC000013743837 562987746 /nfs/dbraw/zinc/98/77/46/562987746.db2.gz GEUOQLMWWHJSIO-UHFFFAOYSA-N 1 1 454.659 4.528 1 0 JJAFMO CC[C@H](C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000013782402 562992503 /nfs/dbraw/zinc/99/25/03/562992503.db2.gz IZLUVSQTZJGTNY-JDTZLHTISA-N 1 1 452.639 4.861 1 0 JJAFMO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2[S@@](=O)C[C@@H]2CCCC[C@H]21 ZINC000013820111 562997362 /nfs/dbraw/zinc/99/73/62/562997362.db2.gz BGTNIJGURDOMQB-FTMSZYNCSA-N 1 1 497.680 4.513 1 0 JJAFMO CC(=O)Nc1ccc(SC[C@@H](CC(C)C)N2CC[N@@H+](CCc3ccccc3)CCC2=O)cc1 ZINC000013829755 562999138 /nfs/dbraw/zinc/99/91/38/562999138.db2.gz GOQZLHYAKYXTHV-RUZDIDTESA-N 1 1 467.679 4.929 1 0 JJAFMO COC[C@@H]1CCC[N@H+]1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863674 563003573 /nfs/dbraw/zinc/00/35/73/563003573.db2.gz RHVQWSMLJGXEQH-BFSLETRISA-N 1 1 496.409 4.741 1 0 JJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)c(F)c4)c3)cc12 ZINC000014961683 563008453 /nfs/dbraw/zinc/00/84/53/563008453.db2.gz MAWDKPLREVVLBP-KRWDZBQOSA-N 1 1 455.331 4.784 1 0 JJAFMO Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836427 563015277 /nfs/dbraw/zinc/01/52/77/563015277.db2.gz PKKSXBJQGKHNMO-SJLPKXTDSA-N 1 1 462.015 4.818 1 0 JJAFMO Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836427 563015278 /nfs/dbraw/zinc/01/52/78/563015278.db2.gz PKKSXBJQGKHNMO-SJLPKXTDSA-N 1 1 462.015 4.818 1 0 JJAFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CC[N@H+](C4CCCCC4)[C@@H](C)C3)cc2)cc1 ZINC000022924590 563017417 /nfs/dbraw/zinc/01/74/17/563017417.db2.gz RSOCHPRSLOSOOO-LEWJYISDSA-N 1 1 456.652 4.928 1 0 JJAFMO C/C(=C\c1ccccc1)C[NH+]1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1 ZINC000022933290 563018638 /nfs/dbraw/zinc/01/86/38/563018638.db2.gz RJLMZCSOGDTDNJ-HXSUMWGRSA-N 1 1 487.644 4.841 1 0 JJAFMO Fc1ccc([C@H]2C[C@H]([NH+]3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940833 563019717 /nfs/dbraw/zinc/01/97/17/563019717.db2.gz ADJUKJVEVGOWPC-VWNXMTODSA-N 1 1 473.061 4.665 1 0 JJAFMO Fc1ccc([C@H]2C[C@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940833 563019718 /nfs/dbraw/zinc/01/97/18/563019718.db2.gz ADJUKJVEVGOWPC-VWNXMTODSA-N 1 1 473.061 4.665 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940812 563019727 /nfs/dbraw/zinc/01/97/27/563019727.db2.gz ZCEXQVGRWXYTLW-AZGAKELHSA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940812 563019728 /nfs/dbraw/zinc/01/97/28/563019728.db2.gz ZCEXQVGRWXYTLW-AZGAKELHSA-N 1 1 485.047 4.819 1 0 JJAFMO COc1cccc2c3c(ccn([C@@H]4C(C)(C)[C@@H]5CC[C@@]4(C)C5)c3=O)n(CC[NH+]3CCOCC3)c21 ZINC000026188945 563024201 /nfs/dbraw/zinc/02/42/01/563024201.db2.gz QYOXVDHZVYJTMY-YPLOMLCWSA-N 1 1 463.622 4.684 1 0 JJAFMO C[N@@H+](Cc1ccccc1)C1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026189465 563024210 /nfs/dbraw/zinc/02/42/10/563024210.db2.gz HDVJEHOQZXAKBI-UHFFFAOYSA-N 1 1 464.564 4.523 1 0 JJAFMO CC(C)[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000027204835 563041648 /nfs/dbraw/zinc/04/16/48/563041648.db2.gz ABFJCQMGZVMGNS-ILBGXUMGSA-N 1 1 476.617 4.724 1 0 JJAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(OC)c2C1 ZINC000027407798 563043414 /nfs/dbraw/zinc/04/34/14/563043414.db2.gz UDXURTDZTFTAEE-HXUWFJFHSA-N 1 1 458.618 4.893 1 0 JJAFMO CC(C)C[C@@H](C[N@H+]1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000027558885 563046649 /nfs/dbraw/zinc/04/66/49/563046649.db2.gz RBEYXXYVZSWZGN-VSPOGIRPSA-N 1 1 452.639 4.861 1 0 JJAFMO O=C(NC[C@H]1CCC[N@H+](C2CCN(Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476291 563065963 /nfs/dbraw/zinc/06/59/63/563065963.db2.gz OPEBJTDOBPZTON-OAQYLSRUSA-N 1 1 477.052 4.995 1 0 JJAFMO COc1ccc2c(c1-c1cc(F)cc(F)c1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000028476408 563065989 /nfs/dbraw/zinc/06/59/89/563065989.db2.gz BYEWHSCNZITTAZ-RPWUZVMVSA-N 1 1 495.478 4.818 1 0 JJAFMO COc1ccc2c(c1-c1cc(F)cc(F)c1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000028476408 563065990 /nfs/dbraw/zinc/06/59/90/563065990.db2.gz BYEWHSCNZITTAZ-RPWUZVMVSA-N 1 1 495.478 4.818 1 0 JJAFMO COc1cccc([C@@H](c2ccc3c(c2)C[NH+](CC(=O)[O-])C3)N2C[C@@H](C)[N@@H+](Cc3ccccc3)C[C@@H]2C)c1 ZINC000028570615 563070767 /nfs/dbraw/zinc/07/07/67/563070767.db2.gz ZZTSAVDIYDMRAA-UDKTZTBJSA-N 1 1 499.655 4.780 1 0 JJAFMO COc1cccc([C@@H](c2ccc3c(c2)C[N@@H+](CC(=O)[O-])C3)N2C[C@@H](C)[NH+](Cc3ccccc3)C[C@@H]2C)c1 ZINC000028570615 563070768 /nfs/dbraw/zinc/07/07/68/563070768.db2.gz ZZTSAVDIYDMRAA-UDKTZTBJSA-N 1 1 499.655 4.780 1 0 JJAFMO COc1cccc([C@@H](c2ccc3c(c2)C[N@H+](CC(=O)[O-])C3)N2C[C@@H](C)[NH+](Cc3ccccc3)C[C@@H]2C)c1 ZINC000028570615 563070769 /nfs/dbraw/zinc/07/07/69/563070769.db2.gz ZZTSAVDIYDMRAA-UDKTZTBJSA-N 1 1 499.655 4.780 1 0 JJAFMO Cc1cccc(NC(=O)Nc2ccc(-c3ccc(C[NH+]4CCOCC4)c4[nH]nc(N)c43)cc2)c1 ZINC000028604309 563071584 /nfs/dbraw/zinc/07/15/84/563071584.db2.gz TWVXVSDWFBDEBO-UHFFFAOYSA-N 1 1 456.550 4.597 1 0 JJAFMO CN1CCN([C@@H](CN2CC[NH+](CCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646099 563073314 /nfs/dbraw/zinc/07/33/14/563073314.db2.gz BIJCCQFBBNTKIO-PMERELPUSA-N 1 1 474.668 4.518 1 0 JJAFMO CN1CCN([C@H](CN2CC[NH+](CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646134 563073341 /nfs/dbraw/zinc/07/33/41/563073341.db2.gz CMZHFIZOBLMUAU-SSEXGKCCSA-N 1 1 474.668 4.518 1 0 JJAFMO Cc1ccc2c(c1)N(c1ccc(NCCc3[nH]cc[nH+]3)cc1)C(=O)N(C)N=C2C1CCOCC1 ZINC000028711954 563076696 /nfs/dbraw/zinc/07/66/96/563076696.db2.gz WUXPXQLYHBWAIO-UHFFFAOYSA-N 1 1 458.566 4.707 1 0 JJAFMO O=S(=O)(c1ccccc1Cl)N1CCC([N@H+]2CCC[C@@](O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125973 563095026 /nfs/dbraw/zinc/09/50/26/563095026.db2.gz LSJKGCBBXDLQIF-QHCPKHFHSA-N 1 1 483.461 4.520 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C ZINC000029126995 563095380 /nfs/dbraw/zinc/09/53/80/563095380.db2.gz KGDPFNITOFAOLP-UHFFFAOYSA-N 1 1 488.564 4.614 1 0 JJAFMO Cc1nc2cc3c(cc2o1)CC[N@H+](CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3 ZINC000029127299 563095617 /nfs/dbraw/zinc/09/56/17/563095617.db2.gz ZTSFFHIKWHSHGP-UHFFFAOYSA-N 1 1 469.561 4.793 1 0 JJAFMO COC(=O)Nc1ccc2c(c1)C[C@@H](C[N@H+]1CC[C@@H](n3c(C)nc4cc(C)ccc43)[C@H](OC)C1)C2 ZINC000029129048 563096595 /nfs/dbraw/zinc/09/65/95/563096595.db2.gz KBHALIJUSMYPCR-AFWDCEBSSA-N 1 1 462.594 4.508 1 0 JJAFMO CC[NH+](CC)CCCNC[C@H](O)COc1ccc([C@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131592 563097240 /nfs/dbraw/zinc/09/72/40/563097240.db2.gz SAJNFOCAPAOFHO-RBJSKKJNSA-N 1 1 482.690 4.998 1 0 JJAFMO CCC1(CC)C[N@H+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000029411130 563103264 /nfs/dbraw/zinc/10/32/64/563103264.db2.gz SKGRTEMWUXRRIA-MXFKJGIDSA-N 1 1 473.698 4.644 1 0 JJAFMO C[N@@H+](C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1 ZINC000029415981 563103677 /nfs/dbraw/zinc/10/36/77/563103677.db2.gz HFERJRPYKOQMRN-JOCHJYFZSA-N 1 1 475.637 4.821 1 0 JJAFMO C[N@@H+](C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1 ZINC000029415978 563103689 /nfs/dbraw/zinc/10/36/89/563103689.db2.gz HFERJRPYKOQMRN-QFIPXVFZSA-N 1 1 475.637 4.821 1 0 JJAFMO COc1cc2c(cc1OC)[C@H](Cc1ccc(C)c(C)c1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000034310056 563112984 /nfs/dbraw/zinc/11/29/84/563112984.db2.gz CICZEQONYJJENP-SANMLTNESA-N 1 1 458.602 4.779 1 0 JJAFMO COc1cc2c(cc1OC)[C@H](Cc1ccc(C)c(C)c1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000034310056 563112985 /nfs/dbraw/zinc/11/29/85/563112985.db2.gz CICZEQONYJJENP-SANMLTNESA-N 1 1 458.602 4.779 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C ZINC000036435761 563130176 /nfs/dbraw/zinc/13/01/76/563130176.db2.gz ZKRWPAYTJMRKLJ-BTYIYWSLSA-N 1 1 481.519 4.692 1 0 JJAFMO C[N@@H+](CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000040575338 563146386 /nfs/dbraw/zinc/14/63/86/563146386.db2.gz GUZKLWUGCGHFHH-SVFBPWRDSA-N 1 1 474.445 4.973 1 0 JJAFMO CCCC[N@@H+](Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916147 563155644 /nfs/dbraw/zinc/15/56/44/563155644.db2.gz PODSFDFGSIIPFC-QFIPXVFZSA-N 1 1 479.369 4.509 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2 ZINC000040937025 563158150 /nfs/dbraw/zinc/15/81/50/563158150.db2.gz GGBVFZYNEIARBB-HXUWFJFHSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH+]c3n2CCCC3)CC1 ZINC000042887441 563163283 /nfs/dbraw/zinc/16/32/83/563163283.db2.gz UKOLGHQLXWRKMK-UHFFFAOYSA-N 1 1 486.037 4.596 1 0 JJAFMO COc1cccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000042891171 563163584 /nfs/dbraw/zinc/16/35/84/563163584.db2.gz IHIKZZHKYNNQTE-SXOMAYOGSA-N 1 1 486.612 4.658 1 0 JJAFMO COc1cccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000042891171 563163585 /nfs/dbraw/zinc/16/35/85/563163585.db2.gz IHIKZZHKYNNQTE-SXOMAYOGSA-N 1 1 486.612 4.658 1 0 JJAFMO C[NH+]1CCN(C2CC(c3c(-c4ncn5ccnc(N)c45)ccc4ccc(-c5ccccc5)nc43)C2)CC1 ZINC000043025432 563165476 /nfs/dbraw/zinc/16/54/76/563165476.db2.gz LHXVJSAPHKTYCV-UHFFFAOYSA-N 1 1 489.627 4.687 1 0 JJAFMO O=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043122228 563167637 /nfs/dbraw/zinc/16/76/37/563167637.db2.gz GSABPLXEDGVPNJ-IJMNMRELSA-N 1 1 485.603 4.778 1 0 JJAFMO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@@H](C)[N@@H+](C)C[C@H]1C ZINC000045193670 563176793 /nfs/dbraw/zinc/17/67/93/563176793.db2.gz PCBUCYJGAZFAEG-QPEXZQMSSA-N 1 1 479.452 4.549 1 0 JJAFMO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCC[N@@H+]1C[C@@H](C)N(C)C[C@H]1C ZINC000045193670 563176794 /nfs/dbraw/zinc/17/67/94/563176794.db2.gz PCBUCYJGAZFAEG-QPEXZQMSSA-N 1 1 479.452 4.549 1 0 JJAFMO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCC[N@H+]1C[C@@H](C)N(C)C[C@H]1C ZINC000045193670 563176795 /nfs/dbraw/zinc/17/67/95/563176795.db2.gz PCBUCYJGAZFAEG-QPEXZQMSSA-N 1 1 479.452 4.549 1 0 JJAFMO CCCCC[N@H+]1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045196435 563177956 /nfs/dbraw/zinc/17/79/56/563177956.db2.gz FTOPEIFYVHWIBB-HXUWFJFHSA-N 1 1 483.556 4.501 1 0 JJAFMO O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)Nc1cc[nH+]c(NCC2CCCCC2)n1 ZINC000045227468 563180048 /nfs/dbraw/zinc/18/00/48/563180048.db2.gz VUBAKEJXBPFOBO-VWLOTQADSA-N 1 1 457.622 4.851 1 0 JJAFMO CCCCC[N@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 ZINC000045228900 563180572 /nfs/dbraw/zinc/18/05/72/563180572.db2.gz SOTLNERHSXRFBK-NRFANRHFSA-N 1 1 497.583 4.891 1 0 JJAFMO O=C(NC[C@H]1CC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)c1cc(-c2ccccc2F)cs1 ZINC000045230011 563181052 /nfs/dbraw/zinc/18/10/52/563181052.db2.gz BLLHGQPNFXMNBM-GOSISDBHSA-N 1 1 452.551 4.577 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 ZINC000045302004 563186017 /nfs/dbraw/zinc/18/60/17/563186017.db2.gz XLBVXUNGTCLZSI-SFHVURJKSA-N 1 1 459.619 4.780 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 ZINC000045302621 563186519 /nfs/dbraw/zinc/18/65/19/563186519.db2.gz UPQMAQACGREOSR-HXUWFJFHSA-N 1 1 453.590 4.719 1 0 JJAFMO CCC[N@@H+](CCOC)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1 ZINC000045315631 563187324 /nfs/dbraw/zinc/18/73/24/563187324.db2.gz ZEZPCEMQMYMPCL-UHFFFAOYSA-N 1 1 452.570 4.668 1 0 JJAFMO O=C(Cc1cccc2ccccc21)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045322025 563188394 /nfs/dbraw/zinc/18/83/94/563188394.db2.gz FBJWTGVIDGNVJI-DEOSSOPVSA-N 1 1 462.597 4.804 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045335242 563189854 /nfs/dbraw/zinc/18/98/54/563189854.db2.gz KABBPVHORINYIP-GOSISDBHSA-N 1 1 459.619 4.780 1 0 JJAFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000045497886 563196125 /nfs/dbraw/zinc/19/61/25/563196125.db2.gz KZVKGPJADMQNID-SXOMAYOGSA-N 1 1 486.612 4.658 1 0 JJAFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000045497886 563196126 /nfs/dbraw/zinc/19/61/26/563196126.db2.gz KZVKGPJADMQNID-SXOMAYOGSA-N 1 1 486.612 4.658 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3C)C2)n1C ZINC000049031857 563197960 /nfs/dbraw/zinc/19/79/60/563197960.db2.gz KFCVKULFYARZLT-JTSKRJEESA-N 1 1 477.556 4.861 1 0 JJAFMO O=C(/C=C\C(=O)N1CCC[N@H+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000053199505 563205194 /nfs/dbraw/zinc/20/51/94/563205194.db2.gz NQHABEXWRRBCHF-ZPENIWFXSA-N 1 1 480.052 4.969 1 0 JJAFMO C[C@@](O)(COc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000055211365 563205949 /nfs/dbraw/zinc/20/59/49/563205949.db2.gz SRJFISYAXWMIHE-MUUNZHRXSA-N 1 1 473.548 4.897 1 0 JJAFMO C[C@@](O)(COc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000055211365 563205950 /nfs/dbraw/zinc/20/59/50/563205950.db2.gz SRJFISYAXWMIHE-MUUNZHRXSA-N 1 1 473.548 4.897 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccccc3C(F)(F)F)C2)n1C ZINC000058512492 563206816 /nfs/dbraw/zinc/20/68/16/563206816.db2.gz KYPWROFHQUYOCS-QVKFZJNVSA-N 1 1 463.529 4.553 1 0 JJAFMO O=C(N[C@@H](CC[N@@H+]1C[C@H]2CN(C(=O)C3CCCCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058538128 563207006 /nfs/dbraw/zinc/20/70/06/563207006.db2.gz KRGFMJLAANLGLZ-GSLIJJQTSA-N 1 1 469.645 4.534 1 0 JJAFMO CCc1[nH+]c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3OC)cn2c1N(CC)CC(=O)N(C)C ZINC000061902829 563210008 /nfs/dbraw/zinc/21/00/08/563210008.db2.gz ZMAVGCONSUAHPT-UHFFFAOYSA-N 1 1 499.615 4.739 3 0 JJAFMO CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CC[C@@]4(O)C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@@H+]5C)C[C@H](C)C[C@@H]21 ZINC000095914132 560056023 /nfs/dbraw/zinc/05/60/23/560056023.db2.gz QRIZONDFXOOWTA-UZGZOUGJSA-N 1 1 483.741 4.771 1 0 biogenic,in-vitro JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532604 560072583 /nfs/dbraw/zinc/07/25/83/560072583.db2.gz STZSHSLBQPZUFS-HTUUJHMNSA-N 1 1 457.611 4.800 1 0 biogenic,in-vitro JJAFMO CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CC[NH+](Cc1c[nH]c(-c3ccccc3)n1)CC2 ZINC000003942900 562930386 /nfs/dbraw/zinc/93/03/86/562930386.db2.gz ODQZDIKXBXEYOO-VWLOTQADSA-N 1 1 491.680 4.509 1 0 JJAFMO CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011978237 562958120 /nfs/dbraw/zinc/95/81/20/562958120.db2.gz ROBHGJBJDSPSKB-HHHXNRCGSA-N 1 1 481.600 4.628 1 0 JJAFMO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3nc(C(C)C)cs3)CC2)[C@H]1O ZINC000012047461 562958886 /nfs/dbraw/zinc/95/88/86/562958886.db2.gz YTIVBVYSHKUGRK-FTJBHMTQSA-N 1 1 491.657 4.655 1 0 JJAFMO O=c1c(CN2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)coc2ccccc21 ZINC000012047950 562958912 /nfs/dbraw/zinc/95/89/12/562958912.db2.gz NFTLOTYRJGZWOV-UHFFFAOYSA-N 1 1 497.595 4.626 1 0 JJAFMO Cc1[nH]c(=O)c2c3c(ccc2c1CC[NH+]1CCOCC1)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000013494042 562970429 /nfs/dbraw/zinc/97/04/29/562970429.db2.gz NFKCXCSVZOJQAY-UHFFFAOYSA-N 1 1 486.403 4.648 1 0 JJAFMO COc1cc(OC)c([C@@H](CC[N@H+]2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013661030 562982158 /nfs/dbraw/zinc/98/21/58/562982158.db2.gz VIPRTRNGEWTKTJ-MJGOQNOKSA-N 1 1 465.546 4.793 3 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022441343 563016960 /nfs/dbraw/zinc/01/69/60/563016960.db2.gz SDFCYOFNWWEZEI-AZGAKELHSA-N 1 1 485.047 4.819 1 0 JJAFMO O=C(CCC[NH+]1CCN(CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccn1 ZINC000022925759 563017615 /nfs/dbraw/zinc/01/76/15/563017615.db2.gz QICHBHLWZOHDPI-UHFFFAOYSA-N 1 1 456.634 4.645 1 0 JJAFMO O=C1c2ccccc2CC[C@@H]1C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022927618 563017828 /nfs/dbraw/zinc/01/78/28/563017828.db2.gz ODGVGANRUNPGAN-HHHXNRCGSA-N 1 1 454.614 4.856 1 0 JJAFMO Cc1c2c(c(C)c(O)c1C)[C@H](C[N@@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964871 563020557 /nfs/dbraw/zinc/02/05/57/563020557.db2.gz UQTBFJKRXXWVLC-GAASDFDMSA-N 1 1 496.629 4.907 1 0 JJAFMO O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N(CCC[NH+]1CCOCC1)Cc1cccnc1 ZINC000026416886 563027856 /nfs/dbraw/zinc/02/78/56/563027856.db2.gz NNJUVUGJJDKQLJ-UHFFFAOYSA-N 1 1 492.620 4.650 1 0 JJAFMO Cc1ccc(C(=O)NCc2ccc(CNC(=O)[C@@H]3C[N@@H+](C)CC[C@H]3c3ccc(Cl)cc3)cc2)cc1 ZINC000026656433 563032410 /nfs/dbraw/zinc/03/24/10/563032410.db2.gz OPEDKSHWUGANMT-RRPNLBNLSA-N 1 1 490.047 4.930 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671148 563033309 /nfs/dbraw/zinc/03/33/09/563033309.db2.gz CVLNVCXWAROBFP-AHWVRZQESA-N 1 1 467.057 4.680 1 0 JJAFMO Cc1cccc([C@H](c2ccccc2)N2CC[NH+](CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 ZINC000027650106 563048522 /nfs/dbraw/zinc/04/85/22/563048522.db2.gz MCNPRCGENGYWJW-GLKAZLEZSA-N 1 1 468.645 4.707 1 0 JJAFMO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027883567 563052757 /nfs/dbraw/zinc/05/27/57/563052757.db2.gz CXDHPAAFIFQHOT-AWEZNQCLSA-N 1 1 468.768 4.767 1 0 JJAFMO O=C(CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1ccncc1)NC1CCCCC1 ZINC000028360572 563061725 /nfs/dbraw/zinc/06/17/25/563061725.db2.gz MWQAYFNMDNGHPK-UHFFFAOYSA-N 1 1 480.012 4.677 1 0 JJAFMO O=C(NC[C@@H]1CCC[N@H+](C2CCN(Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476288 563066006 /nfs/dbraw/zinc/06/60/06/563066006.db2.gz OPEBJTDOBPZTON-NRFANRHFSA-N 1 1 477.052 4.995 1 0 JJAFMO CCCc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)[N@H+]3C/C=C/I)cc1 ZINC000028768121 563078856 /nfs/dbraw/zinc/07/88/56/563078856.db2.gz LRZIIDDMLMCOJY-LZMGIFGNSA-N 1 1 453.364 4.697 1 0 JJAFMO OCCN1CC[NH+](CCCOc2ccc(C3O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)cc2)CC1 ZINC000028816151 563079581 /nfs/dbraw/zinc/07/95/81/563079581.db2.gz YNRIPWIHEKLVNG-VMPREFPWSA-N 1 1 488.628 4.593 1 0 JJAFMO Oc1ccc2c(c1)C[C@H]([N@H+](CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2 ZINC000028964156 563089293 /nfs/dbraw/zinc/08/92/93/563089293.db2.gz KNYXBOOAPFHWMJ-AREMUKBSSA-N 1 1 461.675 4.678 1 0 JJAFMO Cc1nc2cc3c(cc2o1)CC[N@@H+](CCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029127172 563095519 /nfs/dbraw/zinc/09/55/19/563095519.db2.gz BYMRLNXYRMIIKD-UHFFFAOYSA-N 1 1 484.629 4.981 1 0 JJAFMO Cc1nc2cc3c(cc2o1)CC[N@H+](CCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029127172 563095521 /nfs/dbraw/zinc/09/55/21/563095521.db2.gz BYMRLNXYRMIIKD-UHFFFAOYSA-N 1 1 484.629 4.981 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C ZINC000029127511 563095797 /nfs/dbraw/zinc/09/57/97/563095797.db2.gz GKDLNLYIGUXYSK-UHFFFAOYSA-N 1 1 466.611 4.626 1 0 JJAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1 ZINC000034631870 563114159 /nfs/dbraw/zinc/11/41/59/563114159.db2.gz GZAFXIZAXLELIO-XIFUISQJSA-N 1 1 482.690 4.696 1 0 JJAFMO CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCC[N@H+]1C)C(=O)Nc1cccc(-c2ccccc2)c1 ZINC000036338705 563126374 /nfs/dbraw/zinc/12/63/74/563126374.db2.gz PFZFRKQHHZWYNL-UIOOFZCWSA-N 1 1 463.622 4.801 1 0 JJAFMO CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCC[N@@H+]1C)C(=O)Nc1cccc(-c2ccccc2)c1 ZINC000036338705 563126375 /nfs/dbraw/zinc/12/63/75/563126375.db2.gz PFZFRKQHHZWYNL-UIOOFZCWSA-N 1 1 463.622 4.801 1 0 JJAFMO Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000038269765 563133687 /nfs/dbraw/zinc/13/36/87/563133687.db2.gz JASZSKMNNOAFFH-MGUPHCMFSA-N 1 1 464.617 4.700 3 0 JJAFMO COC(=O)[C@@](CCC[N@@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040394447 563138814 /nfs/dbraw/zinc/13/88/14/563138814.db2.gz SGHMOVIPJAPWBW-HHHXNRCGSA-N 1 1 451.611 4.983 1 0 JJAFMO COCCCN(Cc1ccccc1-c1ccc(C[NH+]2CCOCC2)cc1)C(=O)Cc1ccccc1 ZINC000040406848 563140297 /nfs/dbraw/zinc/14/02/97/563140297.db2.gz PPOMBOJOMLCKKD-UHFFFAOYSA-N 1 1 472.629 4.794 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3c1cccc3F)C1CCC1)CO2 ZINC000040420597 563141384 /nfs/dbraw/zinc/14/13/84/563141384.db2.gz YMDLBNGECVYLRP-SFHVURJKSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO O=C(COc1cccc(Cl)c1)N[C@@H]1CCC[N@H+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 ZINC000040422523 563141889 /nfs/dbraw/zinc/14/18/89/563141889.db2.gz GHUKLTCOUXCITL-HXUWFJFHSA-N 1 1 492.929 4.704 1 0 JJAFMO COc1cc2nc(N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)nc(-c3ccc(Cl)cc3)c2cc1OC ZINC000040430278 563143532 /nfs/dbraw/zinc/14/35/32/563143532.db2.gz LNXSUUCBIPMUEJ-GOSISDBHSA-N 1 1 497.039 4.641 1 0 JJAFMO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3[nH]c4ccccc4[nH+]3)[C@@H]2SC1 ZINC000040466100 563144326 /nfs/dbraw/zinc/14/43/26/563144326.db2.gz QZJGGAQFHRCDDQ-GJZUVCINSA-N 1 1 496.592 4.865 1 0 JJAFMO C[C@H](NC(=O)[C@@H]([NH2+]CCN(C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040565405 563145556 /nfs/dbraw/zinc/14/55/56/563145556.db2.gz BWRWVPVXVMBRHF-LIRRHRJNSA-N 1 1 461.450 4.794 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3c1cccc3Cl)C1CCC1)CO2 ZINC000040938827 563158632 /nfs/dbraw/zinc/15/86/32/563158632.db2.gz FMNSGIWMBXUZFQ-KRWDZBQOSA-N 1 1 455.961 4.850 1 0 in-vitro JJAFMO C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(C[N@H+]2CC[C@H](O)C2)cc1Cl ZINC000042989681 563163925 /nfs/dbraw/zinc/16/39/25/563163925.db2.gz KSZQDCYDVPKHGA-WBVHZDCISA-N 1 1 497.020 4.522 1 0 JJAFMO CCCCC[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045168067 563173510 /nfs/dbraw/zinc/17/35/10/563173510.db2.gz CRSBRIPGJPFCGF-HXUWFJFHSA-N 1 1 483.556 4.501 1 0 JJAFMO CCCCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000045201437 563178191 /nfs/dbraw/zinc/17/81/91/563178191.db2.gz JGPBZSWHAAAROI-NRFANRHFSA-N 1 1 497.583 4.891 1 0 JJAFMO O=C(N[C@@H]1CC[N@H+](CCCOc2ccnc3cc(Cl)ccc32)C1)c1ccc(Br)cc1 ZINC000045201402 563178254 /nfs/dbraw/zinc/17/82/54/563178254.db2.gz FOUWBHMWZLDCIS-LJQANCHMSA-N 1 1 488.813 4.924 1 0 JJAFMO CCOc1cccc(C(=O)Nc2cccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)c1 ZINC000045201572 563178284 /nfs/dbraw/zinc/17/82/84/563178284.db2.gz OEIRTJWHSNMLMO-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1cccc(C(=O)Nc2cccc(CN3CCC[N@H+](Cc4cccc(O)c4)CC3)c2)c1 ZINC000045201572 563178286 /nfs/dbraw/zinc/17/82/86/563178286.db2.gz OEIRTJWHSNMLMO-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1cccc(C(=O)Nc2cccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)c2)c1 ZINC000045201572 563178288 /nfs/dbraw/zinc/17/82/88/563178288.db2.gz OEIRTJWHSNMLMO-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@H]1C[N@@H+]1CC[C@H](O)C1 ZINC000045229977 563181041 /nfs/dbraw/zinc/18/10/41/563181041.db2.gz TTZSQLGGZAEPDK-UIOOFZCWSA-N 1 1 480.612 4.958 1 0 JJAFMO O=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045231172 563181394 /nfs/dbraw/zinc/18/13/94/563181394.db2.gz UXFJNCWTMMBXIF-FQEVSTJZSA-N 1 1 481.625 4.846 1 0 JJAFMO Cc1cccc(Cl)c1S(=O)(=O)Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045318774 563187725 /nfs/dbraw/zinc/18/77/25/563187725.db2.gz VMHCYPUCBOSQBE-UHFFFAOYSA-N 1 1 476.086 4.942 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3C)C2)n1C ZINC000049031854 563197882 /nfs/dbraw/zinc/19/78/82/563197882.db2.gz KFCVKULFYARZLT-VGOFRKELSA-N 1 1 477.556 4.861 1 0 JJAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(Cl)cc1 ZINC000049033136 563198162 /nfs/dbraw/zinc/19/81/62/563198162.db2.gz ULALCBUGNVGAOF-RDGATRHJSA-N 1 1 451.014 4.884 1 0 JJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(Cl)cc1 ZINC000049033136 563198163 /nfs/dbraw/zinc/19/81/63/563198163.db2.gz ULALCBUGNVGAOF-RDGATRHJSA-N 1 1 451.014 4.884 1 0 JJAFMO CC(C)C[C@@H](C[N@H+]1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000058519330 563206861 /nfs/dbraw/zinc/20/68/61/563206861.db2.gz RBEYXXYVZSWZGN-NZRVCZAQSA-N 1 1 452.639 4.861 1 0 JJAFMO C[C@@H]1CCC[N@H+]1CCOc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000058538671 563207114 /nfs/dbraw/zinc/20/71/14/563207114.db2.gz KHZONJYOJMWNJP-YRHGQSLTSA-N 1 1 495.110 4.737 1 0 JJAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+]2CC(c3ccccc3)(c3ccccc3)C[C@H]2C1 ZINC000058563772 563207383 /nfs/dbraw/zinc/20/73/83/563207383.db2.gz FKDOUOQXDBGJMU-FGZHOGPDSA-N 1 1 476.020 4.884 1 0 JJAFMO O=C(N[C@@H](c1ccccc1)c1cnccn1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000061902314 563209962 /nfs/dbraw/zinc/20/99/62/563209962.db2.gz YFCFBOQBDRFDJI-QHCPKHFHSA-N 1 1 455.389 4.901 3 0 JJAFMO CCc1[nH+]c2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1cc2ccccc2s1 ZINC000061903345 563210079 /nfs/dbraw/zinc/21/00/79/563210079.db2.gz JYCGVYUWFZMUKM-UHFFFAOYSA-N 1 1 472.618 4.764 3 0 JJAFMO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4C[N@H+](C)CC[C@@H]43)cc2)cc1 ZINC000003229806 562926829 /nfs/dbraw/zinc/92/68/29/562926829.db2.gz HUHRVJNGMGWGMI-XCZPVHLTSA-N 1 1 483.612 4.793 3 0 JJAFMO CC(C)n1c2ccccc2n(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3CCCOc2ccc(F)cc2)c1=O ZINC000003940804 562930317 /nfs/dbraw/zinc/93/03/17/562930317.db2.gz KWUQEXRNLDLLOV-FRIKZZABSA-N 1 1 480.584 4.545 1 0 JJAFMO COc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000008586244 562940930 /nfs/dbraw/zinc/94/09/30/562940930.db2.gz FFZZWNULPJNLBS-RUZDIDTESA-N 1 1 490.608 4.697 3 0 JJAFMO COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)[N@H+](C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008663873 562948748 /nfs/dbraw/zinc/94/87/48/562948748.db2.gz VIEGMAUCXWHBOZ-DEOSSOPVSA-N 1 1 480.613 4.803 3 0 JJAFMO COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)[N@@H+](C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008663873 562948749 /nfs/dbraw/zinc/94/87/49/562948749.db2.gz VIEGMAUCXWHBOZ-DEOSSOPVSA-N 1 1 480.613 4.803 3 0 JJAFMO CC(=[NH2+])N1CCC(Oc2ccc(NC/C=C/c3cc(C(N)=[NH2+])ccc3[O-])cc2C(F)(F)F)CC1 ZINC000013441117 562963221 /nfs/dbraw/zinc/96/32/21/562963221.db2.gz WSZSQGHQATUDOF-WASIKGAASA-N 1 1 475.515 4.661 1 0 JJAFMO COc1cc(O)c([C@@H](CC[N@H+]2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661432 562982330 /nfs/dbraw/zinc/98/23/30/562982330.db2.gz IAHVIMBCBUXBEG-XLIONFOSSA-N 1 1 459.583 4.689 3 0 JJAFMO O=S1(=O)c2cccc3cccc(c23)N1CCC[N@@H+]1CC=C(c2c[nH]c3ccc(O)cc23)CC1 ZINC000013826819 562998480 /nfs/dbraw/zinc/99/84/80/562998480.db2.gz PXLJHRMPQADPTF-UHFFFAOYSA-N 1 1 459.571 4.715 1 0 JJAFMO C[N@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccc(Cl)cc2)C1 ZINC000013862756 563003094 /nfs/dbraw/zinc/00/30/94/563003094.db2.gz WNRYFOCASVSPDN-PKTZIBPZSA-N 1 1 476.448 4.745 1 0 JJAFMO COC[C@H]1CCC[N@H+]1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863675 563003534 /nfs/dbraw/zinc/00/35/34/563003534.db2.gz RHVQWSMLJGXEQH-BTZGUFSASA-N 1 1 496.409 4.741 1 0 JJAFMO O=C(COc1ccc(F)c(F)c1)N[C@H]1CC[N@@H+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 ZINC000013983807 563005361 /nfs/dbraw/zinc/00/53/61/563005361.db2.gz VZMILDAGQMGANU-SFHVURJKSA-N 1 1 479.449 4.544 1 0 JJAFMO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCC[NH+]3CCOCC3)n2)s1 ZINC000014952196 563007214 /nfs/dbraw/zinc/00/72/14/563007214.db2.gz VRDHUYBHXDZLDI-UHFFFAOYSA-N 1 1 487.029 4.630 1 0 JJAFMO C[C@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CC[N@H+](C2CCCCC2)C[C@H]1C ZINC000022924604 563017544 /nfs/dbraw/zinc/01/75/44/563017544.db2.gz GQMBOHPGAUQZPU-WOJBJXKFSA-N 1 1 470.635 4.648 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940772 563019632 /nfs/dbraw/zinc/01/96/32/563019632.db2.gz SDFCYOFNWWEZEI-RSXGOPAZSA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940807 563019714 /nfs/dbraw/zinc/01/97/14/563019714.db2.gz CVLNVCXWAROBFP-AZGAKELHSA-N 1 1 467.057 4.680 1 0 JJAFMO Cc1ccc([C@@H]2C[C@@H]([NH+]3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940818 563019720 /nfs/dbraw/zinc/01/97/20/563019720.db2.gz JRIOFYBJCTZIOW-AHKZPQOWSA-N 1 1 481.084 4.989 1 0 JJAFMO O=c1[nH]c2ccccc2n1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379124 563026467 /nfs/dbraw/zinc/02/64/67/563026467.db2.gz DYLJDEUIZSKBJX-HOFKKMOUSA-N 1 1 474.555 4.502 1 0 JJAFMO CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@@H]1c1cccc(Cl)c1 ZINC000026482115 563028304 /nfs/dbraw/zinc/02/83/04/563028304.db2.gz ZEHNGBLRTAKCRZ-JOCHJYFZSA-N 1 1 485.968 4.512 1 0 JJAFMO Cc1ccc([C@@H]2C[C@H]([NH+]3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669073 563033223 /nfs/dbraw/zinc/03/32/23/563033223.db2.gz JRIOFYBJCTZIOW-BDYUSTAISA-N 1 1 481.084 4.989 1 0 JJAFMO O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](CC1(c1ccccc1)c1ccccc1)[C@@]42CC[N@H+]3C1CC1 ZINC000026838429 563036731 /nfs/dbraw/zinc/03/67/31/563036731.db2.gz JNFYEJVZLUTLLU-NKHHQPSRSA-N 1 1 463.577 4.759 1 0 JJAFMO Cc1ncccc1/C=C/C(=O)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027655340 563049053 /nfs/dbraw/zinc/04/90/53/563049053.db2.gz XMVXEBSJYXSWHT-WUKNDPDISA-N 1 1 468.645 4.707 1 0 JJAFMO Cc1cccc(N2CC[NH+](CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Br ZINC000027730610 563050659 /nfs/dbraw/zinc/05/06/59/563050659.db2.gz AIFGORXVHYMPII-UHFFFAOYSA-N 1 1 472.427 4.623 1 0 JJAFMO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027883560 563052715 /nfs/dbraw/zinc/05/27/15/563052715.db2.gz CXDHPAAFIFQHOT-CQSZACIVSA-N 1 1 468.768 4.767 1 0 JJAFMO OC[C@@H]1CCC[N@H+]1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 ZINC000028373535 563062465 /nfs/dbraw/zinc/06/24/65/563062465.db2.gz CEFNIUUIIQIRMU-SQMFLSJESA-N 1 1 479.598 4.900 1 0 JJAFMO CCNC(=O)c1ccc(C(c2cccc(-c3nn[nH]n3)c2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028372495 563062536 /nfs/dbraw/zinc/06/25/36/563062536.db2.gz BXXDMDBGBDJJIR-WMPKNSHKSA-N 1 1 494.599 4.838 1 0 JJAFMO CN1CCN([C@H](CN2CC[NH+](CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646139 563073357 /nfs/dbraw/zinc/07/33/57/563073357.db2.gz PIVDMSMJLUSDBT-WJOKGBTCSA-N 1 1 488.695 4.908 1 0 JJAFMO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@H](C)c4cccc(F)c4)CC3)ncn2)s1 ZINC000028702009 563074550 /nfs/dbraw/zinc/07/45/50/563074550.db2.gz CBSJIXIPUARMRT-MRXNPFEDSA-N 1 1 492.580 4.859 1 0 JJAFMO C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ncco3)c2)COC1=O ZINC000028950043 563086866 /nfs/dbraw/zinc/08/68/66/563086866.db2.gz XENPPYOLQQQIFY-PDDLMNHVSA-N 1 1 495.579 4.762 1 0 JJAFMO C[NH+]1CCN([C@H](C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 ZINC000028976587 563090232 /nfs/dbraw/zinc/09/02/32/563090232.db2.gz GTPMUKYYACFDFQ-NDEPHWFRSA-N 1 1 493.611 4.602 1 0 JJAFMO C[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040369 563091356 /nfs/dbraw/zinc/09/13/56/563091356.db2.gz XICZPEZKZJUUPR-LJQANCHMSA-N 1 1 459.299 4.624 1 0 JJAFMO Cc1ccc2nc3c(n2c1)CC[N@@H+](CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029127381 563095623 /nfs/dbraw/zinc/09/56/23/563095623.db2.gz NSOOFJHAXVGHFH-UHFFFAOYSA-N 1 1 497.672 4.878 1 0 JJAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1c[nH]c2cc(=O)ccc-2c1 ZINC000029134146 563097789 /nfs/dbraw/zinc/09/77/89/563097789.db2.gz MDJOUFFWGLEHIY-RPFZEFQRSA-N 1 1 461.606 4.700 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccccc3C(F)(F)F)C2)n1C ZINC000034443147 563113501 /nfs/dbraw/zinc/11/35/01/563113501.db2.gz KYPWROFHQUYOCS-BTYIYWSLSA-N 1 1 463.529 4.553 1 0 JJAFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]([NH2+]CCN1CCCC1)c1ccccc1 ZINC000034804170 563116411 /nfs/dbraw/zinc/11/64/11/563116411.db2.gz ILRUSZMEABXELI-HXUWFJFHSA-N 1 1 473.461 4.767 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccs3)c3ccccc32)CC1 ZINC000036089457 563121993 /nfs/dbraw/zinc/12/19/93/563121993.db2.gz FLKZGKHMMRPRAS-UHFFFAOYSA-N 1 1 451.983 4.524 1 0 JJAFMO Cc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CC[NH+](C)CC3)c3ccccc32)cc1 ZINC000036089348 563122047 /nfs/dbraw/zinc/12/20/47/563122047.db2.gz JOZIVALEQUQTGU-UHFFFAOYSA-N 1 1 459.981 4.771 1 0 JJAFMO Cc1ncccc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000036411228 563129970 /nfs/dbraw/zinc/12/99/70/563129970.db2.gz WHGLFZPJAYDODK-WMZHIEFXSA-N 1 1 473.568 4.960 1 0 JJAFMO O=C(COc1cccc(Cl)c1)NC1CC[NH+](Cc2cn(-c3ccc(C(F)(F)F)cc3)cn2)CC1 ZINC000040421504 563141563 /nfs/dbraw/zinc/14/15/63/563141563.db2.gz HFXQEFZKQIJXKM-UHFFFAOYSA-N 1 1 492.929 4.704 1 0 JJAFMO Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc([C@@H](C[NH+]3CCOCC3)c3ccccc3)n1-2 ZINC000040640422 563147193 /nfs/dbraw/zinc/14/71/93/563147193.db2.gz NOAJZHHXEVOSOL-DEOSSOPVSA-N 1 1 484.003 4.736 1 0 JJAFMO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040828736 563148827 /nfs/dbraw/zinc/14/88/27/563148827.db2.gz XJBFLDPQXFLSAX-VIFJTDLLSA-N 1 1 457.614 4.859 1 0 JJAFMO COC(=O)[C@@](CCC[N@@H+](C)CCCc1nc2cc(OC)ccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878391 563152645 /nfs/dbraw/zinc/15/26/45/563152645.db2.gz DLWFVOPXZORRGF-MUUNZHRXSA-N 1 1 481.637 4.992 1 0 JJAFMO COC(=O)[C@@](CCC[N@H+](C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878391 563152646 /nfs/dbraw/zinc/15/26/46/563152646.db2.gz DLWFVOPXZORRGF-MUUNZHRXSA-N 1 1 481.637 4.992 1 0 JJAFMO COC(=O)[C@@](CCC[N@@H+](C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878391 563152648 /nfs/dbraw/zinc/15/26/48/563152648.db2.gz DLWFVOPXZORRGF-MUUNZHRXSA-N 1 1 481.637 4.992 1 0 JJAFMO CN(C)C(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040937445 563158302 /nfs/dbraw/zinc/15/83/02/563158302.db2.gz HSYWSOJIUADOFJ-HXUWFJFHSA-N 1 1 467.560 4.939 1 0 JJAFMO C[C@H](CCc1c[nH]c2ccc(F)cc12)[N@@H+](CC1CC1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040939557 563158682 /nfs/dbraw/zinc/15/86/82/563158682.db2.gz RTLBWSTYHWYGOI-DNVCBOLYSA-N 1 1 453.533 4.582 1 0 in-vitro JJAFMO O[C@@H](Cc1ccccc1)CN1CC[NH+](CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040955753 563160850 /nfs/dbraw/zinc/16/08/50/563160850.db2.gz RJGAPHDYUGIZDB-NDEPHWFRSA-N 1 1 465.588 4.714 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4c(c5cc(Cl)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000042879056 563163196 /nfs/dbraw/zinc/16/31/96/563163196.db2.gz WDRUPNAZTNJJDO-KZNIJNHCSA-N 1 1 489.015 4.646 1 0 JJAFMO COc1ccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3[nH+]2)cc1OC ZINC000045166940 563172911 /nfs/dbraw/zinc/17/29/11/563172911.db2.gz GHEKVLACVIADKN-UHFFFAOYSA-N 1 1 474.561 4.931 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 ZINC000045194675 563177147 /nfs/dbraw/zinc/17/71/47/563177147.db2.gz NLIAYKZBCGQCBO-IBGZPJMESA-N 1 1 471.580 4.858 1 0 JJAFMO O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@H]1CC[N@H+](Cc2ccc(O)cc2Cl)C1 ZINC000045195301 563177416 /nfs/dbraw/zinc/17/74/16/563177416.db2.gz FWDPSXUMMUIJCE-NRFANRHFSA-N 1 1 477.004 4.670 1 0 JJAFMO CCCCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000045195475 563177611 /nfs/dbraw/zinc/17/76/11/563177611.db2.gz QSGLRAJSZHCDFP-OAQYLSRUSA-N 1 1 497.583 4.891 1 0 JJAFMO CC[N@H+](CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045229366 563180788 /nfs/dbraw/zinc/18/07/88/563180788.db2.gz OYIYNOCAFUMEOC-UHFFFAOYSA-N 1 1 461.587 4.517 1 0 JJAFMO CC[N@@H+](CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045229366 563180789 /nfs/dbraw/zinc/18/07/89/563180789.db2.gz OYIYNOCAFUMEOC-UHFFFAOYSA-N 1 1 461.587 4.517 1 0 JJAFMO O=C(NC[C@@H]1CC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)c1cc(-c2ccccc2F)cs1 ZINC000045230007 563181029 /nfs/dbraw/zinc/18/10/29/563181029.db2.gz BLLHGQPNFXMNBM-SFHVURJKSA-N 1 1 452.551 4.577 1 0 JJAFMO C[N@H+]1CCCN(c2ccnc3cc4c(cc32)N(C(=O)c2ccc(C(F)(F)F)cc2)CC4)CC1 ZINC000045230593 563181168 /nfs/dbraw/zinc/18/11/68/563181168.db2.gz CEFIVPDDXQFMRW-UHFFFAOYSA-N 1 1 454.496 4.598 1 0 JJAFMO Nc1[nH]c2c(ccnc2-c2[nH]c(Br)c(Br)c2CCc2ccccc2)[nH+]1 ZINC000045319746 563187926 /nfs/dbraw/zinc/18/79/26/563187926.db2.gz WLHOWOFHCYTPKI-UHFFFAOYSA-N 1 1 461.161 4.845 1 0 JJAFMO C[N@H+]1CCCN(c2ccnc3cc4c(cc32)N(C(=O)c2ccc(Cl)c(Cl)c2)CC4)CC1 ZINC000045323519 563188877 /nfs/dbraw/zinc/18/88/77/563188877.db2.gz OLKMRHSLLWCJCE-UHFFFAOYSA-N 1 1 455.389 4.886 1 0 JJAFMO CCCCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000045324878 563189222 /nfs/dbraw/zinc/18/92/22/563189222.db2.gz GGJRPEPEPYWKFI-OAQYLSRUSA-N 1 1 497.583 4.891 1 0 JJAFMO CN1CCN(c2cc[nH+]c3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc32)CC1 ZINC000045334642 563189656 /nfs/dbraw/zinc/18/96/56/563189656.db2.gz KMBLZUUQRRVHOO-UHFFFAOYSA-N 1 1 466.585 4.747 1 0 JJAFMO Cc1cc(OCCC[N@H+]2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000045337305 563190520 /nfs/dbraw/zinc/19/05/20/563190520.db2.gz JOWPTEYZLVELTA-HXUWFJFHSA-N 1 1 468.395 4.579 1 0 JJAFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000045497884 563196118 /nfs/dbraw/zinc/19/61/18/563196118.db2.gz KZVKGPJADMQNID-KAYWLYCHSA-N 1 1 486.612 4.658 1 0 JJAFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000045497884 563196119 /nfs/dbraw/zinc/19/61/19/563196119.db2.gz KZVKGPJADMQNID-KAYWLYCHSA-N 1 1 486.612 4.658 1 0 JJAFMO C[N@@H+](CCCCOc1ccc(C(C)(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998901 563196796 /nfs/dbraw/zinc/19/67/96/563196796.db2.gz BGYIAIXLVPBNMX-AREMUKBSSA-N 1 1 472.580 4.533 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3)C2)n1C ZINC000049035439 563198766 /nfs/dbraw/zinc/19/87/66/563198766.db2.gz MLHRKLZCJRKSHO-LAUBAEHRSA-N 1 1 463.529 4.553 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C ZINC000049110772 563202228 /nfs/dbraw/zinc/20/22/28/563202228.db2.gz MDDQIOXYIZYHFT-YCRPNKLZSA-N 1 1 481.519 4.692 1 0 JJAFMO C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn32)cc1 ZINC000049112081 563202363 /nfs/dbraw/zinc/20/23/63/563202363.db2.gz MZPDPRITYJNRSG-ZEQRLZLVSA-N 1 1 474.568 4.724 1 0 JJAFMO CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049114289 563202785 /nfs/dbraw/zinc/20/27/85/563202785.db2.gz LEBRMWJALPDRDP-QEFMBMMRSA-N 1 1 471.988 4.507 1 0 JJAFMO C[N@@H+]1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049114289 563202786 /nfs/dbraw/zinc/20/27/86/563202786.db2.gz LEBRMWJALPDRDP-QEFMBMMRSA-N 1 1 471.988 4.507 1 0 JJAFMO C[N@H+]1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000049114289 563202787 /nfs/dbraw/zinc/20/27/87/563202787.db2.gz LEBRMWJALPDRDP-QEFMBMMRSA-N 1 1 471.988 4.507 1 0 JJAFMO Cc1ccc(-c2nnc(SCCC[N@H+]3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1 ZINC000049792536 563203837 /nfs/dbraw/zinc/20/38/37/563203837.db2.gz CCJLDYTVWAENSM-NZQKXSOJSA-N 1 1 473.568 4.960 1 0 JJAFMO Cc1cccc(N2CC[NH+](C[C@@H](O)COc3ccc(C(=O)CCc4ccccc4)cc3)CC2)c1C ZINC000053151236 563205070 /nfs/dbraw/zinc/20/50/70/563205070.db2.gz YMQPVKKJRCHZBY-HHHXNRCGSA-N 1 1 472.629 4.681 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C ZINC000058538238 563207011 /nfs/dbraw/zinc/20/70/11/563207011.db2.gz VLGWIPCXNBQWLT-QVKFZJNVSA-N 1 1 481.519 4.692 1 0 JJAFMO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2cccnc2)n1C ZINC000058541346 563207147 /nfs/dbraw/zinc/20/71/47/563207147.db2.gz IFDGOHXTIYJDMW-UHFFFAOYSA-N 1 1 486.447 4.644 1 0 JJAFMO CN(CC[N@@H+](C)C[C@@H](O)c1ccc(Cl)c(Cl)c1)C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000058576641 563207707 /nfs/dbraw/zinc/20/77/07/563207707.db2.gz ZBYMYTLWDADAGM-BGYRXZFFSA-N 1 1 466.236 4.931 1 0 JJAFMO CN(CC[N@H+](C)C[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000058576641 563207708 /nfs/dbraw/zinc/20/77/08/563207708.db2.gz ZBYMYTLWDADAGM-BGYRXZFFSA-N 1 1 466.236 4.931 1 0 JJAFMO CN(CC[N@@H+](C)C[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000058576641 563207709 /nfs/dbraw/zinc/20/77/09/563207709.db2.gz ZBYMYTLWDADAGM-BGYRXZFFSA-N 1 1 466.236 4.931 1 0 JJAFMO COC(=O)N1CCC([C@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000059068172 563208756 /nfs/dbraw/zinc/20/87/56/563208756.db2.gz WLWPJGTZCVDLGP-ISKFKSNPSA-N 1 1 455.562 4.965 1 0 JJAFMO CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)CCCc1ccccc1 ZINC000061905142 563210288 /nfs/dbraw/zinc/21/02/88/563210288.db2.gz QPBICVQZPGJAQZ-UHFFFAOYSA-N 1 1 486.616 4.783 3 0 JJAFMO O=C(c1csnn1)N1CCC[C@@]2(CC[N@@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 ZINC000003955864 562930855 /nfs/dbraw/zinc/93/08/55/562930855.db2.gz ULDIRBDOQHSTDL-SFHVURJKSA-N 1 1 478.462 4.704 1 0 JJAFMO O=C(c1csnn1)N1CCC[C@@]2(CC[N@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 ZINC000003955864 562930856 /nfs/dbraw/zinc/93/08/56/562930856.db2.gz ULDIRBDOQHSTDL-SFHVURJKSA-N 1 1 478.462 4.704 1 0 JJAFMO CCN(CCNC(=O)[C@@H]1CCC[N@@H+](Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1 ZINC000004035104 562931969 /nfs/dbraw/zinc/93/19/69/562931969.db2.gz YOYUUSBSHSOWDK-HSZRJFAPSA-N 1 1 476.621 4.513 3 0 JJAFMO CCN(CCNC(=O)[C@H]1CCC[N@@H+](Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1 ZINC000004035105 562932015 /nfs/dbraw/zinc/93/20/15/562932015.db2.gz YOYUUSBSHSOWDK-QHCPKHFHSA-N 1 1 476.621 4.513 3 0 JJAFMO CC[NH+](CC)CCCCC1CCN(CC(=O)N2c3cc(Cl)ccc3NC(=O)C[C@H]2C)CC1 ZINC000005832677 562935173 /nfs/dbraw/zinc/93/51/73/562935173.db2.gz CIPZVIFEBZVKQB-LJQANCHMSA-N 1 1 463.066 4.628 1 0 JJAFMO CC[C@@H]1CCCC[N@H+]1CC(=O)N1CCCc2c3cc(OCc4ccccc4)ccc3oc(=O)c21 ZINC000008590039 562942496 /nfs/dbraw/zinc/94/24/96/562942496.db2.gz LZFDXUZRNOQSES-OAQYLSRUSA-N 1 1 460.574 4.916 1 0 JJAFMO CCCC[N@@H+](C)CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000009680553 562956767 /nfs/dbraw/zinc/95/67/67/562956767.db2.gz RNVZZNAMMLTQSM-UHFFFAOYSA-N 1 1 450.583 4.847 3 0 JJAFMO CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529092 562972027 /nfs/dbraw/zinc/97/20/27/562972027.db2.gz XCFPLLCIHJYTAQ-XCZPVHLTSA-N 1 1 478.608 4.708 1 0 JJAFMO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000013560143 562975270 /nfs/dbraw/zinc/97/52/70/562975270.db2.gz IVMAVCHNIRPHMA-UHFFFAOYSA-N 1 1 452.426 4.605 1 0 JJAFMO O=C1C[NH2+][C@H](Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013740634 562986892 /nfs/dbraw/zinc/98/68/92/562986892.db2.gz XHBXPLNFUMURDR-QGZVFWFLSA-N 1 1 455.402 4.749 1 0 JJAFMO CC(C)N1CCN(CC[N@@H+](C)CCOc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O ZINC000013758618 562988987 /nfs/dbraw/zinc/98/89/87/562988987.db2.gz AAJVCKWMBZMPTO-UHFFFAOYSA-N 1 1 472.992 4.880 1 0 JJAFMO CC(C)[C@H](C(=O)[O-])[N@H+]1C[C@H](C[NH+]2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000013819422 562997243 /nfs/dbraw/zinc/99/72/43/562997243.db2.gz JWVCFPSKCYJGBK-UPRLRBBYSA-N 1 1 478.677 4.661 1 0 JJAFMO O=C(CCC[NH+]1CCN(C(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 ZINC000013820065 562997412 /nfs/dbraw/zinc/99/74/12/562997412.db2.gz WHQSXQKKJDLGCH-VYKTZEHYSA-N 1 1 491.701 4.994 1 0 JJAFMO COc1cc(Br)cc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3Cc2ccc(F)cc2)c1OC ZINC000013834045 563000816 /nfs/dbraw/zinc/00/08/16/563000816.db2.gz LPJUXGCWOZCVCP-IHWFROFDSA-N 1 1 491.401 4.921 1 0 JJAFMO COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 ZINC000020908502 563016520 /nfs/dbraw/zinc/01/65/20/563016520.db2.gz IOXQJHWMMROOTK-LJQANCHMSA-N 1 1 451.542 4.997 1 0 JJAFMO O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CC[NH+](CCO)CC3)ccc21 ZINC000022445444 563017070 /nfs/dbraw/zinc/01/70/70/563017070.db2.gz JPGQURIKAYHUIV-UHFFFAOYSA-N 1 1 497.083 4.543 1 0 JJAFMO CN(C[C@H](O)C[NH+]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022924733 563017508 /nfs/dbraw/zinc/01/75/08/563017508.db2.gz NMSBFDKFFPXEIV-LJAQVGFWSA-N 1 1 493.642 4.992 1 0 JJAFMO Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCN1CC[NH+](C)CC1 ZINC000022925827 563017665 /nfs/dbraw/zinc/01/76/65/563017665.db2.gz ZSDWKYZVMQPHIB-UHFFFAOYSA-N 1 1 467.617 4.926 1 0 JJAFMO CCOc1ccccc1-c1nnc(SCCC[NH+]2CCN(c3ccccc3OC)CC2)s1 ZINC000026027157 563022129 /nfs/dbraw/zinc/02/21/29/563022129.db2.gz LEDCXZMBIUZBMF-UHFFFAOYSA-N 1 1 470.664 4.917 1 0 JJAFMO O=c1[nH]c2ccccc2n1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379127 563026504 /nfs/dbraw/zinc/02/65/04/563026504.db2.gz DYLJDEUIZSKBJX-YIXXDRMTSA-N 1 1 474.555 4.502 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N(C)C)ncc2C1 ZINC000026647212 563031848 /nfs/dbraw/zinc/03/18/48/563031848.db2.gz YUOYSSGZLHUBKV-MHZLTWQESA-N 1 1 485.676 4.989 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670216 563033239 /nfs/dbraw/zinc/03/32/39/563033239.db2.gz ZUXJOYPLVRUXPM-AOYPEHQESA-N 1 1 485.047 4.819 1 0 JJAFMO COCC[N@@H+](C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028090317 563055602 /nfs/dbraw/zinc/05/56/02/563055602.db2.gz MNCTYOZUGJEKBK-UHFFFAOYSA-N 1 1 487.387 4.971 1 0 JJAFMO Brc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)cc1 ZINC000028111023 563056504 /nfs/dbraw/zinc/05/65/04/563056504.db2.gz VILQCBMPUVUHPY-UYAOXDASSA-N 1 1 476.378 4.758 1 0 JJAFMO O=C1CC[C@](CCN2CC([NH+]3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000028359543 563061615 /nfs/dbraw/zinc/06/16/15/563061615.db2.gz PAKKKIKZKRULST-RUZDIDTESA-N 1 1 482.471 4.772 1 0 JJAFMO C[NH+]1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1 ZINC000028375306 563062613 /nfs/dbraw/zinc/06/26/13/563062613.db2.gz DSLSJOVOZDIHMA-UHFFFAOYSA-N 1 1 452.986 4.689 1 0 JJAFMO CCOc1ccc2c(c1)CC[C@H]([N@@H+](CC)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766551 563078680 /nfs/dbraw/zinc/07/86/80/563078680.db2.gz INGUVLLWJBVNKB-QHCPKHFHSA-N 1 1 455.595 4.919 1 0 JJAFMO CC[N@@H+](CC(C)(C)COC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028765844 563078709 /nfs/dbraw/zinc/07/87/09/563078709.db2.gz YMJMYCFMXCUQDQ-JOCHJYFZSA-N 1 1 455.595 4.775 1 0 JJAFMO CC[N@@H+](CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028766702 563078771 /nfs/dbraw/zinc/07/87/71/563078771.db2.gz ZRKQJYGAMOSHJK-QFIPXVFZSA-N 1 1 471.594 4.537 1 0 JJAFMO Cc1ccc(C[N@H+]2CCC[C@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960498 563088813 /nfs/dbraw/zinc/08/88/13/563088813.db2.gz RDBJTQRXUDHNQX-NRFANRHFSA-N 1 1 454.574 4.928 1 0 JJAFMO CC(C)c1cc(NC(=O)NCCC[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000029129158 563096738 /nfs/dbraw/zinc/09/67/38/563096738.db2.gz JHSQADBOQIOZCJ-NRFANRHFSA-N 1 1 493.631 4.606 1 0 JJAFMO O=C1NCCN1CC[N@@H+]1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 ZINC000034426691 563113490 /nfs/dbraw/zinc/11/34/90/563113490.db2.gz UTUHICVEPACBGO-UHFFFAOYSA-N 1 1 472.486 4.903 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801037 563115433 /nfs/dbraw/zinc/11/54/33/563115433.db2.gz LLOLAUBGIFBYRO-LJQANCHMSA-N 1 1 453.533 4.583 1 0 JJAFMO O=C1NCCc2ccc3c(c21)C[C@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3 ZINC000034841904 563116789 /nfs/dbraw/zinc/11/67/89/563116789.db2.gz SPGIAGWDWLGCMY-IBGZPJMESA-N 1 1 489.513 4.784 1 0 JJAFMO CC(C)c1ccccc1OC[C@@H](O)C[N@@H+](C[C@H](O)COc1cccc2ccccc21)C(C)C ZINC000034857950 563117001 /nfs/dbraw/zinc/11/70/01/563117001.db2.gz MMRZDJRHCVDJCD-ZEQRLZLVSA-N 1 1 451.607 4.853 3 0 JJAFMO Cc1ccccc1C(=O)NN1c2ccccc2N=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21 ZINC000036089505 563122100 /nfs/dbraw/zinc/12/21/00/563122100.db2.gz QQTQZOHDWMKOJZ-UHFFFAOYSA-N 1 1 459.981 4.771 1 0 JJAFMO Brc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@H]4C3)o2)cc1 ZINC000036338421 563126332 /nfs/dbraw/zinc/12/63/32/563126332.db2.gz VILQCBMPUVUHPY-QUCCMNQESA-N 1 1 476.378 4.758 1 0 JJAFMO CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040395383 563139189 /nfs/dbraw/zinc/13/91/89/563139189.db2.gz ZCSGCZULIJJUEW-UHFFFAOYSA-N 1 1 469.010 4.888 1 0 JJAFMO Oc1ccc2c(c1)C[C@@H]1[C@@H](CCC[N@H+]1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2 ZINC000040873576 563151804 /nfs/dbraw/zinc/15/18/04/563151804.db2.gz WHAZETDLHOXKNK-YADARESESA-N 1 1 460.449 4.700 1 0 JJAFMO COc1ccc([C@@H]2C[N@@H+](C)[C@]3(c4ccccc4NC3=O)[C@]23CCc2c4ccccc4[nH]c2C3=O)cc1 ZINC000040899761 563154535 /nfs/dbraw/zinc/15/45/35/563154535.db2.gz LNUSWLHLLONIIF-GSEMILKTSA-N 1 1 477.564 4.869 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2 ZINC000040937027 563158146 /nfs/dbraw/zinc/15/81/46/563158146.db2.gz GGBVFZYNEIARBB-FQEVSTJZSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO O=C1CC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1 ZINC000040973230 563161507 /nfs/dbraw/zinc/16/15/07/563161507.db2.gz PKJUWTJQBGFMOT-HSZRJFAPSA-N 1 1 464.915 4.945 1 0 JJAFMO O=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043017063 563164643 /nfs/dbraw/zinc/16/46/43/563164643.db2.gz LDJORPVZQXTWCA-HHHXNRCGSA-N 1 1 489.566 4.671 1 0 JJAFMO CO[C@@H]1CCC[N@H+](Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 ZINC000045288388 563184510 /nfs/dbraw/zinc/18/45/10/563184510.db2.gz IMGBGQXFXWBGTO-MRXNPFEDSA-N 1 1 498.430 4.667 1 0 JJAFMO CO[C@@H]1CCC[N@@H+](Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 ZINC000045288388 563184513 /nfs/dbraw/zinc/18/45/13/563184513.db2.gz IMGBGQXFXWBGTO-MRXNPFEDSA-N 1 1 498.430 4.667 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045167640 563173300 /nfs/dbraw/zinc/17/33/00/563173300.db2.gz AQPBSBXSCQWZLE-HXUWFJFHSA-N 1 1 453.590 4.719 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045167638 563173356 /nfs/dbraw/zinc/17/33/56/563173356.db2.gz AQPBSBXSCQWZLE-FQEVSTJZSA-N 1 1 453.590 4.719 1 0 JJAFMO Cc1cc(-c2nc3cncc(-c4cccc(C[N@H+]5CCC[C@H]5Cc5cccnc5)c4)c3n2C)nn1C ZINC000045194491 563177151 /nfs/dbraw/zinc/17/71/51/563177151.db2.gz DJTFJFZSTLCHIE-DEOSSOPVSA-N 1 1 477.616 4.946 1 0 JJAFMO Cc1cc(-c2nc3cncc(-c4cccc(C[N@H+]5CCC[C@@H]5Cc5cccnc5)c4)c3n2C)nn1C ZINC000045194488 563177176 /nfs/dbraw/zinc/17/71/76/563177176.db2.gz DJTFJFZSTLCHIE-XMMPIXPASA-N 1 1 477.616 4.946 1 0 JJAFMO COc1ccc(C[N@H+]2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl ZINC000045194781 563177251 /nfs/dbraw/zinc/17/72/51/563177251.db2.gz HSDQGCQDDMYHRS-HXUWFJFHSA-N 1 1 466.969 4.534 1 0 JJAFMO O=C(Nc1ccc(Cl)cc1)N[C@H]1CCN(Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045227761 563180146 /nfs/dbraw/zinc/18/01/46/563180146.db2.gz VQNBUGHIAAWOPC-DEOSSOPVSA-N 1 1 471.045 4.991 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045229234 563180671 /nfs/dbraw/zinc/18/06/71/563180671.db2.gz SNCYMROYHMKNFS-LJQANCHMSA-N 1 1 471.580 4.858 1 0 JJAFMO O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@@H]1C[N@@H+]1CC[C@H](O)C1 ZINC000045229972 563181063 /nfs/dbraw/zinc/18/10/63/563181063.db2.gz TTZSQLGGZAEPDK-FTJBHMTQSA-N 1 1 480.612 4.958 1 0 JJAFMO CCCCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000045324881 563189215 /nfs/dbraw/zinc/18/92/15/563189215.db2.gz GGJRPEPEPYWKFI-NRFANRHFSA-N 1 1 497.583 4.891 1 0 JJAFMO CCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000061921160 563210913 /nfs/dbraw/zinc/21/09/13/563210913.db2.gz GXNHOKCOSSBTCW-JYFHCDHNSA-N 1 1 485.584 4.780 3 0 JJAFMO CCOC(=O)c1cccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000061921153 563210949 /nfs/dbraw/zinc/21/09/49/563210949.db2.gz NIHWGBDTUNCMLZ-WIOPSUGQSA-N 1 1 487.625 4.940 3 0 JJAFMO O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@@H](CO)c1ccccc1 ZINC000101410017 581102106 /nfs/dbraw/zinc/10/21/06/581102106.db2.gz NSGWHFJPPBUEBV-VWLOTQADSA-N 1 1 463.537 4.946 1 0 JJAFMO CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@H]2[C@@H]3C(=CCC[N@@H+]12)O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C ZINC000085532498 560072755 /nfs/dbraw/zinc/07/27/55/560072755.db2.gz DKECYKRAQGTKGB-XCCYCNAUSA-N 1 1 479.617 4.708 1 0 biogenic,in-vitro JJAFMO CCc1[nH+]ccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000000593666 562918197 /nfs/dbraw/zinc/91/81/97/562918197.db2.gz PNEWMVVHZXAPHB-UHFFFAOYSA-N 1 1 499.428 4.754 1 0 JJAFMO COc1ccc(CCNC(=O)[C@@H]2CCC[N@@H+](Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC ZINC000004099241 562932360 /nfs/dbraw/zinc/93/23/60/562932360.db2.gz JWIFXVSSCMAOEP-JOCHJYFZSA-N 1 1 477.605 4.547 3 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(ccc6ccccc56)c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000004394340 562933288 /nfs/dbraw/zinc/93/32/88/562933288.db2.gz BMCZHKNULBSZIC-UJLGHMMASA-N 1 1 464.565 4.726 1 0 JJAFMO CCCC[N@@H+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004793674 562933796 /nfs/dbraw/zinc/93/37/96/562933796.db2.gz OEFUPGKBEZGPPY-RRPNLBNLSA-N 1 1 474.649 4.717 3 0 JJAFMO Cc1[nH+]c(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F ZINC000006733344 562938340 /nfs/dbraw/zinc/93/83/40/562938340.db2.gz ICIDKLQTWCPYFC-UHFFFAOYSA-N 1 1 498.336 4.876 1 0 JJAFMO CCCc1c(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CC[NH+]1CCOCC1 ZINC000013519827 562970746 /nfs/dbraw/zinc/97/07/46/562970746.db2.gz ZIXBLFOQRRBLNG-LEFTWQHSSA-N 1 1 481.681 4.879 1 0 JJAFMO CC(C)[N@@H+]1[C@H](C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H]1C ZINC000013796128 562993150 /nfs/dbraw/zinc/99/31/50/562993150.db2.gz BPBUZZRTGQJFRD-CALCHBBNSA-N 1 1 488.032 4.724 1 0 JJAFMO Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C[NH+](C)C)c2C)c1Cl ZINC000013801619 562994084 /nfs/dbraw/zinc/99/40/84/562994084.db2.gz BGJGHZXKTIGRTO-UHFFFAOYSA-N 1 1 497.042 4.738 1 0 JJAFMO COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)c(C)n(CC[NH+]3CCOCC3)c21 ZINC000013817323 562996769 /nfs/dbraw/zinc/99/67/69/562996769.db2.gz ZKORURXUCODWEM-QFIPXVFZSA-N 1 1 455.643 4.625 1 0 JJAFMO COc1cc(C(=O)N(CC[C@H]2CCC[N@H+]2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC ZINC000014191417 563005581 /nfs/dbraw/zinc/00/55/81/563005581.db2.gz PYZMBELGBYJDBI-VVMUCNELSA-N 1 1 452.595 4.742 1 0 JJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)c(C)c4)c3)cc12 ZINC000014961696 563008437 /nfs/dbraw/zinc/00/84/37/563008437.db2.gz FEYCHMPYFOYUSY-IBGZPJMESA-N 1 1 451.368 4.953 1 0 JJAFMO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836425 563015297 /nfs/dbraw/zinc/01/52/97/563015297.db2.gz PKKSXBJQGKHNMO-AEFFLSMTSA-N 1 1 462.015 4.818 1 0 JJAFMO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836425 563015299 /nfs/dbraw/zinc/01/52/99/563015299.db2.gz PKKSXBJQGKHNMO-AEFFLSMTSA-N 1 1 462.015 4.818 1 0 JJAFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CC[N@H+](C4CCCCC4)[C@H](C)C3)cc2)cc1 ZINC000022924594 563017380 /nfs/dbraw/zinc/01/73/80/563017380.db2.gz RSOCHPRSLOSOOO-NHCUHLMSSA-N 1 1 456.652 4.928 1 0 JJAFMO COc1ccc2c(c1)CC[C@@H](C[NH+]1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022927639 563017914 /nfs/dbraw/zinc/01/79/14/563017914.db2.gz SZHPVHIWUUOQFZ-MHZLTWQESA-N 1 1 484.640 4.864 1 0 JJAFMO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022934416 563018909 /nfs/dbraw/zinc/01/89/09/563018909.db2.gz NQSONKXPQBKAJV-RUZDIDTESA-N 1 1 489.566 4.660 1 0 JJAFMO O=C(CCC[NH+]1CCN(CC(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000022940098 563019571 /nfs/dbraw/zinc/01/95/71/563019571.db2.gz GHARLGUMQHLHLN-PMERELPUSA-N 1 1 499.680 4.779 1 0 JJAFMO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)[C@@](O)(c1ccccc1)C1CCC1 ZINC000022940441 563019640 /nfs/dbraw/zinc/01/96/40/563019640.db2.gz BRIURWBWLIXZDG-SSEXGKCCSA-N 1 1 454.614 4.651 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N)ncc2C1 ZINC000026645091 563031726 /nfs/dbraw/zinc/03/17/26/563031726.db2.gz KGMVEMHKBMNSJG-VWLOTQADSA-N 1 1 457.622 4.505 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(NC)ncc2C1 ZINC000026645101 563031754 /nfs/dbraw/zinc/03/17/54/563031754.db2.gz JQQWLXXUXOPSDP-SANMLTNESA-N 1 1 471.649 4.965 1 0 JJAFMO CC[C@]12CCC[N@H+]3C[C@H](OC(=O)c4ccccc4)[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027200438 563041404 /nfs/dbraw/zinc/04/14/04/563041404.db2.gz AYKWNXNCDKKHTE-WNRIYMGBSA-N 1 1 493.003 4.665 1 0 JJAFMO Cc1cccc([C@@H](c2ccccc2)N2CC[NH+](CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 ZINC000027650111 563048512 /nfs/dbraw/zinc/04/85/12/563048512.db2.gz MCNPRCGENGYWJW-AJJDXVGUSA-N 1 1 468.645 4.707 1 0 JJAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCCc1csc3ccccc13)CC2 ZINC000028086940 563055510 /nfs/dbraw/zinc/05/55/10/563055510.db2.gz XBQXXZAIDXIILE-UHFFFAOYSA-N 1 1 466.647 4.800 1 0 JJAFMO CCNC(=O)c1ccc(C(c2cccc(NC(C)=O)c2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2cnc[nH]2)cc1 ZINC000028456128 563064070 /nfs/dbraw/zinc/06/40/70/563064070.db2.gz WVBJPZMHENFGRA-MKPDMIMOSA-N 1 1 483.616 4.747 1 0 JJAFMO CCNC(=O)c1ccc(C(c2cccc(NC(C)=O)c2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2c[nH]cn2)cc1 ZINC000028456128 563064072 /nfs/dbraw/zinc/06/40/72/563064072.db2.gz WVBJPZMHENFGRA-MKPDMIMOSA-N 1 1 483.616 4.747 1 0 JJAFMO CCNC(=O)c1ccc(C(c2cccc(NC(C)=O)c2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2c[nH]cn2)cc1 ZINC000028456128 563064074 /nfs/dbraw/zinc/06/40/74/563064074.db2.gz WVBJPZMHENFGRA-MKPDMIMOSA-N 1 1 483.616 4.747 1 0 JJAFMO Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CC[NH+](C)CC4)c4[nH]nc(N)c43)cc2)c1 ZINC000028604310 563071526 /nfs/dbraw/zinc/07/15/26/563071526.db2.gz ZWLPFMJOMZEBOD-UHFFFAOYSA-N 1 1 469.593 4.512 1 0 JJAFMO COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818127 563080057 /nfs/dbraw/zinc/08/00/57/563080057.db2.gz JVDZRGDMEHJMLV-NDEPHWFRSA-N 1 1 487.644 4.569 1 0 JJAFMO COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818127 563080059 /nfs/dbraw/zinc/08/00/59/563080059.db2.gz JVDZRGDMEHJMLV-NDEPHWFRSA-N 1 1 487.644 4.569 1 0 JJAFMO Clc1ccc2c(NCCNCc3nc(Cc4ccccc4)c(N4CCOCC4)o3)cc[nH+]c2c1 ZINC000028824116 563081840 /nfs/dbraw/zinc/08/18/40/563081840.db2.gz UORONXKRMTUJAG-UHFFFAOYSA-N 1 1 477.996 4.505 1 0 JJAFMO C[NH+]1CCN(Cc2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1 ZINC000028879204 563084652 /nfs/dbraw/zinc/08/46/52/563084652.db2.gz IYUXAJHPXXWFQO-DEOSSOPVSA-N 1 1 483.616 4.895 1 0 JJAFMO CC[C@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@H+]1C ZINC000028953890 563088116 /nfs/dbraw/zinc/08/81/16/563088116.db2.gz SIDVBQDFMHLOEZ-CPJSRVTESA-N 1 1 475.637 4.723 1 0 JJAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[N@H+]2CC(c3ccccc3)(c3ccccc3)C[C@@H]2C1 ZINC000029462375 563103853 /nfs/dbraw/zinc/10/38/53/563103853.db2.gz FKDOUOQXDBGJMU-VXKWHMMOSA-N 1 1 476.020 4.884 1 0 JJAFMO COc1cc2c(cc1OC)[C@@H](Cc1ccc(C)c(C)c1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000034310054 563113043 /nfs/dbraw/zinc/11/30/43/563113043.db2.gz CICZEQONYJJENP-AREMUKBSSA-N 1 1 458.602 4.779 1 0 JJAFMO COc1cc2c(cc1OC)[C@@H](Cc1ccc(C)c(C)c1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000034310054 563113045 /nfs/dbraw/zinc/11/30/45/563113045.db2.gz CICZEQONYJJENP-AREMUKBSSA-N 1 1 458.602 4.779 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C ZINC000034481396 563113734 /nfs/dbraw/zinc/11/37/34/563113734.db2.gz MLHRKLZCJRKSHO-UTKZUKDTSA-N 1 1 463.529 4.553 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C ZINC000034587425 563113856 /nfs/dbraw/zinc/11/38/56/563113856.db2.gz BYFBIHGWAJPFIB-YCRPNKLZSA-N 1 1 481.519 4.692 1 0 JJAFMO COc1ccc([C@@H](c2nnnn2-c2c(C)cccc2C)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000034632111 563114137 /nfs/dbraw/zinc/11/41/37/563114137.db2.gz FQYCQBMKUMFSBZ-ISXPZDICSA-N 1 1 494.643 4.708 3 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801038 563115442 /nfs/dbraw/zinc/11/54/42/563115442.db2.gz LLOLAUBGIFBYRO-IBGZPJMESA-N 1 1 453.533 4.583 1 0 JJAFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]([NH2+]CCN1CCCC1)c1ccccc1 ZINC000034804166 563116448 /nfs/dbraw/zinc/11/64/48/563116448.db2.gz ILRUSZMEABXELI-FQEVSTJZSA-N 1 1 473.461 4.767 1 0 JJAFMO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[N@H+]1CC[C@@H](Oc2cccc(O)c2)C1 ZINC000034984451 563117731 /nfs/dbraw/zinc/11/77/31/563117731.db2.gz OGDKFVQZFIMTCJ-AREMUKBSSA-N 1 1 458.602 4.876 1 0 JJAFMO Cc1nc2ccccc2n1C1C[C@@H]2COC[C@H](C1)[N@H+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1 ZINC000035952745 563121561 /nfs/dbraw/zinc/12/15/61/563121561.db2.gz PIYDNEWDZZFKKO-VGPBXHGJSA-N 1 1 472.633 4.797 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3)c3ccccc32)CC1 ZINC000036089353 563122023 /nfs/dbraw/zinc/12/20/23/563122023.db2.gz VKFAOBDNOUTZCC-UHFFFAOYSA-N 1 1 463.944 4.601 1 0 JJAFMO CC[C@H](C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000038151880 563132391 /nfs/dbraw/zinc/13/23/91/563132391.db2.gz IZLUVSQTZJGTNY-KZTGRRRASA-N 1 1 452.639 4.861 1 0 JJAFMO COc1cc2c(cc1OC)[C@H](Cc1ccccc1)[N@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000038281246 563133732 /nfs/dbraw/zinc/13/37/32/563133732.db2.gz AOHGDIAKNFOWEK-FTJBHMTQSA-N 1 1 456.586 4.649 1 0 JJAFMO COc1cc2c(cc1OC)[C@H](Cc1ccccc1)[N@@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000038281246 563133733 /nfs/dbraw/zinc/13/37/33/563133733.db2.gz AOHGDIAKNFOWEK-FTJBHMTQSA-N 1 1 456.586 4.649 1 0 JJAFMO Cc1cc(NC(=O)C[NH+]2CCCCC2)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2n1 ZINC000040379484 563137202 /nfs/dbraw/zinc/13/72/02/563137202.db2.gz KFYVILMYZIEDRB-UHFFFAOYSA-N 1 1 451.958 4.687 1 0 JJAFMO CCC[N@@H+](C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1 ZINC000040394291 563138666 /nfs/dbraw/zinc/13/86/66/563138666.db2.gz XIRBBABZYUQIMH-QFIPXVFZSA-N 1 1 461.614 4.529 1 0 JJAFMO COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040403723 563139781 /nfs/dbraw/zinc/13/97/81/563139781.db2.gz CNRASBPTPOATLU-CTZUUEIXSA-N 1 1 482.624 4.685 1 0 JJAFMO C[N@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413729 563141177 /nfs/dbraw/zinc/14/11/77/563141177.db2.gz XWVPAMSXCIHGDF-ROUUACIJSA-N 1 1 482.839 4.734 1 0 JJAFMO Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CCCCC2)CC[C@]314 ZINC000040449677 563143951 /nfs/dbraw/zinc/14/39/51/563143951.db2.gz BUCQPZTYYWJXTA-HYJYBNJOSA-N 1 1 456.586 4.743 1 0 JJAFMO Oc1cccc2c1C[C@@H]1CCC[N@@H+](CCN3CCN(c4cccc(Cl)c4Cl)CC3)[C@H]1C2 ZINC000040847887 563149431 /nfs/dbraw/zinc/14/94/31/563149431.db2.gz FGHCYRVZNIWGCZ-CVDCTZTESA-N 1 1 460.449 4.700 1 0 JJAFMO Cc1cc(C2CC[NH+](C)CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000040865718 563150998 /nfs/dbraw/zinc/15/09/98/563150998.db2.gz RNSWXWFQTKBNOT-HSZRJFAPSA-N 1 1 492.023 4.835 1 0 JJAFMO Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(N4CCN(C)CC4)c3)CC2)n1 ZINC000040865788 563151022 /nfs/dbraw/zinc/15/10/22/563151022.db2.gz IKXHHGPRLBEKBE-UHFFFAOYSA-N 1 1 458.650 4.629 1 0 JJAFMO CNC(=O)c1cc(Oc2ccc3c(c2)[nH+]c(Nc2ccccc2Br)n3C)ccn1 ZINC000040897280 563154109 /nfs/dbraw/zinc/15/41/09/563154109.db2.gz CZIWFHCZBYABCG-UHFFFAOYSA-N 1 1 452.312 4.626 1 0 JJAFMO COCCCN(Cc1ccccc1-c1ccc(CN2CC[NH+](C)CC2)cc1)C(=O)Cc1ccccc1 ZINC000040901048 563154741 /nfs/dbraw/zinc/15/47/41/563154741.db2.gz OHQXAECFYLQFIR-UHFFFAOYSA-N 1 1 485.672 4.709 1 0 JJAFMO CCCC[N@@H+](Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918820 563156378 /nfs/dbraw/zinc/15/63/78/563156378.db2.gz NSJSKUPUYUFOTI-JOCHJYFZSA-N 1 1 479.369 4.509 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3cccc(F)c31)CC1CC1)CO2 ZINC000040937031 563158205 /nfs/dbraw/zinc/15/82/05/563158205.db2.gz CDFCDFGLNNVGET-IBGZPJMESA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO CCNC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040939589 563158771 /nfs/dbraw/zinc/15/87/71/563158771.db2.gz QBSITFVJIIPBDQ-HXUWFJFHSA-N 1 1 467.560 4.987 1 0 in-vitro JJAFMO CN1CCC([N@@H+](Cc2ccc(N3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)nc2)C2CC2)CC1 ZINC000045168398 563173693 /nfs/dbraw/zinc/17/36/93/563173693.db2.gz JECANNGFEFOKEE-UHFFFAOYSA-N 1 1 493.099 4.597 1 0 JJAFMO COc1ccc(CNc2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3[nH+]2)cc1OC ZINC000045187759 563174558 /nfs/dbraw/zinc/17/45/58/563174558.db2.gz JVKBGQVTTMNULL-UHFFFAOYSA-N 1 1 474.561 4.931 1 0 JJAFMO CCOc1ccc(NC(=O)c2ccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045189498 563175176 /nfs/dbraw/zinc/17/51/76/563175176.db2.gz ACOITCISEHYNEA-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1ccc(NC(=O)c2ccc(CN3CCC[N@H+](Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045189498 563175177 /nfs/dbraw/zinc/17/51/77/563175177.db2.gz ACOITCISEHYNEA-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1ccc(NC(=O)c2ccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045189498 563175178 /nfs/dbraw/zinc/17/51/78/563175178.db2.gz ACOITCISEHYNEA-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO O=C(Nc1cccc(CN2CCC[N@H+](Cc3ccc(O)cc3)CC2)c1)c1cc(F)cc(F)c1 ZINC000045193298 563176671 /nfs/dbraw/zinc/17/66/71/563176671.db2.gz IBNRYRZHCBFSCY-UHFFFAOYSA-N 1 1 451.517 4.631 1 0 JJAFMO O=C(Nc1cccc(C[N@H+]2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cc(F)cc(F)c1 ZINC000045193298 563176672 /nfs/dbraw/zinc/17/66/72/563176672.db2.gz IBNRYRZHCBFSCY-UHFFFAOYSA-N 1 1 451.517 4.631 1 0 JJAFMO O=C(Nc1cccc(C[N@@H+]2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cc(F)cc(F)c1 ZINC000045193298 563176673 /nfs/dbraw/zinc/17/66/73/563176673.db2.gz IBNRYRZHCBFSCY-UHFFFAOYSA-N 1 1 451.517 4.631 1 0 JJAFMO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@@H](C)[N@@H+](C)C[C@@H]1C ZINC000045193673 563176770 /nfs/dbraw/zinc/17/67/70/563176770.db2.gz PCBUCYJGAZFAEG-ZSYDWCBBSA-N 1 1 479.452 4.549 1 0 JJAFMO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCC[N@@H+]1C[C@@H](C)N(C)C[C@@H]1C ZINC000045193673 563176771 /nfs/dbraw/zinc/17/67/71/563176771.db2.gz PCBUCYJGAZFAEG-ZSYDWCBBSA-N 1 1 479.452 4.549 1 0 JJAFMO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCC[N@H+]1C[C@@H](C)N(C)C[C@@H]1C ZINC000045193673 563176772 /nfs/dbraw/zinc/17/67/72/563176772.db2.gz PCBUCYJGAZFAEG-ZSYDWCBBSA-N 1 1 479.452 4.549 1 0 JJAFMO COc1ccc(C[N@H+]2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl ZINC000045194784 563177310 /nfs/dbraw/zinc/17/73/10/563177310.db2.gz HSDQGCQDDMYHRS-FQEVSTJZSA-N 1 1 466.969 4.534 1 0 JJAFMO O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1cc[nH+]c(NCCc2ccccc2)n1 ZINC000045201738 563178304 /nfs/dbraw/zinc/17/83/04/563178304.db2.gz YMCNDMGXNRTWMD-QHCPKHFHSA-N 1 1 457.603 4.532 1 0 JJAFMO O=C(NCc1ccc(Cl)cc1)c1ccc(C[N@@H+]2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045202514 563178689 /nfs/dbraw/zinc/17/86/89/563178689.db2.gz RJBZFUVXLROVEV-UHFFFAOYSA-N 1 1 464.009 4.684 1 0 JJAFMO O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCC[N@@H+](Cc3cccc(O)c3)CC2)cc1 ZINC000045202514 563178690 /nfs/dbraw/zinc/17/86/90/563178690.db2.gz RJBZFUVXLROVEV-UHFFFAOYSA-N 1 1 464.009 4.684 1 0 JJAFMO O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCC[N@H+](Cc3cccc(O)c3)CC2)cc1 ZINC000045202514 563178691 /nfs/dbraw/zinc/17/86/91/563178691.db2.gz RJBZFUVXLROVEV-UHFFFAOYSA-N 1 1 464.009 4.684 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 ZINC000045210964 563179470 /nfs/dbraw/zinc/17/94/70/563179470.db2.gz ZAOCKMYTBVSBCS-IBGZPJMESA-N 1 1 471.580 4.858 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045230715 563181239 /nfs/dbraw/zinc/18/12/39/563181239.db2.gz UCFOPVZKMXSJCA-HXUWFJFHSA-N 1 1 453.590 4.719 1 0 JJAFMO O=C(NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1)[C@H]1Cc2ccccc2CN1 ZINC000045324855 563189262 /nfs/dbraw/zinc/18/92/62/563189262.db2.gz KXHKMEGEQMJUFR-CXBZOWBPSA-N 1 1 470.661 4.737 1 0 JJAFMO Cc1cccc2nc(-c3ccc(-c4cccc(C[NH2+]CCNC(=O)c5ccnn5C)c4)s3)[nH]c21 ZINC000045334878 563189750 /nfs/dbraw/zinc/18/97/50/563189750.db2.gz PKAYYGYPMRLYON-UHFFFAOYSA-N 1 1 470.602 4.520 1 0 JJAFMO O=S(=O)(c1ccc(F)cc1)N(CCC[NH+]1CCN(c2ccccc2)CC1)CC1CCCCC1 ZINC000045371167 563193780 /nfs/dbraw/zinc/19/37/80/563193780.db2.gz OEOUVICYBFVIJH-UHFFFAOYSA-N 1 1 473.658 4.609 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C ZINC000049785853 563203854 /nfs/dbraw/zinc/20/38/54/563203854.db2.gz VLGWIPCXNBQWLT-BTYIYWSLSA-N 1 1 481.519 4.692 1 0 JJAFMO C[C@](O)(COc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000055211366 563206054 /nfs/dbraw/zinc/20/60/54/563206054.db2.gz SRJFISYAXWMIHE-NDEPHWFRSA-N 1 1 473.548 4.897 1 0 JJAFMO C[C@](O)(COc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000055211366 563206055 /nfs/dbraw/zinc/20/60/55/563206055.db2.gz SRJFISYAXWMIHE-NDEPHWFRSA-N 1 1 473.548 4.897 1 0 JJAFMO COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000058534414 563206932 /nfs/dbraw/zinc/20/69/32/563206932.db2.gz MDSHXUNGGPYAOM-UHSDMLCYSA-N 1 1 491.672 4.507 1 0 JJAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000058635381 563208500 /nfs/dbraw/zinc/20/85/00/563208500.db2.gz GFAFVTUFNWNKLJ-PKTZIBPZSA-N 1 1 477.026 4.802 1 0 JJAFMO CC(=O)Nc1ccc(CN(C)c2c(C)[nH+]c3ccc(C(=O)N(C)Cc4ccccc4)cn32)cc1 ZINC000061906927 563210565 /nfs/dbraw/zinc/21/05/65/563210565.db2.gz BAMONSWEYOWTFT-UHFFFAOYSA-N 1 1 455.562 4.510 3 0 JJAFMO CCCCC[C@@H](C[C@@H](CCc1cc(Cc2cc[nH+]c(N)c2)c(O)c(OC)c1)OC(C)=O)OC(C)=O ZINC000085629529 291541460 /nfs/dbraw/zinc/54/14/60/291541460.db2.gz IAYLUJZJXDRKDQ-BJKOFHAPSA-N 1 1 486.609 4.735 1 0 biogenic,in-vitro JJAFMO CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC4=C(C)[C@@H]([C@@H](C)[C@@H]5[C@H](O)C[C@@H](C)C[N@H+]5C)CC[C@H]4[C@@H]3C[C@@H](O)[C@H]2C1 ZINC000070454890 560047907 /nfs/dbraw/zinc/04/79/07/560047907.db2.gz ZJZZCSLJPWOLEJ-KKKQVGIFSA-N 1 1 487.725 4.805 1 0 biogenic,in-vitro JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)[C@H]5C=CC[C@@H](C)C5)[N@@H+]4C3)[C@H]2[C@@H]1C ZINC000085532419 560072851 /nfs/dbraw/zinc/07/28/51/560072851.db2.gz HMOUHSVZBKUVCE-ZYKMYTFUSA-N 1 1 479.617 4.598 1 0 biogenic,in-vitro JJAFMO Cc1oc(-c2ccccc2C)nc1CN1CCC(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000004034707 562931894 /nfs/dbraw/zinc/93/18/94/562931894.db2.gz MRHJNIMUABLZHR-NHCUHLMSSA-N 1 1 466.670 4.655 3 0 JJAFMO Cc1oc(-c2ccccc2C)nc1CN1CCC(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000004034705 562931910 /nfs/dbraw/zinc/93/19/10/562931910.db2.gz MRHJNIMUABLZHR-OYRHEFFESA-N 1 1 466.670 4.655 3 0 JJAFMO Cc1oc(-c2ccccc2C)nc1CN1CCC(C(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000004034705 562931912 /nfs/dbraw/zinc/93/19/12/562931912.db2.gz MRHJNIMUABLZHR-OYRHEFFESA-N 1 1 466.670 4.655 3 0 JJAFMO Cc1oc(-c2ccccc2C)nc1CN1CCC(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000004034706 562931939 /nfs/dbraw/zinc/93/19/39/562931939.db2.gz MRHJNIMUABLZHR-SFTDATJTSA-N 1 1 466.670 4.655 3 0 JJAFMO Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000009731733 562956829 /nfs/dbraw/zinc/95/68/29/562956829.db2.gz BIMKBNAHNNPTBJ-LJQANCHMSA-N 1 1 473.061 4.754 3 0 JJAFMO Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC000009731733 562956830 /nfs/dbraw/zinc/95/68/30/562956830.db2.gz BIMKBNAHNNPTBJ-LJQANCHMSA-N 1 1 473.061 4.754 3 0 JJAFMO CC(C)c1ccccc1OC[C@@H](O)C[N@@H+](C[C@@H](O)COc1cccc2ccccc21)C(C)C ZINC000012631554 562960748 /nfs/dbraw/zinc/96/07/48/562960748.db2.gz MMRZDJRHCVDJCD-BJKOFHAPSA-N 1 1 451.607 4.853 3 0 JJAFMO COc1cc2[nH+]ncc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC ZINC000013528866 562971997 /nfs/dbraw/zinc/97/19/97/562971997.db2.gz PUMFWKTWUXCNSE-UHFFFAOYSA-N 1 1 485.544 4.793 1 0 JJAFMO C[N@H+]1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013607587 562979005 /nfs/dbraw/zinc/97/90/05/562979005.db2.gz XHCMMJPZXZJLCC-INIZCTEOSA-N 1 1 453.486 4.504 1 0 JJAFMO CCC[N@H+]1CCC[C@]12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2 ZINC000013759912 562989388 /nfs/dbraw/zinc/98/93/88/562989388.db2.gz CVBMSXGNWVNTDT-NDEPHWFRSA-N 1 1 468.638 4.735 1 0 JJAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)N(S(=O)(=O)C(F)(F)F)CC2 ZINC000013761436 562989886 /nfs/dbraw/zinc/98/98/86/562989886.db2.gz DCIMPQWBCMLPKX-IBGZPJMESA-N 1 1 482.568 4.502 1 0 JJAFMO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(C[NH2+]Cc2cccc(-c3cnco3)n2)CC1 ZINC000013797257 562993341 /nfs/dbraw/zinc/99/33/41/562993341.db2.gz IWSQYCLFGIYRMU-UHFFFAOYSA-N 1 1 463.340 4.778 1 0 JJAFMO COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CC[N@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924577 563017395 /nfs/dbraw/zinc/01/73/95/563017395.db2.gz DZFNPOZRQHNAAX-RTWAWAEBSA-N 1 1 456.652 4.928 1 0 JJAFMO O[C@H](CNc1ccccc1)C[NH+]1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926440 563017651 /nfs/dbraw/zinc/01/76/51/563017651.db2.gz NJFCKKCVEJMXRS-HHHXNRCGSA-N 1 1 465.588 4.577 1 0 JJAFMO OCCN1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926972 563017753 /nfs/dbraw/zinc/01/77/53/563017753.db2.gz MIEXKAHSIFKIOA-OAQYLSRUSA-N 1 1 476.461 4.592 1 0 JJAFMO OCC[NH+]1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926972 563017755 /nfs/dbraw/zinc/01/77/55/563017755.db2.gz MIEXKAHSIFKIOA-OAQYLSRUSA-N 1 1 476.461 4.592 1 0 JJAFMO O[C@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927613 563017883 /nfs/dbraw/zinc/01/78/83/563017883.db2.gz BHHJTFXBOFBIOD-HHHXNRCGSA-N 1 1 484.562 4.951 1 0 JJAFMO O=C(CCCN1CC[NH+](Cc2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21 ZINC000022940102 563019583 /nfs/dbraw/zinc/01/95/83/563019583.db2.gz NCSXQZRMVVURCU-UHFFFAOYSA-N 1 1 451.614 4.974 1 0 JJAFMO Fc1ccc([C@H]2C[C@@H]([NH+]3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940827 563019747 /nfs/dbraw/zinc/01/97/47/563019747.db2.gz ADJUKJVEVGOWPC-ISKFKSNPSA-N 1 1 473.061 4.665 1 0 JJAFMO Fc1ccc([C@H]2C[C@@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940827 563019748 /nfs/dbraw/zinc/01/97/48/563019748.db2.gz ADJUKJVEVGOWPC-ISKFKSNPSA-N 1 1 473.061 4.665 1 0 JJAFMO COc1ccc(C[N@H+]2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC ZINC000023338297 563020090 /nfs/dbraw/zinc/02/00/90/563020090.db2.gz RZJRFUOSHPUIEX-IBGZPJMESA-N 1 1 451.542 4.997 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661163 563032722 /nfs/dbraw/zinc/03/27/22/563032722.db2.gz ZCEXQVGRWXYTLW-RSXGOPAZSA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661163 563032724 /nfs/dbraw/zinc/03/27/24/563032724.db2.gz ZCEXQVGRWXYTLW-RSXGOPAZSA-N 1 1 485.047 4.819 1 0 JJAFMO CCOC(=O)c1c(Cn2cc[nH+]c2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027559717 563046684 /nfs/dbraw/zinc/04/66/84/563046684.db2.gz BXMOQEMCPHSVIB-UHFFFAOYSA-N 1 1 491.544 4.666 1 0 JJAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2c(Cl)c[nH]c21 ZINC000028003228 563054428 /nfs/dbraw/zinc/05/44/28/563054428.db2.gz YJBXXVZEYNUBTM-UHFFFAOYSA-N 1 1 467.957 4.618 1 0 JJAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524704 563067316 /nfs/dbraw/zinc/06/73/16/563067316.db2.gz KCKUPSFGTHKWRY-IYBDPMFKSA-N 1 1 479.518 4.514 1 0 JJAFMO CC(=O)N1CC[C@H](C)c2cc(F)cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)c21 ZINC000028528905 563068343 /nfs/dbraw/zinc/06/83/43/563068343.db2.gz BETWUWMSXSUSED-KRWDZBQOSA-N 1 1 452.599 4.660 1 0 JJAFMO C[C@@H]1CN([C@H](c2ccc3c(c2)C[NH+](CCC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[N@H+]1Cc1ccccc1 ZINC000028569086 563070287 /nfs/dbraw/zinc/07/02/87/563070287.db2.gz LWDBFMLELKVTQP-UDKTZTBJSA-N 1 1 499.655 4.867 1 0 JJAFMO C[C@@H]1CN([C@H](c2ccc3c(c2)C[N@@H+](CCC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[NH+]1Cc1ccccc1 ZINC000028569086 563070288 /nfs/dbraw/zinc/07/02/88/563070288.db2.gz LWDBFMLELKVTQP-UDKTZTBJSA-N 1 1 499.655 4.867 1 0 JJAFMO C[C@@H]1CN([C@H](c2ccc3c(c2)C[N@H+](CCC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[NH+]1Cc1ccccc1 ZINC000028569086 563070289 /nfs/dbraw/zinc/07/02/89/563070289.db2.gz LWDBFMLELKVTQP-UDKTZTBJSA-N 1 1 499.655 4.867 1 0 JJAFMO NCc1ncc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650299 563073767 /nfs/dbraw/zinc/07/37/67/563073767.db2.gz SJSUVBILNKORMJ-SFHVURJKSA-N 1 1 478.037 4.960 1 0 JJAFMO CCC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766165 563078651 /nfs/dbraw/zinc/07/86/51/563078651.db2.gz BZLCOWNANNAQCY-HSZRJFAPSA-N 1 1 455.595 4.919 1 0 JJAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2c(OC)ccc(OC)c2C1 ZINC000028766932 563078747 /nfs/dbraw/zinc/07/87/47/563078747.db2.gz WUNKBQUORQVFTI-FQEVSTJZSA-N 1 1 471.594 4.537 1 0 JJAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)c(OC)cc2C1 ZINC000028766619 563078817 /nfs/dbraw/zinc/07/88/17/563078817.db2.gz XZEJLMPKKLKAGH-JOCHJYFZSA-N 1 1 471.594 4.537 1 0 JJAFMO CC(C)[N@@H+]1CCC[C@@H](n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1 ZINC000028862384 563083280 /nfs/dbraw/zinc/08/32/80/563083280.db2.gz OAINFPLVHRTSJH-QGZVFWFLSA-N 1 1 462.413 4.677 1 0 JJAFMO CC(C)[N@H+]1CCC[C@@H](n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1 ZINC000028862384 563083281 /nfs/dbraw/zinc/08/32/81/563083281.db2.gz OAINFPLVHRTSJH-QGZVFWFLSA-N 1 1 462.413 4.677 1 0 JJAFMO CC(C)N1CC[NH+]([C@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 ZINC000028880831 563084741 /nfs/dbraw/zinc/08/47/41/563084741.db2.gz BEXPSWDCLXOHKK-QHCPKHFHSA-N 1 1 452.986 4.982 1 0 JJAFMO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[N@@H+](C)Cc1cc(C)no1)c1ccccc1 ZINC000028953407 563087907 /nfs/dbraw/zinc/08/79/07/563087907.db2.gz AEVUQVQJMYYUSL-SANMLTNESA-N 1 1 466.532 4.876 1 0 JJAFMO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[N@H+](C)Cc1cc(C)no1)c1ccccc1 ZINC000028953407 563087908 /nfs/dbraw/zinc/08/79/08/563087908.db2.gz AEVUQVQJMYYUSL-SANMLTNESA-N 1 1 466.532 4.876 1 0 JJAFMO COc1ccc(C[N@H+]2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960532 563088818 /nfs/dbraw/zinc/08/88/18/563088818.db2.gz CRVCITSXFARUFK-HXUWFJFHSA-N 1 1 470.573 4.628 1 0 JJAFMO C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1ccc(C)[nH+]c1N ZINC000028976193 563090221 /nfs/dbraw/zinc/09/02/21/563090221.db2.gz XGIWXNSNFQGLHK-GFMRDNFCSA-N 1 1 489.597 4.983 1 0 JJAFMO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCc4nc[nH]n4)cc3)nc2n1 ZINC000028980016 563090440 /nfs/dbraw/zinc/09/04/40/563090440.db2.gz KDUCDPQJPZCUHG-UHFFFAOYSA-N 1 1 453.575 4.531 1 0 JJAFMO CCc1nc2ccc3c(c2s1)CC[N@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029127441 563095599 /nfs/dbraw/zinc/09/55/99/563095599.db2.gz VCXXQIVAVCLUOT-UHFFFAOYSA-N 1 1 468.652 4.534 1 0 JJAFMO Cc1ccn2c(c1)nc1c2CC[N@@H+](CCCSc2nnc(-c3cccc4nc(C)ccc43)n2C)CC1 ZINC000029127384 563095691 /nfs/dbraw/zinc/09/56/91/563095691.db2.gz NAFIXABLSKOHPB-UHFFFAOYSA-N 1 1 497.672 4.878 1 0 JJAFMO CO[C@@H]1C[N@@H+](C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21 ZINC000029129085 563096636 /nfs/dbraw/zinc/09/66/36/563096636.db2.gz LZBZURMZSQMQEB-KPGYKUMBSA-N 1 1 474.649 4.924 1 0 JJAFMO CC[NH+](CC)CCCNC[C@@H](O)COc1ccc([C@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131590 563097189 /nfs/dbraw/zinc/09/71/89/563097189.db2.gz SAJNFOCAPAOFHO-UFHPHHKVSA-N 1 1 482.690 4.998 1 0 JJAFMO CC[NH+](CC)CCCNC[C@H](O)COc1ccc([C@@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131596 563097247 /nfs/dbraw/zinc/09/72/47/563097247.db2.gz SAJNFOCAPAOFHO-CUBQBAPOSA-N 1 1 482.690 4.998 1 0 JJAFMO Cc1ccc2c(ccc3c2O[C@@H](C[NH+]2CCN(c4ccc5cc(Cl)ccc5n4)CC2)CO3)n1 ZINC000034013836 563111701 /nfs/dbraw/zinc/11/17/01/563111701.db2.gz OEVHERIIGGKABX-FQEVSTJZSA-N 1 1 460.965 4.707 1 0 JJAFMO COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C[NH3+])o2)c2ccc(C(F)(F)F)nc12 ZINC000034663134 563114622 /nfs/dbraw/zinc/11/46/22/563114622.db2.gz ZRNIZULKPGNHJB-UHFFFAOYSA-N 1 1 492.404 4.584 1 0 JJAFMO Cc1cc(C[NH2+]C[C@@H]2CCCN3CCCC[C@H]23)c(C)n1Nc1ccnc2cc(Cl)ccc21 ZINC000034894471 563117436 /nfs/dbraw/zinc/11/74/36/563117436.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 1 1 452.046 4.958 1 0 JJAFMO COc1ccc2c(c1)CC[C@@H](N(CCC[NH+]1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 ZINC000035936379 563121396 /nfs/dbraw/zinc/12/13/96/563121396.db2.gz MGAPZDHHWGSFIH-JOCHJYFZSA-N 1 1 489.035 4.517 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccsc3)c3ccccc32)CC1 ZINC000036089461 563122011 /nfs/dbraw/zinc/12/20/11/563122011.db2.gz GADJREFUWACGBC-UHFFFAOYSA-N 1 1 451.983 4.524 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCc3ccccc3)c3ccccc32)CC1 ZINC000036089421 563122038 /nfs/dbraw/zinc/12/20/38/563122038.db2.gz QAFWRHMUHQYYGU-UHFFFAOYSA-N 1 1 474.008 4.781 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3F)c3ccccc32)CC1 ZINC000036089368 563122044 /nfs/dbraw/zinc/12/20/44/563122044.db2.gz YPMXEBRQAPTSOE-UHFFFAOYSA-N 1 1 481.934 4.740 1 0 JJAFMO O=C(NCc1cccc2cc(C[N@@H+]3CC[C@H](O)C3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270583 563125135 /nfs/dbraw/zinc/12/51/35/563125135.db2.gz WWFPLTOOWLSMHH-SANMLTNESA-N 1 1 455.533 4.538 1 0 JJAFMO C[N@@H+](CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324271 563125793 /nfs/dbraw/zinc/12/57/93/563125793.db2.gz GUZKLWUGCGHFHH-DYXWJJEUSA-N 1 1 474.445 4.973 1 0 JJAFMO CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040413829 563141150 /nfs/dbraw/zinc/14/11/50/563141150.db2.gz OTXUBSZPNKGDKE-UHFFFAOYSA-N 1 1 488.419 4.923 1 0 JJAFMO C[NH+]1CCN(C[C@@H](c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c2ccccc2)CC1 ZINC000040466883 563144340 /nfs/dbraw/zinc/14/43/40/563144340.db2.gz RESQPLHBENEFJO-RUZDIDTESA-N 1 1 497.046 4.651 1 0 JJAFMO CN(C)CC[NH2+][C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000040566915 563145854 /nfs/dbraw/zinc/14/58/54/563145854.db2.gz QGBDSFBTRVNBKO-SFHVURJKSA-N 1 1 481.868 4.886 1 0 JJAFMO CN(C)CC[NH2+][C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000040566916 563145847 /nfs/dbraw/zinc/14/58/47/563145847.db2.gz QGBDSFBTRVNBKO-GOSISDBHSA-N 1 1 481.868 4.886 1 0 JJAFMO C[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1 ZINC000040877944 563152655 /nfs/dbraw/zinc/15/26/55/563152655.db2.gz XLNMHVBRWVMJDC-ZRZAMGCNSA-N 1 1 457.618 4.573 1 0 JJAFMO C[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1 ZINC000040877944 563152656 /nfs/dbraw/zinc/15/26/56/563152656.db2.gz XLNMHVBRWVMJDC-ZRZAMGCNSA-N 1 1 457.618 4.573 1 0 JJAFMO CCC[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918614 563156386 /nfs/dbraw/zinc/15/63/86/563156386.db2.gz OQGAPUUSPDEYSK-NRFANRHFSA-N 1 1 455.336 4.663 1 0 JJAFMO Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1-c1ccc2[nH]c(=O)ccc2c1 ZINC000040973625 563161557 /nfs/dbraw/zinc/16/15/57/563161557.db2.gz PMVXZCCMMGCYLP-UHFFFAOYSA-N 1 1 466.585 4.503 1 0 JJAFMO O=C(C=C1CCN(C(=O)c2cccc(F)c2)CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043018041 563164739 /nfs/dbraw/zinc/16/47/39/563164739.db2.gz GEODVCGLPKOYSN-HHHXNRCGSA-N 1 1 489.566 4.671 1 0 JJAFMO O=C(C=C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043080508 563167091 /nfs/dbraw/zinc/16/70/91/563167091.db2.gz UVLJMOWGODVTHE-HHHXNRCGSA-N 1 1 471.576 4.532 1 0 JJAFMO CC(C)[N@@H+](C)C/C=C/C(=O)N1CCc2c(oc3ncnc(Nc4ccc(F)c(Cl)c4)c32)C1 ZINC000043203719 563168676 /nfs/dbraw/zinc/16/86/76/563168676.db2.gz KKAZCEHVMNTCEU-SNAWJCMRSA-N 1 1 457.937 4.540 1 0 JJAFMO O=C1COC2(CN1C[C@@H]1CC[N@H+](Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045166855 563172871 /nfs/dbraw/zinc/17/28/71/563172871.db2.gz WWDDUSKSXZRBGX-HXUWFJFHSA-N 1 1 474.988 4.651 1 0 JJAFMO COc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCc1csc(-c2ccc(Cl)cc2)n1 ZINC000045195335 563177392 /nfs/dbraw/zinc/17/73/92/563177392.db2.gz REGWOKKHCCGGPW-UHFFFAOYSA-N 1 1 453.955 4.596 1 0 JJAFMO Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCC[NH+]1CCCC1 ZINC000045210250 563179341 /nfs/dbraw/zinc/17/93/41/563179341.db2.gz HMJHZMMIZJQXQZ-NRFANRHFSA-N 1 1 476.448 4.781 1 0 JJAFMO CCCCC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 ZINC000045228904 563180555 /nfs/dbraw/zinc/18/05/55/563180555.db2.gz SOTLNERHSXRFBK-OAQYLSRUSA-N 1 1 497.583 4.891 1 0 JJAFMO COCC[NH+]1CCC(C[NH2+]CC(C)(C)c2nc(-c3ccc(Cl)c([O-])c3)c(-c3ccncc3)[nH]2)CC1 ZINC000045229997 563181126 /nfs/dbraw/zinc/18/11/26/563181126.db2.gz AQTPKGGCHYEKGA-UHFFFAOYSA-N 1 1 498.071 4.723 1 0 JJAFMO COCC[NH+]1CCC(C[NH2+]CC(C)(C)c2nc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)[nH]2)CC1 ZINC000045229997 563181127 /nfs/dbraw/zinc/18/11/27/563181127.db2.gz AQTPKGGCHYEKGA-UHFFFAOYSA-N 1 1 498.071 4.723 1 0 JJAFMO CCCCC[N@H+]1CCC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045231135 563181387 /nfs/dbraw/zinc/18/13/87/563181387.db2.gz RWFCGHLDAASRLC-OAQYLSRUSA-N 1 1 497.583 4.891 1 0 JJAFMO COc1ccc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CC[N@H+](C)CC4)cc2)cc1 ZINC000045302912 563186812 /nfs/dbraw/zinc/18/68/12/563186812.db2.gz YOWNVRCVPXTYHF-UHFFFAOYSA-N 1 1 480.630 4.981 1 0 JJAFMO COc1ccc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CC[N@@H+](C)CC4)cc2)cc1 ZINC000045302912 563186813 /nfs/dbraw/zinc/18/68/13/563186813.db2.gz YOWNVRCVPXTYHF-UHFFFAOYSA-N 1 1 480.630 4.981 1 0 JJAFMO C[C@@H]1CCCC[N@H+]1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 ZINC000045320867 563188080 /nfs/dbraw/zinc/18/80/80/563188080.db2.gz GJFZWCUXXYOOFP-HSZRJFAPSA-N 1 1 486.664 4.738 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 ZINC000045323726 563188919 /nfs/dbraw/zinc/18/89/19/563188919.db2.gz VPHRWCKBVFDAAI-IBGZPJMESA-N 1 1 471.580 4.858 1 0 JJAFMO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C1 ZINC000049793834 563204016 /nfs/dbraw/zinc/20/40/16/563204016.db2.gz HZRBQOVFGXEZMI-IARZGTGTSA-N 1 1 481.640 4.869 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000058543028 563207221 /nfs/dbraw/zinc/20/72/21/563207221.db2.gz HFPMSLYRJZWXDH-SJQTYIEFSA-N 1 1 457.614 4.859 1 0 JJAFMO c1ccc(Cn2nnnc2[C@@H](c2ccc(Oc3ccccn3)cc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058592833 563208242 /nfs/dbraw/zinc/20/82/42/563208242.db2.gz TWZYVGSVLWFPII-MUUNZHRXSA-N 1 1 495.631 4.558 1 0 JJAFMO C[N@H+]1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c32)C1 ZINC000059125343 563208836 /nfs/dbraw/zinc/20/88/36/563208836.db2.gz IHAMQXNCAXXWHB-ZKKXHLJNSA-N 1 1 471.989 4.763 1 0 JJAFMO C[C@@]1(C(=O)NCc2ccccc2Br)CC[N@@H+]1Cc1ccc(-c2ccccn2)cc1 ZINC000061896425 563209808 /nfs/dbraw/zinc/20/98/08/563209808.db2.gz YPPXHEMMEXMJPQ-DEOSSOPVSA-N 1 1 450.380 4.792 3 0 JJAFMO C[C@@]1(C(=O)NCc2ccccc2Br)CC[N@H+]1Cc1ccc(-c2ccccn2)cc1 ZINC000061896425 563209809 /nfs/dbraw/zinc/20/98/09/563209809.db2.gz YPPXHEMMEXMJPQ-DEOSSOPVSA-N 1 1 450.380 4.792 3 0 JJAFMO CCc1[nH+]c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(C)CCCc1ccccc1 ZINC000061907352 563210643 /nfs/dbraw/zinc/21/06/43/563210643.db2.gz KQERIACLYVKPLT-UHFFFAOYSA-N 1 1 481.644 4.928 3 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C ZINC000138490608 581093319 /nfs/dbraw/zinc/09/33/19/581093319.db2.gz BYFBIHGWAJPFIB-VFNWGFHPSA-N 1 1 481.519 4.692 1 0 JJAFMO CC[C@H]1CCCC[N@H+]1CC(=O)N1CCCc2c3cc(OCc4ccccc4)ccc3oc(=O)c21 ZINC000008590038 523017254 /nfs/dbraw/zinc/01/72/54/523017254.db2.gz LZFDXUZRNOQSES-NRFANRHFSA-N 1 1 460.574 4.916 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000003941910 562930411 /nfs/dbraw/zinc/93/04/11/562930411.db2.gz WRVDUHKCIPYGNZ-FQYQUSJJSA-N 1 1 486.999 4.807 1 0 JJAFMO CC(C)c1ccccc1OC[C@H](O)C[N@@H+](C[C@@H](O)COc1cccc2ccccc21)C(C)C ZINC000012631551 562960762 /nfs/dbraw/zinc/96/07/62/562960762.db2.gz MMRZDJRHCVDJCD-DNQXCXABSA-N 1 1 451.607 4.853 3 0 JJAFMO CC(=O)c1cccc(NC(=O)NCCC[N@@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2[C@@H](O)C(C)C)c1 ZINC000013443663 562963870 /nfs/dbraw/zinc/96/38/70/562963870.db2.gz RRNALAYMXGNJNS-MVNQZMKCSA-N 1 1 465.638 4.741 1 0 JJAFMO CCC[N@@H+](C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450771 562964626 /nfs/dbraw/zinc/96/46/26/562964626.db2.gz ZXQCDCRQPKJQFT-GBXCKJPGSA-N 1 1 492.538 4.660 1 0 JJAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c(-c2ccccc2)cn(Cc2ccccc2)c1[C@@H]3O5 ZINC000013472200 562965789 /nfs/dbraw/zinc/96/57/89/562965789.db2.gz MEJFDGHXWAVSFS-SSHYCOHZSA-N 1 1 490.603 4.828 1 0 JJAFMO O=CNc1cc(F)ccc1C(=O)CCC[N@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488004 562968113 /nfs/dbraw/zinc/96/81/13/562968113.db2.gz JPHKDUYQNMPCRA-UNMCSNQZSA-N 1 1 453.583 4.531 1 0 JJAFMO CO[C@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529096 562972020 /nfs/dbraw/zinc/97/20/20/562972020.db2.gz XCFPLLCIHJYTAQ-XTEPFMGCSA-N 1 1 478.608 4.708 1 0 JJAFMO CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529102 562972036 /nfs/dbraw/zinc/97/20/36/562972036.db2.gz XCFPLLCIHJYTAQ-IXCJQBJRSA-N 1 1 478.608 4.708 1 0 JJAFMO COc1cc(O)c([C@H](CC[N@H+]2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661435 562982334 /nfs/dbraw/zinc/98/23/34/562982334.db2.gz IAHVIMBCBUXBEG-YLJYHZDGSA-N 1 1 459.583 4.689 3 0 JJAFMO COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CC[NH2+]CC3)CC2)c1 ZINC000013686227 562984401 /nfs/dbraw/zinc/98/44/01/562984401.db2.gz DWMQJCAMZAGHHZ-UHFFFAOYSA-N 1 1 499.655 4.890 1 0 JJAFMO CCN(CC)c1nc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C ZINC000013797311 562993337 /nfs/dbraw/zinc/99/33/37/562993337.db2.gz ZXRDUXWLWTXVEO-UHFFFAOYSA-N 1 1 464.988 4.763 1 0 JJAFMO COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)c(C)n(CC[NH+]3CCOCC3)c21 ZINC000013817319 562996699 /nfs/dbraw/zinc/99/66/99/562996699.db2.gz ZKORURXUCODWEM-JOCHJYFZSA-N 1 1 455.643 4.625 1 0 JJAFMO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2[S@](=O)C[C@@H]2CCCC[C@H]21 ZINC000013820109 562997414 /nfs/dbraw/zinc/99/74/14/562997414.db2.gz BGTNIJGURDOMQB-IIXBHKKHSA-N 1 1 497.680 4.513 1 0 JJAFMO O=S1(=O)c2cccc3cccc(c23)N1CCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000013823492 562998029 /nfs/dbraw/zinc/99/80/29/562998029.db2.gz QLNUIKIYAAUUBG-UHFFFAOYSA-N 1 1 475.536 4.580 1 0 JJAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)CC1 ZINC000013827408 562998611 /nfs/dbraw/zinc/99/86/11/562998611.db2.gz MHFNGMXQUXDWPA-UHFFFAOYSA-N 1 1 469.589 4.925 1 0 JJAFMO COc1ccc(Cl)c(Nc2ncnc3cc(OCCC[NH+]4CCOCC4)cc(OC(C)C)c32)c1 ZINC000014949408 563007001 /nfs/dbraw/zinc/00/70/01/563007001.db2.gz BTKHYUXUOJGROG-UHFFFAOYSA-N 1 1 487.000 4.924 1 0 JJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c(F)cc(F)cc4Br)c3)cc12 ZINC000014961687 563008482 /nfs/dbraw/zinc/00/84/82/563008482.db2.gz BDYNXLQQBLVTRW-INIZCTEOSA-N 1 1 473.321 4.923 1 0 JJAFMO Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836432 563015302 /nfs/dbraw/zinc/01/53/02/563015302.db2.gz PKKSXBJQGKHNMO-FUHWJXTLSA-N 1 1 462.015 4.818 1 0 JJAFMO Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836432 563015304 /nfs/dbraw/zinc/01/53/04/563015304.db2.gz PKKSXBJQGKHNMO-FUHWJXTLSA-N 1 1 462.015 4.818 1 0 JJAFMO CCOC(=O)C[C@H](c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1)N1CC[NH+](C)CC1 ZINC000022936982 563019067 /nfs/dbraw/zinc/01/90/67/563019067.db2.gz PKGDQOJMIKNDOW-HSZRJFAPSA-N 1 1 495.645 4.736 1 0 JJAFMO O=C(OC[C@@H]1CCC[N@@H+](CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O ZINC000027194261 563041124 /nfs/dbraw/zinc/04/11/24/563041124.db2.gz AHRSQGNUSVEEMW-HSZRJFAPSA-N 1 1 482.580 4.989 1 0 JJAFMO O=C(OC[C@H]1CCC[N@@H+](CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O ZINC000027194267 563041181 /nfs/dbraw/zinc/04/11/81/563041181.db2.gz AHRSQGNUSVEEMW-QHCPKHFHSA-N 1 1 482.580 4.989 1 0 JJAFMO COc1ccc(CCC(=O)N[C@H](C[N@H+]2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1 ZINC000027564439 563047097 /nfs/dbraw/zinc/04/70/97/563047097.db2.gz QEDDIZFDHGNGLK-GGPAXRDESA-N 1 1 452.639 4.774 1 0 JJAFMO O=C(/C=C/c1cncc(F)c1)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027656722 563049234 /nfs/dbraw/zinc/04/92/34/563049234.db2.gz JCNMFOILUYLFQB-BUHFOSPRSA-N 1 1 472.608 4.538 1 0 JJAFMO CC[C@]12C=C(C(=O)OCCCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1[N@H+](CCC2)CC4 ZINC000027897884 563053097 /nfs/dbraw/zinc/05/30/97/563053097.db2.gz XMVFUDCJFRHXJE-RSXGOPAZSA-N 1 1 467.566 4.897 1 0 JJAFMO CC[C@]12C=C(C(=O)OCCCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1[N@@H+](CCC2)CC4 ZINC000027897884 563053098 /nfs/dbraw/zinc/05/30/98/563053098.db2.gz XMVFUDCJFRHXJE-RSXGOPAZSA-N 1 1 467.566 4.897 1 0 JJAFMO CC[NH2+][C@H](CO)Sc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O ZINC000028374308 563062569 /nfs/dbraw/zinc/06/25/69/563062569.db2.gz SHGKIRHJLVSHML-INIZCTEOSA-N 1 1 458.889 4.593 1 0 JJAFMO CN1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2cccc(F)c2)CC1 ZINC000028646186 563073307 /nfs/dbraw/zinc/07/33/07/563073307.db2.gz ZKAVTUCXDDRHAE-HKBQPEDESA-N 1 1 488.695 4.908 1 0 JJAFMO CN1CCN([C@@H](CN2CC[NH+](CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646136 563073371 /nfs/dbraw/zinc/07/33/71/563073371.db2.gz PIVDMSMJLUSDBT-HKBQPEDESA-N 1 1 488.695 4.908 1 0 JJAFMO CCC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028766167 563078665 /nfs/dbraw/zinc/07/86/65/563078665.db2.gz BZLCOWNANNAQCY-QHCPKHFHSA-N 1 1 455.595 4.919 1 0 JJAFMO COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818129 563079972 /nfs/dbraw/zinc/07/99/72/563079972.db2.gz JVDZRGDMEHJMLV-MUUNZHRXSA-N 1 1 487.644 4.569 1 0 JJAFMO COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818129 563079974 /nfs/dbraw/zinc/07/99/74/563079974.db2.gz JVDZRGDMEHJMLV-MUUNZHRXSA-N 1 1 487.644 4.569 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCCN1CCC[N@H+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028869723 563083982 /nfs/dbraw/zinc/08/39/82/563083982.db2.gz CZRAUIZNVBALPQ-UHFFFAOYSA-N 1 1 467.613 4.860 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCC[N@@H+]1CCCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028869723 563083983 /nfs/dbraw/zinc/08/39/83/563083983.db2.gz CZRAUIZNVBALPQ-UHFFFAOYSA-N 1 1 467.613 4.860 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCC[N@H+]1CCCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028869723 563083984 /nfs/dbraw/zinc/08/39/84/563083984.db2.gz CZRAUIZNVBALPQ-UHFFFAOYSA-N 1 1 467.613 4.860 1 0 JJAFMO CC(C)N1CCN(C(=O)c2ccc([C@@H](CC[NH+](C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000028892821 563085323 /nfs/dbraw/zinc/08/53/23/563085323.db2.gz IVJLIFNDWFYVMA-XMMPIXPASA-N 1 1 477.571 4.943 1 0 JJAFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038713 563090945 /nfs/dbraw/zinc/09/09/45/563090945.db2.gz MNZMPCHHDZNYHL-AYPBNUJASA-N 1 1 483.443 4.784 1 0 JJAFMO CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CC[N@@H+](C)C[C@H]21 ZINC000033858309 563111129 /nfs/dbraw/zinc/11/11/29/563111129.db2.gz CVDXFPBVOIERBH-JWQCQUIFSA-N 1 1 477.649 4.992 1 0 in-man JJAFMO COc1ccc([C@H](c2nnnn2-c2c(C)cccc2C)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000034632110 563114128 /nfs/dbraw/zinc/11/41/28/563114128.db2.gz FQYCQBMKUMFSBZ-ODNXPGINSA-N 1 1 494.643 4.708 3 0 JJAFMO Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4CC[NH+]3CCOCC3)cc2)c1 ZINC000035323415 563120089 /nfs/dbraw/zinc/12/00/89/563120089.db2.gz IOEOFPWILLIIMB-UHFFFAOYSA-N 1 1 470.577 4.570 1 0 JJAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1CCc2cc(O)ccc2C1 ZINC000035833809 563120703 /nfs/dbraw/zinc/12/07/03/563120703.db2.gz WXGDFQBKLWJZDU-ZDGQEMPXSA-N 1 1 464.650 4.643 1 0 JJAFMO CNC(=O)C[N@@H+]1CC[C@@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000036331817 563126267 /nfs/dbraw/zinc/12/62/67/563126267.db2.gz YURQMMUFTHDOOJ-OFAXGOBFSA-N 1 1 468.613 4.980 1 0 JJAFMO CNC(=O)C[N@H+]1CC[C@@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000036331817 563126268 /nfs/dbraw/zinc/12/62/68/563126268.db2.gz YURQMMUFTHDOOJ-OFAXGOBFSA-N 1 1 468.613 4.980 1 0 JJAFMO COc1ccc2c(c1)C[C@H](N(CCC[NH+]1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351923 563127178 /nfs/dbraw/zinc/12/71/78/563127178.db2.gz GIMYUPJVFIIFIM-JOCHJYFZSA-N 1 1 489.035 4.517 1 0 JJAFMO O=C1O[C@@H](COc2ccon2)CN1c1cc(F)c(C2=CC[N@H+](Cc3ccccc3)CC2)c(F)c1 ZINC000038401913 563134290 /nfs/dbraw/zinc/13/42/90/563134290.db2.gz DDIJQXQEXWWXTD-HXUWFJFHSA-N 1 1 467.472 4.646 1 0 JJAFMO O=C1O[C@@H](COc2ccon2)CN1c1cc(F)c(C2=CC[N@@H+](Cc3ccccc3)CC2)c(F)c1 ZINC000038401913 563134291 /nfs/dbraw/zinc/13/42/91/563134291.db2.gz DDIJQXQEXWWXTD-HXUWFJFHSA-N 1 1 467.472 4.646 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2 ZINC000040411377 563140793 /nfs/dbraw/zinc/14/07/93/563140793.db2.gz RTBRYAGVXCGXOY-HXUWFJFHSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO C[C@@H](NC(=O)[C@@H]([NH2+]CCN(C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040565407 563145559 /nfs/dbraw/zinc/14/55/59/563145559.db2.gz BWRWVPVXVMBRHF-KUHUBIRLSA-N 1 1 461.450 4.794 1 0 JJAFMO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040828738 563148841 /nfs/dbraw/zinc/14/88/41/563148841.db2.gz XJBFLDPQXFLSAX-YZZONZIWSA-N 1 1 457.614 4.859 1 0 JJAFMO C[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@H](C)N1 ZINC000040872977 563151635 /nfs/dbraw/zinc/15/16/35/563151635.db2.gz JAZXUPQDNGHUCB-SZPZYZBQSA-N 1 1 475.608 4.712 1 0 JJAFMO C[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@H](C)N1 ZINC000040872977 563151636 /nfs/dbraw/zinc/15/16/36/563151636.db2.gz JAZXUPQDNGHUCB-SZPZYZBQSA-N 1 1 475.608 4.712 1 0 JJAFMO CCC[N@@H+](CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040876250 563152398 /nfs/dbraw/zinc/15/23/98/563152398.db2.gz YDLWLYDTYNHXBM-RUZDIDTESA-N 1 1 475.706 4.784 1 0 JJAFMO CC(C)[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916642 563155716 /nfs/dbraw/zinc/15/57/16/563155716.db2.gz FUPNSCWQMGLFQG-NRFANRHFSA-N 1 1 455.336 4.662 1 0 JJAFMO CCCc1[nH+]ccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000040937173 563158228 /nfs/dbraw/zinc/15/82/28/563158228.db2.gz AWZHAXNDLDOYLA-UHFFFAOYSA-N 1 1 474.026 4.670 1 0 JJAFMO CNC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040943312 563159042 /nfs/dbraw/zinc/15/90/42/563159042.db2.gz XRIBIYDLZXHJGK-IBGZPJMESA-N 1 1 453.533 4.597 1 0 in-vitro JJAFMO O=C(CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1cnccn1)C1CCCCC1 ZINC000043059410 563165561 /nfs/dbraw/zinc/16/55/61/563165561.db2.gz ZSXDQAFGVWJQSZ-UHFFFAOYSA-N 1 1 465.985 4.772 1 0 JJAFMO Cc1cnccc1/C=C/c1cccc(OCCC[N@@H+]2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 ZINC000045168931 563174084 /nfs/dbraw/zinc/17/40/84/563174084.db2.gz IBSKUMRYRBKZBN-BQYQJAHWSA-N 1 1 476.642 4.834 1 0 JJAFMO Cc1cnccc1/C=C/c1cccc(OCCC[N@H+]2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 ZINC000045168931 563174086 /nfs/dbraw/zinc/17/40/86/563174086.db2.gz IBSKUMRYRBKZBN-BQYQJAHWSA-N 1 1 476.642 4.834 1 0 JJAFMO COc1ccc(NC(=O)N[C@@H]2CC[N@@H+](CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045189157 563175151 /nfs/dbraw/zinc/17/51/51/563175151.db2.gz DAABLWCJYWKJAG-LJQANCHMSA-N 1 1 484.984 4.570 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)c1ccc(C[N@@H+]2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045189582 563175325 /nfs/dbraw/zinc/17/53/25/563175325.db2.gz BXBBUJFGGXPEEK-UHFFFAOYSA-N 1 1 455.602 4.841 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)c1ccc(CN2CCC[N@@H+](Cc3cccc(O)c3)CC2)cc1 ZINC000045189582 563175326 /nfs/dbraw/zinc/17/53/26/563175326.db2.gz BXBBUJFGGXPEEK-UHFFFAOYSA-N 1 1 455.602 4.841 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)c1ccc(CN2CCC[N@H+](Cc3cccc(O)c3)CC2)cc1 ZINC000045189582 563175327 /nfs/dbraw/zinc/17/53/27/563175327.db2.gz BXBBUJFGGXPEEK-UHFFFAOYSA-N 1 1 455.602 4.841 1 0 JJAFMO CC(C)(C[NH2+]Cc1ccc(F)c(F)c1)c1nc(-c2ccnc(N)n2)c(-c2ccc(Cl)c(O)c2)[nH]1 ZINC000045192538 563176364 /nfs/dbraw/zinc/17/63/64/563176364.db2.gz JMOPQDYNTPLODK-UHFFFAOYSA-N 1 1 484.938 4.821 1 0 JJAFMO Cc1cc(-c2ccc(C[NH+]3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045301792 563185880 /nfs/dbraw/zinc/18/58/80/563185880.db2.gz SYXYGHIFRDHQHE-UHFFFAOYSA-N 1 1 475.658 4.552 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 ZINC000045302006 563186072 /nfs/dbraw/zinc/18/60/72/563186072.db2.gz XLBVXUNGTCLZSI-GOSISDBHSA-N 1 1 459.619 4.780 1 0 JJAFMO COc1ccccc1CCNc1nc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)cc[nH+]1 ZINC000045303144 563187116 /nfs/dbraw/zinc/18/71/16/563187116.db2.gz DXESIXMOFJJOKC-QHCPKHFHSA-N 1 1 487.629 4.541 1 0 JJAFMO O=C(Nc1ccc2c(c1)CCC2)N[C@H]1CCN(Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045322180 563188490 /nfs/dbraw/zinc/18/84/90/563188490.db2.gz OZDUIAZVSYCGLJ-MHZLTWQESA-N 1 1 476.665 4.826 1 0 JJAFMO Cc1cc(NC(=O)Nc2ccc3[nH+]ccc(N4CCN(C)CC4)c3c2)ccc1Br ZINC000045322515 563188564 /nfs/dbraw/zinc/18/85/64/563188564.db2.gz GYWKQILBMIZDJU-UHFFFAOYSA-N 1 1 454.372 4.702 1 0 JJAFMO O=S(=O)(Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1cccc2cccnc21 ZINC000045335387 563190019 /nfs/dbraw/zinc/19/00/19/563190019.db2.gz GAAHXYITPCSCAC-UHFFFAOYSA-N 1 1 478.662 4.528 1 0 JJAFMO CC(=O)Nn1cc[nH+]c1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F ZINC000045366057 563193083 /nfs/dbraw/zinc/19/30/83/563193083.db2.gz QEENDZGDEQEHBS-UHFFFAOYSA-N 1 1 458.856 4.542 1 0 JJAFMO C[C@H](CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000045386315 563194462 /nfs/dbraw/zinc/19/44/62/563194462.db2.gz DPYUFQCUTCRCNH-LJQANCHMSA-N 1 1 491.579 4.738 1 0 JJAFMO FC(F)(F)c1nc2cccc(CC[NH+]3CCN(c4cccc5[nH]c(C(F)(F)F)nc54)CC3)c2[nH]1 ZINC000045495251 563195521 /nfs/dbraw/zinc/19/55/21/563195521.db2.gz OYOVRFUCIGUGGW-UHFFFAOYSA-N 1 1 482.432 4.842 1 0 JJAFMO FC(F)(F)c1cccc(N2CC[NH+](CCc3cc4[nH]cnc4c(Br)c3)CC2)c1 ZINC000045496341 563195737 /nfs/dbraw/zinc/19/57/37/563195737.db2.gz GQNHHRRYMYSEDV-UHFFFAOYSA-N 1 1 453.306 4.709 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5Cl)CCCn64)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000045498251 563196231 /nfs/dbraw/zinc/19/62/31/563196231.db2.gz MZEAYWNUDDWHGE-QYHPOFIQSA-N 1 1 489.015 4.646 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3F)C2)n1C ZINC000049031549 563197863 /nfs/dbraw/zinc/19/78/63/563197863.db2.gz IHDSWPOLCNCESB-QKKBWIMNSA-N 1 1 481.519 4.692 1 0 JJAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2Cc1ccc(C(F)(F)F)cc1 ZINC000049032640 563197995 /nfs/dbraw/zinc/19/79/95/563197995.db2.gz WOGUJLBOIUDAQB-UPVQGACJSA-N 1 1 470.539 4.859 1 0 JJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2Cc1ccc(C(F)(F)F)cc1 ZINC000049032640 563197996 /nfs/dbraw/zinc/19/79/96/563197996.db2.gz WOGUJLBOIUDAQB-UPVQGACJSA-N 1 1 470.539 4.859 1 0 JJAFMO COc1c(C(=O)NCC[NH+]2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc21 ZINC000053045094 563205001 /nfs/dbraw/zinc/20/50/01/563205001.db2.gz KQOHKQXMRPXPAM-UHFFFAOYSA-N 1 1 496.449 4.780 1 0 JJAFMO COc1cccc(OC)c1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)[NH+]1CCCCCC1 ZINC000058538131 563206981 /nfs/dbraw/zinc/20/69/81/563206981.db2.gz GXLVVYSRPIURER-IBGZPJMESA-N 1 1 486.556 4.618 1 0 JJAFMO COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)[NH+]1CCCCCC1 ZINC000058538488 563207039 /nfs/dbraw/zinc/20/70/39/563207039.db2.gz GGFFYPZLKOGVGG-FQEVSTJZSA-N 1 1 474.520 4.749 1 0 JJAFMO C[N@@H+](CC(N)=O)[C@@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000058565823 563207402 /nfs/dbraw/zinc/20/74/02/563207402.db2.gz GUZKLWUGCGHFHH-SBHAEUEKSA-N 1 1 474.445 4.973 1 0 JJAFMO Cc1[nH]c(C(C)(C)C)cc1C(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000058568469 563207453 /nfs/dbraw/zinc/20/74/53/563207453.db2.gz LCGCCTOEWCCMII-UHFFFAOYSA-N 1 1 451.442 4.870 1 0 JJAFMO C[C@]1(C(=O)NCc2ccccc2Br)CC[N@@H+]1Cc1ccc(-c2ccccn2)cc1 ZINC000061896424 563209789 /nfs/dbraw/zinc/20/97/89/563209789.db2.gz YPPXHEMMEXMJPQ-XMMPIXPASA-N 1 1 450.380 4.792 3 0 JJAFMO C[C@]1(C(=O)NCc2ccccc2Br)CC[N@H+]1Cc1ccc(-c2ccccn2)cc1 ZINC000061896424 563209790 /nfs/dbraw/zinc/20/97/90/563209790.db2.gz YPPXHEMMEXMJPQ-XMMPIXPASA-N 1 1 450.380 4.792 3 0 JJAFMO O=C(N[C@H](c1ccccc1)c1cnccn1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000061902316 563209960 /nfs/dbraw/zinc/20/99/60/563209960.db2.gz YFCFBOQBDRFDJI-HSZRJFAPSA-N 1 1 455.389 4.901 3 0 JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CC5CCCC5)[N@@H+]4C3)[C@H]2[C@@H]1C ZINC000085532608 560072589 /nfs/dbraw/zinc/07/25/89/560072589.db2.gz NJBPBXXDCMWCQY-ZTNVDXOGSA-N 1 1 467.606 4.576 1 0 biogenic,in-vitro JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@H](C)C4)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)[N@@H+]34 ZINC000085532375 560072774 /nfs/dbraw/zinc/07/27/74/560072774.db2.gz GMXDFXVTQFWCHK-KGQKEEOFSA-N 1 1 481.633 4.964 1 0 biogenic,in-vitro JJAFMO CC[C@H]1C[N@H+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000004098010 560195220 /nfs/dbraw/zinc/19/52/20/560195220.db2.gz RVJBPTBCDSPZDC-CEXJFXJFSA-N 1 1 480.605 4.504 1 0 biogenic,in-vitro JJAFMO CCOC(=O)COc1c(Br)cc(Br)cc1C[N@@H+](C)C1CCCCC1 ZINC000000538132 562918017 /nfs/dbraw/zinc/91/80/17/562918017.db2.gz RMBSXTDJPPLMFP-UHFFFAOYSA-N 1 1 463.210 4.918 1 0 in-man JJAFMO CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCC[N@H+]2C)cc1 ZINC000003947702 562930464 /nfs/dbraw/zinc/93/04/64/562930464.db2.gz LYOSBZRAIUENPE-HSZRJFAPSA-N 1 1 462.638 4.992 1 0 JJAFMO COCC(=O)N1CCC2(CCC[N@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004237996 562932773 /nfs/dbraw/zinc/93/27/73/562932773.db2.gz LGIQLUPFBYVLMI-UHFFFAOYSA-N 1 1 452.439 4.575 1 0 JJAFMO COCC(=O)N1CCC2(CCC[N@@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004237996 562932774 /nfs/dbraw/zinc/93/27/74/562932774.db2.gz LGIQLUPFBYVLMI-UHFFFAOYSA-N 1 1 452.439 4.575 1 0 JJAFMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012078036 562958959 /nfs/dbraw/zinc/95/89/59/562958959.db2.gz HQIYZGBFZOVANA-XUZZJYLKSA-N 1 1 496.615 4.947 1 0 JJAFMO CNC(=O)C[N@@H+]1CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455713 562965115 /nfs/dbraw/zinc/96/51/15/562965115.db2.gz YURQMMUFTHDOOJ-CDNPAEQRSA-N 1 1 468.613 4.980 1 0 JJAFMO CNC(=O)C[N@H+]1CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455713 562965116 /nfs/dbraw/zinc/96/51/16/562965116.db2.gz YURQMMUFTHDOOJ-CDNPAEQRSA-N 1 1 468.613 4.980 1 0 JJAFMO NC(=O)N1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000013487416 562967805 /nfs/dbraw/zinc/96/78/05/562967805.db2.gz IUUBIFKGJJLFPL-IBGZPJMESA-N 1 1 475.433 4.678 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc5ccccc54)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013739895 562986669 /nfs/dbraw/zinc/98/66/69/562986669.db2.gz SFXSYZVVJJLJLE-YZMBXOLFSA-N 1 1 483.608 4.695 1 0 JJAFMO CCC[N@@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 ZINC000013741766 562987117 /nfs/dbraw/zinc/98/71/17/562987117.db2.gz NLXASJVETPACMT-OAQYLSRUSA-N 1 1 451.611 4.505 1 0 JJAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2Cc1ccccc1 ZINC000013761880 562990253 /nfs/dbraw/zinc/99/02/53/562990253.db2.gz SPTMOFIPJMIUBM-BQJUDKOJSA-N 1 1 461.343 4.601 1 0 JJAFMO CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@H+]3C/C=C/I)cc1 ZINC000013761890 562990140 /nfs/dbraw/zinc/99/01/40/562990140.db2.gz LRZIIDDMLMCOJY-LUVSFPRASA-N 1 1 453.364 4.697 1 0 JJAFMO O=C(CCC[NH+]1CCN(C(=O)c2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21 ZINC000013820551 562997540 /nfs/dbraw/zinc/99/75/40/562997540.db2.gz FYXZARSPTCDJGF-UHFFFAOYSA-N 1 1 465.597 4.614 1 0 JJAFMO CCOC(=O)N1CC[NH+](CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000013859971 563001988 /nfs/dbraw/zinc/00/19/88/563001988.db2.gz HKYLTVCKKUPKSQ-UHFFFAOYSA-N 1 1 452.473 4.795 1 0 JJAFMO C[C@@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CC[N@H+](C2CCCCC2)C[C@H]1C ZINC000022924599 563017367 /nfs/dbraw/zinc/01/73/67/563017367.db2.gz GQMBOHPGAUQZPU-UXHICEINSA-N 1 1 470.635 4.648 1 0 JJAFMO O[C@@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 ZINC000022927441 563017919 /nfs/dbraw/zinc/01/79/19/563017919.db2.gz WNBGKICMSWKOCA-DEOSSOPVSA-N 1 1 472.601 4.874 1 0 JJAFMO O[C@@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 ZINC000022927441 563017920 /nfs/dbraw/zinc/01/79/20/563017920.db2.gz WNBGKICMSWKOCA-DEOSSOPVSA-N 1 1 472.601 4.874 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940769 563019635 /nfs/dbraw/zinc/01/96/35/563019635.db2.gz SDFCYOFNWWEZEI-AOYPEHQESA-N 1 1 485.047 4.819 1 0 JJAFMO Fc1ccc([C@@H]2C[C@H]([NH+]3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940830 563019697 /nfs/dbraw/zinc/01/96/97/563019697.db2.gz ADJUKJVEVGOWPC-UPVQGACJSA-N 1 1 473.061 4.665 1 0 JJAFMO Fc1ccc([C@@H]2C[C@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940830 563019699 /nfs/dbraw/zinc/01/96/99/563019699.db2.gz ADJUKJVEVGOWPC-UPVQGACJSA-N 1 1 473.061 4.665 1 0 JJAFMO CCCc1c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CC[NH+]1CCOCC1 ZINC000026189283 563024178 /nfs/dbraw/zinc/02/41/78/563024178.db2.gz ZIXBLFOQRRBLNG-MSLDTUSLSA-N 1 1 481.681 4.879 1 0 JJAFMO CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC[N@@H+](C)Cc2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000026482123 563028318 /nfs/dbraw/zinc/02/83/18/563028318.db2.gz ZEHNGBLRTAKCRZ-QFIPXVFZSA-N 1 1 485.968 4.512 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661157 563032681 /nfs/dbraw/zinc/03/26/81/563032681.db2.gz ZCEXQVGRWXYTLW-AOYPEHQESA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4cccc(F)c4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026661157 563032683 /nfs/dbraw/zinc/03/26/83/563032683.db2.gz ZCEXQVGRWXYTLW-AOYPEHQESA-N 1 1 485.047 4.819 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671152 563033324 /nfs/dbraw/zinc/03/33/24/563033324.db2.gz CVLNVCXWAROBFP-AOYPEHQESA-N 1 1 467.057 4.680 1 0 JJAFMO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 ZINC000027655115 563049021 /nfs/dbraw/zinc/04/90/21/563049021.db2.gz NYJQDRAQWHOURO-QPKLKHIXSA-N 1 1 468.645 4.707 1 0 JJAFMO O=C(/C=C/C=C/c1cccnc1)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027709178 563049634 /nfs/dbraw/zinc/04/96/34/563049634.db2.gz FLORWJSULMTTRN-HYKQXZKSSA-N 1 1 480.656 4.955 1 0 JJAFMO CC[C@]12C=C(C(=O)OCCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1[N@H+](CCC2)CC4 ZINC000027900090 563053243 /nfs/dbraw/zinc/05/32/43/563053243.db2.gz HCZVNLRMPGXZKW-NOZRDPDXSA-N 1 1 453.539 4.507 1 0 JJAFMO CC[C@]12C=C(C(=O)OCCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1[N@@H+](CCC2)CC4 ZINC000027900090 563053244 /nfs/dbraw/zinc/05/32/44/563053244.db2.gz HCZVNLRMPGXZKW-NOZRDPDXSA-N 1 1 453.539 4.507 1 0 JJAFMO O=C(CNCc1ccc(Oc2ccccc2)cc1)Nc1ccc2ncn(CC[NH+]3CCCC3)c2c1 ZINC000028112378 563056512 /nfs/dbraw/zinc/05/65/12/563056512.db2.gz JLTVENUSZABYCQ-UHFFFAOYSA-N 1 1 469.589 4.653 1 0 JJAFMO CC[NH2+][C@@H](CO)Sc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O ZINC000028374302 563062562 /nfs/dbraw/zinc/06/25/62/563062562.db2.gz SHGKIRHJLVSHML-MRXNPFEDSA-N 1 1 458.889 4.593 1 0 JJAFMO CC[N@@H+](CC(C)(C)COC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028765846 563078655 /nfs/dbraw/zinc/07/86/55/563078655.db2.gz YMJMYCFMXCUQDQ-QFIPXVFZSA-N 1 1 455.595 4.775 1 0 JJAFMO CC[C@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@H+]1C ZINC000028953894 563088102 /nfs/dbraw/zinc/08/81/02/563088102.db2.gz SIDVBQDFMHLOEZ-NBGIEHNGSA-N 1 1 475.637 4.723 1 0 JJAFMO CC[C@@]12C=C(C(=O)OCCOC(=O)c3ccccc3)n3c4ccccc4c4c3[C@H]1[N@H+](CCC2)CC4 ZINC000028965221 563089310 /nfs/dbraw/zinc/08/93/10/563089310.db2.gz FHIRDHHCPXVOFW-GGXMVOPNSA-N 1 1 470.569 4.985 1 0 JJAFMO CC[C@@]12C=C(C(=O)OCCOC(=O)c3ccccc3)n3c4ccccc4c4c3[C@H]1[N@@H+](CCC2)CC4 ZINC000028965221 563089311 /nfs/dbraw/zinc/08/93/11/563089311.db2.gz FHIRDHHCPXVOFW-GGXMVOPNSA-N 1 1 470.569 4.985 1 0 JJAFMO C[NH+]1CCN([C@@H](C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 ZINC000028976582 563090174 /nfs/dbraw/zinc/09/01/74/563090174.db2.gz GTPMUKYYACFDFQ-MUUNZHRXSA-N 1 1 493.611 4.602 1 0 JJAFMO CO[C@H]1C[N@@H+](CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)nc2cc(C)ccc21 ZINC000029129087 563096643 /nfs/dbraw/zinc/09/66/43/563096643.db2.gz XXWKAPSDJYNICL-SVBPBHIXSA-N 1 1 460.622 4.896 1 0 JJAFMO CCN(Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1OC)C(=O)N1CC[NH+](C)CC1 ZINC000029250681 563099554 /nfs/dbraw/zinc/09/95/54/563099554.db2.gz UWZGVQGGTLINLU-UHFFFAOYSA-N 1 1 468.001 4.830 1 0 JJAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1c(Cl)cccc1Cl)CC2 ZINC000029313355 563099858 /nfs/dbraw/zinc/09/98/58/563099858.db2.gz ICIYRQRACUHSGK-UHFFFAOYSA-N 1 1 465.421 4.502 1 0 JJAFMO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000031490417 563108135 /nfs/dbraw/zinc/10/81/35/563108135.db2.gz GBZWEJDRTZPHRK-GVOMISRNSA-N 1 1 481.677 4.804 1 0 JJAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000034595885 563113962 /nfs/dbraw/zinc/11/39/62/563113962.db2.gz GFAFVTUFNWNKLJ-GOTSBHOMSA-N 1 1 477.026 4.802 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000034801040 563115426 /nfs/dbraw/zinc/11/54/26/563115426.db2.gz ZLUKFUCCMBNVOG-IBGZPJMESA-N 1 1 453.533 4.726 1 0 JJAFMO COc1ccc2c(c1)CC[C@H](N(CCC[NH+]1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 ZINC000035936382 563121390 /nfs/dbraw/zinc/12/13/90/563121390.db2.gz MGAPZDHHWGSFIH-QFIPXVFZSA-N 1 1 489.035 4.517 1 0 JJAFMO CC(=O)Nc1ccc(C[C@H]([NH3+])C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1 ZINC000036216144 563124248 /nfs/dbraw/zinc/12/42/48/563124248.db2.gz KAYSNOPBUSXWOH-SVBPBHIXSA-N 1 1 493.611 4.540 1 0 JJAFMO C[N@@H+](CC(N)=O)[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000036324379 563125922 /nfs/dbraw/zinc/12/59/22/563125922.db2.gz GUZKLWUGCGHFHH-IRFCIJBXSA-N 1 1 474.445 4.973 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3c1cccc3F)C1CCC1)CO2 ZINC000040420595 563141331 /nfs/dbraw/zinc/14/13/31/563141331.db2.gz YMDLBNGECVYLRP-GOSISDBHSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO O=C(COc1cccc(Cl)c1)N[C@H]1CCC[N@H+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 ZINC000040422525 563141881 /nfs/dbraw/zinc/14/18/81/563141881.db2.gz GHUKLTCOUXCITL-FQEVSTJZSA-N 1 1 492.929 4.704 1 0 JJAFMO C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 ZINC000040568215 563146169 /nfs/dbraw/zinc/14/61/69/563146169.db2.gz HHQBGLFFTJIAEO-CTWZREHQSA-N 1 1 477.668 4.833 1 0 JJAFMO COc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5C)CCCn64)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040863654 563150606 /nfs/dbraw/zinc/15/06/06/563150606.db2.gz FYNNMERZFRIPTE-RYSHCBBCSA-N 1 1 482.624 4.604 1 0 JJAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1 ZINC000040867283 563151294 /nfs/dbraw/zinc/15/12/94/563151294.db2.gz JMYVVZJJTRVCDC-UHFFFAOYSA-N 1 1 457.405 4.874 1 0 JJAFMO COCCCN(Cc1ccccc1-c1ccc(C[N@H+](C)CCN(C)C)cc1)C(=O)Cc1ccccc1 ZINC000040901285 563154820 /nfs/dbraw/zinc/15/48/20/563154820.db2.gz VENNTGAOEMSNFB-UHFFFAOYSA-N 1 1 487.688 4.955 1 0 JJAFMO COCCCN(Cc1ccccc1-c1ccc(C[N@@H+](C)CCN(C)C)cc1)C(=O)Cc1ccccc1 ZINC000040901285 563154821 /nfs/dbraw/zinc/15/48/21/563154821.db2.gz VENNTGAOEMSNFB-UHFFFAOYSA-N 1 1 487.688 4.955 1 0 JJAFMO CCCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3OC)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000040918341 563156211 /nfs/dbraw/zinc/15/62/11/563156211.db2.gz UNIWDFVLOGCFJA-QVDUQQMDSA-N 1 1 470.613 4.759 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 ZINC000040937464 563158289 /nfs/dbraw/zinc/15/82/89/563158289.db2.gz MRAMSUSGNRFHDZ-HXUWFJFHSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 ZINC000040937649 563158387 /nfs/dbraw/zinc/15/83/87/563158387.db2.gz WFDMGKLHBPGAOB-GOSISDBHSA-N 1 1 455.961 4.850 1 0 in-vitro JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3c1cccc3F)CC1CC1)CO2 ZINC000040943616 563159148 /nfs/dbraw/zinc/15/91/48/563159148.db2.gz RGWFYUYDDNFMLT-SFHVURJKSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO CN1CCC[N@@H+](CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040972421 563161327 /nfs/dbraw/zinc/16/13/27/563161327.db2.gz BFUXPMGBMKKASW-UHFFFAOYSA-N 1 1 459.569 4.633 1 0 JJAFMO C[N@@H+]1CCCN(CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040972421 563161329 /nfs/dbraw/zinc/16/13/29/563161329.db2.gz BFUXPMGBMKKASW-UHFFFAOYSA-N 1 1 459.569 4.633 1 0 JJAFMO C[N@H+]1CCCN(CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040972421 563161330 /nfs/dbraw/zinc/16/13/30/563161330.db2.gz BFUXPMGBMKKASW-UHFFFAOYSA-N 1 1 459.569 4.633 1 0 JJAFMO O=C(C=C1CCN(C(=O)c2ccccc2F)CC1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043063226 563165904 /nfs/dbraw/zinc/16/59/04/563165904.db2.gz MKJUKAUNROWEHZ-RUZDIDTESA-N 1 1 489.566 4.671 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000045186823 563174164 /nfs/dbraw/zinc/17/41/64/563174164.db2.gz ALZCNPBHOPGABH-HXUWFJFHSA-N 1 1 453.590 4.719 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045191203 563175755 /nfs/dbraw/zinc/17/57/55/563175755.db2.gz BOGRAOHADMPHOY-SFHVURJKSA-N 1 1 459.619 4.780 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 ZINC000045210968 563179465 /nfs/dbraw/zinc/17/94/65/563179465.db2.gz ZAOCKMYTBVSBCS-LJQANCHMSA-N 1 1 471.580 4.858 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045230712 563181251 /nfs/dbraw/zinc/18/12/51/563181251.db2.gz UCFOPVZKMXSJCA-FQEVSTJZSA-N 1 1 453.590 4.719 1 0 JJAFMO Cc1[nH]c2ccccc2c1C1=CC[N@@H+](CCN2CCOc3c(Br)cccc3C2=O)CC1 ZINC000045320610 563188038 /nfs/dbraw/zinc/18/80/38/563188038.db2.gz XIKFYWHFMDTDFE-UHFFFAOYSA-N 1 1 480.406 4.863 1 0 JJAFMO CC(=O)Nc1ccc(C[N@H+](C)C2CCN(c3cc(NC(=O)c4cccc(C)c4)ccn3)CC2)cc1 ZINC000045339075 563190930 /nfs/dbraw/zinc/19/09/30/563190930.db2.gz OVQIPEDQYHVDOZ-UHFFFAOYSA-N 1 1 471.605 4.702 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000049021081 563197726 /nfs/dbraw/zinc/19/77/26/563197726.db2.gz HIRZFMOIKMLUHF-LAUBAEHRSA-N 1 1 463.529 4.553 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C ZINC000049021952 563197797 /nfs/dbraw/zinc/19/77/97/563197797.db2.gz KBYDKOYJEQUBOE-NLFFAJNJSA-N 1 1 451.640 4.832 1 0 JJAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2Cc1ccc(C(F)(F)F)cc1 ZINC000049032642 563198058 /nfs/dbraw/zinc/19/80/58/563198058.db2.gz WOGUJLBOIUDAQB-VWNXMTODSA-N 1 1 470.539 4.859 1 0 JJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2Cc1ccc(C(F)(F)F)cc1 ZINC000049032642 563198060 /nfs/dbraw/zinc/19/80/60/563198060.db2.gz WOGUJLBOIUDAQB-VWNXMTODSA-N 1 1 470.539 4.859 1 0 JJAFMO COc1ccc([C@]23C[C@H]2C[N@@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F ZINC000049033610 563198212 /nfs/dbraw/zinc/19/82/12/563198212.db2.gz OPTJHAAZKYNBRY-KSFYIVLOSA-N 1 1 493.555 4.562 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000049035120 563198651 /nfs/dbraw/zinc/19/86/51/563198651.db2.gz HIRZFMOIKMLUHF-UTKZUKDTSA-N 1 1 463.529 4.553 1 0 JJAFMO CN1c2ccc(OC(=O)NCCc3ccccc3)cc2[C@]2(C)CC[N@H+](CCc3ccccc3)[C@H]12 ZINC000049036026 563198849 /nfs/dbraw/zinc/19/88/49/563198849.db2.gz GYECRVSSPZVULV-YTMVLYRLSA-N 1 1 455.602 5.000 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C ZINC000049792398 563203868 /nfs/dbraw/zinc/20/38/68/563203868.db2.gz RZEKPECTALABSH-HRAATJIYSA-N 1 1 481.519 4.692 1 0 JJAFMO Cc1cccc(N2CC[NH+](C[C@H](O)COc3ccc(C(=O)CCc4ccccc4)cc3)CC2)c1C ZINC000053151235 563205109 /nfs/dbraw/zinc/20/51/09/563205109.db2.gz YMQPVKKJRCHZBY-MHZLTWQESA-N 1 1 472.629 4.681 1 0 JJAFMO Cc1c(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3C)CC2)cc(-c2ccccc2)n1C ZINC000058592730 563208279 /nfs/dbraw/zinc/20/82/79/563208279.db2.gz GOUAXPYSARUMIM-UHFFFAOYSA-N 1 1 451.014 4.514 1 0 JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CC5CCCCC5)[N@@H+]4C3)[C@H]2[C@@H]1C ZINC000085532606 560072580 /nfs/dbraw/zinc/07/25/80/560072580.db2.gz HJXUJLZGVFLNMQ-KUAMZUJPSA-N 1 1 481.633 4.966 1 0 biogenic,in-vitro JJAFMO COc1ccc(CCNC(=O)[C@H]2CCC[N@@H+](Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC ZINC000004099239 562932310 /nfs/dbraw/zinc/93/23/10/562932310.db2.gz JWIFXVSSCMAOEP-QFIPXVFZSA-N 1 1 477.605 4.547 3 0 JJAFMO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)[N@H+](C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008663874 562948752 /nfs/dbraw/zinc/94/87/52/562948752.db2.gz VIEGMAUCXWHBOZ-XMMPIXPASA-N 1 1 480.613 4.803 3 0 JJAFMO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)[N@@H+](C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008663874 562948753 /nfs/dbraw/zinc/94/87/53/562948753.db2.gz VIEGMAUCXWHBOZ-XMMPIXPASA-N 1 1 480.613 4.803 3 0 JJAFMO O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CC[N@@H+]3CC[C@H](O)C3)cc2c1 ZINC000013685211 562984337 /nfs/dbraw/zinc/98/43/37/562984337.db2.gz FKEHSKGAWARCKO-QFIPXVFZSA-N 1 1 457.534 4.539 1 0 JJAFMO COc1ccccc1N1CC[NH+](Cc2ccc(CN(C(=O)C3CCCCC3)C(C)C)n2C)CC1 ZINC000013743835 562987753 /nfs/dbraw/zinc/98/77/53/562987753.db2.gz UEDDZPVNPJCYEH-UHFFFAOYSA-N 1 1 466.670 4.673 1 0 JJAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)CCN2S(=O)(=O)C(F)(F)F ZINC000013761430 562989864 /nfs/dbraw/zinc/98/98/64/562989864.db2.gz IJIMJDVPTINCOD-IBGZPJMESA-N 1 1 482.568 4.502 1 0 JJAFMO CCOCC[N@@H+](C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013781675 562992263 /nfs/dbraw/zinc/99/22/63/562992263.db2.gz YTQSLBWDJWCDNE-QHCPKHFHSA-N 1 1 450.689 4.920 1 0 JJAFMO CC(C)C[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000013782400 562992560 /nfs/dbraw/zinc/99/25/60/562992560.db2.gz RBEYXXYVZSWZGN-YGZVCBRSSA-N 1 1 452.639 4.861 1 0 JJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12 ZINC000014961777 563008427 /nfs/dbraw/zinc/00/84/27/563008427.db2.gz XGYHYTSMABCFHU-KRWDZBQOSA-N 1 1 488.441 4.839 1 0 JJAFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CC[N@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924582 563017354 /nfs/dbraw/zinc/01/73/54/563017354.db2.gz DZFNPOZRQHNAAX-NHCUHLMSSA-N 1 1 456.652 4.928 1 0 JJAFMO O[C@@H](CNc1ccccc1)C[NH+]1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926435 563017610 /nfs/dbraw/zinc/01/76/10/563017610.db2.gz NJFCKKCVEJMXRS-MHZLTWQESA-N 1 1 465.588 4.577 1 0 JJAFMO O[C@@H](COc1cccc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934341 563018749 /nfs/dbraw/zinc/01/87/49/563018749.db2.gz HCAARZRRSRHWTD-HHHXNRCGSA-N 1 1 452.598 4.987 1 0 JJAFMO Fc1ccc(C(OCC[NH+]2CCN(CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1 ZINC000022938605 563019177 /nfs/dbraw/zinc/01/91/77/563019177.db2.gz YSPRAXVSVOUKSE-UHFFFAOYSA-N 1 1 451.561 4.716 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940765 563019626 /nfs/dbraw/zinc/01/96/26/563019626.db2.gz SDFCYOFNWWEZEI-AHWVRZQESA-N 1 1 485.047 4.819 1 0 JJAFMO O[C@H](COc1ccccc1)C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156536 563022680 /nfs/dbraw/zinc/02/26/80/563022680.db2.gz QANOARAUKJDLGL-AHWVRZQESA-N 1 1 470.535 4.852 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CCCCC2)CC[C@]314 ZINC000026496142 563028744 /nfs/dbraw/zinc/02/87/44/563028744.db2.gz BUCQPZTYYWJXTA-FQYQUSJJSA-N 1 1 456.586 4.743 1 0 JJAFMO O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000027206252 563041728 /nfs/dbraw/zinc/04/17/28/563041728.db2.gz XIDQDPPMVSCHMG-UHFFFAOYSA-N 1 1 466.010 4.915 1 0 JJAFMO CC(C)[N@@H+](C)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028343933 563060653 /nfs/dbraw/zinc/06/06/53/563060653.db2.gz VXCCXGIHQRKNMQ-RUZDIDTESA-N 1 1 481.637 4.556 1 0 JJAFMO C[NH+]1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1 ZINC000028374982 563062558 /nfs/dbraw/zinc/06/25/58/563062558.db2.gz IVQMDLMXSIXCRU-UHFFFAOYSA-N 1 1 452.986 4.689 1 0 JJAFMO O=C(NC[C@H]1CCC[N@H+](C2CCN(Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472183 563065524 /nfs/dbraw/zinc/06/55/24/563065524.db2.gz CGQOZPVLKVIFSO-JOCHJYFZSA-N 1 1 477.052 4.995 1 0 JJAFMO CCC[N@@H+](CCCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000028763059 563078411 /nfs/dbraw/zinc/07/84/11/563078411.db2.gz JYCRWHDGIJVTAM-QFIPXVFZSA-N 1 1 470.654 4.981 1 0 JJAFMO Clc1ccc(COc2ccc(Br)cc2CN2CCC([NH+]3CCNCC3)CC2)cc1 ZINC000028822111 563080968 /nfs/dbraw/zinc/08/09/68/563080968.db2.gz UTGUYHARYZFXKR-UHFFFAOYSA-N 1 1 478.862 4.551 1 0 JJAFMO CC[C@@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@H+]1C ZINC000028953892 563088089 /nfs/dbraw/zinc/08/80/89/563088089.db2.gz SIDVBQDFMHLOEZ-CJFMBICVSA-N 1 1 475.637 4.723 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C ZINC000029127197 563095559 /nfs/dbraw/zinc/09/55/59/563095559.db2.gz TUZSKSVCURDDOD-UHFFFAOYSA-N 1 1 492.527 4.522 1 0 JJAFMO O=C1NCCc2ccc3c(c21)C[C@@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3 ZINC000034841902 563116676 /nfs/dbraw/zinc/11/66/76/563116676.db2.gz SPGIAGWDWLGCMY-LJQANCHMSA-N 1 1 489.513 4.784 1 0 JJAFMO Cc1ccccc1S(=O)(=O)N1c2ccc(Cl)cc2N=C(N2CC[NH+](C)CC2)c2ccccc21 ZINC000036089396 563122019 /nfs/dbraw/zinc/12/20/19/563122019.db2.gz NJGQJPYDIXHGGF-UHFFFAOYSA-N 1 1 481.021 4.815 1 0 JJAFMO Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3N=C(N3CC[NH+](C)CC3)c3ccccc32)cc1 ZINC000036089381 563122052 /nfs/dbraw/zinc/12/20/52/563122052.db2.gz HMARDJDFKPIBGI-UHFFFAOYSA-N 1 1 481.021 4.815 1 0 JJAFMO CNC(=O)C[N@@H+]1CC[C@@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000036331819 563126273 /nfs/dbraw/zinc/12/62/73/563126273.db2.gz YURQMMUFTHDOOJ-YFXJRYMSSA-N 1 1 468.613 4.980 1 0 JJAFMO CNC(=O)C[N@H+]1CC[C@@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000036331819 563126274 /nfs/dbraw/zinc/12/62/74/563126274.db2.gz YURQMMUFTHDOOJ-YFXJRYMSSA-N 1 1 468.613 4.980 1 0 JJAFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccccc3C2)CC1 ZINC000036351915 563127171 /nfs/dbraw/zinc/12/71/71/563127171.db2.gz YQIYAENRFJRKMN-QFIPXVFZSA-N 1 1 459.009 4.508 1 0 JJAFMO COc1cc(OC)c([C@@H](CC[N@H+]2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000036378313 563127280 /nfs/dbraw/zinc/12/72/80/563127280.db2.gz VIPRTRNGEWTKTJ-HKUYNNGSSA-N 1 1 465.546 4.793 3 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCCCC3)c3ccccc32)CC1 ZINC000038147733 563131878 /nfs/dbraw/zinc/13/18/78/563131878.db2.gz KLNKJWNIWSXCQK-UHFFFAOYSA-N 1 1 452.002 4.729 1 0 JJAFMO CC(C)C[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000038151877 563132380 /nfs/dbraw/zinc/13/23/80/563132380.db2.gz RBEYXXYVZSWZGN-RASJMTDNSA-N 1 1 452.639 4.861 1 0 JJAFMO O=C1CCCN1CCOc1ccc(-c2[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000039470893 563136834 /nfs/dbraw/zinc/13/68/34/563136834.db2.gz MLQAHECZEBQZAW-QHCPKHFHSA-N 1 1 497.599 4.884 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2 ZINC000040411380 563140787 /nfs/dbraw/zinc/14/07/87/563140787.db2.gz RTBRYAGVXCGXOY-FQEVSTJZSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO C[NH+]1CCN(C[C@H](c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c2ccccc2)CC1 ZINC000040466882 563144319 /nfs/dbraw/zinc/14/43/19/563144319.db2.gz RESQPLHBENEFJO-VWLOTQADSA-N 1 1 497.046 4.651 1 0 JJAFMO Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc([C@H](C[NH+]3CCOCC3)c3ccccc3)n1-2 ZINC000040640425 563147212 /nfs/dbraw/zinc/14/72/12/563147212.db2.gz NOAJZHHXEVOSOL-XMMPIXPASA-N 1 1 484.003 4.736 1 0 JJAFMO Cc1cccc(C)c1C(=O)N1CCC([N@H+]2CCC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040898294 563154217 /nfs/dbraw/zinc/15/42/17/563154217.db2.gz SYUNJBJBUZVBCW-MHZLTWQESA-N 1 1 473.661 4.811 1 0 JJAFMO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532)c1ccc2ccccc2c1 ZINC000040900931 563154733 /nfs/dbraw/zinc/15/47/33/563154733.db2.gz KUNNDVWENYFGKD-QQZIBPAVSA-N 1 1 495.575 4.543 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3c1cccc3F)CC1CC1)CO2 ZINC000040943614 563159127 /nfs/dbraw/zinc/15/91/27/563159127.db2.gz RGWFYUYDDNFMLT-GOSISDBHSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO O=C1CC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1 ZINC000040973228 563161479 /nfs/dbraw/zinc/16/14/79/563161479.db2.gz PKJUWTJQBGFMOT-QHCPKHFHSA-N 1 1 464.915 4.945 1 0 JJAFMO CCC[N@@H+](CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043073988 563166537 /nfs/dbraw/zinc/16/65/37/563166537.db2.gz VPRUUPSNGKFQJD-HSZRJFAPSA-N 1 1 477.674 4.634 1 0 JJAFMO CCCCC[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045168064 563173587 /nfs/dbraw/zinc/17/35/87/563173587.db2.gz CRSBRIPGJPFCGF-FQEVSTJZSA-N 1 1 483.556 4.501 1 0 JJAFMO Cc1ccc(N2CCN(C(=O)c3cccc(-c4cncc5nc(-c6ccco6)n(C)c54)c3)CC2)[nH+]c1 ZINC000045168738 563173935 /nfs/dbraw/zinc/17/39/35/563173935.db2.gz AVYSORMYQOVMEZ-UHFFFAOYSA-N 1 1 478.556 4.561 1 0 JJAFMO CCCCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000045201435 563178220 /nfs/dbraw/zinc/17/82/20/563178220.db2.gz JGPBZSWHAAAROI-OAQYLSRUSA-N 1 1 497.583 4.891 1 0 JJAFMO Oc1ccc(CN2Cc3ccccc3OC3(CC[NH+](Cc4c[nH]c5cnccc45)CC3)C2)cc1 ZINC000045202046 563178595 /nfs/dbraw/zinc/17/85/95/563178595.db2.gz LWQVGSZRXUYLOY-UHFFFAOYSA-N 1 1 454.574 4.698 1 0 JJAFMO Cc1cc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 ZINC000045229621 563180908 /nfs/dbraw/zinc/18/09/08/563180908.db2.gz WKPBQYTUNPPPTR-KRWDZBQOSA-N 1 1 494.444 4.672 1 0 JJAFMO Cc1cc(OCCC[N@H+]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 ZINC000045229624 563180963 /nfs/dbraw/zinc/18/09/63/563180963.db2.gz WKPBQYTUNPPPTR-QGZVFWFLSA-N 1 1 494.444 4.672 1 0 JJAFMO CCCCC[N@H+]1CCC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045231131 563181293 /nfs/dbraw/zinc/18/12/93/563181293.db2.gz RWFCGHLDAASRLC-NRFANRHFSA-N 1 1 497.583 4.891 1 0 JJAFMO CCOc1cccc(C(=O)Nc2cccc(CN3CCC[N@@H+](Cc4ccc(O)cc4)CC3)c2)c1 ZINC000045321955 563188362 /nfs/dbraw/zinc/18/83/62/563188362.db2.gz DTOVBQOFHGXZPA-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1cccc(C(=O)Nc2cccc(C[N@@H+]3CCCN(Cc4ccc(O)cc4)CC3)c2)c1 ZINC000045321955 563188363 /nfs/dbraw/zinc/18/83/63/563188363.db2.gz DTOVBQOFHGXZPA-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1cccc(C(=O)Nc2cccc(C[N@H+]3CCCN(Cc4ccc(O)cc4)CC3)c2)c1 ZINC000045321955 563188365 /nfs/dbraw/zinc/18/83/65/563188365.db2.gz DTOVBQOFHGXZPA-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO C[N@H+](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000045498596 563196273 /nfs/dbraw/zinc/19/62/73/563196273.db2.gz NYJMQTMXTHVGOR-UHFFFAOYSA-N 1 1 457.593 4.999 1 0 JJAFMO Cc1cc(F)cc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000049112810 563202512 /nfs/dbraw/zinc/20/25/12/563202512.db2.gz FQPZJAJAPZQKDN-WEWMWRJBSA-N 1 1 491.651 4.884 1 0 JJAFMO C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(C[N@H+]2CC[C@@H](O)C2)cc1Cl ZINC000052566038 563204782 /nfs/dbraw/zinc/20/47/82/563204782.db2.gz KSZQDCYDVPKHGA-NVXWUHKLSA-N 1 1 497.020 4.522 1 0 JJAFMO Cn1c(-c2ccc(NC(=O)CN3CC[NH+](C)CC3)cc2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000058602841 563208397 /nfs/dbraw/zinc/20/83/97/563208397.db2.gz IWZKMTFEOOPLLD-UHFFFAOYSA-N 1 1 465.601 4.607 1 0 JJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CC4CCCC4)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)[N@@H+]34 ZINC000085532571 560072557 /nfs/dbraw/zinc/07/25/57/560072557.db2.gz OJVAXCZZJCLVTI-FMMKYXAPSA-N 1 1 469.622 4.942 1 0 biogenic,in-vitro JJAFMO COc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000008586243 562940856 /nfs/dbraw/zinc/94/08/56/562940856.db2.gz FFZZWNULPJNLBS-VWLOTQADSA-N 1 1 490.608 4.697 3 0 JJAFMO Cc1ccc2[nH]nc(C(=O)N3CCOc4ccc(C[N@@H+]5CCc6sccc6C5)cc4C3)c2c1 ZINC000012028743 562958628 /nfs/dbraw/zinc/95/86/28/562958628.db2.gz FIKYJGHDLCEQFZ-UHFFFAOYSA-N 1 1 458.587 4.526 1 0 JJAFMO Cc1ccc2[nH]nc(C(=O)N3CCOc4ccc(C[N@H+]5CCc6sccc6C5)cc4C3)c2c1 ZINC000012028743 562958630 /nfs/dbraw/zinc/95/86/30/562958630.db2.gz FIKYJGHDLCEQFZ-UHFFFAOYSA-N 1 1 458.587 4.526 1 0 JJAFMO COc1cc2c(cc1OC)C[N@H+](CCn1c(=O)c3cccc(C)c3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438313 562962567 /nfs/dbraw/zinc/96/25/67/562962567.db2.gz IUZQYEOWHCJSBY-UHFFFAOYSA-N 1 1 498.627 4.513 1 0 JJAFMO COc1cc2c(cc1OC)C[N@@H+](CCn1c(=O)c3cccc(C)c3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000013438313 562962569 /nfs/dbraw/zinc/96/25/69/562962569.db2.gz IUZQYEOWHCJSBY-UHFFFAOYSA-N 1 1 498.627 4.513 1 0 JJAFMO O=c1n(CC[NH+]2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2 ZINC000013447895 562964412 /nfs/dbraw/zinc/96/44/12/562964412.db2.gz FEOLPJRZFJQEMX-UHFFFAOYSA-N 1 1 464.560 4.647 1 0 JJAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1 ZINC000013534380 562972513 /nfs/dbraw/zinc/97/25/13/562972513.db2.gz IMCPEGAWOYJDMH-UHFFFAOYSA-N 1 1 463.384 4.946 1 0 JJAFMO COc1c(C(=O)N[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc21 ZINC000013553234 562973265 /nfs/dbraw/zinc/97/32/65/562973265.db2.gz ZLQMLDGHTKCIRQ-AOMKIAJQSA-N 1 1 453.380 4.861 1 0 JJAFMO CCC[N@@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 ZINC000013741767 562987149 /nfs/dbraw/zinc/98/71/49/562987149.db2.gz NLXASJVETPACMT-NRFANRHFSA-N 1 1 451.611 4.505 1 0 JJAFMO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)[N@@H+]1C ZINC000013758961 562989090 /nfs/dbraw/zinc/98/90/90/562989090.db2.gz QZMPDJDTESUUCE-IYBDPMFKSA-N 1 1 453.949 4.796 1 0 JJAFMO COc1ccccc1N1CC[NH+](CCCSc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 ZINC000013761025 562989810 /nfs/dbraw/zinc/98/98/10/562989810.db2.gz FFCAMAURCVSEJQ-UHFFFAOYSA-N 1 1 492.670 4.965 1 0 JJAFMO C[C@@H]1CN(C(=O)N2c3cc(Cl)ccc3-n3cnc(C(=O)OC(C)(C)C)c3C2(C)C)C[C@H](C)[N@@H+]1C ZINC000013796084 562993088 /nfs/dbraw/zinc/99/30/88/562993088.db2.gz SONXYIDWJSRGDP-IYBDPMFKSA-N 1 1 488.032 4.681 1 0 JJAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cc(Cl)ccc5sc4c3=O)C[C@@H]21 ZINC000013807880 562995395 /nfs/dbraw/zinc/99/53/95/562995395.db2.gz OGKGHTJVLKHAMN-IFXJQAMLSA-N 1 1 482.005 4.641 1 0 JJAFMO O=C(CCC[NH+]1CCN(C(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820535 562997560 /nfs/dbraw/zinc/99/75/60/562997560.db2.gz LUVYIFHCURAHPR-NDEPHWFRSA-N 1 1 485.653 4.736 1 0 JJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)cc4F)c3)cc12 ZINC000014961679 563008446 /nfs/dbraw/zinc/00/84/46/563008446.db2.gz FBBATXLXZFQRAQ-SFHVURJKSA-N 1 1 455.331 4.784 1 0 JJAFMO COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 ZINC000020908505 563016561 /nfs/dbraw/zinc/01/65/61/563016561.db2.gz IOXQJHWMMROOTK-IBGZPJMESA-N 1 1 451.542 4.997 1 0 JJAFMO CCOC(=O)C[C@@H](c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1)N1CC[NH+](C)CC1 ZINC000022936989 563019020 /nfs/dbraw/zinc/01/90/20/563019020.db2.gz PKGDQOJMIKNDOW-QHCPKHFHSA-N 1 1 495.645 4.736 1 0 JJAFMO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940810 563019752 /nfs/dbraw/zinc/01/97/52/563019752.db2.gz ZUXJOYPLVRUXPM-AZGAKELHSA-N 1 1 485.047 4.819 1 0 JJAFMO O=c1[nH]c2ccccc2n1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379121 563026489 /nfs/dbraw/zinc/02/64/89/563026489.db2.gz DYLJDEUIZSKBJX-WNCULLNHSA-N 1 1 474.555 4.502 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2ncnc(OC)c2C1 ZINC000026658089 563032639 /nfs/dbraw/zinc/03/26/39/563032639.db2.gz DAQRADKKYACIIM-VWLOTQADSA-N 1 1 472.633 4.932 1 0 JJAFMO C[N@H+]1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccccc3)cc2)C1 ZINC000026659763 563032715 /nfs/dbraw/zinc/03/27/15/563032715.db2.gz JPVMOULOIVQPAA-IZZNHLLZSA-N 1 1 476.020 4.622 1 0 JJAFMO O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H](CC1(c1ccccc1)c1ccccc1)[C@@]42CC[N@H+]3C1CC1 ZINC000026838432 563036768 /nfs/dbraw/zinc/03/67/68/563036768.db2.gz JNFYEJVZLUTLLU-PEMRLZPOSA-N 1 1 463.577 4.759 1 0 JJAFMO CC[C@]12CCC[N@H+]3C[C@H](OC(=O)c4ccccc4)[C@@]4(c5ccccc5N=C4[C@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027205488 563041585 /nfs/dbraw/zinc/04/15/85/563041585.db2.gz AYKWNXNCDKKHTE-GUGRYZTLSA-N 1 1 493.003 4.665 1 0 JJAFMO Cc1ccc(/C=C/C=C/C(=O)NCCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027656566 563049251 /nfs/dbraw/zinc/04/92/51/563049251.db2.gz DOWXAEALFXQKDE-CCUWFILGSA-N 1 1 480.656 4.873 1 0 JJAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1csc3ccc(C)cc13)CC2 ZINC000028013486 563054847 /nfs/dbraw/zinc/05/48/47/563054847.db2.gz YUGQCYRCEHFOJN-UHFFFAOYSA-N 1 1 466.647 4.719 1 0 JJAFMO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@H]3CC[N@@H+](Cc4ccccc4)C3)cc21 ZINC000028245605 563058834 /nfs/dbraw/zinc/05/88/34/563058834.db2.gz KKTSSEGXCGRMLE-NXRHPMPYSA-N 1 1 465.597 4.917 1 0 JJAFMO COc1ccc2c(c1-c1ccsc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000028470420 563065322 /nfs/dbraw/zinc/06/53/22/563065322.db2.gz XWCLYTKYSSJYNI-YADHBBJMSA-N 1 1 465.527 4.602 1 0 JJAFMO COc1ccc2c(c1-c1ccsc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000028470420 563065324 /nfs/dbraw/zinc/06/53/24/563065324.db2.gz XWCLYTKYSSJYNI-YADHBBJMSA-N 1 1 465.527 4.602 1 0 JJAFMO O=C(NC[C@@H]1CCC[N@H+](C2CCN(Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472179 563065541 /nfs/dbraw/zinc/06/55/41/563065541.db2.gz CGQOZPVLKVIFSO-QFIPXVFZSA-N 1 1 477.052 4.995 1 0 JJAFMO CN1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646104 563073327 /nfs/dbraw/zinc/07/33/27/563073327.db2.gz WQOPKMNALJBALB-HKBQPEDESA-N 1 1 488.695 4.908 1 0 JJAFMO CN1CCN([C@@H](CN2CC[NH+](CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646131 563073338 /nfs/dbraw/zinc/07/33/38/563073338.db2.gz CMZHFIZOBLMUAU-PMERELPUSA-N 1 1 474.668 4.518 1 0 JJAFMO NCc1ncc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650295 563073734 /nfs/dbraw/zinc/07/37/34/563073734.db2.gz SJSUVBILNKORMJ-GOSISDBHSA-N 1 1 478.037 4.960 1 0 JJAFMO Cc1cc(-c2ccc3c(c2)CC[N@H+](CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1 ZINC000028712505 563077034 /nfs/dbraw/zinc/07/70/34/563077034.db2.gz XHYYPLOOWDKARF-UHFFFAOYSA-N 1 1 494.615 4.662 1 0 JJAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2c(OC)ccc(OC)c2C1 ZINC000028766930 563078743 /nfs/dbraw/zinc/07/87/43/563078743.db2.gz WUNKBQUORQVFTI-HXUWFJFHSA-N 1 1 471.594 4.537 1 0 JJAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)c(OC)cc2C1 ZINC000028766621 563078782 /nfs/dbraw/zinc/07/87/82/563078782.db2.gz XZEJLMPKKLKAGH-QFIPXVFZSA-N 1 1 471.594 4.537 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCC[N@@H+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 ZINC000028869889 563084067 /nfs/dbraw/zinc/08/40/67/563084067.db2.gz WAPXCWVANCEDGJ-MHZLTWQESA-N 1 1 451.570 4.531 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCC[N@H+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 ZINC000028869889 563084068 /nfs/dbraw/zinc/08/40/68/563084068.db2.gz WAPXCWVANCEDGJ-MHZLTWQESA-N 1 1 451.570 4.531 1 0 JJAFMO CC(C)N1CC[NH+]([C@@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 ZINC000028880823 563084754 /nfs/dbraw/zinc/08/47/54/563084754.db2.gz BEXPSWDCLXOHKK-HSZRJFAPSA-N 1 1 452.986 4.982 1 0 JJAFMO C[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040371 563091372 /nfs/dbraw/zinc/09/13/72/563091372.db2.gz XICZPEZKZJUUPR-IBGZPJMESA-N 1 1 459.299 4.624 1 0 JJAFMO Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4cccc(C[NH+]5CCOCC5)c4)cc3)c2)o1 ZINC000029131174 563097080 /nfs/dbraw/zinc/09/70/80/563097080.db2.gz AIQPJPDWXLMWBC-UHFFFAOYSA-N 1 1 482.584 4.783 1 0 JJAFMO CC[NH+](CC)CCCNC[C@@H](O)COc1ccc([C@@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131594 563097251 /nfs/dbraw/zinc/09/72/51/563097251.db2.gz SAJNFOCAPAOFHO-YWEHKCAJSA-N 1 1 482.690 4.998 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3Cl)c3ccccc32)CC1 ZINC000034801075 563115461 /nfs/dbraw/zinc/11/54/61/563115461.db2.gz GPZGUIZYGOLWTO-UHFFFAOYSA-N 1 1 495.414 4.698 1 0 JJAFMO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[N@H+]1CC[C@H](Oc2cccc(O)c2)C1 ZINC000034872896 563117212 /nfs/dbraw/zinc/11/72/12/563117212.db2.gz OGDKFVQZFIMTCJ-SANMLTNESA-N 1 1 458.602 4.876 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3F)c3ccccc32)CC1 ZINC000036089485 563122110 /nfs/dbraw/zinc/12/21/10/563122110.db2.gz GOXSCSXBUIMWDE-UHFFFAOYSA-N 1 1 463.944 4.601 1 0 JJAFMO CC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCC[N@H+]1C)C(=O)Nc1cccc(-c2ccccc2)c1 ZINC000036338706 563126328 /nfs/dbraw/zinc/12/63/28/563126328.db2.gz PFZFRKQHHZWYNL-IZZNHLLZSA-N 1 1 463.622 4.801 1 0 JJAFMO CC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCC[N@@H+]1C)C(=O)Nc1cccc(-c2ccccc2)c1 ZINC000036338706 563126329 /nfs/dbraw/zinc/12/63/29/563126329.db2.gz PFZFRKQHHZWYNL-IZZNHLLZSA-N 1 1 463.622 4.801 1 0 JJAFMO Brc1cccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@H+]4Cc4ccccc4)C3)o2)c1 ZINC000036338413 563126372 /nfs/dbraw/zinc/12/63/72/563126372.db2.gz GMILNIQUGIQVFJ-ICSRJNTNSA-N 1 1 476.378 4.758 1 0 JJAFMO COc1cc(O)c([C@@H](CC[N@H+]2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000036378321 563127376 /nfs/dbraw/zinc/12/73/76/563127376.db2.gz IAHVIMBCBUXBEG-PXNSSMCTSA-N 1 1 459.583 4.689 3 0 JJAFMO COc1cccc([C@@H]2c3c(ccc4ccccc43)Oc3ncn(CCC[NH+]4CCOCC4)c(=N)c32)c1 ZINC000038142021 563131351 /nfs/dbraw/zinc/13/13/51/563131351.db2.gz DZBRGIZAAXRFFP-RUZDIDTESA-N 1 1 482.584 4.533 1 0 JJAFMO Cc1cc2c(cccc2OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000038941561 563135811 /nfs/dbraw/zinc/13/58/11/563135811.db2.gz XGYCZQLTMCLJJN-VWLOTQADSA-N 1 1 455.602 4.623 1 0 JJAFMO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2Cl)Cc2ccc(F)cc2)cc1OC ZINC000040421078 563141428 /nfs/dbraw/zinc/14/14/28/563141428.db2.gz JCHRFDGINXJKFH-UHFFFAOYSA-N 1 1 486.971 4.694 1 0 JJAFMO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2Cl)Cc2ccc(F)cc2)cc1OC ZINC000040421078 563141430 /nfs/dbraw/zinc/14/14/30/563141430.db2.gz JCHRFDGINXJKFH-UHFFFAOYSA-N 1 1 486.971 4.694 1 0 JJAFMO O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000040423747 563142524 /nfs/dbraw/zinc/14/25/24/563142524.db2.gz VGVQNTNYOVKGPI-UHFFFAOYSA-N 1 1 476.518 4.789 1 0 JJAFMO CC[N@@H+](C)CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 ZINC000040584173 563146595 /nfs/dbraw/zinc/14/65/95/563146595.db2.gz CURGABWHJJUZTD-NSHDSACASA-N 1 1 492.880 4.806 1 0 JJAFMO Oc1ccc2c(c1)C[C@H]1[C@@H](CCC[N@H+]1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2 ZINC000040873789 563151810 /nfs/dbraw/zinc/15/18/10/563151810.db2.gz WHAZETDLHOXKNK-CYFREDJKSA-N 1 1 460.449 4.700 1 0 JJAFMO COC(=O)[C@](CCC[N@@H+](C)CCCc1nc2cc(OC)ccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878388 563152660 /nfs/dbraw/zinc/15/26/60/563152660.db2.gz DLWFVOPXZORRGF-NDEPHWFRSA-N 1 1 481.637 4.992 1 0 JJAFMO COC(=O)[C@](CCC[N@H+](C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878388 563152662 /nfs/dbraw/zinc/15/26/62/563152662.db2.gz DLWFVOPXZORRGF-NDEPHWFRSA-N 1 1 481.637 4.992 1 0 JJAFMO COC(=O)[C@](CCC[N@@H+](C)CCCc1nc2ccc(OC)cc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878388 563152664 /nfs/dbraw/zinc/15/26/64/563152664.db2.gz DLWFVOPXZORRGF-NDEPHWFRSA-N 1 1 481.637 4.992 1 0 JJAFMO Cc1cccc(C)c1C(=O)N1CCC([N@H+]2CCC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040898297 563154258 /nfs/dbraw/zinc/15/42/58/563154258.db2.gz SYUNJBJBUZVBCW-HHHXNRCGSA-N 1 1 473.661 4.811 1 0 JJAFMO COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc43)c2cc1OCCC[NH+]1CCOCC1 ZINC000040899611 563154533 /nfs/dbraw/zinc/15/45/33/563154533.db2.gz HXKNWYUOIAOBMC-UHFFFAOYSA-N 1 1 470.932 4.680 1 0 JJAFMO CCC[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918613 563156367 /nfs/dbraw/zinc/15/63/67/563156367.db2.gz OQGAPUUSPDEYSK-OAQYLSRUSA-N 1 1 455.336 4.663 1 0 JJAFMO O[C@H](Cc1ccccc1)CN1CC[NH+](CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040955756 563160826 /nfs/dbraw/zinc/16/08/26/563160826.db2.gz RJGAPHDYUGIZDB-MUUNZHRXSA-N 1 1 465.588 4.714 1 0 JJAFMO COc1ccc(NC(=O)N[C@H]2CC[N@@H+](CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045189160 563175181 /nfs/dbraw/zinc/17/51/81/563175181.db2.gz DAABLWCJYWKJAG-IBGZPJMESA-N 1 1 484.984 4.570 1 0 JJAFMO O=C(Nc1cccc(CN2CCC[N@H+](Cc3ccc(O)cc3)CC2)c1)c1ccc2ccccc2n1 ZINC000045190715 563175656 /nfs/dbraw/zinc/17/56/56/563175656.db2.gz GBXPJVWUHMYPGI-UHFFFAOYSA-N 1 1 466.585 4.901 1 0 JJAFMO O=C(Nc1cccc(C[N@H+]2CCCN(Cc3ccc(O)cc3)CC2)c1)c1ccc2ccccc2n1 ZINC000045190715 563175658 /nfs/dbraw/zinc/17/56/58/563175658.db2.gz GBXPJVWUHMYPGI-UHFFFAOYSA-N 1 1 466.585 4.901 1 0 JJAFMO O=C(Nc1cccc(C[N@@H+]2CCCN(Cc3ccc(O)cc3)CC2)c1)c1ccc2ccccc2n1 ZINC000045190715 563175660 /nfs/dbraw/zinc/17/56/60/563175660.db2.gz GBXPJVWUHMYPGI-UHFFFAOYSA-N 1 1 466.585 4.901 1 0 JJAFMO O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@@H]1CC[N@H+](Cc2ccc(O)cc2Cl)C1 ZINC000045195298 563177458 /nfs/dbraw/zinc/17/74/58/563177458.db2.gz FWDPSXUMMUIJCE-OAQYLSRUSA-N 1 1 477.004 4.670 1 0 JJAFMO COc1ccc(-c2ccc(S(=O)(=O)Nc3cc4c(cc3OC(C)C)CC[NH2+]CC4)cc2)cc1 ZINC000045202009 563178457 /nfs/dbraw/zinc/17/84/57/563178457.db2.gz NHYCKHYGOKLDDD-UHFFFAOYSA-N 1 1 466.603 4.638 1 0 JJAFMO C[NH+](C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000045230977 563181299 /nfs/dbraw/zinc/18/12/99/563181299.db2.gz HUDONDPCYIGAMQ-UHFFFAOYSA-N 1 1 464.601 4.877 1 0 JJAFMO Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2C[N@H+](C)Cc2ccco2)c1 ZINC000045301511 563185747 /nfs/dbraw/zinc/18/57/47/563185747.db2.gz CCSLPGPUIUYFBC-UHFFFAOYSA-N 1 1 478.330 4.922 1 0 JJAFMO Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2C[N@@H+](C)Cc2ccco2)c1 ZINC000045301511 563185748 /nfs/dbraw/zinc/18/57/48/563185748.db2.gz CCSLPGPUIUYFBC-UHFFFAOYSA-N 1 1 478.330 4.922 1 0 JJAFMO Cc1nnc2c(NC(=O)NC3CCCC3)cc3cc(-c4ccc(CN5CC[NH+](C)CC5)cc4)ccc3n12 ZINC000045334872 563189784 /nfs/dbraw/zinc/18/97/84/563189784.db2.gz FDUOTGABDYLEAK-UHFFFAOYSA-N 1 1 497.647 4.669 1 0 JJAFMO Cc1cc(OCCC[N@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000045337303 563190504 /nfs/dbraw/zinc/19/05/04/563190504.db2.gz JOWPTEYZLVELTA-FQEVSTJZSA-N 1 1 468.395 4.579 1 0 JJAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(Cl)cc1 ZINC000049033134 563198093 /nfs/dbraw/zinc/19/80/93/563198093.db2.gz ULALCBUGNVGAOF-DHLKQENFSA-N 1 1 451.014 4.884 1 0 JJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(Cl)cc1 ZINC000049033134 563198095 /nfs/dbraw/zinc/19/80/95/563198095.db2.gz ULALCBUGNVGAOF-DHLKQENFSA-N 1 1 451.014 4.884 1 0 JJAFMO CCCC[C@H](NC(=O)O[C@@H]1C[N@@H+](Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 ZINC000049052073 563200080 /nfs/dbraw/zinc/20/00/80/563200080.db2.gz UVTULHSDBOGCQU-IEZKXTBUSA-N 1 1 493.648 4.629 1 0 JJAFMO CN1CC[NH+](Cc2cccc(C=Cc3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1 ZINC000049070292 563201213 /nfs/dbraw/zinc/20/12/13/563201213.db2.gz PWZXORMRRWDONZ-VQHVLOKHSA-N 1 1 471.630 4.723 1 0 JJAFMO O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CC[NH+](Cc2ccnnc2)CC1 ZINC000049072470 563201488 /nfs/dbraw/zinc/20/14/88/563201488.db2.gz RWWNLSTZPYFLPF-UHFFFAOYSA-N 1 1 453.949 4.650 1 0 JJAFMO [NH3+][C@H](CNc1nnc(-c2ccc3n[nH]c(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1 ZINC000049089680 563202017 /nfs/dbraw/zinc/20/20/17/563202017.db2.gz VSDYUWIOYNTKSO-INIZCTEOSA-N 1 1 458.513 4.960 1 0 JJAFMO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C ZINC000058575226 563207583 /nfs/dbraw/zinc/20/75/83/563207583.db2.gz XXOSGQBANRFRIF-UHFFFAOYSA-N 1 1 465.469 4.880 1 0 JJAFMO CCc1[nH+]c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061904791 563210213 /nfs/dbraw/zinc/21/02/13/563210213.db2.gz SWGQQUXLPFRBGJ-UHFFFAOYSA-N 1 1 474.561 4.811 3 0 JJAFMO CCCC[N@@H+](CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1 ZINC000008596327 520475597 /nfs/dbraw/zinc/47/55/97/520475597.db2.gz DVAPSHFPCXRNAI-UHFFFAOYSA-N 1 1 458.628 4.561 3 0 JJAFMO Cc1[nH+]c(N)ccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F ZINC000000594509 562918243 /nfs/dbraw/zinc/91/82/43/562918243.db2.gz PTZXMCCDZKPNFR-UHFFFAOYSA-N 1 1 462.903 4.828 1 0 JJAFMO CC[N@H+]1CC[C@H]2[C@H](c3ccc(C(=O)OC)cc3)c3cc(C)c(I)cc3[C@H]2C1 ZINC000003952453 562930740 /nfs/dbraw/zinc/93/07/40/562930740.db2.gz DXESXNDWRLUUIA-AGHHOFFYSA-N 1 1 475.370 4.957 1 0 JJAFMO CCCC[N@@H+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004793671 562933798 /nfs/dbraw/zinc/93/37/98/562933798.db2.gz OEFUPGKBEZGPPY-KAYWLYCHSA-N 1 1 474.649 4.717 3 0 JJAFMO CC[NH+](CC)CCCCC1CCN(CC(=O)N2c3cc(Cl)ccc3NC(=O)C[C@@H]2C)CC1 ZINC000005832669 562935201 /nfs/dbraw/zinc/93/52/01/562935201.db2.gz CIPZVIFEBZVKQB-IBGZPJMESA-N 1 1 463.066 4.628 1 0 JJAFMO CCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CC[N@H+]1CCCNC(=O)Nc1cccc(C(C)=O)c1 ZINC000013443669 562963861 /nfs/dbraw/zinc/96/38/61/562963861.db2.gz ARPXRILPIHWQDL-MVNQZMKCSA-N 1 1 465.638 4.885 1 0 JJAFMO CC(=O)c1cccc(NC(=O)NCCC[N@@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](O)C(C)C)c1 ZINC000013443666 562963863 /nfs/dbraw/zinc/96/38/63/562963863.db2.gz RRNALAYMXGNJNS-XSBVVTFOSA-N 1 1 465.638 4.741 1 0 JJAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCc1cccc3ccccc31)ccc2O ZINC000013524295 562971186 /nfs/dbraw/zinc/97/11/86/562971186.db2.gz OQWCBXXCRWMVOB-UHFFFAOYSA-N 1 1 482.671 4.963 1 0 JJAFMO COc1c(C(=O)NC[C@@H]2CC[N@@H+](Cc3ccccc3)C2)cc(Br)c2ccccc21 ZINC000013553248 562973285 /nfs/dbraw/zinc/97/32/85/562973285.db2.gz CNAWUGXPLJMOSN-SFHVURJKSA-N 1 1 453.380 4.863 1 0 JJAFMO CCC[N@@H+](CCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737069 562985933 /nfs/dbraw/zinc/98/59/33/562985933.db2.gz YFUDIXINEZOKEM-NRFANRHFSA-N 1 1 456.627 4.590 1 0 JJAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3ccc(OCc4ccccc4)cc3[nH]2)CC1 ZINC000013827410 562998607 /nfs/dbraw/zinc/99/86/07/562998607.db2.gz XBONUMIBPKOTKV-UHFFFAOYSA-N 1 1 469.589 4.925 1 0 JJAFMO CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 ZINC000014974907 563010170 /nfs/dbraw/zinc/01/01/70/563010170.db2.gz IFYJCWYDVYZPLI-UHFFFAOYSA-N 1 1 499.567 4.669 1 0 JJAFMO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836430 563015310 /nfs/dbraw/zinc/01/53/10/563015310.db2.gz PKKSXBJQGKHNMO-WMZOPIPTSA-N 1 1 462.015 4.818 1 0 JJAFMO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000019836430 563015312 /nfs/dbraw/zinc/01/53/12/563015312.db2.gz PKKSXBJQGKHNMO-WMZOPIPTSA-N 1 1 462.015 4.818 1 0 JJAFMO CN(C[C@@H](O)C[NH+]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022924728 563017505 /nfs/dbraw/zinc/01/75/05/563017505.db2.gz NMSBFDKFFPXEIV-GDLZYMKVSA-N 1 1 493.642 4.992 1 0 JJAFMO O[C@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 ZINC000022927445 563017820 /nfs/dbraw/zinc/01/78/20/563017820.db2.gz WNBGKICMSWKOCA-XMMPIXPASA-N 1 1 472.601 4.874 1 0 JJAFMO O[C@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 ZINC000022927445 563017822 /nfs/dbraw/zinc/01/78/22/563017822.db2.gz WNBGKICMSWKOCA-XMMPIXPASA-N 1 1 472.601 4.874 1 0 JJAFMO O=c1[nH]c2ccccc2n1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026379130 563026494 /nfs/dbraw/zinc/02/64/94/563026494.db2.gz DYLJDEUIZSKBJX-KCWPFWIISA-N 1 1 474.555 4.502 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N)ncc2C1 ZINC000026645086 563031796 /nfs/dbraw/zinc/03/17/96/563031796.db2.gz KGMVEMHKBMNSJG-RUZDIDTESA-N 1 1 457.622 4.505 1 0 JJAFMO Cc1sc2c(cccc2Cl)c1S(=O)(=O)[N-]c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026717901 563033675 /nfs/dbraw/zinc/03/36/75/563033675.db2.gz RKYBGCLNWVMKTP-UHFFFAOYSA-N 1 1 473.023 4.622 1 0 JJAFMO CCOc1ccc(/C=C/C(=O)NCCCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027709108 563049645 /nfs/dbraw/zinc/04/96/45/563049645.db2.gz YGMXXDXOCQIDHR-BMRADRMJSA-N 1 1 498.671 4.797 1 0 JJAFMO Brc1ccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)cc1 ZINC000028111018 563056464 /nfs/dbraw/zinc/05/64/64/563056464.db2.gz VILQCBMPUVUHPY-AZUAARDMSA-N 1 1 476.378 4.758 1 0 JJAFMO CC(C)[N@@H+](C)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028343938 563060633 /nfs/dbraw/zinc/06/06/33/563060633.db2.gz VXCCXGIHQRKNMQ-VWLOTQADSA-N 1 1 481.637 4.556 1 0 JJAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc(F)c1C(F)(F)F)CC2 ZINC000028521313 563066423 /nfs/dbraw/zinc/06/64/23/563066423.db2.gz LENSCARMPJQNHV-IYBDPMFKSA-N 1 1 479.518 4.514 1 0 JJAFMO C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)C[NH+](CC(=O)[O-])CC3)[C@@H](C)C[N@H+]1Cc1ccccc1 ZINC000028568906 563070223 /nfs/dbraw/zinc/07/02/23/563070223.db2.gz RADOBVBWYWWWKV-UDKTZTBJSA-N 1 1 499.655 4.519 1 0 JJAFMO C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)C[N@@H+](CC(=O)[O-])CC3)[C@@H](C)C[NH+]1Cc1ccccc1 ZINC000028568906 563070224 /nfs/dbraw/zinc/07/02/24/563070224.db2.gz RADOBVBWYWWWKV-UDKTZTBJSA-N 1 1 499.655 4.519 1 0 JJAFMO C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)C[N@H+](CC(=O)[O-])CC3)[C@@H](C)C[NH+]1Cc1ccccc1 ZINC000028568906 563070225 /nfs/dbraw/zinc/07/02/25/563070225.db2.gz RADOBVBWYWWWKV-UDKTZTBJSA-N 1 1 499.655 4.519 1 0 JJAFMO C1CN1[P@]1(N2CCCC2)=NP(N2CCCC2)(N2CCCC2)=[NH+][P@](N2CC2)(N2CCCC2)=N1 ZINC000028764014 563078478 /nfs/dbraw/zinc/07/84/78/563078478.db2.gz ZIKSBLMRSHFIMU-ROJLCIKYSA-N 1 1 499.525 4.853 1 0 JJAFMO CC(=O)NC1CC[NH+](Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822106 563080942 /nfs/dbraw/zinc/08/09/42/563080942.db2.gz LQKZXIBWLKCNBR-UHFFFAOYSA-N 1 1 451.792 4.782 1 0 JJAFMO CCCC[N@@H+](CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 ZINC000028827407 563083093 /nfs/dbraw/zinc/08/30/93/563083093.db2.gz WOOMNCKEYUWJFD-FQEVSTJZSA-N 1 1 466.598 4.509 1 0 JJAFMO CC[C@]12C=C(C(=O)OCCOC(=O)c3ccccc3)n3c4ccccc4c4c3[C@@H]1[N@H+](CCC2)CC4 ZINC000028965257 563089320 /nfs/dbraw/zinc/08/93/20/563089320.db2.gz FHIRDHHCPXVOFW-WNJJXGMVSA-N 1 1 470.569 4.985 1 0 JJAFMO CC[C@]12C=C(C(=O)OCCOC(=O)c3ccccc3)n3c4ccccc4c4c3[C@@H]1[N@@H+](CCC2)CC4 ZINC000028965257 563089321 /nfs/dbraw/zinc/08/93/21/563089321.db2.gz FHIRDHHCPXVOFW-WNJJXGMVSA-N 1 1 470.569 4.985 1 0 JJAFMO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCCN4CCN(C)CC4)cc3)nc2n1 ZINC000028980010 563090399 /nfs/dbraw/zinc/09/03/99/563090399.db2.gz XAWKMEQMBAPUEE-UHFFFAOYSA-N 1 1 498.700 4.808 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C ZINC000029127198 563095570 /nfs/dbraw/zinc/09/55/70/563095570.db2.gz QJNRRDWLNVGLID-UHFFFAOYSA-N 1 1 488.564 4.614 1 0 JJAFMO Cc1ccc2c(cccc2-c2nnc(SCCC[N@H+]3CCc4nc5ccccn5c4CC3)n2C)n1 ZINC000029127319 563095661 /nfs/dbraw/zinc/09/56/61/563095661.db2.gz NJIAHBGDDDILFN-UHFFFAOYSA-N 1 1 483.645 4.569 1 0 JJAFMO CCc1nc2cc3c(cc2s1)CC[N@@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029127507 563095761 /nfs/dbraw/zinc/09/57/61/563095761.db2.gz JNTWHFOMVSHHKK-UHFFFAOYSA-N 1 1 468.652 4.534 1 0 JJAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1ccc(Cl)c(Cl)c1)CC2 ZINC000029252746 563099643 /nfs/dbraw/zinc/09/96/43/563099643.db2.gz BZXGPJRCGVBSOK-UHFFFAOYSA-N 1 1 465.421 4.502 1 0 JJAFMO CC(C)n1nnnc1-c1cccc(NC(=O)NCCC[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 ZINC000029399531 563102389 /nfs/dbraw/zinc/10/23/89/563102389.db2.gz KARFHGPGSOIIMP-NRFANRHFSA-N 1 1 479.604 4.526 1 0 JJAFMO CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3CCCOc2ccc(F)cc2)c2ccccc21 ZINC000029565162 563107367 /nfs/dbraw/zinc/10/73/67/563107367.db2.gz KYGAXAVAUMEVKD-FRIKZZABSA-N 1 1 464.585 4.951 1 0 JJAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CS1 ZINC000034637760 563114337 /nfs/dbraw/zinc/11/43/37/563114337.db2.gz GZAFXIZAXLELIO-VMGNSXQWSA-N 1 1 482.690 4.696 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCC[N@@H+]1CCN2c3ccccc3Cc3ccccc3[C@H]2C1 ZINC000036089513 563122121 /nfs/dbraw/zinc/12/21/21/563122121.db2.gz WAPXCWVANCEDGJ-HHHXNRCGSA-N 1 1 451.570 4.531 1 0 JJAFMO O=C1c2ccccc2C(=O)N1CCCC[N@H+]1CCN2c3ccccc3Cc3ccccc3[C@H]2C1 ZINC000036089513 563122122 /nfs/dbraw/zinc/12/21/22/563122122.db2.gz WAPXCWVANCEDGJ-HHHXNRCGSA-N 1 1 451.570 4.531 1 0 JJAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)/C=C/c3ccccc3)c3ccccc32)CC1 ZINC000036089492 563122125 /nfs/dbraw/zinc/12/21/25/563122125.db2.gz SRVIPQXGTQCEKQ-SDNWHVSQSA-N 1 1 471.992 4.862 1 0 JJAFMO Brc1ccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@H+]4Cc4ccccc4)C3)o2)cc1 ZINC000036338420 563126370 /nfs/dbraw/zinc/12/63/70/563126370.db2.gz VILQCBMPUVUHPY-ICSRJNTNSA-N 1 1 476.378 4.758 1 0 JJAFMO COc1ccc2c(c1)C[C@@H](N(CCC[NH+]1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351924 563127196 /nfs/dbraw/zinc/12/71/96/563127196.db2.gz GIMYUPJVFIIFIM-QFIPXVFZSA-N 1 1 489.035 4.517 1 0 JJAFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccccc3C2)CC1 ZINC000036351914 563127225 /nfs/dbraw/zinc/12/72/25/563127225.db2.gz YQIYAENRFJRKMN-JOCHJYFZSA-N 1 1 459.009 4.508 1 0 JJAFMO O=S(=O)(c1cccc2oc(N3CC[NH+](C4CCCC4)CC3)nc21)c1cccc2ccccc21 ZINC000040391180 563137741 /nfs/dbraw/zinc/13/77/41/563137741.db2.gz RFATTWZKBOOSAY-UHFFFAOYSA-N 1 1 461.587 4.878 1 0 JJAFMO Cc1ccnc(C)c1C(=O)N1CCC([N@@H+](C)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1 ZINC000040392459 563138003 /nfs/dbraw/zinc/13/80/03/563138003.db2.gz GLTOZZZHJGDTFD-UHFFFAOYSA-N 1 1 468.645 4.709 1 0 JJAFMO O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CC[NH+](Cc3ccccc3Cl)CC2)CC1 ZINC000040406294 563140145 /nfs/dbraw/zinc/14/01/45/563140145.db2.gz RVMQZHDDVVRTFF-UHFFFAOYSA-N 1 1 459.421 4.938 1 0 JJAFMO O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000040424564 563142859 /nfs/dbraw/zinc/14/28/59/563142859.db2.gz LOCONFNPDMGOBD-XNFLFYSQSA-N 1 1 461.602 4.644 1 0 JJAFMO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3[nH]c4ccccc4[nH+]3)[C@H]2SC1 ZINC000040466098 563144292 /nfs/dbraw/zinc/14/42/92/563144292.db2.gz QZJGGAQFHRCDDQ-ATIYNZHBSA-N 1 1 496.592 4.865 1 0 JJAFMO O=S(=O)(CCC[NH+]1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000040505961 563145000 /nfs/dbraw/zinc/14/50/00/563145000.db2.gz ABUYIZYPCIAYGQ-UHFFFAOYSA-N 1 1 485.596 4.777 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4c(c5ccc(Cl)c6c5n4CCC6)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040845602 563149174 /nfs/dbraw/zinc/14/91/74/563149174.db2.gz GGVAOPMMDRSQPU-KZNIJNHCSA-N 1 1 489.015 4.646 1 0 JJAFMO CCCC[N@@H+](Cc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916145 563155669 /nfs/dbraw/zinc/15/56/69/563155669.db2.gz PODSFDFGSIIPFC-JOCHJYFZSA-N 1 1 479.369 4.509 1 0 JJAFMO CCCC[N@@H+](Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918821 563156502 /nfs/dbraw/zinc/15/65/02/563156502.db2.gz NSJSKUPUYUFOTI-QFIPXVFZSA-N 1 1 479.369 4.509 1 0 JJAFMO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@H+](CCc2ccccc2)CC3)c1 ZINC000040936158 563157966 /nfs/dbraw/zinc/15/79/66/563157966.db2.gz ZDTBJKAQUOZWHX-UHFFFAOYSA-N 1 1 460.599 4.530 1 0 JJAFMO Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4c(Cl)cccc4Cl)CC3)cc1CC2 ZINC000040937410 563158280 /nfs/dbraw/zinc/15/82/80/563158280.db2.gz OCLASYYSGWGGGK-UHFFFAOYSA-N 1 1 470.404 4.832 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 ZINC000040937468 563158323 /nfs/dbraw/zinc/15/83/23/563158323.db2.gz SSFDPERWQHCWII-HXUWFJFHSA-N 1 1 453.533 4.657 1 0 in-vitro JJAFMO C[C@@H](CCc1c[nH]c2ccc(F)cc12)[N@@H+](CC1CC1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040939556 563158704 /nfs/dbraw/zinc/15/87/04/563158704.db2.gz RTLBWSTYHWYGOI-HNAYVOBHSA-N 1 1 453.533 4.582 1 0 in-vitro JJAFMO O=S(=O)(Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1ccccc1C(F)(F)F ZINC000045188757 563174979 /nfs/dbraw/zinc/17/49/79/563174979.db2.gz CVFOPUSOPYXPCA-UHFFFAOYSA-N 1 1 495.611 4.999 1 0 JJAFMO O=C(Nc1cccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000045188930 563175097 /nfs/dbraw/zinc/17/50/97/563175097.db2.gz ROQDHSKUEPPKLP-UHFFFAOYSA-N 1 1 469.507 4.981 1 0 JJAFMO O=C(Nc1cccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000045188930 563175098 /nfs/dbraw/zinc/17/50/98/563175098.db2.gz ROQDHSKUEPPKLP-UHFFFAOYSA-N 1 1 469.507 4.981 1 0 JJAFMO O=S(=O)(Nc1cc2c(cc1O)CC[N@H+](C1CCC1)CC2)c1ccc(-c2ccc(F)cc2)cc1 ZINC000045193214 563176687 /nfs/dbraw/zinc/17/66/87/563176687.db2.gz GBZRMNPRJYLYFJ-UHFFFAOYSA-N 1 1 466.578 4.952 1 0 JJAFMO O=S(=O)(Nc1cc2c(cc1O)CC[N@@H+](C1CCC1)CC2)c1ccc(-c2ccc(F)cc2)cc1 ZINC000045193214 563176688 /nfs/dbraw/zinc/17/66/88/563176688.db2.gz GBZRMNPRJYLYFJ-UHFFFAOYSA-N 1 1 466.578 4.952 1 0 JJAFMO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 ZINC000045201710 563178340 /nfs/dbraw/zinc/17/83/40/563178340.db2.gz PPLKFSZLXIYFIY-OAQYLSRUSA-N 1 1 451.368 4.592 1 0 JJAFMO Fc1cccc(COc2ccc(-n3ccc4c3nc[nH+]c4NCCCn3ccnc3)cc2Cl)n1 ZINC000045201644 563178373 /nfs/dbraw/zinc/17/83/73/563178373.db2.gz TZDVZUWKZNPKDH-UHFFFAOYSA-N 1 1 477.931 4.886 1 0 JJAFMO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CC[N@@H+](Cc3ccc(F)cc3Cl)C2)no1 ZINC000045321785 563188263 /nfs/dbraw/zinc/18/82/63/563188263.db2.gz DMGPOSNKCIDPJT-HXUWFJFHSA-N 1 1 454.933 4.665 1 0 JJAFMO COc1ccc(C(=O)N2CCC(C[N@H+]3CCOC(c4ccccc4)(c4ccccc4)C3)CC2)cc1 ZINC000045322319 563188475 /nfs/dbraw/zinc/18/84/75/563188475.db2.gz AGBXVUVXNSCLPY-UHFFFAOYSA-N 1 1 470.613 4.823 1 0 JJAFMO O=C(Nc1cccc(C[N@H+]2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000045323402 563188854 /nfs/dbraw/zinc/18/88/54/563188854.db2.gz VAVABODSFKPMOC-UHFFFAOYSA-N 1 1 458.393 4.677 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(C)(C)C)cc3)C2)n1C ZINC000049032051 563197892 /nfs/dbraw/zinc/19/78/92/563197892.db2.gz KBYDKOYJEQUBOE-NBGIEHNGSA-N 1 1 451.640 4.832 1 0 JJAFMO C[C@@H](CCc1ccccc1)NC(=O)/C=C\C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049808423 563204347 /nfs/dbraw/zinc/20/43/47/563204347.db2.gz JFUNHORESBIAIM-DRSJLOCZSA-N 1 1 481.640 4.614 1 0 JJAFMO COc1ccc([C@@]23C[C@@H]2C[N@@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F ZINC000058512380 563206807 /nfs/dbraw/zinc/20/68/07/563206807.db2.gz OPTJHAAZKYNBRY-ZHRRBRCNSA-N 1 1 493.555 4.562 1 0 JJAFMO COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(F)c(Cl)c1)[NH+]1CCCCCC1 ZINC000058523662 563206886 /nfs/dbraw/zinc/20/68/86/563206886.db2.gz DUDNDSSCNSGTAA-FQEVSTJZSA-N 1 1 458.958 4.522 1 0 JJAFMO COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000058614453 563208458 /nfs/dbraw/zinc/20/84/58/563208458.db2.gz JUDDTCQAVPIYCO-SJQTYIEFSA-N 1 1 457.614 4.772 1 0 JJAFMO CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000061921166 563210942 /nfs/dbraw/zinc/21/09/42/563210942.db2.gz LUZAXXCMDSTBSM-LBNVMWSVSA-N 1 1 481.596 4.879 3 0 JJAFMO NC(=O)C[N@@H+]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000000606386 562918711 /nfs/dbraw/zinc/91/87/11/562918711.db2.gz SUZSWSSXVHSRLT-ICSRJNTNSA-N 1 1 460.418 4.932 1 0 in-vivo JJAFMO NC(=O)C[N@H+]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000000606386 562918713 /nfs/dbraw/zinc/91/87/13/562918713.db2.gz SUZSWSSXVHSRLT-ICSRJNTNSA-N 1 1 460.418 4.932 1 0 in-vivo JJAFMO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[N@@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)O2 ZINC000003985906 562931499 /nfs/dbraw/zinc/93/14/99/562931499.db2.gz KMNLASVDSCDDGU-AARISIMOSA-N 1 1 496.629 4.736 1 0 JJAFMO C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011813306 562957735 /nfs/dbraw/zinc/95/77/35/562957735.db2.gz XKUPUQSLPYDOTE-LJQANCHMSA-N 1 1 487.554 4.773 1 0 JJAFMO C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011813308 562957755 /nfs/dbraw/zinc/95/77/55/562957755.db2.gz XKUPUQSLPYDOTE-IBGZPJMESA-N 1 1 487.554 4.773 1 0 JJAFMO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4C[N@H+](C)CC[C@H]43)cc2)cc1 ZINC000012582835 562960617 /nfs/dbraw/zinc/96/06/17/562960617.db2.gz HUHRVJNGMGWGMI-XTEPFMGCSA-N 1 1 483.612 4.793 3 0 JJAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 ZINC000013558930 562974544 /nfs/dbraw/zinc/97/45/44/562974544.db2.gz DZMCQQCVAUJLQQ-HXUWFJFHSA-N 1 1 492.538 4.654 1 0 JJAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c(n(CC4CCCCC4)c1[C@@H]3O5)CCCC2 ZINC000013586589 562976726 /nfs/dbraw/zinc/97/67/26/562976726.db2.gz XZRPKQLMWUXWPM-QVDUQQMDSA-N 1 1 474.645 4.572 1 0 JJAFMO CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CC[N@@H+](CCc3ccccc3)CCC2=O)cc1 ZINC000013661804 562982417 /nfs/dbraw/zinc/98/24/17/562982417.db2.gz GOQZLHYAKYXTHV-VWLOTQADSA-N 1 1 467.679 4.929 3 0 JJAFMO Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013739897 562986635 /nfs/dbraw/zinc/98/66/35/562986635.db2.gz ZSXCQUHBSATCCZ-YZMBXOLFSA-N 1 1 483.608 4.695 1 0 JJAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C(C)C)cc1)[N@H+]2C/C=C/I ZINC000013761888 562990238 /nfs/dbraw/zinc/99/02/38/562990238.db2.gz IFHWCFRFKGCQMZ-GFDGQIBGSA-N 1 1 453.364 4.868 1 0 JJAFMO CC(C)[NH+]1CC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1 ZINC000014959687 563008280 /nfs/dbraw/zinc/00/82/80/563008280.db2.gz ALVPSRKMFSCXAQ-UHFFFAOYSA-N 1 1 454.983 4.882 1 0 JJAFMO O[C@@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000019360478 563014897 /nfs/dbraw/zinc/01/48/97/563014897.db2.gz FRNMVZXBCHKPGE-MHZLTWQESA-N 1 1 466.572 4.812 1 0 JJAFMO Fc1ccc([C@@H]2C[C@@H]([NH+]3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022441353 563016867 /nfs/dbraw/zinc/01/68/67/563016867.db2.gz ADJUKJVEVGOWPC-LADGPHEKSA-N 1 1 473.061 4.665 1 0 JJAFMO Fc1ccc([C@@H]2C[C@@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1 ZINC000022441353 563016868 /nfs/dbraw/zinc/01/68/68/563016868.db2.gz ADJUKJVEVGOWPC-LADGPHEKSA-N 1 1 473.061 4.665 1 0 JJAFMO O=C1c2ccccc2CC[C@H]1C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022927622 563017816 /nfs/dbraw/zinc/01/78/16/563017816.db2.gz ODGVGANRUNPGAN-MHZLTWQESA-N 1 1 454.614 4.856 1 0 JJAFMO Fc1ccc(C(OCC[NH+]2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1 ZINC000022938640 563019255 /nfs/dbraw/zinc/01/92/55/563019255.db2.gz WYPGDIUNVVQDKO-UHFFFAOYSA-N 1 1 462.544 4.765 1 0 JJAFMO O=C(NCCC[N@@H+](CCNC(=O)OCc1ccccc1)CCc1ccccc1)OCc1ccccc1 ZINC000026398021 563027457 /nfs/dbraw/zinc/02/74/57/563027457.db2.gz CXXPUELKWBPVNR-UHFFFAOYSA-N 1 1 489.616 4.774 1 0 JJAFMO C[N@@H+](CCc1ccccc1)Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499617 563028977 /nfs/dbraw/zinc/02/89/77/563028977.db2.gz ZICURJLMVIGHCT-UHFFFAOYSA-N 1 1 492.505 4.945 1 0 JJAFMO Cc1ccc([C@H]2C[C@@H]([NH+]3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669078 563033236 /nfs/dbraw/zinc/03/32/36/563033236.db2.gz JRIOFYBJCTZIOW-XNMGPUDCSA-N 1 1 481.084 4.989 1 0 JJAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671156 563033306 /nfs/dbraw/zinc/03/33/06/563033306.db2.gz CVLNVCXWAROBFP-RSXGOPAZSA-N 1 1 467.057 4.680 1 0 JJAFMO CO[C@@]12CCC(=O)C[C@@]13CC[N@@H+](CC1CC1)[C@@H]2Cc1cccc(OC(=O)/C=C/c2ccccc2)c13 ZINC000026961947 563038123 /nfs/dbraw/zinc/03/81/23/563038123.db2.gz UCEYZOMMMQJYCR-QFQHHULESA-N 1 1 471.597 4.722 1 0 JJAFMO C[C@H](Nc1nccc(-c2nc(C3(O)CC[NH+](C)CC3)[nH]c2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027183902 563040885 /nfs/dbraw/zinc/04/08/85/563040885.db2.gz HTAJXZRIRSJMGV-SFHVURJKSA-N 1 1 472.568 4.759 1 0 JJAFMO CC(C)C[NH+](CCCN1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1)CC(C)C ZINC000027210194 563041923 /nfs/dbraw/zinc/04/19/23/563041923.db2.gz CYAAUOKQJIOUOE-UHFFFAOYSA-N 1 1 466.714 4.581 1 0 JJAFMO O=C(/C=C/C=C/c1cccnc1)NCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027657205 563049356 /nfs/dbraw/zinc/04/93/56/563049356.db2.gz OCWNSNIHFUNJPT-CUUDWAJESA-N 1 1 466.629 4.565 1 0 JJAFMO CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=[NH+]CCO1 ZINC000028087861 563055497 /nfs/dbraw/zinc/05/54/97/563055497.db2.gz ANDLTDXLDXVFIY-UHFFFAOYSA-N 1 1 498.370 4.711 1 0 JJAFMO CCNC(=O)c1ccc(C(c2ccc(C(N)=O)cc2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028456013 563064111 /nfs/dbraw/zinc/06/41/11/563064111.db2.gz WUPVIRQMADHFDN-WMPKNSHKSA-N 1 1 469.585 4.757 1 0 JJAFMO CC[N@@H+](CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766700 563078766 /nfs/dbraw/zinc/07/87/66/563078766.db2.gz ZRKQJYGAMOSHJK-JOCHJYFZSA-N 1 1 471.594 4.537 1 0 JJAFMO OCCN1CC[NH+](CCCOc2ccc(C3O[C@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 ZINC000028816148 563079398 /nfs/dbraw/zinc/07/93/98/563079398.db2.gz YNRIPWIHEKLVNG-FQLXRVMXSA-N 1 1 488.628 4.593 1 0 JJAFMO Oc1ccc2c(c1)C[C@@H]([N@H+](CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2 ZINC000028964161 563089288 /nfs/dbraw/zinc/08/92/88/563089288.db2.gz KNYXBOOAPFHWMJ-SANMLTNESA-N 1 1 461.675 4.678 1 0 JJAFMO CCCC[N@@H+](C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 ZINC000029563628 563107163 /nfs/dbraw/zinc/10/71/63/563107163.db2.gz MCXSTXQHXWQOIL-UIOOFZCWSA-N 1 1 457.703 4.947 1 0 JJAFMO CC(=O)O[C@H]1[C@@H](N2CCOCC2)C[C@H]2[C@@H]3CC=C4C[C@@H]([NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000031870604 563108691 /nfs/dbraw/zinc/10/86/91/563108691.db2.gz YKZMKGHWQZKTFR-IPQAMJNRSA-N 1 1 470.698 4.656 1 0 JJAFMO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+]1CC(Oc2cc(O)ccc2F)C1 ZINC000034984800 563117746 /nfs/dbraw/zinc/11/77/46/563117746.db2.gz FYLDYFDWQWVALO-UHFFFAOYSA-N 1 1 462.565 4.625 1 0 JJAFMO CCOc1csc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CC[NH+](C)CC3)c3ccccc32)c1 ZINC000036089384 563121991 /nfs/dbraw/zinc/12/19/91/563121991.db2.gz RHBLTDJVNDWGHH-UHFFFAOYSA-N 1 1 496.036 4.922 1 0 JJAFMO COc1ccc(C[C@H]([NH3+])C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1 ZINC000036216189 563124326 /nfs/dbraw/zinc/12/43/26/563124326.db2.gz MUDAEJKPSDQRAY-UIOOFZCWSA-N 1 1 466.585 4.590 1 0 JJAFMO Cc1nc([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(F)cc2)[nH]c1-c1ccccc1 ZINC000036269769 563125039 /nfs/dbraw/zinc/12/50/39/563125039.db2.gz AQWPTEYHBXESRD-DQEYMECFSA-N 1 1 454.549 4.720 1 0 JJAFMO CC[N@@H+](CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc21 ZINC000040864815 563150875 /nfs/dbraw/zinc/15/08/75/563150875.db2.gz NETRLLSVGQMPMO-UHFFFAOYSA-N 1 1 486.872 4.748 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCCn1ccc3cccc(F)c31)CC1CC1)CO2 ZINC000040937029 563158154 /nfs/dbraw/zinc/15/81/54/563158154.db2.gz CDFCDFGLNNVGET-LJQANCHMSA-N 1 1 453.533 4.514 1 0 in-vitro JJAFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)N(C)C2CCCCC2)cc1OC ZINC000042891198 563163581 /nfs/dbraw/zinc/16/35/81/563163581.db2.gz BADLGKGMDLCRRC-XMMPIXPASA-N 1 1 496.648 4.654 1 0 JJAFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)N(C)C2CCCCC2)cc1OC ZINC000042891198 563163582 /nfs/dbraw/zinc/16/35/82/563163582.db2.gz BADLGKGMDLCRRC-XMMPIXPASA-N 1 1 496.648 4.654 1 0 JJAFMO CCC[N@@H+](CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043073990 563166518 /nfs/dbraw/zinc/16/65/18/563166518.db2.gz VPRUUPSNGKFQJD-QHCPKHFHSA-N 1 1 477.674 4.634 1 0 JJAFMO O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CC[NH+](Cc2ccnnc2)CC1 ZINC000043203620 563168680 /nfs/dbraw/zinc/16/86/80/563168680.db2.gz OLGOESKHTHMVLF-UHFFFAOYSA-N 1 1 480.410 4.620 1 0 JJAFMO CCOc1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189924 563175452 /nfs/dbraw/zinc/17/54/52/563175452.db2.gz PMRQUNNZGSYKFK-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189924 563175454 /nfs/dbraw/zinc/17/54/54/563175454.db2.gz PMRQUNNZGSYKFK-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCOc1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189924 563175456 /nfs/dbraw/zinc/17/54/56/563175456.db2.gz PMRQUNNZGSYKFK-UHFFFAOYSA-N 1 1 459.590 4.751 1 0 JJAFMO CCCCC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045201336 563178061 /nfs/dbraw/zinc/17/80/61/563178061.db2.gz KWEVGQKRQVGYFY-OAQYLSRUSA-N 1 1 497.583 4.891 1 0 JJAFMO Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCCC[NH+](C)C ZINC000045201734 563178312 /nfs/dbraw/zinc/17/83/12/563178312.db2.gz BMAVZXZCBRMTHQ-FQEVSTJZSA-N 1 1 464.437 4.637 1 0 JJAFMO COc1cc2c(c(Cl)c1OC)CC[N@@H+](Cc1ccccc1)C[C@H]2c1ccc(C(N)=O)cc1 ZINC000045201868 563178451 /nfs/dbraw/zinc/17/84/51/563178451.db2.gz JHDVCMYGSCXOEB-QFIPXVFZSA-N 1 1 450.966 4.646 1 0 JJAFMO O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@@H]2CC[N@@H+](CC3CCCCC3)C2)c1 ZINC000045202149 563178597 /nfs/dbraw/zinc/17/85/97/563178597.db2.gz VLZCXWCIVHZNGQ-JOCHJYFZSA-N 1 1 476.042 4.525 1 0 JJAFMO C[C@@H](CN1CC[NH+](C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045229231 563180659 /nfs/dbraw/zinc/18/06/59/563180659.db2.gz SNCYMROYHMKNFS-IBGZPJMESA-N 1 1 471.580 4.858 1 0 JJAFMO O=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(CNC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000045229663 563180935 /nfs/dbraw/zinc/18/09/35/563180935.db2.gz OXBBJYMFYQTNQV-UHFFFAOYSA-N 1 1 492.019 4.753 1 0 JJAFMO CCCCC[N@H+]1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 ZINC000045230403 563181147 /nfs/dbraw/zinc/18/11/47/563181147.db2.gz OCFKMJPRNQJUMM-FQEVSTJZSA-N 1 1 483.556 4.501 1 0 JJAFMO O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1cc[nH+]c(NCCc2ccc(F)cc2)n1 ZINC000045303123 563187143 /nfs/dbraw/zinc/18/71/43/563187143.db2.gz ZCADNJRNGXBXEJ-QHCPKHFHSA-N 1 1 475.593 4.671 1 0 JJAFMO C[C@@H](CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000045386310 563194515 /nfs/dbraw/zinc/19/45/15/563194515.db2.gz DPYUFQCUTCRCNH-IBGZPJMESA-N 1 1 491.579 4.738 1 0 JJAFMO C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn32)cc1 ZINC000049089285 563201916 /nfs/dbraw/zinc/20/19/16/563201916.db2.gz YLZMRFLWQLYPJH-GOTSBHOMSA-N 1 1 492.558 4.863 1 0 JJAFMO Cc1[nH+]ccn1CC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1 ZINC000058506479 563206736 /nfs/dbraw/zinc/20/67/36/563206736.db2.gz ABMXKXQKGDYUBE-UHFFFAOYSA-N 1 1 485.592 4.635 1 0 JJAFMO Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C2(CC[NH+]3CCOCC3)CCCCC2)c1=O ZINC000058506161 563206746 /nfs/dbraw/zinc/20/67/46/563206746.db2.gz CFAZSYQAAMGBBF-UHFFFAOYSA-N 1 1 493.692 4.873 1 0 JJAFMO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccn2)n1C ZINC000058541555 563207202 /nfs/dbraw/zinc/20/72/02/563207202.db2.gz UZZGHOFNYYNNTC-UHFFFAOYSA-N 1 1 486.447 4.644 1 0 JJAFMO O=C(NCc1cccc(-c2cccc(-c3cc4c[nH+]ccc4[nH]3)c2O)c1)[C@H](CO)c1ccccc1 ZINC000101410014 581102030 /nfs/dbraw/zinc/10/20/30/581102030.db2.gz NSGWHFJPPBUEBV-RUZDIDTESA-N 1 1 463.537 4.946 1 0 JJAFMO C[C@]12C[C@@H]3C=C[C@H]1[C@H](O)[C@]14C=C[C@@H]5C[C@]1(C[C@]41CCC[C@@H]1[C@@H]5[NH2+]CCNC1CCCCC1)[C@@](O)(C3)C2 ZINC000085547520 560072320 /nfs/dbraw/zinc/07/23/20/560072320.db2.gz YCVUXZLAQBBJDL-JKNBFTPMSA-N 1 1 492.748 4.718 1 0 biogenic,in-vitro JJAFMO Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000009731731 562956863 /nfs/dbraw/zinc/95/68/63/562956863.db2.gz BIMKBNAHNNPTBJ-IBGZPJMESA-N 1 1 473.061 4.754 3 0 JJAFMO Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC000009731731 562956865 /nfs/dbraw/zinc/95/68/65/562956865.db2.gz BIMKBNAHNNPTBJ-IBGZPJMESA-N 1 1 473.061 4.754 3 0 JJAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2c(Cl)coc21 ZINC000013559417 562974901 /nfs/dbraw/zinc/97/49/01/562974901.db2.gz NARYDJIDKAGQQC-UHFFFAOYSA-N 1 1 468.941 4.883 1 0 JJAFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013607584 562978913 /nfs/dbraw/zinc/97/89/13/562978913.db2.gz XHCMMJPZXZJLCC-MRXNPFEDSA-N 1 1 453.486 4.504 1 0 JJAFMO COc1cc(OC)c([C@H](CC[N@H+]2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013661033 562982160 /nfs/dbraw/zinc/98/21/60/562982160.db2.gz VIPRTRNGEWTKTJ-IEBWSBKVSA-N 1 1 465.546 4.793 3 0 JJAFMO CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[N@H+](CC(C)C)CCC2=O)cc1 ZINC000013661728 562982391 /nfs/dbraw/zinc/98/23/91/562982391.db2.gz NWXICEPWODUDLY-DEOSSOPVSA-N 1 1 453.652 4.539 3 0 JJAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21 ZINC000013807882 562995482 /nfs/dbraw/zinc/99/54/82/562995482.db2.gz ZIVFAPRHMPCVDA-WMLDXEAASA-N 1 1 482.005 4.641 1 0 JJAFMO O=C(COc1ccc(F)c(F)c1)N[C@@H]1CC[N@@H+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 ZINC000013983804 563005379 /nfs/dbraw/zinc/00/53/79/563005379.db2.gz VZMILDAGQMGANU-GOSISDBHSA-N 1 1 479.449 4.544 1 0 JJAFMO O[C@H](COc1cccc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934345 563018780 /nfs/dbraw/zinc/01/87/80/563018780.db2.gz HCAARZRRSRHWTD-MHZLTWQESA-N 1 1 452.598 4.987 1 0 JJAFMO O[C@H](COc1cccc2ncccc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022934421 563018895 /nfs/dbraw/zinc/01/88/95/563018895.db2.gz NQSONKXPQBKAJV-VWLOTQADSA-N 1 1 489.566 4.660 1 0 JJAFMO O=C(CCC[NH+]1CCN(CC(=O)c2ccccc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000022940094 563019644 /nfs/dbraw/zinc/01/96/44/563019644.db2.gz GHARLGUMQHLHLN-SSEXGKCCSA-N 1 1 499.680 4.779 1 0 JJAFMO Cc1c2c(c(C)c(O)c1C)[C@@H](C[N@@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964865 563020613 /nfs/dbraw/zinc/02/06/13/563020613.db2.gz UQTBFJKRXXWVLC-TUNPGAEXSA-N 1 1 496.629 4.907 1 0 JJAFMO O[C@H](COc1ccccc1)C[NH+]1CCN([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156550 563022653 /nfs/dbraw/zinc/02/26/53/563022653.db2.gz QANOARAUKJDLGL-AZGAKELHSA-N 1 1 470.535 4.852 1 0 JJAFMO COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CC[N@@H+](Cc3ccccc3)C2)co1 ZINC000026172248 563023434 /nfs/dbraw/zinc/02/34/34/563023434.db2.gz HKAWCIGAEVMZGN-SFHVURJKSA-N 1 1 456.384 4.724 1 0 JJAFMO C/C(=C(\F)C(=O)Nc1ccc(-c2ccncc2S(C)(=O)=O)cc1)c1ccc2cc[nH+]c(N)c2c1 ZINC000026174884 563023549 /nfs/dbraw/zinc/02/35/49/563023549.db2.gz UUIVXUYMNOSHGE-HZHRSRAPSA-N 1 1 476.533 4.622 1 0 JJAFMO CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1 ZINC000026379681 563026619 /nfs/dbraw/zinc/02/66/19/563026619.db2.gz HFJMMMQACHPLEQ-PLQXJYEYSA-N 1 1 465.594 4.980 1 0 JJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N(C)C)ncc2C1 ZINC000026647207 563031859 /nfs/dbraw/zinc/03/18/59/563031859.db2.gz YUOYSSGZLHUBKV-HHHXNRCGSA-N 1 1 485.676 4.989 1 0 JJAFMO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 ZINC000027655112 563049009 /nfs/dbraw/zinc/04/90/09/563049009.db2.gz NYJQDRAQWHOURO-NXVZURFXSA-N 1 1 468.645 4.707 1 0 JJAFMO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc21 ZINC000028245598 563058851 /nfs/dbraw/zinc/05/88/51/563058851.db2.gz KKTSSEGXCGRMLE-ZRAZOOHCSA-N 1 1 465.597 4.917 1 0 JJAFMO CCOc1ccc2c(c1)CC[C@@H]([N@@H+](CC)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766553 563078646 /nfs/dbraw/zinc/07/86/46/563078646.db2.gz INGUVLLWJBVNKB-HSZRJFAPSA-N 1 1 455.595 4.919 1 0 JJAFMO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[N@@H+](C)Cc1cc(C)no1)c1ccccc1 ZINC000028953410 563087940 /nfs/dbraw/zinc/08/79/40/563087940.db2.gz AEVUQVQJMYYUSL-AREMUKBSSA-N 1 1 466.532 4.876 1 0 JJAFMO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[N@H+](C)Cc1cc(C)no1)c1ccccc1 ZINC000028953410 563087941 /nfs/dbraw/zinc/08/79/41/563087941.db2.gz AEVUQVQJMYYUSL-AREMUKBSSA-N 1 1 466.532 4.876 1 0 JJAFMO CC[C@@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@H+]1C ZINC000028953888 563088121 /nfs/dbraw/zinc/08/81/21/563088121.db2.gz SIDVBQDFMHLOEZ-NLFFAJNJSA-N 1 1 475.637 4.723 1 0 JJAFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2 ZINC000029063211 563094091 /nfs/dbraw/zinc/09/40/91/563094091.db2.gz OWDKQYZKJSCJLQ-UHFFFAOYSA-N 1 1 468.557 4.500 1 0 JJAFMO O=S(=O)(c1ccccc1Cl)N1CCC([N@H+]2CCC[C@](O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125974 563094984 /nfs/dbraw/zinc/09/49/84/563094984.db2.gz LSJKGCBBXDLQIF-HSZRJFAPSA-N 1 1 483.461 4.520 1 0 JJAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3ccc4nc(C(C)(F)F)oc4c3CC2)n1C ZINC000029127485 563095788 /nfs/dbraw/zinc/09/57/88/563095788.db2.gz YBTBFDQBPQHZEV-UHFFFAOYSA-N 1 1 488.564 4.614 1 0 JJAFMO COc1ccc2cc(C(=O)N[C@H](C[N@H+]3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1 ZINC000029134237 563097758 /nfs/dbraw/zinc/09/77/58/563097758.db2.gz PAGRLELOHWXHCM-RPFZEFQRSA-N 1 1 463.622 4.936 1 0 JJAFMO Cc1ccc(C[N@H+](C)[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000029135756 563098126 /nfs/dbraw/zinc/09/81/26/563098126.db2.gz TVEKYYHXQZFAMC-GOTSBHOMSA-N 1 1 475.555 4.611 1 0 JJAFMO CC(=O)c1cc(NC(=O)NCCC[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 ZINC000029399195 563102442 /nfs/dbraw/zinc/10/24/42/563102442.db2.gz PSTIGTLOMGJZKB-NRFANRHFSA-N 1 1 453.558 4.697 1 0 JJAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5cc6ccccc6cc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000029412079 563103275 /nfs/dbraw/zinc/10/32/75/563103275.db2.gz PCEYYSAPCNDDRK-QVDUQQMDSA-N 1 1 464.565 4.726 1 0 JJAFMO O=S1(=O)Nc2cccc3cccc(c32)N1CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029564490 563107288 /nfs/dbraw/zinc/10/72/88/563107288.db2.gz ZBMRQNIVMHCNOM-UHFFFAOYSA-N 1 1 478.593 4.892 1 0 JJAFMO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4C[N@H+](C)CC[C@H]43)cc2)cc1 ZINC000033880700 563111133 /nfs/dbraw/zinc/11/11/33/563111133.db2.gz HUHRVJNGMGWGMI-IXCJQBJRSA-N 1 1 483.612 4.793 3 0 JJAFMO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4C[N@H+](C)CC[C@@H]43)cc2)cc1 ZINC000033880699 563111152 /nfs/dbraw/zinc/11/11/52/563111152.db2.gz HUHRVJNGMGWGMI-IAPPQJPRSA-N 1 1 483.612 4.793 3 0 JJAFMO c1ccc(CNCc2ccc(CN(CC[NH2+]Cc3ccccn3)[C@H]3CCCc4cccnc43)cc2)nc1 ZINC000034016611 563111832 /nfs/dbraw/zinc/11/18/32/563111832.db2.gz DTLFISKHFHZEGV-PMERELPUSA-N 1 1 492.671 4.831 1 0 JJAFMO COc1cc(O)c([C@H](CC[N@H+]2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000034961386 563117788 /nfs/dbraw/zinc/11/77/88/563117788.db2.gz IAHVIMBCBUXBEG-FXAWDEMLSA-N 1 1 459.583 4.689 3 0 JJAFMO O=S(=O)(NCCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Br)cc1 ZINC000035190796 563119320 /nfs/dbraw/zinc/11/93/20/563119320.db2.gz TVICDZHIJDLWFU-UHFFFAOYSA-N 1 1 468.804 4.821 1 0 JJAFMO COc1ccccc1CNN1c2ccc(Cl)cc2N=C(N2CC[NH+](C)CC2)c2ccccc21 ZINC000036089398 563121999 /nfs/dbraw/zinc/12/19/99/563121999.db2.gz METGQDKTGGXZGK-UHFFFAOYSA-N 1 1 461.997 4.831 1 0 JJAFMO Brc1cccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@H]4C3)o2)c1 ZINC000036338414 563126377 /nfs/dbraw/zinc/12/63/77/563126377.db2.gz GMILNIQUGIQVFJ-QUCCMNQESA-N 1 1 476.378 4.758 1 0 JJAFMO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccc(F)cc4)cc2)C3)CC1 ZINC000038149884 563132277 /nfs/dbraw/zinc/13/22/77/563132277.db2.gz YXGMOLUCRGSUHF-PMERELPUSA-N 1 1 499.630 4.786 1 0 JJAFMO COC(=O)[C@](CCC[N@@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040394446 563138798 /nfs/dbraw/zinc/13/87/98/563138798.db2.gz SGHMOVIPJAPWBW-MHZLTWQESA-N 1 1 451.611 4.983 1 0 JJAFMO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000040632219 563147139 /nfs/dbraw/zinc/14/71/39/563147139.db2.gz HFPMSLYRJZWXDH-YZZONZIWSA-N 1 1 457.614 4.859 1 0 JJAFMO C[N@H+](CCC(=O)N1CCN(c2cccc(F)c2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040897429 563154103 /nfs/dbraw/zinc/15/41/03/563154103.db2.gz DUAFNWPDFMFEEG-UHFFFAOYSA-N 1 1 457.593 4.999 1 0 JJAFMO CC(C)[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916640 563155691 /nfs/dbraw/zinc/15/56/91/563155691.db2.gz FUPNSCWQMGLFQG-OAQYLSRUSA-N 1 1 455.336 4.662 1 0 JJAFMO CCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040934038 563157161 /nfs/dbraw/zinc/15/71/61/563157161.db2.gz OPKMWPMRVWCDMV-UHFFFAOYSA-N 1 1 474.392 4.535 1 0 JJAFMO CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040935764 563157805 /nfs/dbraw/zinc/15/78/05/563157805.db2.gz KOGCUICFFHZSOM-UHFFFAOYSA-N 1 1 474.392 4.535 1 0 JJAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 ZINC000040937651 563158404 /nfs/dbraw/zinc/15/84/04/563158404.db2.gz WFDMGKLHBPGAOB-SFHVURJKSA-N 1 1 455.961 4.850 1 0 in-vitro JJAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3c1cccc3Cl)C1CCC1)CO2 ZINC000040938825 563158627 /nfs/dbraw/zinc/15/86/27/563158627.db2.gz FMNSGIWMBXUZFQ-QGZVFWFLSA-N 1 1 455.961 4.850 1 0 in-vitro JJAFMO CNC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040943314 563159070 /nfs/dbraw/zinc/15/90/70/563159070.db2.gz XRIBIYDLZXHJGK-LJQANCHMSA-N 1 1 453.533 4.597 1 0 in-vitro JJAFMO O=S(=O)(NCCC[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1 ZINC000040952715 563160121 /nfs/dbraw/zinc/16/01/21/563160121.db2.gz SBUQDLLDTGCUFS-UHFFFAOYSA-N 1 1 478.445 4.637 1 0 JJAFMO O=C(CN(CCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1ccncc1)C1CCCCC1 ZINC000043072738 563166407 /nfs/dbraw/zinc/16/64/07/563166407.db2.gz YLBSLARHUPJZLA-UHFFFAOYSA-N 1 1 450.970 4.987 1 0 JJAFMO CO[C@H]1CCC[N@H+](Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 ZINC000045288385 563184517 /nfs/dbraw/zinc/18/45/17/563184517.db2.gz IMGBGQXFXWBGTO-INIZCTEOSA-N 1 1 498.430 4.667 1 0 JJAFMO CO[C@H]1CCC[N@@H+](Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)C1 ZINC000045288385 563184518 /nfs/dbraw/zinc/18/45/18/563184518.db2.gz IMGBGQXFXWBGTO-INIZCTEOSA-N 1 1 498.430 4.667 1 0 JJAFMO O=C1COC2(CN1C[C@H]1CC[N@H+](Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045166857 563172905 /nfs/dbraw/zinc/17/29/05/563172905.db2.gz WWDDUSKSXZRBGX-FQEVSTJZSA-N 1 1 474.988 4.651 1 0 JJAFMO CN(CC[N@@H+](C)C[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000045193857 563176939 /nfs/dbraw/zinc/17/69/39/563176939.db2.gz ZBYMYTLWDADAGM-PMACEKPBSA-N 1 1 466.236 4.931 1 0 JJAFMO O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@H]2CC[N@@H+](CC3CCCCC3)C2)c1 ZINC000045202151 563178583 /nfs/dbraw/zinc/17/85/83/563178583.db2.gz VLZCXWCIVHZNGQ-QFIPXVFZSA-N 1 1 476.042 4.525 1 0 JJAFMO Nc1[nH]c2c(ccnc2-c2[nH]c(Br)c(CCc3ccccc3)c2Br)[nH+]1 ZINC000045286602 563184049 /nfs/dbraw/zinc/18/40/49/563184049.db2.gz RVDXCFLIZBRLSI-UHFFFAOYSA-N 1 1 461.161 4.845 1 0 JJAFMO COc1cc2[nH+]ccc(OC(=O)c3cc(Br)cc(Br)c3)c2c(OC)c1 ZINC000045299064 563185298 /nfs/dbraw/zinc/18/52/98/563185298.db2.gz HJGBSJDCEKCTQB-UHFFFAOYSA-N 1 1 467.113 4.996 1 0 JJAFMO O=C(NCCOc1ccccc1)[C@H](Cc1ccccc1)Nc1cc[nH+]c(NCC2CCCCC2)n1 ZINC000045301660 563185872 /nfs/dbraw/zinc/18/58/72/563185872.db2.gz WQDKDCWCROWHLN-VWLOTQADSA-N 1 1 473.621 4.687 1 0 JJAFMO C[C@H]1CCCC[N@H+]1CCCNc1ncc(C(=O)NCCc2ccccc2)c(Nc2ccccc2)n1 ZINC000045302811 563186851 /nfs/dbraw/zinc/18/68/51/563186851.db2.gz SFDDTLNLIWESMC-QFIPXVFZSA-N 1 1 472.637 4.869 1 0 JJAFMO C[C@H](CN1CC[NH+](C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 ZINC000045323730 563188869 /nfs/dbraw/zinc/18/88/69/563188869.db2.gz VPHRWCKBVFDAAI-LJQANCHMSA-N 1 1 471.580 4.858 1 0 JJAFMO CC(=O)c1cccc2c(NC(=O)Nc3ccc4[nH+]ccc(N5CCN(C)CC5)c4c3)cccc12 ZINC000045334337 563189326 /nfs/dbraw/zinc/18/93/26/563189326.db2.gz OCGJTGVSBFXCLS-UHFFFAOYSA-N 1 1 453.546 4.986 1 0 JJAFMO Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4Cl)CC3)cc1CC2 ZINC000045495285 563195532 /nfs/dbraw/zinc/19/55/32/563195532.db2.gz DSMCSCYLHZAVHD-UHFFFAOYSA-N 1 1 470.404 4.832 1 0 JJAFMO C[N@@H+](CCCCOc1ccc(C(C)(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998903 563196784 /nfs/dbraw/zinc/19/67/84/563196784.db2.gz BGYIAIXLVPBNMX-SANMLTNESA-N 1 1 472.580 4.533 1 0 JJAFMO COc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCOCC5)cc4)c3n2)cc(OC)c1OC ZINC000049071475 563201382 /nfs/dbraw/zinc/20/13/82/563201382.db2.gz WLUISUFZNRYUDB-UHFFFAOYSA-N 1 1 471.557 4.822 1 0 JJAFMO C[C@H](CCc1ccccc1)NC(=O)/C=C\C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049808424 563204344 /nfs/dbraw/zinc/20/43/44/563204344.db2.gz JFUNHORESBIAIM-AECAFBKVSA-N 1 1 481.640 4.614 1 0 JJAFMO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CC[NH+](CC6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000049881449 563204560 /nfs/dbraw/zinc/20/45/60/563204560.db2.gz NMJPVXITVQKUCM-WQXPEFPKSA-N 1 1 472.758 4.927 1 0 JJAFMO CNC(=O)C[N@@H+]1CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000058528960 563206864 /nfs/dbraw/zinc/20/68/64/563206864.db2.gz YURQMMUFTHDOOJ-SXSPYAJSSA-N 1 1 468.613 4.980 1 0 JJAFMO CNC(=O)C[N@H+]1CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000058528960 563206865 /nfs/dbraw/zinc/20/68/65/563206865.db2.gz YURQMMUFTHDOOJ-SXSPYAJSSA-N 1 1 468.613 4.980 1 0 JJAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000058563749 563207388 /nfs/dbraw/zinc/20/73/88/563207388.db2.gz NVTCCXAGHLOJEN-KDOFPFPSSA-N 1 1 478.376 4.553 1 0 JJAFMO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 ZINC000058563749 563207389 /nfs/dbraw/zinc/20/73/89/563207389.db2.gz NVTCCXAGHLOJEN-KDOFPFPSSA-N 1 1 478.376 4.553 1 0 JJAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 ZINC000058563749 563207390 /nfs/dbraw/zinc/20/73/90/563207390.db2.gz NVTCCXAGHLOJEN-KDOFPFPSSA-N 1 1 478.376 4.553 1 0 JJAFMO Cc1nc(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)cs1 ZINC000058583419 563207864 /nfs/dbraw/zinc/20/78/64/563207864.db2.gz FGEZCXSLGZDZKQ-HHHXNRCGSA-N 1 1 499.688 4.803 1 0 JJAFMO CCc1[nH+]c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1cccs1 ZINC000061902692 563210005 /nfs/dbraw/zinc/21/00/05/563210005.db2.gz PCSZNWGOEHNQNF-UHFFFAOYSA-N 1 1 450.564 4.864 3 0 JJAFMO