smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000000591101 562918123 /nfs/dbraw/zinc/91/81/23/562918123.db2.gz XZPCSXAQYZGHKR-QPLCGJKRSA-N 1 0 452.558 4.704 1 0 JJAFRO CNC(=O)c1cc(NCCC[NH2+]Cc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc21 ZINC000001553143 562921292 /nfs/dbraw/zinc/92/12/92/562921292.db2.gz JGCDJTBUSPFPEC-UHFFFAOYSA-N 1 0 450.892 4.858 1 0 JJAFRO C[NH+](C)CCCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1 ZINC000001553571 562921347 /nfs/dbraw/zinc/92/13/47/562921347.db2.gz IAPOFRHTBMRGPF-UHFFFAOYSA-N 1 0 455.002 4.983 1 0 JJAFRO Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC[NH+](C)C)cc3)nc21 ZINC000003815490 562928873 /nfs/dbraw/zinc/92/88/73/562928873.db2.gz QBHJVCQCWMYGAJ-UHFFFAOYSA-N 1 0 484.387 4.986 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c2cccc3O)c1 ZINC000003831881 562929595 /nfs/dbraw/zinc/92/95/95/562929595.db2.gz GQXDHJRJUQVDDX-UHFFFAOYSA-N 1 0 484.453 4.767 1 0 JJAFRO CC(=O)N[C@@H]1CC2(CC[NH+](Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21 ZINC000003948582 562930547 /nfs/dbraw/zinc/93/05/47/562930547.db2.gz WFKZKRWZCHJQIT-RUZDIDTESA-N 1 0 466.585 4.836 1 0 JJAFRO COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCC[NH+]1CCC(C)CC1 ZINC000003987599 562931571 /nfs/dbraw/zinc/93/15/71/562931571.db2.gz OJJKKSKUYRTJPF-UHFFFAOYSA-N 1 0 451.542 4.597 1 0 JJAFRO COc1cc(C(=O)N(CC[C@@H]2CCC[N@@H+]2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC ZINC000004837688 562933780 /nfs/dbraw/zinc/93/37/80/562933780.db2.gz PYZMBELGBYJDBI-UEAVEIDSSA-N 1 0 452.595 4.742 1 0 JJAFRO CC[NH+](CC)CCNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1 ZINC000008606429 562946830 /nfs/dbraw/zinc/94/68/30/562946830.db2.gz GZBJXGVZFWFMSZ-UHFFFAOYSA-N 1 0 491.636 4.983 1 0 JJAFRO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(N(CC)CC)cc4C)c(C)c32)CC1 ZINC000008608478 562947067 /nfs/dbraw/zinc/94/70/67/562947067.db2.gz UNMACDYVTMMHLN-UHFFFAOYSA-N 1 0 480.682 4.939 1 0 JJAFRO CC[N@H+](Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc(-n3nc(C)cc3C)c1)CCO2 ZINC000011881366 562957881 /nfs/dbraw/zinc/95/78/81/562957881.db2.gz TVQNTYWVMCCFFZ-UHFFFAOYSA-N 1 0 495.627 4.941 1 0 JJAFRO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)[N@@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000011972165 562958043 /nfs/dbraw/zinc/95/80/43/562958043.db2.gz FYPQMHUAMTXMSM-NAKRPHOHSA-N 1 0 496.636 4.980 1 0 JJAFRO COc1ccc(CN2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)cc1 ZINC000012030483 562958732 /nfs/dbraw/zinc/95/87/32/562958732.db2.gz HXDKEKUVARVYFW-UHFFFAOYSA-N 1 0 459.590 4.528 1 0 JJAFRO CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CC[NH+](Cc1cccn1-c1cccnc1)CC2 ZINC000012031939 562958873 /nfs/dbraw/zinc/95/88/73/562958873.db2.gz IWDOFIDFGOOZIY-SXOMAYOGSA-N 1 0 498.652 4.967 1 0 JJAFRO O=C(c1cnsn1)N1CCC[C@H](COc2cccc(C[NH+]3CCC(Cc4ccccc4)CC3)c2)C1 ZINC000012210515 562959383 /nfs/dbraw/zinc/95/93/83/562959383.db2.gz OKKBGFNCHRNNHX-VWLOTQADSA-N 1 0 490.673 4.924 1 0 JJAFRO CC(C)([NH3+])c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1 ZINC000012502169 562960370 /nfs/dbraw/zinc/96/03/70/562960370.db2.gz CJSSYVIHFXDFFC-UHFFFAOYSA-N 1 0 452.002 4.609 1 0 in-vivo JJAFRO CCCCN1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000013448508 562964508 /nfs/dbraw/zinc/96/45/08/562964508.db2.gz MUDRMLJUTREPSJ-UHFFFAOYSA-N 1 0 451.586 4.730 1 0 JJAFRO CCc1cccc(N(C(=O)C2=CCC[C@H]2C(=O)NCc2ccc(C(N)=[NH2+])cc2)C2CCCCC2)c1 ZINC000013493933 562970404 /nfs/dbraw/zinc/97/04/04/562970404.db2.gz NPNQPPRMCPAPTN-RUZDIDTESA-N 1 0 472.633 4.852 1 0 JJAFRO COc1c(C(=O)N[C@H]2C[N@H+](Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc21 ZINC000013553238 562973273 /nfs/dbraw/zinc/97/32/73/562973273.db2.gz ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N 1 0 453.380 4.861 1 0 JJAFRO O=S1(=O)c2cc(O)ccc2O[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000013560492 562975389 /nfs/dbraw/zinc/97/53/89/562975389.db2.gz BYACGNJNGGJNNN-SXOMAYOGSA-N 1 0 495.597 4.611 1 0 JJAFRO C[NH+](C)CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccc(Oc5ccccc5)cc4)C3=O)cc12 ZINC000013603466 562978553 /nfs/dbraw/zinc/97/85/53/562978553.db2.gz LSYXOPPJMZUQIF-MHZLTWQESA-N 1 0 482.584 4.727 1 0 JJAFRO O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1 ZINC000013643339 562980358 /nfs/dbraw/zinc/98/03/58/562980358.db2.gz LTHCKUVKEGEEGL-UHFFFAOYSA-N 1 0 468.960 4.537 1 0 JJAFRO CC[NH+](CC)CC[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc21 ZINC000013661207 562982266 /nfs/dbraw/zinc/98/22/66/562982266.db2.gz IGZDZDMKTPZFEN-GOSISDBHSA-N 1 0 485.577 4.700 3 0 JJAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(OC)c2C1 ZINC000013759325 562989255 /nfs/dbraw/zinc/98/92/55/562989255.db2.gz UDXURTDZTFTAEE-FQEVSTJZSA-N 1 0 458.618 4.893 1 0 JJAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2Cc1ccccc1C ZINC000013761882 562990240 /nfs/dbraw/zinc/99/02/40/562990240.db2.gz OZEKSHNBMDIPKA-CBPXPLCBSA-N 1 0 475.370 4.909 1 0 JJAFRO 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 562990310 /nfs/dbraw/zinc/99/03/10/562990310.db2.gz YCUIIUHJFRTCKU-JJLPOIBOSA-N 1 0 461.712 4.580 1 0 JJAFRO CCC[C@H](C[NH+](C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794824 562992968 /nfs/dbraw/zinc/99/29/68/562992968.db2.gz YVUXOPDXAAKCAJ-MRXNPFEDSA-N 1 0 460.424 4.547 1 0 JJAFRO O=C(NCCC1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013813616 562996054 /nfs/dbraw/zinc/99/60/54/562996054.db2.gz SAMSZIWMYYPCOJ-AREMUKBSSA-N 1 0 470.613 4.877 1 0 JJAFRO COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCC[NH+]3CCOCC3)c21 ZINC000013817345 562996800 /nfs/dbraw/zinc/99/68/00/562996800.db2.gz KRAJWPRRKULWHQ-LVPRMVSMSA-N 1 0 467.654 4.625 1 0 JJAFRO O=S1(=O)c2cccc3cccc(c23)N1CC[N@H+]1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000013826843 562998532 /nfs/dbraw/zinc/99/85/32/562998532.db2.gz DXRDZPVBTJXJJM-UHFFFAOYSA-N 1 0 461.562 4.844 1 0 JJAFRO COc1ccc2nccc([C@@H]3CN(C4CC[NH+](Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1 ZINC000013976088 563004899 /nfs/dbraw/zinc/00/48/99/563004899.db2.gz BMPKSWZOAVAYOT-MHZLTWQESA-N 1 0 470.573 4.893 1 0 JJAFRO C[N@@H+]1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl ZINC000014965311 563009089 /nfs/dbraw/zinc/00/90/89/563009089.db2.gz PPPJFYDGNJWIOT-INIZCTEOSA-N 1 0 493.951 4.984 1 0 JJAFRO CC(=O)Nc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000014976017 563010338 /nfs/dbraw/zinc/01/03/38/563010338.db2.gz DFLMNRNLACOXKM-VWLOTQADSA-N 1 0 462.638 4.521 1 0 JJAFRO O[C@H](CNc1ccccc1)CN1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019361037 563014883 /nfs/dbraw/zinc/01/48/83/563014883.db2.gz YIBOKAQCZWKXIM-MUUNZHRXSA-N 1 0 479.615 4.968 1 0 JJAFRO COc1ccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)cc1 ZINC000022926890 563017779 /nfs/dbraw/zinc/01/77/79/563017779.db2.gz FSEPNMHZPYCNIX-FQEVSTJZSA-N 1 0 462.434 4.896 1 0 JJAFRO O[C@H]1c2ccccc2CC[C@H]1C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022927655 563017927 /nfs/dbraw/zinc/01/79/27/563017927.db2.gz QLLFHYHNTSTBKB-LMSSTIIKSA-N 1 0 456.630 4.706 1 0 JJAFRO COc1ccccc1[C@@H](CNC(=O)Cc1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940875 563019724 /nfs/dbraw/zinc/01/97/24/563019724.db2.gz BGJIDILIDBTJSM-RUZDIDTESA-N 1 0 470.057 4.699 1 0 JJAFRO C[C@](O)(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360855 563020179 /nfs/dbraw/zinc/02/01/79/563020179.db2.gz AIFFHNCKAUEKKT-LJAQVGFWSA-N 1 0 480.599 4.986 1 0 JJAFRO O[C@@H](COc1ccccc1)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156543 563022612 /nfs/dbraw/zinc/02/26/12/563022612.db2.gz QANOARAUKJDLGL-AOYPEHQESA-N 1 0 470.535 4.852 1 0 JJAFRO O[C@@H](COc1ccccc1)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156529 563022656 /nfs/dbraw/zinc/02/26/56/563022656.db2.gz QANOARAUKJDLGL-RSXGOPAZSA-N 1 0 470.535 4.852 1 0 JJAFRO CN(C[C@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccn1)S(=O)(=O)c1ccccc1 ZINC000026640331 563031499 /nfs/dbraw/zinc/03/14/99/563031499.db2.gz SECNGVFFCIPNLI-VWLOTQADSA-N 1 0 463.647 4.756 1 0 JJAFRO CCOC(=O)C[n+]1c2ccccc2n2c1cc1c3cccc4cccc(c34)c1c2C(=O)OCC ZINC000026826712 563036043 /nfs/dbraw/zinc/03/60/43/563036043.db2.gz XIEDAWQAOHQXRP-UHFFFAOYSA-N 1 0 451.502 4.920 1 0 JJAFRO O[C@H](COc1cc(F)cc2c1OCCC2)C[NH+]1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026978607 563038559 /nfs/dbraw/zinc/03/85/59/563038559.db2.gz VHHQYCSMTQAWIB-QFIPXVFZSA-N 1 0 463.549 4.565 1 0 JJAFRO CC(C)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000027204845 563041592 /nfs/dbraw/zinc/04/15/92/563041592.db2.gz ABFJCQMGZVMGNS-ZCYQVOJMSA-N 1 0 476.617 4.724 1 0 JJAFRO CCOc1ccccc1N(CC)C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027554633 563046247 /nfs/dbraw/zinc/04/62/47/563046247.db2.gz PQXIXGWYUSOJLV-HXUWFJFHSA-N 1 0 459.030 4.797 1 0 JJAFRO C/C(=C\c1cccnc1)C(=O)NCCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000027653728 563048946 /nfs/dbraw/zinc/04/89/46/563048946.db2.gz VZZJEXAMHOEJHZ-WJTDDFOZSA-N 1 0 468.645 4.789 1 0 JJAFRO O=C1NCN(c2ccccc2)C12CC[NH+](CCCN(c1ccccc1)c1ccc(F)cc1)CC2 ZINC000027710419 563049726 /nfs/dbraw/zinc/04/97/26/563049726.db2.gz LWUCVNFPRSGHJN-UHFFFAOYSA-N 1 0 458.581 4.782 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OC ZINC000027730012 563050691 /nfs/dbraw/zinc/05/06/91/563050691.db2.gz UIWGQRASZOTANU-BUANBSPESA-N 1 0 466.534 4.921 1 0 JJAFRO CSc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733132 563050804 /nfs/dbraw/zinc/05/08/04/563050804.db2.gz KAGVYLRPNCLBAQ-NHCUHLMSSA-N 1 0 465.040 4.735 1 0 JJAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734940 563050874 /nfs/dbraw/zinc/05/08/74/563050874.db2.gz TYLZCCFVRQZFJF-DHIUTWEWSA-N 1 0 477.026 4.802 1 0 JJAFRO CCCC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 ZINC000027758192 563051421 /nfs/dbraw/zinc/05/14/21/563051421.db2.gz AYIVASLXUMMTNH-GOTSBHOMSA-N 1 0 477.026 4.802 1 0 JJAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCCCCCc1cccs1)CC2 ZINC000028014829 563054952 /nfs/dbraw/zinc/05/49/52/563054952.db2.gz KTYPHBYMTSDFNR-UHFFFAOYSA-N 1 0 458.668 4.818 1 0 JJAFRO Brc1cccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)c1 ZINC000028099439 563055988 /nfs/dbraw/zinc/05/59/88/563055988.db2.gz GMILNIQUGIQVFJ-AZUAARDMSA-N 1 0 476.378 4.758 1 0 JJAFRO COc1ccc(C[C@@H](C)[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC ZINC000028107949 563056324 /nfs/dbraw/zinc/05/63/24/563056324.db2.gz HYHBOCVMHLENOI-WIYYLYMNSA-N 1 0 493.629 4.783 1 0 JJAFRO Cc1ccc(Cl)c(O[C@H](CC(C)C)[C@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028130997 563057355 /nfs/dbraw/zinc/05/73/55/563057355.db2.gz VYTBQMRFXSJOGU-ILBGXUMGSA-N 1 0 472.029 4.783 1 0 JJAFRO CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(N)=[NH2+])cc21 ZINC000028347666 563060857 /nfs/dbraw/zinc/06/08/57/563060857.db2.gz MGUKYFJLHMIZJP-UNWVZKJWSA-N 1 0 477.630 4.750 1 0 JJAFRO OC[C@H]1CCC[N@@H+]1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 ZINC000028363536 563061850 /nfs/dbraw/zinc/06/18/50/563061850.db2.gz CEFNIUUIIQIRMU-JAMKYWPSSA-N 1 0 479.598 4.900 1 0 JJAFRO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc12 ZINC000028375926 563062705 /nfs/dbraw/zinc/06/27/05/563062705.db2.gz YBRITUILEXAIBS-UHFFFAOYSA-N 1 0 455.027 4.820 1 0 JJAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3Cl)s2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028463276 563064724 /nfs/dbraw/zinc/06/47/24/563064724.db2.gz ICTKGEBMSWRASM-SJORKVTESA-N 1 0 495.476 4.624 1 0 JJAFRO C[N@H+](CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O ZINC000028521120 563066331 /nfs/dbraw/zinc/06/63/31/563066331.db2.gz NUXYCVQITJEHTB-UHFFFAOYSA-N 1 0 450.970 4.655 1 0 JJAFRO COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CC[NH+](Cc3ccc4ccccc4c3)CC2)c1 ZINC000028525450 563067550 /nfs/dbraw/zinc/06/75/50/563067550.db2.gz WJTFHIFZYXHLNQ-UHFFFAOYSA-N 1 0 469.589 4.578 1 0 JJAFRO Clc1ccc2c(c1)c(NC1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)nn2Cc1cccnc1 ZINC000028529967 563068691 /nfs/dbraw/zinc/06/86/91/563068691.db2.gz UIBIPJLWIWSEAN-UHFFFAOYSA-N 1 0 475.980 4.938 1 0 JJAFRO Cc1cc(N2CCC[N@@H+](C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028569106 563070306 /nfs/dbraw/zinc/07/03/06/563070306.db2.gz XCJZSOSDRGLOMF-UHFFFAOYSA-N 1 0 488.510 4.601 1 0 JJAFRO Cc1cc(N2CC[C@H]([NH+](C)C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028570539 563070798 /nfs/dbraw/zinc/07/07/98/563070798.db2.gz CZWSYXZZHCDDJY-SFHVURJKSA-N 1 0 488.510 4.600 1 0 JJAFRO Cc1cc(N2C[C@@H](C)[NH2+]C[C@@H]2C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028570891 563070919 /nfs/dbraw/zinc/07/09/19/563070919.db2.gz IYVHFHFBTVDGKU-SJORKVTESA-N 1 0 488.510 4.646 1 0 JJAFRO CCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000028707760 563075720 /nfs/dbraw/zinc/07/57/20/563075720.db2.gz BMGFLSMRFZBUOF-LJQANCHMSA-N 1 0 452.574 4.556 1 0 JJAFRO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(NC(=O)Nc3cccc(OC4CCOCC4)c3)CC1)=CC2 ZINC000028708708 563075927 /nfs/dbraw/zinc/07/59/27/563075927.db2.gz COPKTYBSUOGVHB-CPJSRVTESA-N 1 0 453.627 4.823 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCOc2ccc(-c3cn4cc(C)ccc4n3)cc2)CC1 ZINC000028711417 563076485 /nfs/dbraw/zinc/07/64/85/563076485.db2.gz KAURFNYKOIEFHA-UHFFFAOYSA-N 1 0 456.590 4.909 1 0 JJAFRO CCC[N@H+](CCCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000028763061 563078394 /nfs/dbraw/zinc/07/83/94/563078394.db2.gz JYCRWHDGIJVTAM-JOCHJYFZSA-N 1 0 470.654 4.981 1 0 JJAFRO COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCC[NH+]1CCC(C)CC1 ZINC000028819753 563080534 /nfs/dbraw/zinc/08/05/34/563080534.db2.gz FYGCHEKVHUZRBN-UHFFFAOYSA-N 1 0 459.384 4.729 1 0 JJAFRO Cc1ccc2c(OCC[NH+]3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1 ZINC000028887180 563085020 /nfs/dbraw/zinc/08/50/20/563085020.db2.gz HXMSGYRSZQMYBZ-UHFFFAOYSA-N 1 0 465.981 4.861 1 0 JJAFRO COc1cc(N2C(=O)CN(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCC[NH+]1CCCC1 ZINC000028899182 563085947 /nfs/dbraw/zinc/08/59/47/563085947.db2.gz SUHIGGGFDFZBGA-UHFFFAOYSA-N 1 0 471.557 4.810 1 0 JJAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CC[NH2+]CC6)c45)ccc32)c1 ZINC000028901095 563086096 /nfs/dbraw/zinc/08/60/96/563086096.db2.gz TVMGXFANDKLGPL-UHFFFAOYSA-N 1 0 485.567 4.526 1 0 JJAFRO Cc1ccc(C[N@@H+]2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960492 563088836 /nfs/dbraw/zinc/08/88/36/563088836.db2.gz RDBJTQRXUDHNQX-OAQYLSRUSA-N 1 0 454.574 4.928 1 0 JJAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)C2CCCC2)n1 ZINC000028963749 563089219 /nfs/dbraw/zinc/08/92/19/563089219.db2.gz FYOSJYPTBVBHEM-UHFFFAOYSA-N 1 0 458.541 4.788 1 0 JJAFRO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCc4nnc(N)s4)cc3)nc2n1 ZINC000028980042 563090523 /nfs/dbraw/zinc/09/05/23/563090523.db2.gz ZFGVHTJRILVQEN-UHFFFAOYSA-N 1 0 485.642 4.847 1 0 JJAFRO O=C(N[C@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21)c1ccco1 ZINC000029038686 563090863 /nfs/dbraw/zinc/09/08/63/563090863.db2.gz XBIPCIFARHCNNE-QHCPKHFHSA-N 1 0 472.614 4.671 1 0 JJAFRO O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1 ZINC000029044301 563092164 /nfs/dbraw/zinc/09/21/64/563092164.db2.gz XGRAVLAUZKWSQZ-UNMCSNQZSA-N 1 0 470.038 4.587 1 0 JJAFRO C[C@H]1C[C@H]([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125366 563094688 /nfs/dbraw/zinc/09/46/88/563094688.db2.gz MMWTVPRHOYOBHN-FXAWDEMLSA-N 1 0 483.461 4.519 1 0 JJAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccsc1 ZINC000029125837 563094911 /nfs/dbraw/zinc/09/49/11/563094911.db2.gz KXDOWKGEEUCMND-UHFFFAOYSA-N 1 0 491.078 4.721 1 0 JJAFRO COc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)OC2=O)cc1 ZINC000029409744 563103075 /nfs/dbraw/zinc/10/30/75/563103075.db2.gz UWERSZSISRYZKK-SFHVURJKSA-N 1 0 484.902 4.676 1 0 JJAFRO Fc1ccc(-c2ncn(C3CC[NH2+]CC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1 ZINC000034753277 563114999 /nfs/dbraw/zinc/11/49/99/563114999.db2.gz OYUMKIMOEUHNPB-UHFFFAOYSA-N 1 0 459.481 4.592 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000034801039 563115419 /nfs/dbraw/zinc/11/54/19/563115419.db2.gz ZLUKFUCCMBNVOG-LJQANCHMSA-N 1 0 453.533 4.726 1 0 JJAFRO CN(CCC[NH+](C)C)[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804109 563116380 /nfs/dbraw/zinc/11/63/80/563116380.db2.gz OCEWKAHCFHSHRE-FQEVSTJZSA-N 1 0 475.477 4.965 1 0 JJAFRO CC[NH+](CC)CCC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000035139365 563119326 /nfs/dbraw/zinc/11/93/26/563119326.db2.gz UDIRPMSNGFZSMH-GOSISDBHSA-N 1 0 487.069 4.758 1 0 JJAFRO 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 563120679 /nfs/dbraw/zinc/12/06/79/563120679.db2.gz WXGDFQBKLWJZDU-SHJHSYIFSA-N 1 0 464.650 4.643 1 0 JJAFRO C[NH2+]C[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1 ZINC000035850677 563120741 /nfs/dbraw/zinc/12/07/41/563120741.db2.gz NZLLRNCZMLGIHF-JWZKTCGFSA-N 1 0 483.653 4.513 1 0 JJAFRO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000035862988 563120892 /nfs/dbraw/zinc/12/08/92/563120892.db2.gz KOSURTOZOCPWIN-VJGNERBWSA-N 1 0 473.661 4.745 1 0 JJAFRO CN(C)C(=O)[C@@H]1[NH2+][C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F ZINC000036184583 563123674 /nfs/dbraw/zinc/12/36/74/563123674.db2.gz LPOGIWGZPDTWLX-NTWACIBNSA-N 1 0 492.422 4.971 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1 ZINC000036215309 563124231 /nfs/dbraw/zinc/12/42/31/563124231.db2.gz ZKXPPFSIRYLWQE-UHFFFAOYSA-N 1 0 497.683 4.911 1 0 JJAFRO Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)nc1-c1ccccc1 ZINC000036216148 563124251 /nfs/dbraw/zinc/12/42/51/563124251.db2.gz MHMPAOWTBSJJJL-SVBPBHIXSA-N 1 0 480.612 4.904 1 0 JJAFRO CC(C)C[C@H]([NH3+])C(=O)N1C[C@H](C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 ZINC000036310734 563125671 /nfs/dbraw/zinc/12/56/71/563125671.db2.gz VEUPHLKEORACBD-PMWMKWCKSA-N 1 0 480.612 4.739 1 0 JJAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2ncn(CC=C(C)C)c2c(Br)c1 ZINC000036330263 563125902 /nfs/dbraw/zinc/12/59/02/563125902.db2.gz FFRXVGBRWDDENU-UHFFFAOYSA-N 1 0 499.481 4.665 1 0 JJAFRO CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H]([NH2+][C@@H]2CCOC[C@@H]2C)C1 ZINC000038270130 563133753 /nfs/dbraw/zinc/13/37/53/563133753.db2.gz NMYCPGLFRHGTSV-VUHNXCBZSA-N 1 0 481.603 4.564 1 0 JJAFRO CNC(=O)c1cc(Oc2ccc3c(c2)[nH+]c(Nc2ccc(Br)cc2)n3C)ccn1 ZINC000038389772 563134282 /nfs/dbraw/zinc/13/42/82/563134282.db2.gz XLZSBGWFJTXBDS-UHFFFAOYSA-N 1 0 452.312 4.626 1 0 JJAFRO CC[NH+](CC)C[C@H](C)OC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C ZINC000038909105 563135705 /nfs/dbraw/zinc/13/57/05/563135705.db2.gz BYFFLCLXJMXMTM-INIZCTEOSA-N 1 0 454.596 4.571 1 0 JJAFRO CC(C)[NH2+]CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040404549 563139871 /nfs/dbraw/zinc/13/98/71/563139871.db2.gz YNNJYRPLVQZFTC-UHFFFAOYSA-N 1 0 475.464 4.632 1 0 JJAFRO O=C1N(CC[NH2+]CC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 ZINC000040406950 563140255 /nfs/dbraw/zinc/14/02/55/563140255.db2.gz HFUHBOZRXJGZGY-UHFFFAOYSA-N 1 0 487.475 4.634 1 0 JJAFRO COc1cc2nc(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(-c3ccc(Cl)cc3)c2cc1OC ZINC000040430276 563143555 /nfs/dbraw/zinc/14/35/55/563143555.db2.gz LNXSUUCBIPMUEJ-SFHVURJKSA-N 1 0 497.039 4.641 1 0 JJAFRO CCCCc1nc2ccc([C@@H](C)[NH3+])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000040465566 563144187 /nfs/dbraw/zinc/14/41/87/563144187.db2.gz KUOFZRUHQFFTOS-GOSISDBHSA-N 1 0 479.588 4.654 1 0 JJAFRO COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC([C@](O)(c2ccc(F)cc2)c2ccccn2)CC1 ZINC000040505528 563144909 /nfs/dbraw/zinc/14/49/09/563144909.db2.gz PRACCFGFOKCDIC-GDLZYMKVSA-N 1 0 492.591 4.849 1 0 JJAFRO CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H]([NH2+]CCN(C)C)c1ccccc1 ZINC000040566040 563145746 /nfs/dbraw/zinc/14/57/46/563145746.db2.gz YKIFHWKGNMSIJK-OAQYLSRUSA-N 1 0 475.477 4.965 1 0 JJAFRO CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(O)cc2)CC1 ZINC000040568523 563146291 /nfs/dbraw/zinc/14/62/91/563146291.db2.gz SGUUQNTXTRYMHM-QFIPXVFZSA-N 1 0 463.544 4.738 1 0 JJAFRO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)[N@@H+](CC2CCC2)CC[C@]314 ZINC000040632217 563147152 /nfs/dbraw/zinc/14/71/52/563147152.db2.gz HFPMSLYRJZWXDH-VIFJTDLLSA-N 1 0 457.614 4.859 1 0 JJAFRO CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4ccnc5ccccc45)cc3)c(F)c2)C(=O)O1 ZINC000040847499 563149454 /nfs/dbraw/zinc/14/94/54/563149454.db2.gz CORFMPQUDCDHJY-DEOSSOPVSA-N 1 0 498.558 4.792 1 0 JJAFRO C[N@@H+](CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21 ZINC000040865408 563150944 /nfs/dbraw/zinc/15/09/44/563150944.db2.gz YAIYSBKFCCWZJB-UHFFFAOYSA-N 1 0 497.599 4.521 1 0 JJAFRO Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c([nH+]1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2 ZINC000040873791 563151795 /nfs/dbraw/zinc/15/17/95/563151795.db2.gz AMIXJYGFDLWFEQ-UHFFFAOYSA-N 1 0 494.399 4.787 1 0 JJAFRO C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)C[C@H](C)[NH2+]1 ZINC000040876069 563152388 /nfs/dbraw/zinc/15/23/88/563152388.db2.gz UESOQBDSGGTPAT-SZPZYZBQSA-N 1 0 459.609 4.876 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 ZINC000040937466 563158319 /nfs/dbraw/zinc/15/83/19/563158319.db2.gz MRAMSUSGNRFHDZ-FQEVSTJZSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 ZINC000040937470 563158325 /nfs/dbraw/zinc/15/83/25/563158325.db2.gz SSFDPERWQHCWII-FQEVSTJZSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO CCNC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040939587 563158781 /nfs/dbraw/zinc/15/87/81/563158781.db2.gz QBSITFVJIIPBDQ-FQEVSTJZSA-N 1 0 467.560 4.987 1 0 in-vitro JJAFRO NC(=O)c1ccc(Cl)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040940309 563158939 /nfs/dbraw/zinc/15/89/39/563158939.db2.gz NFGYCDMEQBZTMS-GOSISDBHSA-N 1 0 455.961 4.850 1 0 in-vitro JJAFRO NC(=O)c1ccc(Cl)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040940311 563158972 /nfs/dbraw/zinc/15/89/72/563158972.db2.gz NFGYCDMEQBZTMS-SFHVURJKSA-N 1 0 455.961 4.850 1 0 in-vitro JJAFRO COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)[N@H+](CC2CCC2)CC4)cc1 ZINC000040953115 563160168 /nfs/dbraw/zinc/16/01/68/563160168.db2.gz QQUXAKYTOUGFAM-CCNCKIRNSA-N 1 0 475.629 4.817 1 0 JJAFRO O=C(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1)c1ccccc1C(F)(F)F ZINC000040972550 563161256 /nfs/dbraw/zinc/16/12/56/563161256.db2.gz RTCPIQVUPXWTSA-UHFFFAOYSA-N 1 0 453.508 4.708 1 0 JJAFRO Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2cc[nH]c(=O)c2c1 ZINC000040972870 563161398 /nfs/dbraw/zinc/16/13/98/563161398.db2.gz CGIUUKJIGQUUHJ-UHFFFAOYSA-N 1 0 466.585 4.503 1 0 JJAFRO C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2cccc(Cl)c2)C1 ZINC000040974042 563161656 /nfs/dbraw/zinc/16/16/56/563161656.db2.gz OERHFNCWEQCJEZ-NRRYGQPISA-N 1 0 494.120 4.670 1 0 JJAFRO CN(CC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040980114 563162435 /nfs/dbraw/zinc/16/24/35/563162435.db2.gz NCNUMIJKZQTGDR-NRFANRHFSA-N 1 0 495.882 4.896 1 0 JJAFRO CC(C)Oc1ccccc1N1CC[NH+](CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000042891642 563163676 /nfs/dbraw/zinc/16/36/76/563163676.db2.gz YYNRMEFVRGJRRZ-UHFFFAOYSA-N 1 0 485.632 4.577 1 0 in-vitro JJAFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCc1ccc(I)cc1 ZINC000042923023 563163758 /nfs/dbraw/zinc/16/37/58/563163758.db2.gz SNCJYMNXLIZYEJ-RWDVLYHFSA-N 1 0 459.412 4.581 1 0 JJAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)Nc2ccccc2Cl)cc1)COc1ccccc1 ZINC000043024244 563165353 /nfs/dbraw/zinc/16/53/53/563165353.db2.gz UBESFEQWLMIQEH-FQEVSTJZSA-N 1 0 456.011 4.721 1 0 JJAFRO O=C(NCCc1ccc(OCC[NH+]2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)c1 ZINC000043060509 563165637 /nfs/dbraw/zinc/16/56/37/563165637.db2.gz VZIOYZFIZGDCDE-UHFFFAOYSA-N 1 0 485.344 4.915 1 0 JJAFRO O=C(Nc1ccc(I)cc1)N1CCc2sccc2[C@@H]1C[NH+]1CCCCC1 ZINC000045168196 563173605 /nfs/dbraw/zinc/17/36/05/563173605.db2.gz GBTSRJHNYQGDIK-SFHVURJKSA-N 1 0 481.403 4.970 1 0 JJAFRO CSc1cccc(NC(=O)Nc2ccc(I)c(OCC[NH+](C)C)c2)c1 ZINC000045168763 563173877 /nfs/dbraw/zinc/17/38/77/563173877.db2.gz DWYRBSKEYKLTMP-UHFFFAOYSA-N 1 0 471.364 4.598 1 0 JJAFRO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CC[NH+](CCNC(=O)c2cccc(Cl)c2)CC1 ZINC000045168929 563173927 /nfs/dbraw/zinc/17/39/27/563173927.db2.gz RMEXNSQQBFWDTO-FNORWQNLSA-N 1 0 480.823 4.671 1 0 JJAFRO COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCN(c2cc[nH+]cc2)CC1 ZINC000045186590 563174149 /nfs/dbraw/zinc/17/41/49/563174149.db2.gz IYXICXWOEAEZMD-RMKNXTFCSA-N 1 0 493.007 4.597 1 0 JJAFRO COc1cc(C(F)(F)F)nc2c1csc2C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1 ZINC000045194275 563177078 /nfs/dbraw/zinc/17/70/78/563177078.db2.gz FFOADKUYDCBZFU-UHFFFAOYSA-N 1 0 462.497 4.757 1 0 JJAFRO O=S(=O)([N-]c1ccc(CC[N@@H+]2CCCC[C@@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177166 /nfs/dbraw/zinc/17/71/66/563177166.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 1 0 492.689 4.919 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045201334 563178082 /nfs/dbraw/zinc/17/80/82/563178082.db2.gz KWEVGQKRQVGYFY-NRFANRHFSA-N 1 0 497.583 4.891 1 0 JJAFRO Cc1ccc(O)cc1Nc1ccnc2ccc(-c3csc(C[NH2+]CCN4CCOCC4)n3)cc21 ZINC000045201702 563178364 /nfs/dbraw/zinc/17/83/64/563178364.db2.gz ZWQRWKPEFPQLHA-UHFFFAOYSA-N 1 0 475.618 4.538 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045202886 563179146 /nfs/dbraw/zinc/17/91/46/563179146.db2.gz RENILWYQCVQVEZ-VWLOTQADSA-N 1 0 493.627 4.533 1 0 JJAFRO COc1cccc(CNC(=O)c2cccc(-c3cccc(CN4CCC([NH+]5CCCC5)CC4)c3)n2)c1 ZINC000045210652 563179487 /nfs/dbraw/zinc/17/94/87/563179487.db2.gz GXVBFUZPKNQBBE-UHFFFAOYSA-N 1 0 484.644 4.747 1 0 JJAFRO Cc1cccc(-c2ccc(C[NH2+]C3CCN(C[C@@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cn2)c1 ZINC000045211068 563179540 /nfs/dbraw/zinc/17/95/40/563179540.db2.gz GWFSWNSGCJWIRV-XMMPIXPASA-N 1 0 482.603 4.862 1 0 JJAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)s1 ZINC000045230061 563181096 /nfs/dbraw/zinc/18/10/96/563181096.db2.gz YXFZPZYMBAWFDL-UHFFFAOYSA-N 1 0 452.530 4.964 1 0 JJAFRO COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)[nH+]c(NCCOc3ccccc3)n2)cc1 ZINC000045302041 563186077 /nfs/dbraw/zinc/18/60/77/563186077.db2.gz ASURPOSFLMZQRD-SANMLTNESA-N 1 0 497.599 4.946 1 0 JJAFRO C[N@@H+]1CCCN(c2ccnc3cc4c(cc32)N(C(=O)c2ccc(Cl)cc2Cl)CC4)CC1 ZINC000045302596 563186556 /nfs/dbraw/zinc/18/65/56/563186556.db2.gz XQEPOEBVNFDUNX-UHFFFAOYSA-N 1 0 455.389 4.886 1 0 JJAFRO Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045319287 563187808 /nfs/dbraw/zinc/18/78/08/563187808.db2.gz ZKTYESLPEFGZHH-DEOSSOPVSA-N 1 0 479.600 4.601 1 0 JJAFRO C[C@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 ZINC000045320871 563188054 /nfs/dbraw/zinc/18/80/54/563188054.db2.gz GJFZWCUXXYOOFP-QHCPKHFHSA-N 1 0 486.664 4.738 1 0 JJAFRO CCCCCC(=O)N(CC[NH+](C)C)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000045321086 563188158 /nfs/dbraw/zinc/18/81/58/563188158.db2.gz DSNXUHCPDWLYEJ-XMMPIXPASA-N 1 0 466.601 4.946 1 0 JJAFRO O=C(Nc1ccc2c(c1)CCC2)c1cccc(CN2CCC[N@@H+](Cc3cccc(O)c3)CC2)c1 ZINC000045325167 563189328 /nfs/dbraw/zinc/18/93/28/563189328.db2.gz NHOPITIHKVWFDI-UHFFFAOYSA-N 1 0 455.602 4.841 1 0 JJAFRO C[NH+](C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2 ZINC000045348153 563191430 /nfs/dbraw/zinc/19/14/30/563191430.db2.gz HJOPCSCHXHRCGN-UHFFFAOYSA-N 1 0 482.588 4.633 1 0 JJAFRO O[C@@H](C[NH2+]CCNCc1ccccc1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045372395 563193829 /nfs/dbraw/zinc/19/38/29/563193829.db2.gz PDXDKZUJFFIYQL-SFHVURJKSA-N 1 0 457.418 4.685 1 0 JJAFRO FC(F)(F)c1nc2c(cccc2C[NH+]2CCN(c3cccc4[nH]c(C(F)(F)F)nc43)CC2)[nH]1 ZINC000045498175 563196218 /nfs/dbraw/zinc/19/62/18/563196218.db2.gz BEQHOOCNSMRQCI-UHFFFAOYSA-N 1 0 468.405 4.799 1 0 JJAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1 ZINC000049013659 563197111 /nfs/dbraw/zinc/19/71/11/563197111.db2.gz HIIVUZRNMMABGG-NDEPHWFRSA-N 1 0 467.569 4.779 1 0 JJAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1CCc1ccccc1 ZINC000049014076 563197146 /nfs/dbraw/zinc/19/71/46/563197146.db2.gz XKDPEQFQSLZVJW-LJAQVGFWSA-N 1 0 465.597 4.985 1 0 JJAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1 ZINC000049015243 563197241 /nfs/dbraw/zinc/19/72/41/563197241.db2.gz BRXXHSMZWQFXJQ-LJAQVGFWSA-N 1 0 465.597 4.985 1 0 JJAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc32)cs1)C(C)(C)C ZINC000049072015 563201438 /nfs/dbraw/zinc/20/14/38/563201438.db2.gz GYYAJGUBSPVKPD-PDIWNELESA-N 1 0 478.662 4.766 1 0 JJAFRO O[C@@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)C[NH+]1CCN(c2ccccn2)CC1 ZINC000049089001 563201747 /nfs/dbraw/zinc/20/17/47/563201747.db2.gz RGLVMZCURNVYNU-VAVYLYDRSA-N 1 0 453.586 4.524 1 0 JJAFRO CC(C)(C)c1cc(C(=O)Cn2c3cc(N)ccc3[nH+]c2NCCCO)cc(C(C)(C)C)c1O ZINC000053313348 563205878 /nfs/dbraw/zinc/20/58/78/563205878.db2.gz PYXBKLPBXMYBFM-UHFFFAOYSA-N 1 0 452.599 4.596 1 0 JJAFRO Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3Cl)[C@H](C3=[NH+]CCN3)C2)c(Cl)c1 ZINC000055805339 563206069 /nfs/dbraw/zinc/20/60/69/563206069.db2.gz MFXRYGWPXJCBJU-FQEVSTJZSA-N 1 0 472.247 4.988 1 0 JJAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCCO3)c2)CCCCC1 ZINC000058538159 563206963 /nfs/dbraw/zinc/20/69/63/563206963.db2.gz ABEHCBWGIABROV-OYUWMTPXSA-N 1 0 486.603 4.674 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C ZINC000058541288 563207168 /nfs/dbraw/zinc/20/71/68/563207168.db2.gz MDDQIOXYIZYHFT-VFNWGFHPSA-N 1 0 481.519 4.692 1 0 JJAFRO CCCN(c1cc(/C=C\[C@@H]2C[C@H]2C)cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)c1)S(C)(=O)=O ZINC000058541870 563207208 /nfs/dbraw/zinc/20/72/08/563207208.db2.gz ATBRTKCWBKAENR-UMZYZFFBSA-N 1 0 494.661 4.998 1 0 JJAFRO CC(C)([NH3+])CNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058582890 563207892 /nfs/dbraw/zinc/20/78/92/563207892.db2.gz LYSLJQBLXRYAFZ-UHFFFAOYSA-N 1 0 483.403 4.782 1 0 JJAFRO CN1CCN(C(=O)c2ccc(-c3cnc4ccc(NCc5ccc(Cl)c(Cl)c5)nn43)cc2)CC1 ZINC000058590445 563208013 /nfs/dbraw/zinc/20/80/13/563208013.db2.gz OEAREXRHSGMLLB-UHFFFAOYSA-N 1 0 495.414 4.703 1 0 JJAFRO Cn1c(/C=C/c2ccccc2)cc2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058591212 563208111 /nfs/dbraw/zinc/20/81/11/563208111.db2.gz JDKCNLGYDYUAKT-IGCHYWFRSA-N 1 0 480.608 4.600 1 0 JJAFRO CCC(CC)(CC[NH+]1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000058604294 563208461 /nfs/dbraw/zinc/20/84/61/563208461.db2.gz MTQZXEPQQIJYAY-UHFFFAOYSA-N 1 0 481.681 4.729 1 0 JJAFRO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN([C@H](C)C(=O)NC(N)=O)CC1 ZINC000058677996 563208685 /nfs/dbraw/zinc/20/86/85/563208685.db2.gz QJPUVHWJHIBPQG-OKZBNKHCSA-N 1 0 471.642 4.926 1 0 JJAFRO CCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)c1 ZINC000061921171 563210918 /nfs/dbraw/zinc/21/09/18/563210918.db2.gz KRCMSZAZHDJZPO-LBNVMWSVSA-N 1 0 481.596 4.879 3 0 JJAFRO CC1(C)O[C@@]2([C@H]3C[C@@H](Cc4ccc(N)nc4)CC4(CCCC4)C3)C[C@@H]3CC[C@H](CO)[C@]([NH3+])(C2)[C@@H]31 ZINC000085543119 291539678 /nfs/dbraw/zinc/53/96/78/291539678.db2.gz XPIUMIGNFHSDGX-ZZDPGMKQSA-N 1 0 467.698 4.857 1 0 biogenic,in-vitro JJAFRO CCC[C@@H]1c2cc[nH]c2CC(CNC2=[NH+]CC=C2)=C1C(=O)CC(=O)CCc1ccc(O)c(OC)c1 ZINC000103531632 291541795 /nfs/dbraw/zinc/54/17/95/291541795.db2.gz BNHAWTPOFFVNBT-DFHRPNOPSA-N 1 0 473.573 4.799 1 0 biogenic,in-vitro JJAFRO COc1cc(Cl)c(-c2c(C)nn3c2nc(C)cc3NCC[NH2+]C2CCOCC2)c(Cl)c1 ZINC000001907802 562924057 /nfs/dbraw/zinc/92/40/57/562924057.db2.gz CVABPTLRAQIZJU-UHFFFAOYSA-N 1 0 464.397 4.509 1 0 JJAFRO O=C(NCCC1CC[NH+](Cc2ccccc2)CC1)c1ccc(S(=O)(=O)Cc2ccccc2)cc1 ZINC000003814268 562928788 /nfs/dbraw/zinc/92/87/88/562928788.db2.gz MIWBNDJPFOYQKB-UHFFFAOYSA-N 1 0 476.642 4.693 1 0 JJAFRO Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21 ZINC000003815480 562928914 /nfs/dbraw/zinc/92/89/14/562928914.db2.gz PQCDARQYKPNDHN-UHFFFAOYSA-N 1 0 495.414 4.798 1 0 JJAFRO CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)C1=O ZINC000004489263 562933460 /nfs/dbraw/zinc/93/34/60/562933460.db2.gz RLRCKHHYPDUBFI-QHCPKHFHSA-N 1 0 481.637 4.738 3 0 JJAFRO Cc1cc(C)cc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000011788756 562957632 /nfs/dbraw/zinc/95/76/32/562957632.db2.gz TZLCZWGQQDPTRX-UHFFFAOYSA-N 1 0 457.618 4.577 1 0 JJAFRO CC[C@@]1(C2CC[NH+](Cc3cccc4ccccc43)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000011911227 562957864 /nfs/dbraw/zinc/95/78/64/562957864.db2.gz RBKMAELJUUJQNM-LJAQVGFWSA-N 1 0 485.584 4.681 1 0 JJAFRO COc1c(=O)c2cc(OCCCCCC[NH+]3CCC(O)CC3)ccc2oc1-c1ccccc1 ZINC000013454497 562964924 /nfs/dbraw/zinc/96/49/24/562964924.db2.gz GLPQOACEPRECSA-UHFFFAOYSA-N 1 0 451.563 4.865 1 0 JJAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(=O)N3CCCC3)c2)c1F ZINC000013473991 562966535 /nfs/dbraw/zinc/96/65/35/562966535.db2.gz CTTOKHCJNJMEPL-UHFFFAOYSA-N 1 0 452.461 4.773 1 0 JJAFRO Cc1c(F)c(Oc2cccc(CCC(=O)N(C)C)c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F ZINC000013474004 562966593 /nfs/dbraw/zinc/96/65/93/562966593.db2.gz QFZAVAQYVKWCMB-UHFFFAOYSA-N 1 0 454.477 4.558 1 0 JJAFRO CCCN(c1ccccn1)C1CC[NH+](C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487338 562967760 /nfs/dbraw/zinc/96/77/60/562967760.db2.gz VFWZVVDVMDAVKC-AHKZPQOWSA-N 1 0 475.681 4.694 1 0 JJAFRO CC(=O)Nc1cc(F)ccc1C(=O)CCC[N@@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488003 562968060 /nfs/dbraw/zinc/96/80/60/562968060.db2.gz FHQYCPGXTQGPMU-GMAHTHKFSA-N 1 0 467.610 4.921 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000013526336 562971509 /nfs/dbraw/zinc/97/15/09/562971509.db2.gz BDDILKIYGPCTCK-PKNBQFBNSA-N 1 0 462.421 4.734 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2sc3ccccc3c2Cl)CC1 ZINC000013526214 562971517 /nfs/dbraw/zinc/97/15/17/562971517.db2.gz SFJPQQAKXJGNOP-UHFFFAOYSA-N 1 0 458.027 4.896 1 0 JJAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 ZINC000013558931 562974600 /nfs/dbraw/zinc/97/46/00/562974600.db2.gz DZMCQQCVAUJLQQ-FQEVSTJZSA-N 1 0 492.538 4.654 1 0 JJAFRO COc1ccc(OC)c(N2CC[NH+](CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)c1 ZINC000013586550 562976676 /nfs/dbraw/zinc/97/66/76/562976676.db2.gz HBXLJWDMQIUMDH-VWLOTQADSA-N 1 0 465.638 4.580 1 0 JJAFRO CCNC(=O)Nc1nc2cc(NCCCC[NH+](CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1 ZINC000013647833 562980796 /nfs/dbraw/zinc/98/07/96/562980796.db2.gz QTMASMKMHNYBIC-UHFFFAOYSA-N 1 0 494.640 4.989 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000013677364 562983679 /nfs/dbraw/zinc/98/36/79/562983679.db2.gz ZZFIFEVVRSMBSF-UHFFFAOYSA-N 1 0 455.602 4.599 1 0 JJAFRO O=C(NC(=S)NCCC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2 ZINC000013734753 562985809 /nfs/dbraw/zinc/98/58/09/562985809.db2.gz CTXFLDFDURQUNU-UHFFFAOYSA-N 1 0 483.637 4.805 1 0 JJAFRO CCC[N@H+](CCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737071 562986025 /nfs/dbraw/zinc/98/60/25/562986025.db2.gz YFUDIXINEZOKEM-OAQYLSRUSA-N 1 0 456.627 4.590 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(NC(=O)COc2cc(OC)ccc2C(=O)c2ccccc2)cc1 ZINC000013741293 562987042 /nfs/dbraw/zinc/98/70/42/562987042.db2.gz BZTZFCXXCXUVPA-UHFFFAOYSA-N 1 0 476.573 4.664 1 0 JJAFRO C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)[NH+]1C ZINC000013758963 562989116 /nfs/dbraw/zinc/98/91/16/562989116.db2.gz QZMPDJDTESUUCE-HOTGVXAUSA-N 1 0 453.949 4.796 1 0 JJAFRO C[C@@H]1SC(C)(C)C(=O)N1CCCC[NH+]1CCN(c2nsc3cc(Cl)ccc32)CC1 ZINC000013759382 562989244 /nfs/dbraw/zinc/98/92/44/562989244.db2.gz JLTMLNZUNUBPBT-HNNXBMFYSA-N 1 0 453.077 4.552 1 0 JJAFRO CCC[N@@H+]1CCC[C@@]12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2 ZINC000013759911 562989400 /nfs/dbraw/zinc/98/94/00/562989400.db2.gz CVBMSXGNWVNTDT-MUUNZHRXSA-N 1 0 468.638 4.735 1 0 JJAFRO COc1cc2c(cc1OCCCC[NH+]1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000013803326 562994780 /nfs/dbraw/zinc/99/47/80/562994780.db2.gz HFMHGWWJWDMFFN-UHFFFAOYSA-N 1 0 460.937 4.666 1 0 JJAFRO COc1ccccc1N(C)C1CC[NH+](CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 ZINC000013804944 562995037 /nfs/dbraw/zinc/99/50/37/562995037.db2.gz DLHGSZRCHURVAU-UHFFFAOYSA-N 1 0 450.627 4.604 1 0 JJAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cccc(Cl)c5sc4c3=O)C[C@@H]21 ZINC000013807889 562995450 /nfs/dbraw/zinc/99/54/50/562995450.db2.gz XOXWMHZYJHDHHV-KBXCAEBGSA-N 1 0 482.005 4.641 1 0 JJAFRO O=C(CC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820585 562997486 /nfs/dbraw/zinc/99/74/86/562997486.db2.gz FCKJJBUPRCAWSV-HHHXNRCGSA-N 1 0 461.606 4.849 1 0 JJAFRO O=S1(=O)c2cccc3cccc(c23)N1CC[NH+]1CCC(Cc2c[nH]c3cc(F)ccc23)CC1 ZINC000013826841 562998502 /nfs/dbraw/zinc/99/85/02/562998502.db2.gz DREONVGEOAPMOI-UHFFFAOYSA-N 1 0 463.578 4.924 1 0 JJAFRO COC(=O)C1(C(=O)N(C)[C@H]2CCCC[C@@H]2[NH+]2CCCC2)C(c2ccccc2)=C1c1ccccc1 ZINC000013911801 563004540 /nfs/dbraw/zinc/00/45/40/563004540.db2.gz LLHSWSRTBINBNJ-ZEQRLZLVSA-N 1 0 458.602 4.636 1 0 JJAFRO COc1ccc(N2CC[C@H](c3ccc(OC)c(OCC[NH+]4CCCCC4)c3)C2=O)cc1Cl ZINC000013977833 563005147 /nfs/dbraw/zinc/00/51/47/563005147.db2.gz GYUCHOAOLXQDQY-HXUWFJFHSA-N 1 0 458.986 4.742 1 0 JJAFRO O[C@@H](C[NH2+]Cc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1 ZINC000014966925 563009262 /nfs/dbraw/zinc/00/92/62/563009262.db2.gz IPWNCKFFJZRKSJ-SFHVURJKSA-N 1 0 458.381 4.789 1 0 JJAFRO COc1ccc2c(c1)CC[C@H](C[NH+]1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O ZINC000019369683 563014970 /nfs/dbraw/zinc/01/49/70/563014970.db2.gz FSRMMAHULNGWDT-POURPWNDSA-N 1 0 486.656 4.715 1 0 JJAFRO CN(CC[NH+](C)C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000021289298 563016639 /nfs/dbraw/zinc/01/66/39/563016639.db2.gz ZGDBKHJMLZCBJH-UHFFFAOYSA-N 1 0 453.388 4.611 1 0 JJAFRO O[C@@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927610 563017811 /nfs/dbraw/zinc/01/78/11/563017811.db2.gz BHHJTFXBOFBIOD-MHZLTWQESA-N 1 0 484.562 4.951 1 0 JJAFRO C[C@](O)(C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927043 563017896 /nfs/dbraw/zinc/01/78/96/563017896.db2.gz OHPAOOGXAIKXAT-NDEPHWFRSA-N 1 0 466.572 4.596 1 0 JJAFRO CO[C@@H](Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360837 563020023 /nfs/dbraw/zinc/02/00/23/563020023.db2.gz SPVLIWURVCWIKT-NDEPHWFRSA-N 1 0 480.599 4.946 1 0 JJAFRO COc1ccc(C[N@@H+]2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC ZINC000023338295 563020103 /nfs/dbraw/zinc/02/01/03/563020103.db2.gz RZJRFUOSHPUIEX-LJQANCHMSA-N 1 0 451.542 4.997 1 0 JJAFRO COc1ccc(Br)cc1-c1nc(CNC2CC[NH+](Cc3ccccc3)CC2)co1 ZINC000026163415 563022926 /nfs/dbraw/zinc/02/29/26/563022926.db2.gz MLHOXJCQVSTIML-UHFFFAOYSA-N 1 0 456.384 4.867 1 0 JJAFRO CCOc1ccc(C(=O)Nc2ccccc2NC(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000026187311 563024053 /nfs/dbraw/zinc/02/40/53/563024053.db2.gz OYIXFZCQSIZPSC-UHFFFAOYSA-N 1 0 473.577 4.771 1 0 JJAFRO O=[S@@]1c2cc(O)ccc2O[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000026267503 563024999 /nfs/dbraw/zinc/02/49/99/563024999.db2.gz QFAOUVIEXOWBQC-XIZGUHLZSA-N 1 0 479.598 4.945 1 0 JJAFRO CC(=O)Nc1ccc(OC[C@H](O)C[NH2+][C@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000026283291 563025540 /nfs/dbraw/zinc/02/55/40/563025540.db2.gz WNEIZOXOSDHMKM-VGOFRKELSA-N 1 0 495.542 4.581 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2ccc(C)cn2)CC1)O3 ZINC000026474456 563028032 /nfs/dbraw/zinc/02/80/32/563028032.db2.gz QWHSBYINCXCKII-XMMPIXPASA-N 1 0 468.601 4.999 1 0 JJAFRO Fc1ccccc1CC[NH2+]Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026495840 563028760 /nfs/dbraw/zinc/02/87/60/563028760.db2.gz TWYWSCBOVWTURP-UHFFFAOYSA-N 1 0 496.468 4.742 1 0 JJAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000026575868 563030517 /nfs/dbraw/zinc/03/05/17/563030517.db2.gz IVUIXRGRJKVAPH-SANMLTNESA-N 1 0 490.611 4.576 1 0 JJAFRO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577981 563030882 /nfs/dbraw/zinc/03/08/82/563030882.db2.gz ADIKGGLMCJEVRY-SANMLTNESA-N 1 0 492.627 4.522 1 0 JJAFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2ncnc(OC)c2C1 ZINC000026658083 563032641 /nfs/dbraw/zinc/03/26/41/563032641.db2.gz DAQRADKKYACIIM-RUZDIDTESA-N 1 0 472.633 4.932 1 0 JJAFRO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2[nH+]c(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000026729520 563034154 /nfs/dbraw/zinc/03/41/54/563034154.db2.gz MNYODQSAKDAGDY-UHFFFAOYSA-N 1 0 487.050 4.930 1 0 JJAFRO COc1ccc(C[N@H+](CCc2ccc(NS(C)(=O)=O)cc2)Cc2ccc(Cl)cc2)cc1 ZINC000026741630 563034645 /nfs/dbraw/zinc/03/46/45/563034645.db2.gz MBOKRWCXZWTTDZ-UHFFFAOYSA-N 1 0 459.011 4.965 1 0 JJAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824564 563035807 /nfs/dbraw/zinc/03/58/07/563035807.db2.gz LWCOXYXAWDASLT-XUZZJYLKSA-N 1 0 482.627 4.585 1 0 JJAFRO O[C@@H](COc1cc(F)cc2c1OCCC2)C[NH+]1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026978598 563038547 /nfs/dbraw/zinc/03/85/47/563038547.db2.gz VHHQYCSMTQAWIB-JOCHJYFZSA-N 1 0 463.549 4.565 1 0 JJAFRO CCN(C(=O)C(C)(C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027556375 563046419 /nfs/dbraw/zinc/04/64/19/563046419.db2.gz HPXJRERRHPEUAT-UHFFFAOYSA-N 1 0 459.030 4.797 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@@H](C2=CCN(C(=O)Oc3ccccc3)C=C2)C1C(=O)OC ZINC000027728826 563050562 /nfs/dbraw/zinc/05/05/62/563050562.db2.gz SWGAEUULWMUNES-BUANBSPESA-N 1 0 466.534 4.921 1 0 JJAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734997 563050876 /nfs/dbraw/zinc/05/08/76/563050876.db2.gz GFAFVTUFNWNKLJ-XZOQPEGZSA-N 1 0 477.026 4.802 1 0 JJAFRO COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735579 563050890 /nfs/dbraw/zinc/05/08/90/563050890.db2.gz JBHGXSAXTIYUJY-LEWJYISDSA-N 1 0 483.417 4.675 1 0 JJAFRO [NH3+][C@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135688 563057621 /nfs/dbraw/zinc/05/76/21/563057621.db2.gz ROPGIFWSWMTPPO-FGZHOGPDSA-N 1 0 493.991 4.865 1 0 JJAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccncc3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028237691 563058506 /nfs/dbraw/zinc/05/85/06/563058506.db2.gz FVFPSYPKLMFTLA-JXMROGBWSA-N 1 0 480.612 4.702 1 0 JJAFRO Cc1cc(C(=O)Nc2ccc(C(=[NH2+])N(C)CCN(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1 ZINC000028237922 563058581 /nfs/dbraw/zinc/05/85/81/563058581.db2.gz VJPICVBZJDEWID-UHFFFAOYSA-N 1 0 490.558 4.683 1 0 JJAFRO CC(=O)N1CCc2ccc(N(CCC[NH2+]Cc3ccccc3)C(=O)/C=C/c3ccccc3)cc21 ZINC000028245802 563058893 /nfs/dbraw/zinc/05/88/93/563058893.db2.gz PGBPJQZKIZOSQA-DTQAZKPQSA-N 1 0 453.586 4.822 1 0 JJAFRO O=c1[nH]c2cc3c(cc2c2c1[C@@H]([NH+]1CCC(Cc4cc(F)ccc4F)CC1)CCC2)OCO3 ZINC000028345545 563060701 /nfs/dbraw/zinc/06/07/01/563060701.db2.gz WZAAINJXNTVCFT-QFIPXVFZSA-N 1 0 452.501 4.867 1 0 JJAFRO Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCC(O)CC3)cc2)cc1 ZINC000028371234 563062321 /nfs/dbraw/zinc/06/23/21/563062321.db2.gz BNLANWVXEFRDFO-RRPNLBNLSA-N 1 0 479.598 4.900 1 0 JJAFRO O=C1OC2(CCC([NH+]3CCC(Cc4cc(F)ccc4F)CC3)CC2)c2ccc3c(c21)OCCO3 ZINC000028382623 563063042 /nfs/dbraw/zinc/06/30/42/563063042.db2.gz RGWUOURIEDATPN-UHFFFAOYSA-N 1 0 469.528 4.999 1 0 JJAFRO Cc1cccc2cc(C(=O)NC3CC[NH+](C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c21 ZINC000028467279 563065089 /nfs/dbraw/zinc/06/50/89/563065089.db2.gz UDVBLMYVXYMBFJ-UHFFFAOYSA-N 1 0 467.013 4.844 1 0 JJAFRO COc1ccc([C@@H](CNC(=O)Nc2ccc(F)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000028520639 563066274 /nfs/dbraw/zinc/06/62/74/563066274.db2.gz TYSJJFAHSWGDED-RUZDIDTESA-N 1 0 454.590 4.647 1 0 JJAFRO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCc1ccco1 ZINC000028523767 563066986 /nfs/dbraw/zinc/06/69/86/563066986.db2.gz CBNHBNWNTKQCFT-UHFFFAOYSA-N 1 0 459.377 4.988 1 0 JJAFRO COc1cc2c(cc1N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524690 563067217 /nfs/dbraw/zinc/06/72/17/563067217.db2.gz WDHCYJJLJDGDGA-GASCZTMLSA-N 1 0 481.490 4.943 1 0 JJAFRO O=c1n(-c2ccc(Oc3ccccc3)cc2)ccn1-c1ccc2c(cnn2CC[NH+]2CCCC2)c1 ZINC000028524962 563067370 /nfs/dbraw/zinc/06/73/70/563067370.db2.gz KJCQYSICJWKIHX-UHFFFAOYSA-N 1 0 465.557 4.866 1 0 JJAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000028564035 563069121 /nfs/dbraw/zinc/06/91/21/563069121.db2.gz RKMMJWDZCDSCHI-RCZVLFRGSA-N 1 0 474.432 4.552 1 0 JJAFRO O=C(CSc1nc2ccccc2s1)NCCC[NH+]1CCC2(CCc3ccccc32)CC1 ZINC000028569191 563070299 /nfs/dbraw/zinc/07/02/99/563070299.db2.gz UWZUEPMEMOCBRG-UHFFFAOYSA-N 1 0 451.661 4.875 1 0 JJAFRO CCCCN1C(=O)N(Cc2ccccc2F)C2(CC[NH+](Cc3ccc(-n4ccnc4)cc3)CC2)C1=O ZINC000028704470 563075163 /nfs/dbraw/zinc/07/51/63/563075163.db2.gz QHQVEAJEFHEAMT-UHFFFAOYSA-N 1 0 489.595 4.611 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCOc2ccc(-c3cn4ccc(C)cc4n3)cc2)CC1 ZINC000028711419 563076472 /nfs/dbraw/zinc/07/64/72/563076472.db2.gz NTRYGIZSQHIHMD-UHFFFAOYSA-N 1 0 456.590 4.909 1 0 JJAFRO CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000028762491 563078351 /nfs/dbraw/zinc/07/83/51/563078351.db2.gz GOLMFFFPKWMDPL-GDLZYMKVSA-N 1 0 485.628 4.805 1 0 JJAFRO COc1ccc2c(c1)CC[C@@H]([N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)C)C2 ZINC000028766635 563078814 /nfs/dbraw/zinc/07/88/14/563078814.db2.gz NGRCDEUNBLWRGC-HSZRJFAPSA-N 1 0 455.595 4.917 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)[NH2+]CC(C)C)s1 ZINC000028827387 563083076 /nfs/dbraw/zinc/08/30/76/563083076.db2.gz CRTQUEFRKWZDSB-KUHUBIRLSA-N 1 0 466.598 4.502 1 0 JJAFRO CCCC[NH2+][C@H](C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C ZINC000028827383 563083116 /nfs/dbraw/zinc/08/31/16/563083116.db2.gz SSZBTLPIKPHKPX-KUHUBIRLSA-N 1 0 466.598 4.647 1 0 JJAFRO COc1ccc2nccc([C@@H]3CN(C4CC[NH+](Cc5c[nH]c6ccccc56)CC4)C(=O)O3)c2c1 ZINC000028893217 563085404 /nfs/dbraw/zinc/08/54/04/563085404.db2.gz WEMPPGFZXOGORQ-SANMLTNESA-N 1 0 456.546 4.883 1 0 JJAFRO COc1ccc2nccc([C@@H]3CN(C4CC[NH+](Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1 ZINC000028893414 563085439 /nfs/dbraw/zinc/08/54/39/563085439.db2.gz WRUAHFQBYNBLLM-MHZLTWQESA-N 1 0 468.557 4.950 1 0 JJAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ccc(Cl)cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950411 563087021 /nfs/dbraw/zinc/08/70/21/563087021.db2.gz HDLKZPVVWCGZOT-TZBSWOFLSA-N 1 0 451.010 4.700 1 0 JJAFRO CCN1C(=O)COc2ccc(CC3CC[NH+](CCOc4cccc5nc(C)ccc54)CC3)cc21 ZINC000028954154 563088086 /nfs/dbraw/zinc/08/80/86/563088086.db2.gz AVSPJTOPUUMEGQ-UHFFFAOYSA-N 1 0 459.590 4.622 1 0 JJAFRO CC(C)[NH+]1CCC(CNC(=O)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CC1 ZINC000028957652 563088504 /nfs/dbraw/zinc/08/85/04/563088504.db2.gz DKUKQWIXPFWYDD-XMMPIXPASA-N 1 0 467.013 4.529 1 0 JJAFRO COc1ccc(C[N@@H+]2CCC[C@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960537 563088833 /nfs/dbraw/zinc/08/88/33/563088833.db2.gz CRVCITSXFARUFK-FQEVSTJZSA-N 1 0 470.573 4.628 1 0 JJAFRO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCc4nc(C)n[nH]4)cc3)nc2n1 ZINC000028980035 563090549 /nfs/dbraw/zinc/09/05/49/563090549.db2.gz AYDUKKLNEOXCBX-UHFFFAOYSA-N 1 0 467.602 4.840 1 0 JJAFRO CN(C)C(=O)c1ccc(C[NH+]2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 ZINC000029048203 563092724 /nfs/dbraw/zinc/09/27/24/563092724.db2.gz RKDSFEZOQXKQOR-UHFFFAOYSA-N 1 0 456.590 4.603 1 0 JJAFRO COc1ccc(C(=O)Nc2ccc(CC[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC ZINC000029064350 563094148 /nfs/dbraw/zinc/09/41/48/563094148.db2.gz DFMNNXQUFBLCJT-UHFFFAOYSA-N 1 0 476.573 4.574 1 0 JJAFRO CC(C)[N@@H+]1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1 ZINC000029126328 563095150 /nfs/dbraw/zinc/09/51/50/563095150.db2.gz UBJVAOYGNJJZDF-UHFFFAOYSA-N 1 0 460.413 4.502 1 0 JJAFRO CS(=O)(=O)c1ccc(-c2noc([C@H](CC3CC3)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1 ZINC000029126542 563095274 /nfs/dbraw/zinc/09/52/74/563095274.db2.gz XCCSSVMRGIQMGF-APWZRJJASA-N 1 0 453.967 4.802 1 0 JJAFRO COc1cc(-c2nn(-c3ccccc3)[n+](-c3cccc(F)c3)n2)ccc1OCc1ccccc1 ZINC000029130729 563097042 /nfs/dbraw/zinc/09/70/42/563097042.db2.gz HWKLBYVXSIWQGW-UHFFFAOYSA-N 1 0 453.497 4.938 1 0 JJAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCCn3ccnc3)cc2)cc1 ZINC000029131487 563097161 /nfs/dbraw/zinc/09/71/61/563097161.db2.gz VIVBQTNJOSDWAQ-WNCULLNHSA-N 1 0 477.630 4.553 1 0 JJAFRO Cc1cccc(/C=C/c2ccc3nc(NC4CCN(CC[NH3+])CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134079 563097618 /nfs/dbraw/zinc/09/76/18/563097618.db2.gz MEQHKGBHZGFETC-BQYQJAHWSA-N 1 0 496.659 4.807 1 0 JJAFRO CCCCc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000029572063 563107841 /nfs/dbraw/zinc/10/78/41/563107841.db2.gz CESSAXORICIMJB-QVDUQQMDSA-N 1 0 476.661 4.961 1 0 JJAFRO CC(=O)Nc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 ZINC000034000306 563111557 /nfs/dbraw/zinc/11/15/57/563111557.db2.gz VKAFRUIKWMVLKM-UHFFFAOYSA-N 1 0 472.524 4.821 1 0 JJAFRO COCC[NH+]1CCC(Oc2cc3c(cc2OC)ncnc3Nc2cc(Cl)ccc2F)CC1 ZINC000034800130 563115221 /nfs/dbraw/zinc/11/52/21/563115221.db2.gz CXHUEJLZRIDMGV-UHFFFAOYSA-N 1 0 460.937 4.664 1 0 JJAFRO CC(C)c1ccccc1OC[C@H](O)C[N@H+](C[C@H](O)COc1cccc2ccccc21)C(C)C ZINC000034857949 563116979 /nfs/dbraw/zinc/11/69/79/563116979.db2.gz MMRZDJRHCVDJCD-RPWUZVMVSA-N 1 0 451.607 4.853 3 0 JJAFRO COc1cc(OC)c([C@H](CC[N@@H+]2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000034961444 563117785 /nfs/dbraw/zinc/11/77/85/563117785.db2.gz VIPRTRNGEWTKTJ-PKOBYXMFSA-N 1 0 465.546 4.793 3 0 JJAFRO O=C1c2cccc3c(NC4CC[NH2+]CC4)ccc(c32)C(=O)N1c1cccc(Br)c1 ZINC000035803288 563120485 /nfs/dbraw/zinc/12/04/85/563120485.db2.gz NHAPNCWGHMLSLO-UHFFFAOYSA-N 1 0 450.336 4.567 1 0 JJAFRO C[NH2+]CCCn1c2ccc(O)cc2c2c1cc(-c1c(Cl)cccc1Cl)c1c2C(=O)NC1=O ZINC000035935457 563121414 /nfs/dbraw/zinc/12/14/14/563121414.db2.gz WEIYKGMSZPBORY-UHFFFAOYSA-N 1 0 468.340 4.967 1 0 JJAFRO COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2[NH2+][C@H](C)c2cccc3ccccc32)c1 ZINC000036476087 563130464 /nfs/dbraw/zinc/13/04/64/563130464.db2.gz FWERGSRDIOZVGI-DQMJNTIXSA-N 1 0 468.619 4.797 1 0 JJAFRO CC[NH+](CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NC4CC4)cc32)c(Cl)cc1Cl ZINC000037246116 563130865 /nfs/dbraw/zinc/13/08/65/563130865.db2.gz HLKJXAYPYNVMSI-UHFFFAOYSA-N 1 0 494.448 4.860 1 0 JJAFRO Cc1cc2c(cccc2OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000038941560 563135798 /nfs/dbraw/zinc/13/57/98/563135798.db2.gz XGYCZQLTMCLJJN-RUZDIDTESA-N 1 0 455.602 4.623 1 0 JJAFRO CCC[N@H+](CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040379927 563137407 /nfs/dbraw/zinc/13/74/07/563137407.db2.gz YDLWLYDTYNHXBM-VWLOTQADSA-N 1 0 475.706 4.784 1 0 in-vivo JJAFRO O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000040380186 563137490 /nfs/dbraw/zinc/13/74/90/563137490.db2.gz ZELYQBXNENJYKG-HFFNVBOQSA-N 1 0 489.397 4.722 1 0 JJAFRO O=C1N(CC[NH2+]C2CCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 ZINC000040403421 563139723 /nfs/dbraw/zinc/13/97/23/563139723.db2.gz MDYPWJYGLCDMIE-UHFFFAOYSA-N 1 0 487.475 4.776 1 0 JJAFRO CNC(=O)c1cc(Oc2ccc3c(c2)[nH+]c(Nc2cccc(-c4ccncc4)c2)n3C)ccn1 ZINC000040409079 563140472 /nfs/dbraw/zinc/14/04/72/563140472.db2.gz NELAFYWTTAJIPE-UHFFFAOYSA-N 1 0 450.502 4.926 1 0 JJAFRO C[N@@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141155 /nfs/dbraw/zinc/14/11/55/563141155.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 1 0 482.839 4.734 1 0 JJAFRO Cc1ccc(Oc2ccc(C(=O)NCC[NH+]3CCCC3)cc2NC(=O)Nc2ccccn2)cc1C ZINC000040766822 563148431 /nfs/dbraw/zinc/14/84/31/563148431.db2.gz XPNIAZZIDVYNBI-UHFFFAOYSA-N 1 0 473.577 4.960 1 0 JJAFRO CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H](NCC[NH+](C)C)c1ccccc1 ZINC000040812741 563148768 /nfs/dbraw/zinc/14/87/68/563148768.db2.gz UTTGGWFCMVIIPR-IBGZPJMESA-N 1 0 461.450 4.575 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCOc2ccc([C@@H]3CN4C=CSC4=N3)cc2)CC1 ZINC000040872748 563151515 /nfs/dbraw/zinc/15/15/15/563151515.db2.gz PTUNPPZTSHFJHC-QHCPKHFHSA-N 1 0 464.635 4.607 1 0 JJAFRO COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4([NH+](C)C)CC4)cc2)CC3)cc1 ZINC000040894355 563153598 /nfs/dbraw/zinc/15/35/98/563153598.db2.gz BRWMTCCWQXNRTP-UHFFFAOYSA-N 1 0 470.495 4.653 1 0 JJAFRO C[NH2+]C[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040895343 563153800 /nfs/dbraw/zinc/15/38/00/563153800.db2.gz WKQCDXUGFQSMAF-QGZVFWFLSA-N 1 0 455.381 4.744 1 0 JJAFRO COc1cc2[nH+]ccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)N1CCOCC1 ZINC000040913470 563154910 /nfs/dbraw/zinc/15/49/10/563154910.db2.gz SBGGEGBXNPOMAC-GIZXNFQBSA-N 1 0 484.959 4.995 1 0 JJAFRO CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCC[N@H+](C)CC1 ZINC000040936265 563157940 /nfs/dbraw/zinc/15/79/40/563157940.db2.gz MNIKDNDTLYKAEP-UHFFFAOYSA-N 1 0 488.419 4.925 1 0 JJAFRO CN(C)C(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040937443 563158308 /nfs/dbraw/zinc/15/83/08/563158308.db2.gz HSYWSOJIUADOFJ-FQEVSTJZSA-N 1 0 467.560 4.939 1 0 JJAFRO CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1nc(-c2ccc(Br)cc2)c[nH]1 ZINC000040937909 563158431 /nfs/dbraw/zinc/15/84/31/563158431.db2.gz BNMHWYHZNPGNGP-NRFANRHFSA-N 1 0 489.458 4.878 1 0 JJAFRO O=C(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1)c1cccc(OC(F)(F)F)c1 ZINC000040953014 563160205 /nfs/dbraw/zinc/16/02/05/563160205.db2.gz CVKBXORXPUPUHQ-UHFFFAOYSA-N 1 0 469.507 4.587 1 0 JJAFRO O=C(Nc1ncc(CCNc2ncnc3ccsc32)s1)Nc1cccc(CC[NH+]2CCC2)c1 ZINC000042888599 563163401 /nfs/dbraw/zinc/16/34/01/563163401.db2.gz HEUMDSXNTRSQHK-UHFFFAOYSA-N 1 0 479.635 4.695 1 0 JJAFRO Cc1cccc(C)c1OC[C@H](O)C[NH+]1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043060655 563165748 /nfs/dbraw/zinc/16/57/48/563165748.db2.gz NFPOOECEWLXAAQ-GOSISDBHSA-N 1 0 457.920 4.699 1 0 JJAFRO COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CC[NH+]3CCCCCC3)c2c1 ZINC000043119635 563167267 /nfs/dbraw/zinc/16/72/67/563167267.db2.gz UHHKXPJMWMANCA-UHFFFAOYSA-N 1 0 466.578 4.783 1 0 JJAFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCc1ccc(I)cc1 ZINC000043120283 563167454 /nfs/dbraw/zinc/16/74/54/563167454.db2.gz FXIFIPWAIHGCFX-NJNVJITKSA-N 1 0 473.439 4.971 1 0 JJAFRO COc1ccc2c(c1)n(-c1ccccc1)c(Cc1cccc(F)c1C)c2C(=O)N1CC[NH2+]CC1 ZINC000043206835 563168827 /nfs/dbraw/zinc/16/88/27/563168827.db2.gz KYBHINSMPOVFDS-UHFFFAOYSA-N 1 0 457.549 4.723 1 0 JJAFRO CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCCCC1 ZINC000045168607 563173837 /nfs/dbraw/zinc/17/38/37/563173837.db2.gz AEDSMXYBAJVXPL-QHCPKHFHSA-N 1 0 492.447 4.723 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000045186820 563174240 /nfs/dbraw/zinc/17/42/40/563174240.db2.gz ALZCNPBHOPGABH-FQEVSTJZSA-N 1 0 453.590 4.719 1 0 JJAFRO CC(=O)Nc1ccc(C[NH+]2CCC(N(C)c3cc(NC(=O)c4cccc(F)c4)ccn3)CC2)cc1 ZINC000045187539 563174436 /nfs/dbraw/zinc/17/44/36/563174436.db2.gz ZBMVUCIOCZAHSE-UHFFFAOYSA-N 1 0 475.568 4.532 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045191205 563175836 /nfs/dbraw/zinc/17/58/36/563175836.db2.gz BOGRAOHADMPHOY-GOSISDBHSA-N 1 0 459.619 4.780 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 ZINC000045194678 563177141 /nfs/dbraw/zinc/17/71/41/563177141.db2.gz NLIAYKZBCGQCBO-LJQANCHMSA-N 1 0 471.580 4.858 1 0 JJAFRO C[NH+](C)CCOc1ccc(-c2cc(-c3ccnc(N)n3)c(-c3ccc(Cl)c(O)c3)o2)cc1 ZINC000045195247 563177442 /nfs/dbraw/zinc/17/74/42/563177442.db2.gz MMWDAIWECGYLGW-UHFFFAOYSA-N 1 0 450.926 4.952 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000045195477 563177503 /nfs/dbraw/zinc/17/75/03/563177503.db2.gz QSGLRAJSZHCDFP-NRFANRHFSA-N 1 0 497.583 4.891 1 0 JJAFRO C[NH+](C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(c3)ncn(C[C@@H]3CCCO3)c4=O)cc2)c1 ZINC000045201222 563178054 /nfs/dbraw/zinc/17/80/54/563178054.db2.gz LSBXZKKKSBFPTB-VWLOTQADSA-N 1 0 482.584 4.556 1 0 JJAFRO O=C(Nc1[nH]nc2nc(-c3ccco3)c(Br)cc21)c1ccc(C[NH+]2CCCC2)cc1 ZINC000045211016 563179530 /nfs/dbraw/zinc/17/95/30/563179530.db2.gz CSDHJZWWFSQSFE-UHFFFAOYSA-N 1 0 466.339 4.829 1 0 JJAFRO COc1ccc2ncc(F)c(NC(=O)C3CCC([NH2+]Cc4cc5cc(F)cc(F)c5[nH]4)CC3)c2n1 ZINC000045231333 563181497 /nfs/dbraw/zinc/18/14/97/563181497.db2.gz PCSBXBFVHLJQMK-UHFFFAOYSA-N 1 0 483.494 4.824 1 0 JJAFRO Cc1ccc2c(c1)nc(N1CC[NH2+][C@H](C)C1)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045255158 563182556 /nfs/dbraw/zinc/18/25/56/563182556.db2.gz MWXNTFWHXGUHAA-LJQANCHMSA-N 1 0 484.579 4.740 1 0 JJAFRO CC(C)(C)[C@@]1(C)Cc2c(cccc2C[NH+]2CCC3(CCN(C(=O)c4ccc(N)cn4)CC3)CC2)O1 ZINC000045258501 563182962 /nfs/dbraw/zinc/18/29/62/563182962.db2.gz FURLYCMNDIFIIK-MUUNZHRXSA-N 1 0 476.665 4.922 1 0 JJAFRO COc1ccccc1Oc1cccc(C[NH+]2CCC3(CCN(C(=O)c4ccncn4)CC3)CC2)c1 ZINC000045287152 563184200 /nfs/dbraw/zinc/18/42/00/563184200.db2.gz DDUAZQDCAKMWPF-UHFFFAOYSA-N 1 0 472.589 4.796 1 0 JJAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@H](c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000045301144 563185674 /nfs/dbraw/zinc/18/56/74/563185674.db2.gz RBWUXWWAEJZVGW-CCLHPLFOSA-N 1 0 463.541 4.591 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 ZINC000045302620 563186532 /nfs/dbraw/zinc/18/65/32/563186532.db2.gz UPQMAQACGREOSR-FQEVSTJZSA-N 1 0 453.590 4.719 1 0 JJAFRO Cc1nnc2c(NC(=O)NC3CCCC3)cc3ccc(-c4cccc(C[NH+]5CCN(C)CC5)c4)cc3n12 ZINC000045302622 563186553 /nfs/dbraw/zinc/18/65/53/563186553.db2.gz AUFDQEMWMDAHPT-UHFFFAOYSA-N 1 0 497.647 4.669 1 0 JJAFRO C[C@@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NCCc2ccccc2)c(Nc2ccccc2)n1 ZINC000045302810 563186638 /nfs/dbraw/zinc/18/66/38/563186638.db2.gz SFDDTLNLIWESMC-JOCHJYFZSA-N 1 0 472.637 4.869 1 0 JJAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@H+](Cc3ccc(F)cc3Cl)C2)no1 ZINC000045321787 563188277 /nfs/dbraw/zinc/18/82/77/563188277.db2.gz DMGPOSNKCIDPJT-FQEVSTJZSA-N 1 0 454.933 4.665 1 0 JJAFRO COc1ccc(CN2CCC[N@H+](C)CC2)cc1OCC[C@@H]1CCCCN1C(=O)/C=C/c1cccs1 ZINC000045336170 563190219 /nfs/dbraw/zinc/19/02/19/563190219.db2.gz KJXOULSDKGZLQA-YKATVRGKSA-N 1 0 497.705 4.758 1 0 JJAFRO CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCC[NH+](C)C)c2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000045368417 563193435 /nfs/dbraw/zinc/19/34/35/563193435.db2.gz QIWSBARWQJTSAO-UHFFFAOYSA-N 1 0 489.616 4.834 1 0 JJAFRO O[C@H](C[NH2+]CCNCc1ccccc1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045372400 563193847 /nfs/dbraw/zinc/19/38/47/563193847.db2.gz PDXDKZUJFFIYQL-GOSISDBHSA-N 1 0 457.418 4.685 1 0 JJAFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCC(C)(C)[NH3+])cc2)cc1 ZINC000049032235 563197899 /nfs/dbraw/zinc/19/78/99/563197899.db2.gz QTYYPJFYXOAYKC-UHFFFAOYSA-N 1 0 460.644 4.859 1 0 JJAFRO Cc1cc(N2C[C@@H]3C[C@H]2C[NH2+]3)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn21 ZINC000049054920 563200490 /nfs/dbraw/zinc/20/04/90/563200490.db2.gz NHSOOSWIKATDPJ-GMAHTHKFSA-N 1 0 474.568 4.690 1 0 JJAFRO Nc1cc(C[NH+]2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1 ZINC000049072019 563201425 /nfs/dbraw/zinc/20/14/25/563201425.db2.gz SLKZDILCMYJAFM-UHFFFAOYSA-N 1 0 467.976 4.837 1 0 JJAFRO CN(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(Nc2ccc(Oc3cc[nH+]c(N)c3)c(F)c2)n1 ZINC000049088140 563201630 /nfs/dbraw/zinc/20/16/30/563201630.db2.gz BIZAUQGRBCDFSE-UHFFFAOYSA-N 1 0 495.465 4.725 1 0 JJAFRO Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)[NH3+])cc3)cc2)cc1 ZINC000049089593 563201955 /nfs/dbraw/zinc/20/19/55/563201955.db2.gz APRNMJWYFKJVAT-UHFFFAOYSA-N 1 0 452.580 4.720 1 0 JJAFRO C[N@@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn32)c(F)c1 ZINC000049111584 563202323 /nfs/dbraw/zinc/20/23/23/563202323.db2.gz BBYIZUORJHYAIY-VXKWHMMOSA-N 1 0 492.558 4.863 1 0 JJAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1 ZINC000049803298 563204120 /nfs/dbraw/zinc/20/41/20/563204120.db2.gz CSYSNPSPLOLFFI-UHFFFAOYSA-N 1 0 469.420 4.634 1 0 in-vitro JJAFRO C[NH2+]C(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1 ZINC000049807879 563204261 /nfs/dbraw/zinc/20/42/61/563204261.db2.gz ODHRBZMMNUOLGG-GUWJCNJBSA-N 1 0 471.645 4.812 1 0 JJAFRO COc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000049807910 563204281 /nfs/dbraw/zinc/20/42/81/563204281.db2.gz BRNHZXILANUSDI-UHFFFAOYSA-N 1 0 455.534 4.969 1 0 in-vivo JJAFRO COc1ccccc1Nc1nc(Nc2ccc(N3CC[NH+](C(C)C)CC3)cc2OC)nc2[nH]ccc21 ZINC000053275887 563205474 /nfs/dbraw/zinc/20/54/74/563205474.db2.gz MZBYDNPCLRZMRW-UHFFFAOYSA-N 1 0 487.608 4.993 1 0 JJAFRO CN(CC(=O)N1CCN(c2ccc(F)c(F)c2)C[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000058553412 563207253 /nfs/dbraw/zinc/20/72/53/563207253.db2.gz XAXAGLADCQNHQG-LJQANCHMSA-N 1 0 497.417 4.521 1 0 JJAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2cccc(Cl)c2c1C[NH2+]CCCn1ccnc1 ZINC000058563699 563207366 /nfs/dbraw/zinc/20/73/66/563207366.db2.gz DUEOEWPHIUPMHV-UHFFFAOYSA-N 1 0 455.949 4.608 1 0 JJAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2cc(Cl)ccc2c1C[NH2+]CCCn1ccnc1 ZINC000058563841 563207373 /nfs/dbraw/zinc/20/73/73/563207373.db2.gz JIAWNSVHGPTRSA-UHFFFAOYSA-N 1 0 455.949 4.608 1 0 JJAFRO CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CCN1CCN(C(=O)c2ccco2)CC1 ZINC000058650384 563208592 /nfs/dbraw/zinc/20/85/92/563208592.db2.gz LZBVDXKZVXPKHV-VWLOTQADSA-N 1 0 462.981 4.846 1 0 in-vitro JJAFRO O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CC[NH+]2CCCC2)c1 ZINC000059081590 563208764 /nfs/dbraw/zinc/20/87/64/563208764.db2.gz RMUWRXSDAOJENI-UHFFFAOYSA-N 1 0 452.480 4.969 1 0 JJAFRO Cc1cccnc1[C@H](NC(=O)C1CC[NH+](CCCOc2ccc(F)cc2)CC1)c1ccccc1 ZINC000061904797 563210240 /nfs/dbraw/zinc/21/02/40/563210240.db2.gz GNXJYFNTDIUCDM-HHHXNRCGSA-N 1 0 461.581 4.916 3 0 JJAFRO CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061907148 563210556 /nfs/dbraw/zinc/21/05/56/563210556.db2.gz UDXOCENOMNXNDE-UHFFFAOYSA-N 1 0 478.641 4.522 3 0 JJAFRO CC(=O)O[C@H]1C[C@H](C)C[NH2+][C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C ZINC000118936871 571845031 /nfs/dbraw/zinc/84/50/31/571845031.db2.gz HQJSCXYJQVACQR-IAIYNBLJSA-N 1 0 473.698 4.908 1 0 endogenous,in-man JJAFRO CC(C)[C@@H]1CCC(=O)N(C2CCOCC2)CCc2cccc(c2)Oc2ccc3c(c2)CN1C(=[NH2+])N3 ZINC000101344263 581092746 /nfs/dbraw/zinc/09/27/46/581092746.db2.gz CZQZNFXHNVMBQY-SANMLTNESA-N 1 0 476.621 4.609 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3)cc3c2cccc3O)c1 ZINC000001490438 562920300 /nfs/dbraw/zinc/92/03/00/562920300.db2.gz FCFGTZIDSYBJHD-UHFFFAOYSA-N 1 0 467.356 4.916 1 0 JJAFRO CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(OCC[NH+](CC)CC)cc3)nc21 ZINC000001488954 562920351 /nfs/dbraw/zinc/92/03/51/562920351.db2.gz CUAUTGRQMYJPFC-UHFFFAOYSA-N 1 0 457.578 4.943 1 0 JJAFRO NC(=[NH2+])SCCCn1c2ccccc2c(C2=CC(=O)NC2=O)c1-c1cc2ccccc2s1 ZINC000001541894 562920889 /nfs/dbraw/zinc/92/08/89/562920889.db2.gz IREQISFDFPAXPP-UHFFFAOYSA-N 1 0 460.584 4.580 1 0 JJAFRO CC[NH+](CC)CCSc1c(C(C)=O)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000001656744 562922806 /nfs/dbraw/zinc/92/28/06/562922806.db2.gz YSKOCGLOGUJUJS-UHFFFAOYSA-N 1 0 453.633 4.994 1 0 JJAFRO COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2CC(C)=O)cc1 ZINC000003795968 562928338 /nfs/dbraw/zinc/92/83/38/562928338.db2.gz VBQCTFVNGZBNTP-FCHUYYIVSA-N 1 0 462.512 4.544 1 0 JJAFRO CC(=[NH2+])N1CCC(Oc2ccc3cc(C(=O)[O-])n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 ZINC000003815603 562928889 /nfs/dbraw/zinc/92/88/89/562928889.db2.gz BBWBXXXHSPWATD-UHFFFAOYSA-N 1 0 483.572 4.665 1 0 JJAFRO C[C@@H]1OC(=O)N(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000003921115 562929893 /nfs/dbraw/zinc/92/98/93/562929893.db2.gz DTYAFBJXWWLRMA-QMHKHESXSA-N 1 0 475.511 4.965 1 0 in-vivo JJAFRO COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000003987588 562931616 /nfs/dbraw/zinc/93/16/16/562931616.db2.gz NJOXEHZFYGYQTN-UHFFFAOYSA-N 1 0 453.970 4.865 1 0 JJAFRO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CCC2)[C@H]1O5 ZINC000003991151 562931634 /nfs/dbraw/zinc/93/16/34/562931634.db2.gz RZYIZTFGVJVPEF-ZBBWKFRYSA-N 1 0 473.613 4.573 1 0 JJAFRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193175 562937112 /nfs/dbraw/zinc/93/71/12/562937112.db2.gz DEZZPKIKNSNDEJ-UHFFFAOYSA-N 1 0 482.669 4.893 1 0 JJAFRO COc1ccc2ncc(Cl)c(N3CCC(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000006716190 562938093 /nfs/dbraw/zinc/93/80/93/562938093.db2.gz MOFSRFKRAJGGGE-UHFFFAOYSA-N 1 0 498.052 4.732 1 0 JJAFRO 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Cc1[nH]c(=O)c2c3c(nc(Nc4c(Cl)cccc4Cl)n3C)c(C[NH2+]CCO)cc2c1C ZINC000013494050 562970388 /nfs/dbraw/zinc/97/03/88/562970388.db2.gz DDEBKWXTBRITCM-UHFFFAOYSA-N 1 0 460.365 4.576 1 0 JJAFRO Cc1ccc(CCN2C3=[NH+]C[C@H](C4CCCCC4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1 ZINC000013545622 562973161 /nfs/dbraw/zinc/97/31/61/562973161.db2.gz ROBCWNVHWIYOPZ-IZZNHLLZSA-N 1 0 450.671 4.539 3 0 JJAFRO Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC([NH+]2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000013560306 562975242 /nfs/dbraw/zinc/97/52/42/562975242.db2.gz FBZSHCHGNUZBDT-UHFFFAOYSA-N 1 0 484.644 4.844 1 0 JJAFRO CC[NH+](CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@@H](C)C(=O)NC1CCCCC1 ZINC000013581726 562975791 /nfs/dbraw/zinc/97/57/91/562975791.db2.gz AOJOWVZKOSBKPY-NRFANRHFSA-N 1 0 452.643 4.693 1 0 JJAFRO COc1ccc2c(c1)[C@@H](NC(=O)CCCCC[NH+]1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586522 562976588 /nfs/dbraw/zinc/97/65/88/562976588.db2.gz LNUFHAXUDNBNLD-VWLOTQADSA-N 1 0 465.638 4.580 1 0 JJAFRO 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Fc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCC[NH2+]CC5)c34)cc2Cl)c1 ZINC000028903127 563086353 /nfs/dbraw/zinc/08/63/53/563086353.db2.gz HRJCFUJRPZRZAO-UHFFFAOYSA-N 1 0 480.975 4.640 1 0 JJAFRO COC(=O)N1CCO[C@H](C[NH+]2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029041878 563091812 /nfs/dbraw/zinc/09/18/12/563091812.db2.gz PHRJTMYWTWRKDJ-HSZRJFAPSA-N 1 0 478.568 4.529 1 0 JJAFRO CCNC(=O)c1ccc(C[NH+]2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 ZINC000029048058 563092617 /nfs/dbraw/zinc/09/26/17/563092617.db2.gz CRPSLFMUGWFWGH-UHFFFAOYSA-N 1 0 456.590 4.650 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C ZINC000029127526 563095781 /nfs/dbraw/zinc/09/57/81/563095781.db2.gz ABWRXTVIPWIMTE-UHFFFAOYSA-N 1 0 492.527 4.522 1 0 JJAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)C[NH+]3CCSCC3)cc2)cc1 ZINC000029130293 563097013 /nfs/dbraw/zinc/09/70/13/563097013.db2.gz AHDKFRZJRKFUCV-BWKNWUBXSA-N 1 0 455.645 4.725 1 0 JJAFRO COc1ccccc1Oc1ccccc1C[NH+]1CCC2(CCN(C(=O)c3ccnc(N)c3)CC2)CC1 ZINC000029133828 563097624 /nfs/dbraw/zinc/09/76/24/563097624.db2.gz GGRLMXVGDCBSKZ-UHFFFAOYSA-N 1 0 486.616 4.983 1 0 JJAFRO O=S(=O)(NCc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1 ZINC000029207543 563098433 /nfs/dbraw/zinc/09/84/33/563098433.db2.gz LISUBEHLPYMJLG-WDYNHAJCSA-N 1 0 486.637 4.981 1 0 JJAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+]2CC(c3ccccc3)(c3ccccc3)C[C@@H]2C1 ZINC000029462372 563103861 /nfs/dbraw/zinc/10/38/61/563103861.db2.gz FKDOUOQXDBGJMU-YADHBBJMSA-N 1 0 476.020 4.884 1 0 JJAFRO CN(CC[NH+](C)C)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 ZINC000029483093 563105416 /nfs/dbraw/zinc/10/54/16/563105416.db2.gz DQVKTNIBBFXHLI-WYMLVPIESA-N 1 0 491.998 4.737 1 0 JJAFRO O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1 ZINC000029563370 563107199 /nfs/dbraw/zinc/10/71/99/563107199.db2.gz CPYYVNPUVWBHCB-UHFFFAOYSA-N 1 0 499.594 4.641 1 0 JJAFRO CC(C)n1cnc2c1nc(N1CCC(C[NH3+])CC1)nc2NCc1ccc(-c2ccccc2)cc1 ZINC000034309509 563112998 /nfs/dbraw/zinc/11/29/98/563112998.db2.gz LOKOUXOEVBCGGP-UHFFFAOYSA-N 1 0 455.610 4.861 1 0 JJAFRO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[N@H+](C)[C@@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000034356803 563113231 /nfs/dbraw/zinc/11/32/31/563113231.db2.gz GDPUKPSOVRKLCI-HDICACEKSA-N 1 0 461.541 4.847 1 0 JJAFRO COC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000036140660 563122727 /nfs/dbraw/zinc/12/27/27/563122727.db2.gz GCGIDZQFZLNYTE-HMAZLLNZSA-N 1 0 491.591 4.968 1 0 JJAFRO CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 ZINC000036285511 563125234 /nfs/dbraw/zinc/12/52/34/563125234.db2.gz SXQZVKOUDUGSCX-NRFANRHFSA-N 1 0 491.554 4.761 1 0 JJAFRO Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H]([NH3+])CC(C)C)CC2)cc1 ZINC000036285678 563125250 /nfs/dbraw/zinc/12/52/50/563125250.db2.gz LXRNZXWLGYBNKS-QFIPXVFZSA-N 1 0 463.544 4.787 1 0 JJAFRO NC(=O)C[NH2+][C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000036324382 563125905 /nfs/dbraw/zinc/12/59/05/563125905.db2.gz FIYPEZLIXJZQOT-NLWGTHIKSA-N 1 0 460.418 4.631 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(Cl)c(Cl)c3)C2)n1C ZINC000038360690 563134032 /nfs/dbraw/zinc/13/40/32/563134032.db2.gz OTIQETSFLFLTJQ-YCRPNKLZSA-N 1 0 464.422 4.841 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1 ZINC000038942439 563135776 /nfs/dbraw/zinc/13/57/76/563135776.db2.gz LUUKEDLOUSMCGZ-UHFFFAOYSA-N 1 0 456.590 4.991 1 0 JJAFRO C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)[NH+]1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1 ZINC000040391569 563137824 /nfs/dbraw/zinc/13/78/24/563137824.db2.gz YUQVDSNVEXLLAE-LVXARBLLSA-N 1 0 472.633 4.917 1 0 JJAFRO C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)[NH+]1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1 ZINC000040391573 563137860 /nfs/dbraw/zinc/13/78/60/563137860.db2.gz YUQVDSNVEXLLAE-RLWLMLJZSA-N 1 0 472.633 4.917 1 0 JJAFRO CCOC(=O)[C@@](CCC[NH+]1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C ZINC000040394775 563138895 /nfs/dbraw/zinc/13/88/95/563138895.db2.gz CCHUQLRQUPQZBE-MUUNZHRXSA-N 1 0 452.639 4.750 1 0 JJAFRO O=C(CN1CCC(O)CC1)O[C@@H]1CC2([NH+]3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 ZINC000040403675 563139828 /nfs/dbraw/zinc/13/98/28/563139828.db2.gz HGRFZFDCIBEZJL-ABQAWVCCSA-N 1 0 488.672 4.571 1 0 JJAFRO [NH2+]=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCOCC1 ZINC000040404866 563139964 /nfs/dbraw/zinc/13/99/64/563139964.db2.gz JUHYEZTWZCAEGZ-UHFFFAOYSA-N 1 0 498.370 4.551 1 0 JJAFRO 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 563145866 /nfs/dbraw/zinc/14/58/66/563145866.db2.gz UTRWFPRZGOQTFX-GVOMISRNSA-N 1 0 479.661 4.558 1 0 JJAFRO COC(=O)c1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000040641340 563147316 /nfs/dbraw/zinc/14/73/16/563147316.db2.gz KKDGTWCUQKRHJM-UHFFFAOYSA-N 1 0 459.586 4.890 1 0 JJAFRO CC1(C)CCn2c3c(cccc31)c1c2[C@@H]2Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]42[C@@]3(O)C1 ZINC000040845313 563149201 /nfs/dbraw/zinc/14/92/01/563149201.db2.gz YXBCUIGNBPETEM-NZQKUGFNSA-N 1 0 482.624 4.727 1 0 JJAFRO CCOC(=O)c1oc2c(c1C)C(=O)C[C@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040862134 563150247 /nfs/dbraw/zinc/15/02/47/563150247.db2.gz NSGGYUGNVVGXHF-HNNXBMFYSA-N 1 0 454.498 4.670 1 0 JJAFRO CCC[NH2+]CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040898755 563154368 /nfs/dbraw/zinc/15/43/68/563154368.db2.gz QDSGWTHAIXUZQT-UHFFFAOYSA-N 1 0 475.464 4.634 1 0 JJAFRO CCn1c2c(cccc2C)c2c1[C@@H]1Oc3c4c(ccc3OC)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000040918610 563156412 /nfs/dbraw/zinc/15/64/12/563156412.db2.gz RKOLBCBUMFTVRH-UJLGHMMASA-N 1 0 470.613 4.677 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3cccc(F)c31)C1CCC1)CO2 ZINC000040939239 563158687 /nfs/dbraw/zinc/15/86/87/563158687.db2.gz PYLFJHQGWYOKKB-IBGZPJMESA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3cccc(F)c31)C1CCC1)CO2 ZINC000040939237 563158693 /nfs/dbraw/zinc/15/86/93/563158693.db2.gz PYLFJHQGWYOKKB-LJQANCHMSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO O=C(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1)c1ccc(C(F)(F)F)cc1 ZINC000040953935 563160348 /nfs/dbraw/zinc/16/03/48/563160348.db2.gz YQWQPCDILQYXLD-UHFFFAOYSA-N 1 0 453.508 4.708 1 0 JJAFRO C[NH+](C)CCn1c2ccc(O)cc2c2c1cc(-c1c(Cl)cccc1Cl)c1c2C(=O)NC1=O ZINC000042888154 563163371 /nfs/dbraw/zinc/16/33/71/563163371.db2.gz KELNBNJQBQGRDM-UHFFFAOYSA-N 1 0 468.340 4.919 1 0 JJAFRO C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(cc[nH+]c3N)c2)c2ccc1cc2 ZINC000043169721 563168010 /nfs/dbraw/zinc/16/80/10/563168010.db2.gz XQDFKGVDOCCXNS-SSOJOUAXSA-N 1 0 481.556 4.952 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2ccccc2)[nH+]1 ZINC000045168037 563173445 /nfs/dbraw/zinc/17/34/45/563173445.db2.gz JIFLAMJSRJSNOK-SANMLTNESA-N 1 0 483.591 4.918 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCOc2ccccc2)[nH+]1 ZINC000045169100 563174038 /nfs/dbraw/zinc/17/40/38/563174038.db2.gz GMQIUNCUPQJSPN-DEOSSOPVSA-N 1 0 487.629 4.677 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCc2ccccc2C)[nH+]1 ZINC000045187915 563174511 /nfs/dbraw/zinc/17/45/11/563174511.db2.gz SYWMQLFOWUZOPZ-MHZLTWQESA-N 1 0 495.627 4.924 1 0 JJAFRO CCC[C@H](C)Nc1nc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)cc(C)[nH+]1 ZINC000045188029 563174687 /nfs/dbraw/zinc/17/46/87/563174687.db2.gz ORYOIZWEGXWEJL-RDPSFJRHSA-N 1 0 461.610 4.604 1 0 JJAFRO O=S(=O)(Nc1ccc(CCN2CCC([NH+]3CCCCC3)CC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000045188009 563174745 /nfs/dbraw/zinc/17/47/45/563174745.db2.gz DEVNVEIKQWBAEO-UHFFFAOYSA-N 1 0 495.611 4.999 1 0 JJAFRO COc1ccc2ncc(F)c(NC(=O)C3CCC([NH2+]Cc4cc5c(cccc5F)[nH]4)CC3)c2n1 ZINC000045188898 563175024 /nfs/dbraw/zinc/17/50/24/563175024.db2.gz WBKSTZBXVWQAHL-UHFFFAOYSA-N 1 0 465.504 4.685 1 0 JJAFRO CCOC(=O)c1ccc2[nH]c(-c3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)s3)nc2c1 ZINC000045190606 563175510 /nfs/dbraw/zinc/17/55/10/563175510.db2.gz BWFLOPMUIKJCKO-UHFFFAOYSA-N 1 0 488.613 4.863 1 0 JJAFRO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH2+]CCNC(=O)c5ccnn5C)cc4)s3)nc21 ZINC000045191124 563175823 /nfs/dbraw/zinc/17/58/23/563175823.db2.gz SYPOMDBYHRVEEL-UHFFFAOYSA-N 1 0 470.602 4.520 1 0 JJAFRO CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2cccc(C(F)(F)F)c2)cc1 ZINC000045194257 563176955 /nfs/dbraw/zinc/17/69/55/563176955.db2.gz BOHVSJKQHZFRPH-FDDCHVKYSA-N 1 0 486.600 4.767 1 0 JJAFRO CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@H](C)[NH2+]C[C@H](O)c2cccc(C(F)(F)F)c2)cc1 ZINC000045194252 563177073 /nfs/dbraw/zinc/17/70/73/563177073.db2.gz BOHVSJKQHZFRPH-MBSDFSHPSA-N 1 0 486.600 4.767 1 0 JJAFRO O=S(=O)([N-]c1ccc(CC[N@@H+]2CCCC[C@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177192 /nfs/dbraw/zinc/17/71/92/563177192.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 1 0 492.689 4.919 1 0 JJAFRO CCCCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045196432 563177973 /nfs/dbraw/zinc/17/79/73/563177973.db2.gz FTOPEIFYVHWIBB-FQEVSTJZSA-N 1 0 483.556 4.501 1 0 JJAFRO O=C(N[C@H]1CC[N@@H+](CCCOc2ccnc3cc(Cl)ccc32)C1)c1ccc(Br)cc1 ZINC000045201404 563178213 /nfs/dbraw/zinc/17/82/13/563178213.db2.gz FOUWBHMWZLDCIS-IBGZPJMESA-N 1 0 488.813 4.924 1 0 JJAFRO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 ZINC000045201708 563178358 /nfs/dbraw/zinc/17/83/58/563178358.db2.gz PPLKFSZLXIYFIY-NRFANRHFSA-N 1 0 451.368 4.592 1 0 JJAFRO COc1cc2c(c(Cl)c1OC)CC[N@H+](Cc1ccccc1)C[C@@H]2c1ccc(C(N)=O)cc1 ZINC000045201866 563178492 /nfs/dbraw/zinc/17/84/92/563178492.db2.gz JHDVCMYGSCXOEB-JOCHJYFZSA-N 1 0 450.966 4.646 1 0 JJAFRO O=C(Nc1ccc(F)c(F)c1)c1ccc(C[N@H+]2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045227263 563180013 /nfs/dbraw/zinc/18/00/13/563180013.db2.gz WHPSMPMCMXLTHF-UHFFFAOYSA-N 1 0 451.517 4.631 1 0 JJAFRO CCCCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 ZINC000045230406 563181187 /nfs/dbraw/zinc/18/11/87/563181187.db2.gz OCFKMJPRNQJUMM-HXUWFJFHSA-N 1 0 483.556 4.501 1 0 JJAFRO C[C@@](O)(c1ccc(C[NH+]2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045260378 563183201 /nfs/dbraw/zinc/18/32/01/563183201.db2.gz FZEMPTLYQJKICO-RUZDIDTESA-N 1 0 454.492 4.776 1 0 JJAFRO c1cc2cc(-c3nc4c(cnn4C4CC[NH+](Cc5ccccc5)CC4)c(N4CCOCC4)n3)ccc2[nH]1 ZINC000045287371 563184239 /nfs/dbraw/zinc/18/42/39/563184239.db2.gz OYYLCADNQLXODI-UHFFFAOYSA-N 1 0 493.615 4.648 1 0 JJAFRO c1cc2c(cccc2-c2nc3c(cnn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)[nH]1 ZINC000045302768 563186688 /nfs/dbraw/zinc/18/66/88/563186688.db2.gz UHCGAHYSUYCMSS-UHFFFAOYSA-N 1 0 493.615 4.648 1 0 JJAFRO Nc1ncc(-c2cccc(CC[NH+]3CCOCC3)c2)cc1-c1nc2cc(Br)ccc2[nH]1 ZINC000045334427 563189435 /nfs/dbraw/zinc/18/94/35/563189435.db2.gz XDXSYZMTHFHBTG-UHFFFAOYSA-N 1 0 478.394 4.511 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045335240 563189846 /nfs/dbraw/zinc/18/98/46/563189846.db2.gz KABBPVHORINYIP-SFHVURJKSA-N 1 0 459.619 4.780 1 0 JJAFRO CC[NH+](CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000045337413 563190541 /nfs/dbraw/zinc/19/05/41/563190541.db2.gz HCAOOPPQWIGYNP-UHFFFAOYSA-N 1 0 493.410 4.611 1 0 JJAFRO O=c1[nH]c2cc(F)ccc2n1C1CC[NH+](C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000045498078 563196227 /nfs/dbraw/zinc/19/62/27/563196227.db2.gz BVXXXRLWEYNAGE-UHFFFAOYSA-N 1 0 476.518 4.789 1 0 JJAFRO COc1cccc(-c2c(-c3ccncc3)nn3c2nccc3-c2ccc(N3C[C@@H]4C[C@H]3C[NH2+]4)cc2F)c1 ZINC000049033863 563198315 /nfs/dbraw/zinc/19/83/15/563198315.db2.gz TVWBHTHGDNQIBV-UNMCSNQZSA-N 1 0 492.558 4.824 1 0 JJAFRO Oc1cccc(-c2c(-c3ccncc3)nn3c2nccc3-c2ccc(N3C[C@@H]4C[C@H]3C[NH2+]4)cc2F)c1 ZINC000049068278 563200956 /nfs/dbraw/zinc/20/09/56/563200956.db2.gz BNFCWDYUUFZZDC-FPOVZHCZSA-N 1 0 478.531 4.521 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4cccc5cc(C)cnc54)CC3)CC2)c1 ZINC000049073523 563201551 /nfs/dbraw/zinc/20/15/51/563201551.db2.gz YYOFFKVGWHJPMJ-UHFFFAOYSA-N 1 0 467.617 4.891 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4c(F)ccc5cccnc54)CC3)CC2)c1 ZINC000049089054 563201754 /nfs/dbraw/zinc/20/17/54/563201754.db2.gz QZUWVQMRRZIPEG-UHFFFAOYSA-N 1 0 471.580 4.722 1 0 JJAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1 ZINC000049089491 563201975 /nfs/dbraw/zinc/20/19/75/563201975.db2.gz PULBQTCEWMDDKC-MHZLTWQESA-N 1 0 477.568 4.743 1 0 JJAFRO CCn1cc(-c2ccnc3[nH]c(C[NH2+]CCO)cc32)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 ZINC000049112078 563202349 /nfs/dbraw/zinc/20/23/49/563202349.db2.gz SKNITDPTVHFEGL-UHFFFAOYSA-N 1 0 495.587 4.839 1 0 JJAFRO CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(Nc2ccc(N3CC[NH+](C)CC3)cc2)ncn1 ZINC000052961780 563204823 /nfs/dbraw/zinc/20/48/23/563204823.db2.gz BEHOVGWUVGMGHL-UHFFFAOYSA-N 1 0 486.407 4.947 1 0 JJAFRO COc1ccc2cc3[n+](cc2c1OC(=O)/C=C/c1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000058582476 563207860 /nfs/dbraw/zinc/20/78/60/563207860.db2.gz UKFFJDSDZWEUTH-JXMROGBWSA-N 1 0 452.486 4.707 1 0 JJAFRO CC[NH+]1CCN(CC(=O)Nc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3C)cc2)CC1 ZINC000058602575 563208390 /nfs/dbraw/zinc/20/83/90/563208390.db2.gz UKLKEGQMDNBDNY-UHFFFAOYSA-N 1 0 479.628 4.997 1 0 JJAFRO CCCCCC[NH2+]COc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC ZINC000085626769 291541336 /nfs/dbraw/zinc/54/13/36/291541336.db2.gz OSOHCXIXWFSDIO-XMMPIXPASA-N 1 0 487.637 4.801 1 0 biogenic,in-vitro JJAFRO COc1cc(CCC(=O)C[C@H](O)CCc2ccc(OC[NH2+]C3CCCCC3)c(OC)c2)ccc1O ZINC000085626743 560069137 /nfs/dbraw/zinc/06/91/37/560069137.db2.gz ROGJFLMHZJWUKM-XMMPIXPASA-N 1 0 485.621 4.554 1 0 biogenic,in-vitro JJAFRO 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 560072565 /nfs/dbraw/zinc/07/25/65/560072565.db2.gz JZOBMNIMOVGNLH-QJWBYAAZSA-N 1 0 469.622 4.822 1 0 biogenic,in-vitro JJAFRO 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 560072635 /nfs/dbraw/zinc/07/26/35/560072635.db2.gz WQJCBMGLZHBHRQ-OVLWOZGGSA-N 1 0 457.611 4.798 1 0 biogenic,in-vitro JJAFRO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)O2 ZINC000001488188 562920277 /nfs/dbraw/zinc/92/02/77/562920277.db2.gz KMNLASVDSCDDGU-KBMSDVMXSA-N 1 0 496.629 4.736 1 0 JJAFRO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCC[NH+](CC)CC ZINC000001655230 562922713 /nfs/dbraw/zinc/92/27/13/562922713.db2.gz JSUPZBWMSLCKBV-UHFFFAOYSA-N 1 0 483.659 4.968 1 0 JJAFRO O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CC[NH+]1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000003989384 562931659 /nfs/dbraw/zinc/93/16/59/562931659.db2.gz QEGMGDYIJDZJCI-OAQYLSRUSA-N 1 0 488.053 4.908 1 0 in-vivo JJAFRO CC(C)Cn1cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000004788974 562933722 /nfs/dbraw/zinc/93/37/22/562933722.db2.gz CQMPSTGPESFWGN-UHFFFAOYSA-N 1 0 470.617 4.544 3 0 JJAFRO CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC[NH+](C)C)c4)nc3c2)ccn1 ZINC000006716050 562938072 /nfs/dbraw/zinc/93/80/72/562938072.db2.gz HYVFNIQDPPNFIH-UHFFFAOYSA-N 1 0 481.940 4.712 1 0 JJAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000006718486 562938249 /nfs/dbraw/zinc/93/82/49/562938249.db2.gz DQMKXCKXZQEVJU-VHLXNKDGSA-N 1 0 475.552 5.000 1 0 in-vitro JJAFRO CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CC[NH+](Cc1cccn1-c1ccccn1)CC2 ZINC000011791445 562957813 /nfs/dbraw/zinc/95/78/13/562957813.db2.gz HBUOZKVLVIEQOW-SXOMAYOGSA-N 1 0 498.652 4.967 1 0 JJAFRO Cc1ccc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C ZINC000012024335 562958596 /nfs/dbraw/zinc/95/85/96/562958596.db2.gz HNTRCYLBVFIOEX-UHFFFAOYSA-N 1 0 457.618 4.577 1 0 JJAFRO Cc1cccc2c(Nc3ccc4c(c3)OCO4)nc(CN3CCC([NH+]4CCCCC4)CC3)nc12 ZINC000012027155 562958643 /nfs/dbraw/zinc/95/86/43/562958643.db2.gz CQWWEZANFXFISA-UHFFFAOYSA-N 1 0 459.594 4.861 1 0 JJAFRO COc1ccc(-c2cc(CCCC[NH+]3CCN(c4ccccc4OC)CC3)on2)cc1OC ZINC000013441302 562963323 /nfs/dbraw/zinc/96/33/23/562963323.db2.gz GDILZWFRCXVWFM-UHFFFAOYSA-N 1 0 451.567 4.512 1 0 JJAFRO CC[NH+](CC)CCN1c2cc(Br)ccc2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471142 562965525 /nfs/dbraw/zinc/96/55/25/562965525.db2.gz FKPKICLXNOBYBR-DEOSSOPVSA-N 1 0 453.380 4.527 1 0 JJAFRO COc1cc2c(cc1OCC1CC[NH2+]CC1)ncnc2Nc1c(F)cc(Br)cc1F ZINC000013472796 562966026 /nfs/dbraw/zinc/96/60/26/562966026.db2.gz PBESGEKOQIKSKI-UHFFFAOYSA-N 1 0 479.325 4.801 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)cc3Cl)cc3c2cccc3O)c1 ZINC000013474309 562966674 /nfs/dbraw/zinc/96/66/74/562966674.db2.gz HPTKLWGAXJIUCD-UHFFFAOYSA-N 1 0 481.383 4.959 1 0 JJAFRO O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1C[NH+]1CCC(C(=O)c2ccccc2)CC1 ZINC000013475791 562967068 /nfs/dbraw/zinc/96/70/68/562967068.db2.gz RGQULMBULIGJHL-UHFFFAOYSA-N 1 0 471.557 4.832 1 0 JJAFRO O=C1COc2ccc([C@@H](C[NH+]3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 ZINC000013488450 562968357 /nfs/dbraw/zinc/96/83/57/562968357.db2.gz UNJYQCNNMVPFQL-JOCHJYFZSA-N 1 0 483.490 4.550 1 0 JJAFRO Cn1cc(C2=C(c3cn(C4CC[NH+](CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013489988 562969048 /nfs/dbraw/zinc/96/90/48/562969048.db2.gz VYXIZKJRRNWQAK-UHFFFAOYSA-N 1 0 478.596 4.747 1 0 JJAFRO O=C(NCC1CC[NH2+]CC1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1 ZINC000013527394 562971727 /nfs/dbraw/zinc/97/17/27/562971727.db2.gz SADVXXIUDIEKNM-UHFFFAOYSA-N 1 0 495.670 4.509 1 0 JJAFRO O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(c1)ncn2CC[NH+]1CCCC1 ZINC000013609993 562979218 /nfs/dbraw/zinc/97/92/18/562979218.db2.gz RHSBHEKRTFEYDD-UHFFFAOYSA-N 1 0 454.574 4.892 1 0 JJAFRO O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2nn(CC[NH+]3CCCC3)cc21 ZINC000013610020 562979222 /nfs/dbraw/zinc/97/92/22/562979222.db2.gz OBSULNHFZLLOIT-UHFFFAOYSA-N 1 0 454.574 4.892 1 0 JJAFRO O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ncn(CC[NH+]3CCCC3)c2c1 ZINC000013609988 562979233 /nfs/dbraw/zinc/97/92/33/562979233.db2.gz OIHIPFVSKDTZPW-UHFFFAOYSA-N 1 0 454.574 4.892 1 0 JJAFRO COc1cc(O)c([C@@H](CC[NH+]2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1 ZINC000013661645 562982405 /nfs/dbraw/zinc/98/24/05/562982405.db2.gz BVWSIVYSVVWEKN-SANMLTNESA-N 1 0 475.633 4.820 3 0 JJAFRO CN(CCCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc21 ZINC000013737878 562986303 /nfs/dbraw/zinc/98/63/03/562986303.db2.gz NHELSUKECDTJIG-UHFFFAOYSA-N 1 0 453.583 4.883 1 0 JJAFRO CCCN1c2ccccc2C([C@H]2CCC(C)(C)CC[NH2+]2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764006 562990409 /nfs/dbraw/zinc/99/04/09/562990409.db2.gz YCUOUSYLFOADST-RDGATRHJSA-N 1 0 475.637 4.857 1 0 JJAFRO CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(C[NH2+]C)c2c1=O ZINC000013781551 562992127 /nfs/dbraw/zinc/99/21/27/562992127.db2.gz ROZBCYWIZSLLCF-UHFFFAOYSA-N 1 0 492.597 4.692 1 0 JJAFRO 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 562992502 /nfs/dbraw/zinc/99/25/02/562992502.db2.gz IZLUVSQTZJGTNY-JDTZLHTISA-N 1 0 452.639 4.861 1 0 JJAFRO O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013782638 562992599 /nfs/dbraw/zinc/99/25/99/562992599.db2.gz UBBXGQZDMHJNSX-UHFFFAOYSA-N 1 0 495.598 4.969 1 0 JJAFRO O=C(NCCC1CC[NH+](C[C@H]2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013813622 562996073 /nfs/dbraw/zinc/99/60/73/562996073.db2.gz SAMSZIWMYYPCOJ-SANMLTNESA-N 1 0 470.613 4.877 1 0 JJAFRO CC(=O)Nc1ccc(SC[C@@H](CC(C)C)N2CC[N@H+](CCc3ccccc3)CCC2=O)cc1 ZINC000013829755 562999136 /nfs/dbraw/zinc/99/91/36/562999136.db2.gz GOQZLHYAKYXTHV-RUZDIDTESA-N 1 0 467.679 4.929 1 0 JJAFRO [NH3+]CCCCCCCCOc1ccc(C(=O)N2CCC(N3c4ccccc4CCC3=O)CC2)cc1 ZINC000013832055 562999498 /nfs/dbraw/zinc/99/94/98/562999498.db2.gz ZPWUFXOGROLYIE-UHFFFAOYSA-N 1 0 477.649 4.949 1 0 JJAFRO COC[C@@H]1CCC[N@@H+]1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863674 563003572 /nfs/dbraw/zinc/00/35/72/563003572.db2.gz RHVQWSMLJGXEQH-BFSLETRISA-N 1 0 496.409 4.741 1 0 JJAFRO C[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000014959610 563008256 /nfs/dbraw/zinc/00/82/56/563008256.db2.gz GZYLKYFEFKEDRG-UHFFFAOYSA-N 1 0 454.983 4.884 1 0 JJAFRO CCCN(c1cc(/C=C\[C@H]2C[C@@H]2C)cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)c1)S(C)(=O)=O ZINC000014961919 563008420 /nfs/dbraw/zinc/00/84/20/563008420.db2.gz ATBRTKCWBKAENR-VCZZCCNYSA-N 1 0 494.661 4.998 1 0 JJAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)c(F)c4)c3)cc12 ZINC000014961683 563008452 /nfs/dbraw/zinc/00/84/52/563008452.db2.gz MAWDKPLREVVLBP-KRWDZBQOSA-N 1 0 455.331 4.784 1 0 JJAFRO COc1ccc2c(c1)CC[C@@H](C[NH+]1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O ZINC000019365469 563014905 /nfs/dbraw/zinc/01/49/05/563014905.db2.gz FSRMMAHULNGWDT-BHBYDHKZSA-N 1 0 486.656 4.715 1 0 JJAFRO CN1CC[NH+](CCCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1 ZINC000021289503 563016584 /nfs/dbraw/zinc/01/65/84/563016584.db2.gz IARQDYQVYMTLQW-UHFFFAOYSA-N 1 0 488.463 4.737 1 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CC[N@@H+](C4CCCCC4)[C@@H](C)C3)cc2)cc1 ZINC000022924590 563017415 /nfs/dbraw/zinc/01/74/15/563017415.db2.gz RSOCHPRSLOSOOO-LEWJYISDSA-N 1 0 456.652 4.928 1 0 JJAFRO COc1ccccc1[C@H](CNC(=O)Cc1cccc(OC(C)C)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940854 563019739 /nfs/dbraw/zinc/01/97/39/563019739.db2.gz IFHAMYMAFCZVIW-NDEPHWFRSA-N 1 0 493.692 4.833 1 0 JJAFRO Oc1ccc(NC[C@H](O)CN2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941109 563019848 /nfs/dbraw/zinc/01/98/48/563019848.db2.gz LTNVVBFFQDNXMQ-NDEPHWFRSA-N 1 0 495.614 4.673 1 0 JJAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC ZINC000026008165 563021711 /nfs/dbraw/zinc/02/17/11/563021711.db2.gz NODZHIPTPOCIIN-UHFFFAOYSA-N 1 0 496.435 4.870 1 0 JJAFRO Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](C[NH2+]Cc3c[nH]c4ccccc34)O2)c(Cl)c1 ZINC000026169789 563023209 /nfs/dbraw/zinc/02/32/09/563023209.db2.gz XNSCYBXSJKRHAW-MBSDFSHPSA-N 1 0 457.361 4.729 1 0 JJAFRO C[N@H+](Cc1ccccc1)C1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026189465 563024208 /nfs/dbraw/zinc/02/42/08/563024208.db2.gz HDVJEHOQZXAKBI-UHFFFAOYSA-N 1 0 464.564 4.523 1 0 JJAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000026283790 563025522 /nfs/dbraw/zinc/02/55/22/563025522.db2.gz WNEIZOXOSDHMKM-JTSKRJEESA-N 1 0 495.542 4.581 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(C(=O)c3ccc(C)cc3)c(OC)cc2OC)C1C(=O)OC ZINC000026391756 563027262 /nfs/dbraw/zinc/02/72/62/563027262.db2.gz VFPCWDNJZUDNHS-NSEBISDSSA-N 1 0 479.529 4.664 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2ncccc2C)CC1)O3 ZINC000026400250 563027554 /nfs/dbraw/zinc/02/75/54/563027554.db2.gz GFJVFGMXSQBUES-XMMPIXPASA-N 1 0 468.601 4.999 1 0 JJAFRO Cc1cccc(CC[NH2+]Cc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)c1 ZINC000026500021 563029059 /nfs/dbraw/zinc/02/90/59/563029059.db2.gz RYMZIKAFQDOIJA-UHFFFAOYSA-N 1 0 492.505 4.911 1 0 JJAFRO COc1cc(C[C@H]2[NH2+]CCc3c4cc(C)ccc4[nH]c32)cc(I)c1OC ZINC000026666188 563033038 /nfs/dbraw/zinc/03/30/38/563033038.db2.gz CFFWLJFPRZRIAJ-GOSISDBHSA-N 1 0 462.331 4.528 1 0 JJAFRO COc1cc(C[C@@H]2[NH2+]CCc3c4cc(C)ccc4[nH]c32)cc(I)c1OC ZINC000026666183 563033056 /nfs/dbraw/zinc/03/30/56/563033056.db2.gz CFFWLJFPRZRIAJ-SFHVURJKSA-N 1 0 462.331 4.528 1 0 JJAFRO CC(C)[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000027204835 563041647 /nfs/dbraw/zinc/04/16/47/563041647.db2.gz ABFJCQMGZVMGNS-ILBGXUMGSA-N 1 0 476.617 4.724 1 0 JJAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(OC)c2C1 ZINC000027407798 563043412 /nfs/dbraw/zinc/04/34/12/563043412.db2.gz UDXURTDZTFTAEE-HXUWFJFHSA-N 1 0 458.618 4.893 1 0 JJAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000027519304 563044717 /nfs/dbraw/zinc/04/47/17/563044717.db2.gz GCGIDZQFZLNYTE-HRLKFNROSA-N 1 0 491.591 4.968 1 0 JJAFRO CC(C)C[C@@H](C[N@@H+]1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000027558885 563046648 /nfs/dbraw/zinc/04/66/48/563046648.db2.gz RBEYXXYVZSWZGN-VSPOGIRPSA-N 1 0 452.639 4.861 1 0 JJAFRO COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027735535 563050910 /nfs/dbraw/zinc/05/09/10/563050910.db2.gz CZUNSFMGZFHOTR-UXHICEINSA-N 1 0 483.417 4.675 1 0 JJAFRO O=[S@@](CC1(O)CC[NH+](CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 ZINC000027894367 563053043 /nfs/dbraw/zinc/05/30/43/563053043.db2.gz YPKSAFDKUNDMOL-JGCGQSQUSA-N 1 0 450.579 4.637 1 0 JJAFRO CC(C)C[C@H]([NH3+])C(=O)N1C[C@H](C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 ZINC000028238271 563058557 /nfs/dbraw/zinc/05/85/57/563058557.db2.gz VEUPHLKEORACBD-CVJWPJSTSA-N 1 0 480.612 4.739 1 0 JJAFRO [NH2+]=C(c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCCC1 ZINC000028238844 563058617 /nfs/dbraw/zinc/05/86/17/563058617.db2.gz SNUAYEFIXDPRIZ-UHFFFAOYSA-N 1 0 477.931 4.672 1 0 JJAFRO Cc1cc(C(=O)Nc2ccc(-n3ccnc3C[NH3+])cc2F)n(-c2cc3ccccc3cc2F)n1 ZINC000028239857 563058619 /nfs/dbraw/zinc/05/86/19/563058619.db2.gz ZJRHNZQKYOYSNO-UHFFFAOYSA-N 1 0 458.472 4.509 1 0 JJAFRO C[NH+](C)CCCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1 ZINC000028374473 563062624 /nfs/dbraw/zinc/06/26/24/563062624.db2.gz MSQFNSFSIFBMMM-UHFFFAOYSA-N 1 0 455.002 4.983 1 0 JJAFRO O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1 ZINC000028395010 563063788 /nfs/dbraw/zinc/06/37/88/563063788.db2.gz VJALEFZFWWBLKH-UHFFFAOYSA-N 1 0 454.039 4.625 1 0 JJAFRO COc1cc(OC)c(-c2cc(-c3ccncc3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1OC ZINC000028466904 563065033 /nfs/dbraw/zinc/06/50/33/563065033.db2.gz MVKSCGANVLUMPD-UHFFFAOYSA-N 1 0 497.599 4.554 1 0 JJAFRO O=C(NC[C@H]1CCC[N@@H+](C2CCN(Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476291 563065961 /nfs/dbraw/zinc/06/59/61/563065961.db2.gz OPEBJTDOBPZTON-OAQYLSRUSA-N 1 0 477.052 4.995 1 0 JJAFRO COc1ccc([C@@H](CNC(=O)Nc2ccc(C)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000028520675 563066226 /nfs/dbraw/zinc/06/62/26/563066226.db2.gz LCWVUDNFAQQNKJ-AREMUKBSSA-N 1 0 450.627 4.817 1 0 JJAFRO O=C(Nc1ccccc1NC(=O)c1ccc2c(c1)CCO2)OCC1CCN(c2cc[nH+]cc2)CC1 ZINC000028522903 563066644 /nfs/dbraw/zinc/06/66/44/563066644.db2.gz GMOMENWXBRARBU-UHFFFAOYSA-N 1 0 472.545 4.734 1 0 JJAFRO O=C(c1cscn1)n1nc(NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028529973 563068668 /nfs/dbraw/zinc/06/86/68/563068668.db2.gz BILMIPXQRPJSTI-UHFFFAOYSA-N 1 0 495.992 4.640 1 0 JJAFRO O=C(c1cccnc1)n1nc(NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028529960 563068672 /nfs/dbraw/zinc/06/86/72/563068672.db2.gz MNCBMBGKEPQQPH-UHFFFAOYSA-N 1 0 489.963 4.578 1 0 JJAFRO COc1cccc([C@@H](c2ccc3c(c2)C[NH+](CC(=O)[O-])C3)N2C[C@@H](C)[N@H+](Cc3ccccc3)C[C@@H]2C)c1 ZINC000028570615 563070766 /nfs/dbraw/zinc/07/07/66/563070766.db2.gz ZZTSAVDIYDMRAA-UDKTZTBJSA-N 1 0 499.655 4.780 1 0 JJAFRO CCc1[nH+]c(N)nc(NCc2ccccc2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572562 563071302 /nfs/dbraw/zinc/07/13/02/563071302.db2.gz KMLUWVPGJPHDFB-UHFFFAOYSA-N 1 0 487.629 4.916 1 0 JJAFRO O=C(CC1CCCCC1)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714027 563077483 /nfs/dbraw/zinc/07/74/83/563077483.db2.gz IZBOEFAEQAJVHA-UHFFFAOYSA-N 1 0 486.104 4.785 1 0 JJAFRO CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817812 563079887 /nfs/dbraw/zinc/07/98/87/563079887.db2.gz SBPSJQLYVXFZFV-AREMUKBSSA-N 1 0 477.649 4.987 1 0 JJAFRO CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817813 563079921 /nfs/dbraw/zinc/07/99/21/563079921.db2.gz SBPSJQLYVXFZFV-SANMLTNESA-N 1 0 477.649 4.987 1 0 JJAFRO CCCC[NH2+][C@@H](C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C ZINC000028827382 563083090 /nfs/dbraw/zinc/08/30/90/563083090.db2.gz SSZBTLPIKPHKPX-LIRRHRJNSA-N 1 0 466.598 4.647 1 0 JJAFRO C[NH+](C)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028903101 563086400 /nfs/dbraw/zinc/08/64/00/563086400.db2.gz NLZSXRKDMHPVOQ-UHFFFAOYSA-N 1 0 498.610 4.536 1 0 JJAFRO Cc1ccc(C[NH+]2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1 ZINC000028960624 563088828 /nfs/dbraw/zinc/08/88/28/563088828.db2.gz RTMQHKNUQOBLFZ-UHFFFAOYSA-N 1 0 454.574 4.928 1 0 JJAFRO O=S(=O)(c1ccccc1Cl)N1CCC([N@@H+]2CCC[C@@](O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125973 563095025 /nfs/dbraw/zinc/09/50/25/563095025.db2.gz LSJKGCBBXDLQIF-QHCPKHFHSA-N 1 0 483.461 4.520 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@H+]2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C ZINC000029126995 563095378 /nfs/dbraw/zinc/09/53/78/563095378.db2.gz KGDPFNITOFAOLP-UHFFFAOYSA-N 1 0 488.564 4.614 1 0 JJAFRO Cc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3 ZINC000029127299 563095615 /nfs/dbraw/zinc/09/56/15/563095615.db2.gz ZTSFFHIKWHSHGP-UHFFFAOYSA-N 1 0 469.561 4.793 1 0 JJAFRO COC(=O)Nc1ccc2c(c1)C[C@@H](C[N@@H+]1CC[C@@H](n3c(C)nc4cc(C)ccc43)[C@H](OC)C1)C2 ZINC000029129048 563096593 /nfs/dbraw/zinc/09/65/93/563096593.db2.gz KBHALIJUSMYPCR-AFWDCEBSSA-N 1 0 462.594 4.508 1 0 JJAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCCn3ccnc3)cc2)cc1 ZINC000029131491 563097143 /nfs/dbraw/zinc/09/71/43/563097143.db2.gz VIVBQTNJOSDWAQ-YIXXDRMTSA-N 1 0 477.630 4.553 1 0 JJAFRO COc1ccccc1Oc1ccccc1C[NH+]1CCC2(CCN(C(=O)c3cc(N)ccn3)CC2)CC1 ZINC000029133888 563097616 /nfs/dbraw/zinc/09/76/16/563097616.db2.gz YZCHAXFFYLAWEQ-UHFFFAOYSA-N 1 0 486.616 4.983 1 0 JJAFRO Cc1cccc(CNc2ccc3nc(NC4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134338 563097818 /nfs/dbraw/zinc/09/78/18/563097818.db2.gz UTBAAGPSJNHSTA-UHFFFAOYSA-N 1 0 470.621 4.920 1 0 JJAFRO Cc1ccc(O)c(Cn2c3cc(CNc4ccccc4)ccc3nc2NC2CC[NH+](C)CC2)n1 ZINC000029134399 563097931 /nfs/dbraw/zinc/09/79/31/563097931.db2.gz GHRWSJSUKAHIMH-UHFFFAOYSA-N 1 0 456.594 4.612 1 0 JJAFRO 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 563103262 /nfs/dbraw/zinc/10/32/62/563103262.db2.gz SKGRTEMWUXRRIA-MXFKJGIDSA-N 1 0 473.698 4.644 1 0 JJAFRO C[N@H+](C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1 ZINC000029415981 563103675 /nfs/dbraw/zinc/10/36/75/563103675.db2.gz HFERJRPYKOQMRN-JOCHJYFZSA-N 1 0 475.637 4.821 1 0 JJAFRO C[N@H+](C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1 ZINC000029415978 563103687 /nfs/dbraw/zinc/10/36/87/563103687.db2.gz HFERJRPYKOQMRN-QFIPXVFZSA-N 1 0 475.637 4.821 1 0 JJAFRO COC(=O)Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(N)=[NH2+])cc3c2Cc2ccccc2)c1 ZINC000029482691 563105433 /nfs/dbraw/zinc/10/54/33/563105433.db2.gz ALMDEWURCSIRPS-UHFFFAOYSA-N 1 0 492.373 4.893 1 0 JJAFRO Cc1ccccc1-c1ccc(CN2c3ccccc3CC[C@@H](NC(=O)CC(C)(C)[NH3+])C2=O)cc1 ZINC000029485257 563105606 /nfs/dbraw/zinc/10/56/06/563105606.db2.gz GGCBNNZESXMNSD-RUZDIDTESA-N 1 0 455.602 4.754 1 0 JJAFRO Cc1cccc(C)c1N1CCN(c2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(C)c2F)CC1 ZINC000029549476 563106191 /nfs/dbraw/zinc/10/61/91/563106191.db2.gz NEIZOKBCYFXBKJ-UHFFFAOYSA-N 1 0 451.521 4.688 1 0 JJAFRO COc1ccc(CC[NH+]2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029564387 563107219 /nfs/dbraw/zinc/10/72/19/563107219.db2.gz KDJALIPLYADSQX-UHFFFAOYSA-N 1 0 459.569 4.746 1 0 JJAFRO CCOc1cc(Cl)c(-c2c(C)nn3c2nc(C)cc3NCC[NH2+]C2CCOCC2)c(Cl)c1 ZINC000034000569 563111595 /nfs/dbraw/zinc/11/15/95/563111595.db2.gz KXVKWNPVAHBIOP-UHFFFAOYSA-N 1 0 478.424 4.899 1 0 JJAFRO Cc1cc2c(ccnc2N2CC[NH+](CCCCN3C(=O)SC4(CCCC4)C3=O)CC2)s1 ZINC000034186865 563112423 /nfs/dbraw/zinc/11/24/23/563112423.db2.gz FGRXOPGLGIJRPW-UHFFFAOYSA-N 1 0 458.653 4.515 1 0 JJAFRO CC(C)C[C@@H]1NC(=O)C2(CC[NH+](Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O ZINC000034252194 563112832 /nfs/dbraw/zinc/11/28/32/563112832.db2.gz DFTIVEDQZSJGFD-SANMLTNESA-N 1 0 477.649 4.843 1 0 JJAFRO COCCCOc1cc(C(=O)N(C[C@H]2C[NH2+]C[C@@H]2Cc2ccccc2)c2ccccc2)ccc1OC ZINC000034608147 563114048 /nfs/dbraw/zinc/11/40/48/563114048.db2.gz IPJRQAZTQSVCEJ-IZZNHLLZSA-N 1 0 488.628 4.836 1 0 JJAFRO Cc1ccc(-c2nn(CCCC[NH+]3CCN(c4ccccc4)CC3)c(=O)c3ccccc32)cc1 ZINC000034801008 563115462 /nfs/dbraw/zinc/11/54/62/563115462.db2.gz UNXKWKNLFXIRMK-UHFFFAOYSA-N 1 0 452.602 4.974 1 0 JJAFRO Cc1cc(C)c2c(-c3ccccc3)nn(CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c(=O)c2n1 ZINC000035080200 563119036 /nfs/dbraw/zinc/11/90/36/563119036.db2.gz POKBGRITKPDMIG-UHFFFAOYSA-N 1 0 488.035 4.941 1 0 JJAFRO O=C(COc1cccc(Cl)c1)NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1 ZINC000035802620 563120346 /nfs/dbraw/zinc/12/03/46/563120346.db2.gz ADXBHAQACCRLQO-UHFFFAOYSA-N 1 0 492.929 4.704 1 0 JJAFRO C=C1[NH2+]C2=C(C(O)=C(C(=O)OC)[C@H](C)C2)[C@H](c2ccc(N(C)C)cc2)C1C(=O)OC1CCCC1 ZINC000036383634 563128356 /nfs/dbraw/zinc/12/83/56/563128356.db2.gz UGBQIZTYNRDNEE-RKIOOEGSSA-N 1 0 466.578 4.692 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C ZINC000036435761 563130175 /nfs/dbraw/zinc/13/01/75/563130175.db2.gz ZKRWPAYTJMRKLJ-BTYIYWSLSA-N 1 0 481.519 4.692 1 0 JJAFRO C[NH+](C)C[C@H]1CNc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 ZINC000038149723 563132184 /nfs/dbraw/zinc/13/21/84/563132184.db2.gz KSKTVNDBBQXHSL-QGZVFWFLSA-N 1 0 452.967 4.502 1 0 JJAFRO CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCCC2)c1 ZINC000038455542 563134556 /nfs/dbraw/zinc/13/45/56/563134556.db2.gz MDANLHUHMPVKTB-WUFINQPMSA-N 1 0 493.692 4.573 1 0 JJAFRO Cc1cc(C)c2c(c1)N(CCC[NH+]1CCN(c3ccccc3)CC1)C(=O)c1cc(Cl)nnc1O2 ZINC000038943077 563135919 /nfs/dbraw/zinc/13/59/19/563135919.db2.gz XRZIVBKESMOPEZ-UHFFFAOYSA-N 1 0 477.996 4.712 1 0 JJAFRO CNC(=O)c1cc(Oc2ccc3c(c2)[nH+]c(Nc2cccc(Br)c2)n3C)ccn1 ZINC000040394282 563138616 /nfs/dbraw/zinc/13/86/16/563138616.db2.gz QAJOXJZSGDUPMT-UHFFFAOYSA-N 1 0 452.312 4.626 1 0 JJAFRO Cc1cc(NC(=O)c2ccc3c(c2)CC[NH2+]CC3)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040430823 563143651 /nfs/dbraw/zinc/14/36/51/563143651.db2.gz JTZQOHFXMQCPIU-UHFFFAOYSA-N 1 0 467.013 4.869 1 0 JJAFRO COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC([C@@](O)(c2ccc(F)cc2)c2ccccn2)CC1 ZINC000040505526 563144911 /nfs/dbraw/zinc/14/49/11/563144911.db2.gz PRACCFGFOKCDIC-LJAQVGFWSA-N 1 0 492.591 4.849 1 0 JJAFRO COc1cc(-n2cnc3cc(-c4ccsc4)sc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040567060 563145932 /nfs/dbraw/zinc/14/59/32/563145932.db2.gz PBQYTMOWGHUEFV-UHFFFAOYSA-N 1 0 453.589 4.659 1 0 JJAFRO 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 563146385 /nfs/dbraw/zinc/14/63/85/563146385.db2.gz GUZKLWUGCGHFHH-SVFBPWRDSA-N 1 0 474.445 4.973 1 0 JJAFRO COc1cc(-n2cnc3ccc(Oc4ccccc4)cc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040575944 563146454 /nfs/dbraw/zinc/14/64/54/563146454.db2.gz NBBIVHBNKNYIDY-UHFFFAOYSA-N 1 0 457.530 4.661 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3cc(Br)ccc3o2)CC1 ZINC000040584403 563146682 /nfs/dbraw/zinc/14/66/82/563146682.db2.gz ABNWTYHEAATIEC-UHFFFAOYSA-N 1 0 486.410 4.536 1 0 JJAFRO FC(F)(F)c1nc2c(cccc2OCC[NH+]2CCN(c3cccc4[nH]c(C(F)(F)F)nc43)CC2)[nH]1 ZINC000040894319 563153639 /nfs/dbraw/zinc/15/36/39/563153639.db2.gz RAWNXBFPDHQTHO-UHFFFAOYSA-N 1 0 498.431 4.678 1 0 JJAFRO COc1cc2[nH+]ccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)N1CCOCC1 ZINC000040913472 563154925 /nfs/dbraw/zinc/15/49/25/563154925.db2.gz SBGGEGBXNPOMAC-WUTVXBCWSA-N 1 0 484.959 4.995 1 0 JJAFRO COCCCN(Cc1ccccc1-c1ccc(CN2CC[NH2+]CC2)cc1)C(=O)NC1CCCCC1 ZINC000040914580 563155286 /nfs/dbraw/zinc/15/52/86/563155286.db2.gz ZOEORMSLKMPZEB-UHFFFAOYSA-N 1 0 478.681 4.640 1 0 JJAFRO CCCC[N@H+](Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916147 563155642 /nfs/dbraw/zinc/15/56/42/563155642.db2.gz PODSFDFGSIIPFC-QFIPXVFZSA-N 1 0 479.369 4.509 1 0 JJAFRO COc1ccc(-c2ccc3c(c2)[nH]nc3-c2nc3c(cccc3N3CC[NH+](C)CC3)[nH]2)c(OC)c1 ZINC000040916868 563155752 /nfs/dbraw/zinc/15/57/52/563155752.db2.gz YWCPAMUOHSOOGH-UHFFFAOYSA-N 1 0 468.561 4.542 1 0 JJAFRO CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCC[NH+](C)C ZINC000040919079 563156533 /nfs/dbraw/zinc/15/65/33/563156533.db2.gz HXFQPJSSCJUGEN-UHFFFAOYSA-N 1 0 462.381 4.756 1 0 JJAFRO CC1=C(C(=O)N2CC[NH+](C3CCCCC3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000040936018 563157819 /nfs/dbraw/zinc/15/78/19/563157819.db2.gz JCUSUXYWDATHEO-HSZRJFAPSA-N 1 0 474.436 4.956 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2 ZINC000040937025 563158149 /nfs/dbraw/zinc/15/81/49/563158149.db2.gz GGBVFZYNEIARBB-HXUWFJFHSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO CC[NH2+]C1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n2)CC1 ZINC000040955021 563160610 /nfs/dbraw/zinc/16/06/10/563160610.db2.gz USZBOFHHUIVKCR-UHFFFAOYSA-N 1 0 470.404 4.551 1 0 JJAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000042890578 563163590 /nfs/dbraw/zinc/16/35/90/563163590.db2.gz YBDCCURZNSZBBO-UHFFFAOYSA-N 1 0 453.631 4.846 1 0 JJAFRO O=C(NCCc1ccc(OCC[NH+]2CCCC2)c(Br)c1)c1cccc(Cl)c1 ZINC000042923235 563163774 /nfs/dbraw/zinc/16/37/74/563163774.db2.gz MIMKNLQHPAODPM-UHFFFAOYSA-N 1 0 451.792 4.550 1 0 JJAFRO CN(CC1(O)CCCCC1)C(=O)NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043015548 563164515 /nfs/dbraw/zinc/16/45/15/563164515.db2.gz RQQIFDGCFKRDKP-UHFFFAOYSA-N 1 0 492.586 4.797 1 0 JJAFRO C[C@@H](NC(=O)CC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1 ZINC000043021919 563165066 /nfs/dbraw/zinc/16/50/66/563165066.db2.gz VNTWDOQRHBRZPF-GOSISDBHSA-N 1 0 486.538 4.664 1 0 JJAFRO O=C(NCC1(O)CCCCC1)C1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043023524 563165224 /nfs/dbraw/zinc/16/52/24/563165224.db2.gz DXDXQXHFSCYCGC-UHFFFAOYSA-N 1 0 463.544 4.520 1 0 JJAFRO CN1CC[NH+](C2CC(c3c(-c4ncn5ccnc(N)c45)ccc4ccc(-c5ccccc5)nc43)C2)CC1 ZINC000043025432 563165475 /nfs/dbraw/zinc/16/54/75/563165475.db2.gz LHXVJSAPHKTYCV-UHFFFAOYSA-N 1 0 489.627 4.687 1 0 JJAFRO O=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043122228 563167636 /nfs/dbraw/zinc/16/76/36/563167636.db2.gz GSABPLXEDGVPNJ-IJMNMRELSA-N 1 0 485.603 4.778 1 0 JJAFRO CCCCC[NH+]1CCC(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)CC1 ZINC000045167448 563173171 /nfs/dbraw/zinc/17/31/71/563173171.db2.gz FQWBUEBSTGPFOF-UHFFFAOYSA-N 1 0 464.031 4.525 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccc2)[nH+]1 ZINC000045167961 563173441 /nfs/dbraw/zinc/17/34/41/563173441.db2.gz HGWUPFIURIZHGE-DEOSSOPVSA-N 1 0 471.630 4.841 1 0 JJAFRO CCCCCCNC(=O)[C@H]1Cc2c3ccccc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045168701 563173770 /nfs/dbraw/zinc/17/37/70/563173770.db2.gz DFUKALGWOAFNKR-HHHXNRCGSA-N 1 0 472.677 4.913 1 0 JJAFRO Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045168956 563174025 /nfs/dbraw/zinc/17/40/25/563174025.db2.gz GHWDCJYMFVEIGE-UHFFFAOYSA-N 1 0 476.086 4.942 1 0 JJAFRO Cc1cccc(C(=O)NCCC[NH+]2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000045188285 563174655 /nfs/dbraw/zinc/17/46/55/563174655.db2.gz CPSGDTSEGGZTHE-VQHVLOKHSA-N 1 0 474.432 4.716 1 0 JJAFRO C[NH+](C)CCOc1ccc(-c2cc(-c3ccc(Cl)c(O)c3)c(-c3ccnc(N)n3)o2)cc1 ZINC000045190112 563175396 /nfs/dbraw/zinc/17/53/96/563175396.db2.gz DBWCXLNNIVSHLQ-UHFFFAOYSA-N 1 0 450.926 4.952 1 0 JJAFRO CC(C)c1ccc(NC(=O)Nc2ccc(Cn3ncc(N4CCC[NH2+]CC4)c(Cl)c3=O)cc2)cc1 ZINC000045192296 563176268 /nfs/dbraw/zinc/17/62/68/563176268.db2.gz MKKMLRMRXHRKEC-UHFFFAOYSA-N 1 0 495.027 4.512 1 0 JJAFRO O=S(=O)(Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000045192530 563176401 /nfs/dbraw/zinc/17/64/01/563176401.db2.gz MAEKIYLJGUOMOJ-UHFFFAOYSA-N 1 0 495.611 4.999 1 0 JJAFRO Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)[nH+]1 ZINC000045193507 563176639 /nfs/dbraw/zinc/17/66/39/563176639.db2.gz SFSDBARJKKNFOJ-QFIPXVFZSA-N 1 0 451.640 4.687 1 0 JJAFRO 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 563176792 /nfs/dbraw/zinc/17/67/92/563176792.db2.gz PCBUCYJGAZFAEG-QPEXZQMSSA-N 1 0 479.452 4.549 1 0 JJAFRO O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3cc[nH+]cc3)CC2)c(Cl)c1 ZINC000045194220 563177082 /nfs/dbraw/zinc/17/70/82/563177082.db2.gz JGDODDMNEDXBOK-UHFFFAOYSA-N 1 0 490.822 4.736 1 0 JJAFRO Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCC[NH+](C)C)c(C(F)(F)F)c1)CC2 ZINC000045194684 563177187 /nfs/dbraw/zinc/17/71/87/563177187.db2.gz JQUVFRIGFRAJED-UHFFFAOYSA-N 1 0 476.421 4.963 1 0 JJAFRO Cc1c2ccc(N(C)c3ccnc(Nc4ccc5c(c4)[nH+]c(NC(C)C)n5C)n3)cc2nn1C ZINC000045195543 563177597 /nfs/dbraw/zinc/17/75/97/563177597.db2.gz VMJUMDHYUZCKRK-UHFFFAOYSA-N 1 0 455.570 4.890 1 0 JJAFRO COc1ccc2nccc(CCC3(O)CCC([NH2+]Cc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1 ZINC000045196221 563177821 /nfs/dbraw/zinc/17/78/21/563177821.db2.gz NTTGAPIFMILJGG-UHFFFAOYSA-N 1 0 495.620 4.823 1 0 JJAFRO CCCCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045196435 563177955 /nfs/dbraw/zinc/17/79/55/563177955.db2.gz FTOPEIFYVHWIBB-HXUWFJFHSA-N 1 0 483.556 4.501 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045202123 563178610 /nfs/dbraw/zinc/17/86/10/563178610.db2.gz VOROZEOBSSXAAM-DEOSSOPVSA-N 1 0 489.620 4.980 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 ZINC000045228900 563180571 /nfs/dbraw/zinc/18/05/71/563180571.db2.gz SOTLNERHSXRFBK-NRFANRHFSA-N 1 0 497.583 4.891 1 0 JJAFRO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(NC(=O)NC2CCCC2)CC1 ZINC000045229570 563180770 /nfs/dbraw/zinc/18/07/70/563180770.db2.gz ZJUOUYLBADLLMG-PKNBQFBNSA-N 1 0 495.495 4.999 1 0 JJAFRO O=C(NC[C@H]1CC[N@H+](Cc2ccc3c(c2)OCCO3)C1)c1cc(-c2ccccc2F)cs1 ZINC000045230011 563181051 /nfs/dbraw/zinc/18/10/51/563181051.db2.gz BLLHGQPNFXMNBM-GOSISDBHSA-N 1 0 452.551 4.577 1 0 JJAFRO [NH2+]=C1N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12 ZINC000045253721 563182209 /nfs/dbraw/zinc/18/22/09/563182209.db2.gz AMHTVOUZASNVCQ-DEOSSOPVSA-N 1 0 483.469 4.853 1 0 JJAFRO COC1CC[NH+](CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1 ZINC000045254338 563182338 /nfs/dbraw/zinc/18/23/38/563182338.db2.gz DLFMEARHZICCJI-UHFFFAOYSA-N 1 0 484.000 4.874 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 ZINC000045302004 563186015 /nfs/dbraw/zinc/18/60/15/563186015.db2.gz XLBVXUNGTCLZSI-SFHVURJKSA-N 1 0 459.619 4.780 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 ZINC000045302621 563186518 /nfs/dbraw/zinc/18/65/18/563186518.db2.gz UPQMAQACGREOSR-HXUWFJFHSA-N 1 0 453.590 4.719 1 0 JJAFRO CCC[N@H+](CCOC)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1 ZINC000045315631 563187323 /nfs/dbraw/zinc/18/73/23/563187323.db2.gz ZEZPCEMQMYMPCL-UHFFFAOYSA-N 1 0 452.570 4.668 1 0 JJAFRO O=C(Cc1cccc2ccccc21)N1CCc2cc3nccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045322025 563188393 /nfs/dbraw/zinc/18/83/93/563188393.db2.gz FBJWTGVIDGNVJI-DEOSSOPVSA-N 1 0 462.597 4.804 1 0 JJAFRO C[NH+]1CCC(OC(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1 ZINC000045323426 563188858 /nfs/dbraw/zinc/18/88/58/563188858.db2.gz NADKBRVBPCSURN-UHFFFAOYSA-N 1 0 474.582 4.796 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045335242 563189853 /nfs/dbraw/zinc/18/98/53/563189853.db2.gz KABBPVHORINYIP-GOSISDBHSA-N 1 0 459.619 4.780 1 0 JJAFRO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(C[NH+](C)C)cc3)c2)cc1C(F)(F)F ZINC000045337323 563190544 /nfs/dbraw/zinc/19/05/44/563190544.db2.gz JHAMKJGGGMLIGX-UHFFFAOYSA-N 1 0 485.506 4.958 1 0 JJAFRO CN(C)C(=O)c1ccc(NC(=O)[C@@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)cc1 ZINC000045370402 563193687 /nfs/dbraw/zinc/19/36/87/563193687.db2.gz SVDSEBLMCDOJKU-QHCPKHFHSA-N 1 0 472.570 4.646 1 0 JJAFRO COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000045374090 563194008 /nfs/dbraw/zinc/19/40/08/563194008.db2.gz GGIRCXOFADOIHD-UHFFFAOYSA-N 1 0 456.518 4.936 1 0 in-vivo JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3C)C2)n1C ZINC000049031857 563197958 /nfs/dbraw/zinc/19/79/58/563197958.db2.gz KFCVKULFYARZLT-JTSKRJEESA-N 1 0 477.556 4.861 1 0 JJAFRO CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CC[NH+](C)CC5)cc4)cnn3c2N)cc1 ZINC000049036265 563198930 /nfs/dbraw/zinc/19/89/30/563198930.db2.gz DAZCBQNFGSWSQG-UHFFFAOYSA-N 1 0 499.619 4.602 1 0 JJAFRO COc1cccc(-c2c(-c3ccncc3)nn3c2nccc3-c2ccc(N3C[C@@H]4C[C@H]3C[NH2+]4)cc2)c1 ZINC000049110060 563202194 /nfs/dbraw/zinc/20/21/94/563202194.db2.gz VJWBZZIGIQBWNR-UPVQGACJSA-N 1 0 474.568 4.684 1 0 JJAFRO COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2 ZINC000049803165 563204119 /nfs/dbraw/zinc/20/41/19/563204119.db2.gz NKNUDDNLOUKOKU-UHFFFAOYSA-O 1 0 483.544 4.804 1 0 JJAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)[C@@H](Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 ZINC000049918350 563204697 /nfs/dbraw/zinc/20/46/97/563204697.db2.gz MJFRZJXTJYZAKJ-FQEVSTJZSA-N 1 0 471.939 4.763 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccccc3C(F)(F)F)C2)n1C ZINC000058512492 563206815 /nfs/dbraw/zinc/20/68/15/563206815.db2.gz KYPWROFHQUYOCS-QVKFZJNVSA-N 1 0 463.529 4.553 1 0 JJAFRO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)C3CCCCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058538128 563207005 /nfs/dbraw/zinc/20/70/05/563207005.db2.gz KRGFMJLAANLGLZ-GSLIJJQTSA-N 1 0 469.645 4.534 1 0 JJAFRO CC(=O)Nc1cccc(C2CC[NH+](CCNC(=O)c3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1 ZINC000058590597 563208062 /nfs/dbraw/zinc/20/80/62/563208062.db2.gz SDERZCOZZNDDDM-UHFFFAOYSA-N 1 0 499.590 4.732 1 0 JJAFRO O=C(NC[C@@H]1CC[NH2+]C1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058591447 563208127 /nfs/dbraw/zinc/20/81/27/563208127.db2.gz XAKZMKSADSFGLY-QGZVFWFLSA-N 1 0 495.414 4.655 1 0 JJAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)c1 ZINC000061903171 563210035 /nfs/dbraw/zinc/21/00/35/563210035.db2.gz REBZSJPMXZGZLR-UHFFFAOYSA-N 1 0 495.505 4.547 3 0 JJAFRO Cc1cccnc1[C@H](NC(=O)C1CC[NH+](CCOc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000061907481 563210635 /nfs/dbraw/zinc/21/06/35/563210635.db2.gz GDJOHCJMNGXEIL-AREMUKBSSA-N 1 0 465.544 4.665 3 0 JJAFRO CC(=O)O[C@H]1C[C@H](C)C[NH2+][C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000118936870 571845125 /nfs/dbraw/zinc/84/51/25/571845125.db2.gz HQJSCXYJQVACQR-MLMXMGSNSA-N 1 0 473.698 4.908 1 0 endogenous,in-man JJAFRO 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 560056022 /nfs/dbraw/zinc/05/60/22/560056022.db2.gz QRIZONDFXOOWTA-UZGZOUGJSA-N 1 0 483.741 4.771 1 0 biogenic,in-vitro JJAFRO CC(C)C[C@H]1CCC[C@H]([C@H](c2ccc(C=O)cc2)[C@H]2C[C@@H]([C@@H]3CC[C@@H]4[C@@H](CC[C@@H]4O)[NH2+]3)[C@@]3(O)CN23)C1 ZINC000085547717 560072283 /nfs/dbraw/zinc/07/22/83/560072283.db2.gz RERYVZFEFHZODT-NJUXQDKRSA-N 1 0 494.720 4.719 1 0 biogenic,in-vitro JJAFRO 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 560072582 /nfs/dbraw/zinc/07/25/82/560072582.db2.gz STZSHSLBQPZUFS-HTUUJHMNSA-N 1 0 457.611 4.800 1 0 biogenic,in-vitro JJAFRO O=Cc1coc2cc(OCCC[NH+]3CCC(c4noc5cc(F)ccc54)CC3)ccc2c1=O ZINC000002007418 562924489 /nfs/dbraw/zinc/92/44/89/562924489.db2.gz KXQSQOALQLSOII-UHFFFAOYSA-N 1 0 450.466 4.534 1 0 JJAFRO Cc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(I)c(C)[nH+]1 ZINC000003779123 562927827 /nfs/dbraw/zinc/92/78/27/562927827.db2.gz NQRKLZGSNWJJPC-UHFFFAOYSA-N 1 0 482.329 4.762 1 0 JJAFRO COc1cc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O)ccc1OCC[NH+]1CCCC1 ZINC000003815928 562928861 /nfs/dbraw/zinc/92/88/61/562928861.db2.gz ZDGYXCYBIRHUNK-UHFFFAOYSA-N 1 0 458.514 4.763 1 0 JJAFRO Cc1nc(-c2ccccc2)c(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)[nH]c1=O ZINC000003819041 562929153 /nfs/dbraw/zinc/92/91/53/562929153.db2.gz JQURUANNPOVYFL-UHFFFAOYSA-N 1 0 491.595 4.892 1 0 JJAFRO Cc1nc(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)[nH]c1=O ZINC000003819040 562929174 /nfs/dbraw/zinc/92/91/74/562929174.db2.gz VQEYGNWUFJMZPZ-UHFFFAOYSA-N 1 0 491.595 4.892 1 0 JJAFRO CCc1cc(Br)cc2c1NCC[C@H]2[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1 ZINC000003925585 562929943 /nfs/dbraw/zinc/92/99/43/562929943.db2.gz MLMOIYINWZMPBY-LJQANCHMSA-N 1 0 455.400 4.802 1 0 JJAFRO CCOc1cc2c(cc1C(=O)NC)C(=[NH2+])N(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2 ZINC000003948051 562930567 /nfs/dbraw/zinc/93/05/67/562930567.db2.gz FGVWYFSOMRTYDO-UHFFFAOYSA-N 1 0 479.621 4.769 1 0 JJAFRO COc1ccc(N2CC=C(c3ccc(OC)c(OCC[NH+]4CCCCC4)c3)C2=O)cc1Cl ZINC000003987184 562931590 /nfs/dbraw/zinc/93/15/90/562931590.db2.gz FINDBNMUHODKEU-UHFFFAOYSA-N 1 0 456.970 4.652 1 0 JJAFRO CCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OCC[NH+]5CCCC5)ccc4[C@H]3CC[C@]2(C)C1=O ZINC000006004522 562936213 /nfs/dbraw/zinc/93/62/13/562936213.db2.gz JEACMQIPSAMFPH-BCCVMWATSA-N 1 0 452.639 4.783 1 0 JJAFRO CC[NH+](CC)CCC[C@@H](C)n1c(-c2ccccc2)nc2c1nc(C)nc2N(CCOC)CCOC ZINC000008017342 562938494 /nfs/dbraw/zinc/93/84/94/562938494.db2.gz JKIZYQLCEBIJQO-OAQYLSRUSA-N 1 0 482.673 4.584 1 0 JJAFRO CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011978237 562958119 /nfs/dbraw/zinc/95/81/19/562958119.db2.gz ROBHGJBJDSPSKB-HHHXNRCGSA-N 1 0 481.600 4.628 1 0 JJAFRO CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1cccn1-c1ccccn1)CC2 ZINC000012031518 562958801 /nfs/dbraw/zinc/95/88/01/562958801.db2.gz IMZPNACTHQKQLN-SXOMAYOGSA-N 1 0 498.652 4.967 1 0 JJAFRO CCN1CCC([NH+]2CCC(n3c(Cc4ccccc4OC)nc4cc(F)ccc43)CC2)CC1 ZINC000012151107 562959370 /nfs/dbraw/zinc/95/93/70/562959370.db2.gz JOJJDVWQYSOFJF-UHFFFAOYSA-N 1 0 450.602 4.896 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)N[C@H](c3ccccc3)c3ccncc3)cc3ccccc32)c1 ZINC000013474333 562966723 /nfs/dbraw/zinc/96/67/23/562966723.db2.gz NTDHKQLMPDAVDU-HHHXNRCGSA-N 1 0 459.553 4.888 1 0 JJAFRO CCOc1c(C[NH2+]CCCNc2cc(=O)c3ccccc3[nH]2)cc(Br)cc1OC ZINC000013487794 562967963 /nfs/dbraw/zinc/96/79/63/562967963.db2.gz JRGPQVJERFMEDZ-UHFFFAOYSA-N 1 0 460.372 4.702 1 0 JJAFRO Fc1ccc(CCN2CCN(c3ncnc4c5c[nH+]ccc5n(Cc5ccccc5)c43)CC2)cc1F ZINC000013559669 562974983 /nfs/dbraw/zinc/97/49/83/562974983.db2.gz HQAXHHVZNNOKSS-UHFFFAOYSA-N 1 0 484.554 4.671 1 0 JJAFRO COc1ccc2c(c1)[C@H](NC(=O)CCCCC[NH+]1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586521 562976622 /nfs/dbraw/zinc/97/66/22/562976622.db2.gz LNUFHAXUDNBNLD-RUZDIDTESA-N 1 0 465.638 4.580 1 0 JJAFRO COc1ccc2oc(N3CC[NH+](CCCCCC(=O)N[C@H]4CCCc5ccccc54)CC3)nc2c1 ZINC000013586542 562976714 /nfs/dbraw/zinc/97/67/14/562976714.db2.gz PDMXKEVFPXDRTD-DEOSSOPVSA-N 1 0 476.621 4.713 1 0 JJAFRO O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2c1cnn2CC[NH+]1CCCC1 ZINC000013610005 562979224 /nfs/dbraw/zinc/97/92/24/562979224.db2.gz DVKIQRGRNUKGPF-UHFFFAOYSA-N 1 0 454.574 4.892 1 0 JJAFRO COc1cc(OC)c([C@@H](CC[N@@H+]2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013661030 562982157 /nfs/dbraw/zinc/98/21/57/562982157.db2.gz VIPRTRNGEWTKTJ-MJGOQNOKSA-N 1 0 465.546 4.793 3 0 JJAFRO COc1cc(OC)c([C@H](CC[NH+]2CCCCC2)c2ccc(N(C)C)cc2)c2oc(=O)ccc12 ZINC000013661212 562982245 /nfs/dbraw/zinc/98/22/45/562982245.db2.gz PZNDZUJPIAQEEO-OAQYLSRUSA-N 1 0 450.579 4.884 3 0 JJAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc21 ZINC000013777683 562991143 /nfs/dbraw/zinc/99/11/43/562991143.db2.gz ICPWQNURJPTVSL-QOOWVRKXSA-N 1 0 491.591 4.968 1 0 JJAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 ZINC000013779041 562991343 /nfs/dbraw/zinc/99/13/43/562991343.db2.gz XKTFBARBMJMPTK-WIOPSUGQSA-N 1 0 496.438 4.760 1 0 JJAFRO O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013782635 562992609 /nfs/dbraw/zinc/99/26/09/562992609.db2.gz SXQSGPCTXZOSBC-UHFFFAOYSA-N 1 0 481.571 4.579 1 0 JJAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@H]1c1ccc(Cl)cc1 ZINC000013827437 562998650 /nfs/dbraw/zinc/99/86/50/562998650.db2.gz OSXNNMPZCYFPLQ-RPWUZVMVSA-N 1 0 455.938 4.907 1 0 JJAFRO Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCN(C(N)=[NH2+])CC3)o1)C(C)(C)CCC2(C)C ZINC000013860622 563002284 /nfs/dbraw/zinc/00/22/84/563002284.db2.gz LSBNEHCBBLNSAV-UHFFFAOYSA-N 1 0 464.654 4.863 1 0 JJAFRO COc1ccccc1N1CC[NH+](CC[C@@H](Oc2ccc3c(c2)OCO3)c2ccsc2)CC1 ZINC000013861757 563002604 /nfs/dbraw/zinc/00/26/04/563002604.db2.gz WQAAOVBGEWCQHV-JOCHJYFZSA-N 1 0 452.576 4.818 1 0 JJAFRO c1cc2c(c(Nc3ncnc4cc(OCCC[NH+]5CCCC5)cc(OC5CCOCC5)c43)c1)OCO2 ZINC000014949411 563006986 /nfs/dbraw/zinc/00/69/86/563006986.db2.gz IWGJMDXPSOGADO-UHFFFAOYSA-N 1 0 492.576 4.525 1 0 JJAFRO O[C@@H](CNc1ccccc1)CN1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022912122 563017375 /nfs/dbraw/zinc/01/73/75/563017375.db2.gz YIBOKAQCZWKXIM-NDEPHWFRSA-N 1 0 479.615 4.968 1 0 JJAFRO O=C(CCCN1CC[NH+](CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccn1 ZINC000022925759 563017614 /nfs/dbraw/zinc/01/76/14/563017614.db2.gz QICHBHLWZOHDPI-UHFFFAOYSA-N 1 0 456.634 4.645 1 0 JJAFRO COc1ccccc1[C@@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[NH2+]CC1 ZINC000022926837 563017757 /nfs/dbraw/zinc/01/77/57/563017757.db2.gz DUIQFDGXLYKCSP-LJQANCHMSA-N 1 0 462.434 4.896 1 0 JJAFRO CO[C@H](Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360840 563020263 /nfs/dbraw/zinc/02/02/63/563020263.db2.gz SPVLIWURVCWIKT-MUUNZHRXSA-N 1 0 480.599 4.946 1 0 JJAFRO Cc1c2c(c(C)c(O)c1C)[C@H](C[N@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964871 563020556 /nfs/dbraw/zinc/02/05/56/563020556.db2.gz UQTBFJKRXXWVLC-GAASDFDMSA-N 1 0 496.629 4.907 1 0 JJAFRO [NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1 ZINC000025969790 563020679 /nfs/dbraw/zinc/02/06/79/563020679.db2.gz MHIRPWIZCYBJQX-ZCYQVOJMSA-N 1 0 496.438 4.760 1 0 JJAFRO [NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 ZINC000025968190 563020697 /nfs/dbraw/zinc/02/06/97/563020697.db2.gz XKTFBARBMJMPTK-DHLKQENFSA-N 1 0 496.438 4.760 1 0 JJAFRO NC(=[NH2+])c1cccc(O[C@H](C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1 ZINC000026388201 563027093 /nfs/dbraw/zinc/02/70/93/563027093.db2.gz RHLICEBRCHVWTC-QFIPXVFZSA-N 1 0 479.462 4.934 1 0 JJAFRO O=C1NCN(c2cccc(C(F)(F)F)c2)C12CC[NH+]([C@@H]1Cc3cccc4cccc1c34)CC2 ZINC000026399161 563027466 /nfs/dbraw/zinc/02/74/66/563027466.db2.gz FHBXEVMVIDIWNV-JOCHJYFZSA-N 1 0 451.492 4.884 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CC[NH+]1CCN(c2ncccc2C)CC1)O3 ZINC000026400254 563027582 /nfs/dbraw/zinc/02/75/82/563027582.db2.gz GFJVFGMXSQBUES-DEOSSOPVSA-N 1 0 468.601 4.999 1 0 JJAFRO COc1ccc(CNc2nc(N(CC[NH+](C)C)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 ZINC000026399942 563027585 /nfs/dbraw/zinc/02/75/85/563027585.db2.gz CCLAIYQUIJJUGC-UHFFFAOYSA-N 1 0 473.625 4.596 1 0 JJAFRO COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCCC[NH+]2CCC(OC)CC2)cc(OC)c1 ZINC000026494697 563028627 /nfs/dbraw/zinc/02/86/27/563028627.db2.gz VLTDHXBWRXPAGY-UHFFFAOYSA-N 1 0 491.028 4.982 1 0 JJAFRO Cc1ccc(CC[NH2+]Cc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)cc1 ZINC000026497543 563028878 /nfs/dbraw/zinc/02/88/78/563028878.db2.gz AQHMVLCXVUMXCY-UHFFFAOYSA-N 1 0 492.505 4.911 1 0 JJAFRO C[C@H](Cc1ccccc1)[NH2+]Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499393 563028906 /nfs/dbraw/zinc/02/89/06/563028906.db2.gz BLNGFTRVGIFKIR-QGZVFWFLSA-N 1 0 492.505 4.991 1 0 JJAFRO Cc1ccc(C(=O)NCc2ccc(CNC(=O)[C@@H]3C[N@H+](C)CC[C@H]3c3ccc(Cl)cc3)cc2)cc1 ZINC000026656433 563032409 /nfs/dbraw/zinc/03/24/09/563032409.db2.gz OPEDKSHWUGANMT-RRPNLBNLSA-N 1 0 490.047 4.930 1 0 JJAFRO O=S(=O)(c1ccccc1)N1C[C@H](C[NH+]2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000026662011 563032800 /nfs/dbraw/zinc/03/28/00/563032800.db2.gz WNJMESXYCKJYEA-XTEPFMGCSA-N 1 0 460.643 4.971 1 0 JJAFRO CCc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026736176 563034416 /nfs/dbraw/zinc/03/44/16/563034416.db2.gz VRQIPPKZDSCZIS-UHFFFAOYSA-N 1 0 487.050 4.876 1 0 JJAFRO CC[NH+](CC)CCOc1ccc([C@H]2CC(=O)c3c(=O)c4cc(Cl)ccc4n(O)c3C2)cc1 ZINC000027083245 563039049 /nfs/dbraw/zinc/03/90/49/563039049.db2.gz ARCMEJCTQXMROV-QGZVFWFLSA-N 1 0 454.954 4.526 1 0 JJAFRO O=C(/C=C/c1cccnc1)NCCCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000027648507 563048433 /nfs/dbraw/zinc/04/84/33/563048433.db2.gz JJHIAKYLUPUQOV-MEQIQYKBSA-N 1 0 472.608 4.538 1 0 JJAFRO Cc1cccc([C@H](c2ccccc2)[NH+]2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 ZINC000027650106 563048521 /nfs/dbraw/zinc/04/85/21/563048521.db2.gz MCNPRCGENGYWJW-GLKAZLEZSA-N 1 0 468.645 4.707 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@H](C2=CCN(C(=O)Oc3ccccc3)C=C2)C1C(=O)OC ZINC000027728821 563050517 /nfs/dbraw/zinc/05/05/17/563050517.db2.gz SWGAEUULWMUNES-COUQNMRISA-N 1 0 466.534 4.921 1 0 JJAFRO CSc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733138 563050806 /nfs/dbraw/zinc/05/08/06/563050806.db2.gz KAGVYLRPNCLBAQ-SFTDATJTSA-N 1 0 465.040 4.735 1 0 JJAFRO CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2c1 ZINC000028086462 563055426 /nfs/dbraw/zinc/05/54/26/563055426.db2.gz SBSZVKMEHYGLPD-UHFFFAOYSA-N 1 0 450.542 4.747 1 0 JJAFRO CC(=[NH2+])NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028097011 563055894 /nfs/dbraw/zinc/05/58/94/563055894.db2.gz LNUXTUUNLGAHRU-UHFFFAOYSA-N 1 0 456.333 4.980 1 0 JJAFRO O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000028097886 563055966 /nfs/dbraw/zinc/05/59/66/563055966.db2.gz ZFXIPUDGJMMPJY-UHFFFAOYSA-N 1 0 499.398 4.850 1 0 JJAFRO COc1ccc(CNc2nc([C@H]3CC[C@@H](Cc4ccccc4N)[NH2+]3)nc3c2ncn3C(C)C)cc1 ZINC000028102751 563056131 /nfs/dbraw/zinc/05/61/31/563056131.db2.gz BGZTUULGACJXBC-NZQKXSOJSA-N 1 0 471.609 4.646 1 0 JJAFRO CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CC[NH+](CCc2ccccc2)CC1 ZINC000028105389 563056230 /nfs/dbraw/zinc/05/62/30/563056230.db2.gz WROPIPGANMAMNC-UHFFFAOYSA-N 1 0 450.623 4.952 1 0 JJAFRO COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC ZINC000028107956 563056335 /nfs/dbraw/zinc/05/63/35/563056335.db2.gz HYHBOCVMHLENOI-GHTZIAJQSA-N 1 0 493.629 4.783 1 0 JJAFRO Cc1ccc(Cl)c(O[C@H](CC(C)C)[C@@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028130986 563057296 /nfs/dbraw/zinc/05/72/96/563057296.db2.gz VYTBQMRFXSJOGU-UKILVPOCSA-N 1 0 472.029 4.783 1 0 JJAFRO Cc1ccc(Nc2ncnn3cc(NC(=O)NCCC[NH+]4CCCCC4)c(C(C)C)c23)cc1O ZINC000028133830 563057482 /nfs/dbraw/zinc/05/74/82/563057482.db2.gz IJBYRASUMDAGNR-UHFFFAOYSA-N 1 0 465.602 4.608 1 0 JJAFRO O=C(/C=C/c1ccccc1)N(c1ccc2c(c1)NC(=O)C2)C1CC[NH+](Cc2ccccc2)CC1 ZINC000028245373 563058796 /nfs/dbraw/zinc/05/87/96/563058796.db2.gz YBCHUPSXRIWFMX-SDNWHVSQSA-N 1 0 451.570 4.892 1 0 JJAFRO COC(=O)Cc1ccc(COc2ccc3cc([C@H]([C@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028335716 563059908 /nfs/dbraw/zinc/05/99/08/563059908.db2.gz GMYMOUHNOWZKMI-MMTVBGGISA-N 1 0 457.574 4.870 1 0 JJAFRO COC(=O)COc1ccc(COc2ccc3cc([C@H]([C@@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028338354 563060136 /nfs/dbraw/zinc/06/01/36/563060136.db2.gz VXPLIKXVYZZBFD-NGOKVRLYSA-N 1 0 473.573 4.707 1 0 JJAFRO O=S(=O)(c1ccc2c(c1)CC=C2)N1CCC[C@@H]1CC[NH+]1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000028458743 563064318 /nfs/dbraw/zinc/06/43/18/563064318.db2.gz MUTYKNFWWQEFOI-HSZRJFAPSA-N 1 0 487.065 4.996 1 0 JJAFRO O=C(NC[C@@H]1CCC[N@@H+](C2CCN(Cc3ccccc3Cl)CC2)C1)c1ccc2ncccc2c1 ZINC000028476288 563066005 /nfs/dbraw/zinc/06/60/05/563066005.db2.gz OPEBJTDOBPZTON-NRFANRHFSA-N 1 0 477.052 4.995 1 0 JJAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000028476789 563066094 /nfs/dbraw/zinc/06/60/94/563066094.db2.gz AVWXVFNJXMOFEK-QHCPKHFHSA-N 1 0 483.465 4.583 1 0 JJAFRO COc1ccc(NCC2CCCCC2)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028522522 563066625 /nfs/dbraw/zinc/06/66/25/563066625.db2.gz FACXCSYTDSUMIQ-UHFFFAOYSA-N 1 0 479.621 4.811 1 0 JJAFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)CNc3ccc(Cl)cc3Cl)cc12 ZINC000028569534 563070465 /nfs/dbraw/zinc/07/04/65/563070465.db2.gz ABHLVXSUCSLTLA-UHFFFAOYSA-N 1 0 460.409 4.898 1 0 JJAFRO Cc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028570890 563070858 /nfs/dbraw/zinc/07/08/58/563070858.db2.gz GUFUIBGYQAWOSU-CALCHBBNSA-N 1 0 488.510 4.646 1 0 JJAFRO CN(C#N)c1nc(Cl)c(-c2c(F)cc(OCCCC[NH+](C)C)cc2F)c(NCC(F)(F)F)n1 ZINC000028703527 563074994 /nfs/dbraw/zinc/07/49/94/563074994.db2.gz MQQNODRQFDMVEW-UHFFFAOYSA-N 1 0 492.880 4.687 1 0 JJAFRO CCCc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)[N@@H+]3C/C=C/I)cc1 ZINC000028768121 563078855 /nfs/dbraw/zinc/07/88/55/563078855.db2.gz LRZIIDDMLMCOJY-LZMGIFGNSA-N 1 0 453.364 4.697 1 0 JJAFRO OCC[NH+]1CCN(CCCOc2ccc(C3O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)cc2)CC1 ZINC000028816151 563079580 /nfs/dbraw/zinc/07/95/80/563079580.db2.gz YNRIPWIHEKLVNG-VMPREFPWSA-N 1 0 488.628 4.593 1 0 JJAFRO COc1ccc(Cn2cc(/C=C3/[C@H](O)C4CC[NH+]3CC4)c3cc(Br)ccc32)cc1 ZINC000028826460 563082509 /nfs/dbraw/zinc/08/25/09/563082509.db2.gz JNQUKMRSIQVMFE-YBFHISRDSA-N 1 0 453.380 4.888 1 0 JJAFRO COc1ccc(Cn2cc(/C=C3/[C@@H](O)C4CC[NH+]3CC4)c3cc(Br)ccc32)cc1 ZINC000028826459 563082512 /nfs/dbraw/zinc/08/25/12/563082512.db2.gz JNQUKMRSIQVMFE-PCZPJENVSA-N 1 0 453.380 4.888 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)[NH2+]CCC(C)C)s1 ZINC000028827395 563083068 /nfs/dbraw/zinc/08/30/68/563083068.db2.gz ZZJSZMTWFYMNNJ-YWZLYKJASA-N 1 0 480.625 4.893 1 0 JJAFRO CCOC(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869428 563083972 /nfs/dbraw/zinc/08/39/72/563083972.db2.gz PIFJHAXQZFBLCQ-JOCHJYFZSA-N 1 0 482.477 4.958 1 0 JJAFRO C[C@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952114 563087392 /nfs/dbraw/zinc/08/73/92/563087392.db2.gz PYYPZMAUJKZZBD-ONOMSOESSA-N 1 0 486.612 4.556 1 0 JJAFRO COc1ccc(C[NH+]2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1 ZINC000028960630 563088815 /nfs/dbraw/zinc/08/88/15/563088815.db2.gz IWWPTDKOLHLMQX-UHFFFAOYSA-N 1 0 470.573 4.628 1 0 JJAFRO Oc1ccc2c(c1)C[C@H]([N@@H+](CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2 ZINC000028964156 563089292 /nfs/dbraw/zinc/08/92/92/563089292.db2.gz KNYXBOOAPFHWMJ-AREMUKBSSA-N 1 0 461.675 4.678 1 0 JJAFRO O=C(Nc1cc(F)cc(F)c1)N1CCC([C@@H](CO)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000029043995 563092122 /nfs/dbraw/zinc/09/21/22/563092122.db2.gz DINNFEXHBMOOCR-AREMUKBSSA-N 1 0 482.575 4.931 1 0 JJAFRO O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@H](CO)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000029045304 563092355 /nfs/dbraw/zinc/09/23/55/563092355.db2.gz HJLMCUFGFTVRQK-GFPUREGVSA-N 1 0 493.598 4.938 1 0 JJAFRO Nc1cccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+]4CCCCC4)cc2)C(=O)NC3=O)c1 ZINC000029048753 563092721 /nfs/dbraw/zinc/09/27/21/563092721.db2.gz RPWXWUYNBKZAJU-ONUIUJJFSA-N 1 0 467.573 4.721 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C ZINC000029127511 563095795 /nfs/dbraw/zinc/09/57/95/563095795.db2.gz GKDLNLYIGUXYSK-UHFFFAOYSA-N 1 0 466.611 4.626 1 0 JJAFRO Cc1cccc(NCc2ccc3nc(NC4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134406 563097907 /nfs/dbraw/zinc/09/79/07/563097907.db2.gz KWZNLEPPNXWZKD-UHFFFAOYSA-N 1 0 470.621 4.920 1 0 JJAFRO Cc1cc(C)c(C[NH2+][C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000029135750 563098118 /nfs/dbraw/zinc/09/81/18/563098118.db2.gz LJMMAXXYHXNERX-GOTSBHOMSA-N 1 0 475.555 4.578 1 0 JJAFRO CC(C)NC(=O)c1ccc(CC2CC[NH+](C3CCN(C(=O)c4ccnc5ccccc54)CC3)CC2)cc1 ZINC000029481650 563105323 /nfs/dbraw/zinc/10/53/23/563105323.db2.gz HOGSOIZSXMGUFZ-UHFFFAOYSA-N 1 0 498.671 4.932 1 0 JJAFRO Fc1ccc(Cn2c3ccccc3nc2NC2CCN(CC[NH2+]Cc3ccccc3)CC2)cc1 ZINC000029559500 563106951 /nfs/dbraw/zinc/10/69/51/563106951.db2.gz LLQAFBPPLSGJNB-UHFFFAOYSA-N 1 0 457.597 4.890 1 0 JJAFRO Fc1ccc(Cn2c(NC3CC[NH+](CCCOc4ccccc4)CC3)nc3cccnc32)cc1 ZINC000029563759 563107201 /nfs/dbraw/zinc/10/72/01/563107201.db2.gz YGKJHTLPXPOLKK-UHFFFAOYSA-N 1 0 459.569 4.964 1 0 JJAFRO c1ccc(N2CC[NH+](CCCN3CCc4c5ccccc5[nH]c4[C@@H]3c3cccnc3)CC2)cc1 ZINC000031829932 563108529 /nfs/dbraw/zinc/10/85/29/563108529.db2.gz DBYIMKGTQOEJFO-LJAQVGFWSA-N 1 0 451.618 4.723 1 0 JJAFRO [NH2+]=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1 ZINC000033972976 563111533 /nfs/dbraw/zinc/11/15/33/563111533.db2.gz GFQLPFCLODCAIS-UHFFFAOYSA-N 1 0 479.993 4.614 1 0 JJAFRO 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 563114158 /nfs/dbraw/zinc/11/41/58/563114158.db2.gz GZAFXIZAXLELIO-XIFUISQJSA-N 1 0 482.690 4.696 1 0 JJAFRO CCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](C[NH3+])CC2CCCCC2)C1 ZINC000035862502 563120885 /nfs/dbraw/zinc/12/08/85/563120885.db2.gz DOQMKUCDLJZWHR-ZNZIZOMTSA-N 1 0 459.675 4.890 1 0 JJAFRO Cc1nc(N2CCC([NH+]3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000035872845 563120973 /nfs/dbraw/zinc/12/09/73/563120973.db2.gz XLARMCNJVYOFFY-UHFFFAOYSA-N 1 0 480.012 4.674 1 0 JJAFRO C[NH+](C)[C@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1 ZINC000036351576 563126974 /nfs/dbraw/zinc/12/69/74/563126974.db2.gz QYECWQPAADDKLU-FQEVSTJZSA-N 1 0 469.541 4.723 1 0 JJAFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=[NH+][C@H]1c1ccccc1 ZINC000036379143 563127452 /nfs/dbraw/zinc/12/74/52/563127452.db2.gz AKQOTACIANWRTH-SANMLTNESA-N 1 0 455.558 4.845 3 0 JJAFRO COc1ccc(-c2cn(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c([C@H](C)[NH3+])n2)cc1 ZINC000036383466 563128319 /nfs/dbraw/zinc/12/83/19/563128319.db2.gz FTBLOZSHCQOWOR-FQEVSTJZSA-N 1 0 454.574 4.865 3 0 JJAFRO CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCC[NH+](CC)CC)c(Cl)cc2Cl)s1 ZINC000037246111 563130843 /nfs/dbraw/zinc/13/08/43/563130843.db2.gz KQRDVNUCOWRFLN-UHFFFAOYSA-N 1 0 482.437 4.718 1 0 in-vitro JJAFRO C[NH+](C)C[C@@H]1CNc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 ZINC000038149722 563132156 /nfs/dbraw/zinc/13/21/56/563132156.db2.gz KSKTVNDBBQXHSL-KRWDZBQOSA-N 1 0 452.967 4.502 1 0 JJAFRO CCC[C@H](CNc1cc(=O)c2ccccc2[nH]1)C[NH2+]Cc1cccc(I)c1 ZINC000038472356 563134744 /nfs/dbraw/zinc/13/47/44/563134744.db2.gz NCHAMIJSNWAQGU-KRWDZBQOSA-N 1 0 475.374 4.751 1 0 JJAFRO CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 ZINC000039187969 563136413 /nfs/dbraw/zinc/13/64/13/563136413.db2.gz LHBBUGLYVFZUTH-GXVHRJHYSA-N 1 0 487.729 4.753 1 0 in-vitro JJAFRO COC(=O)[C@@](CCC[N@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040394447 563138813 /nfs/dbraw/zinc/13/88/13/563138813.db2.gz SGHMOVIPJAPWBW-HHHXNRCGSA-N 1 0 451.611 4.983 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3c1cccc3F)C1CCC1)CO2 ZINC000040420597 563141382 /nfs/dbraw/zinc/14/13/82/563141382.db2.gz YMDLBNGECVYLRP-SFHVURJKSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO O=C(COc1cccc(Cl)c1)N[C@@H]1CCC[N@@H+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 ZINC000040422523 563141888 /nfs/dbraw/zinc/14/18/88/563141888.db2.gz GHUKLTCOUXCITL-HXUWFJFHSA-N 1 0 492.929 4.704 1 0 JJAFRO COc1cc2nc(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)nc(-c3ccc(Cl)cc3)c2cc1OC ZINC000040430278 563143531 /nfs/dbraw/zinc/14/35/31/563143531.db2.gz LNXSUUCBIPMUEJ-GOSISDBHSA-N 1 0 497.039 4.641 1 0 JJAFRO C[C@H](NC(=O)[C@@H](NCC[NH+](C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040565405 563145555 /nfs/dbraw/zinc/14/55/55/563145555.db2.gz BWRWVPVXVMBRHF-LIRRHRJNSA-N 1 0 461.450 4.794 1 0 JJAFRO COc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040566993 563145951 /nfs/dbraw/zinc/14/59/51/563145951.db2.gz CKTNCLCDSHGEKS-UHFFFAOYSA-N 1 0 465.550 4.737 1 0 JJAFRO CCN(C(=O)Cc1ccccc1)C1CC[NH+]([C@@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000040848987 563149794 /nfs/dbraw/zinc/14/97/94/563149794.db2.gz NPIMTHZZVPIUQA-FIPFOOKPSA-N 1 0 475.677 4.978 1 0 JJAFRO C[NH2+]CCN[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C ZINC000040874803 563152044 /nfs/dbraw/zinc/15/20/44/563152044.db2.gz UPPWDLKGVZSHCS-NLFFAJNJSA-N 1 0 489.079 4.513 1 0 JJAFRO [NH3+]CC[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040894905 563153696 /nfs/dbraw/zinc/15/36/96/563153696.db2.gz LFVNJRHXJWMHHS-QGZVFWFLSA-N 1 0 455.381 4.874 1 0 JJAFRO Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040901472 563154834 /nfs/dbraw/zinc/15/48/34/563154834.db2.gz WCEOPTGJGVGALC-UHFFFAOYSA-N 1 0 460.603 4.608 1 0 JJAFRO COc1cc(Cc2c3ccc(OC)c(OC)c3c[n+]3c2-c2cc4c(cc2CC3)OCO4)cc(OC)c1 ZINC000040914011 563155144 /nfs/dbraw/zinc/15/51/44/563155144.db2.gz JOKYVNBYTHAQJU-UHFFFAOYSA-N 1 0 486.544 4.704 1 0 JJAFRO CN(C)C(=[NH2+])c1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1 ZINC000040914612 563155260 /nfs/dbraw/zinc/15/52/60/563155260.db2.gz ZKJRMAOGXOPDHH-UHFFFAOYSA-N 1 0 462.362 4.841 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3c1cccc3Cl)C1CCC1)CO2 ZINC000040938827 563158631 /nfs/dbraw/zinc/15/86/31/563158631.db2.gz FMNSGIWMBXUZFQ-KRWDZBQOSA-N 1 0 455.961 4.850 1 0 in-vitro JJAFRO C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(C[N@@H+]2CC[C@H](O)C2)cc1Cl ZINC000042989681 563163922 /nfs/dbraw/zinc/16/39/22/563163922.db2.gz KSZQDCYDVPKHGA-WBVHZDCISA-N 1 0 497.020 4.522 1 0 JJAFRO COc1ccc2c(c1)n(CC[NH+]1CCCCC1)c(C)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000043070995 563166341 /nfs/dbraw/zinc/16/63/41/563166341.db2.gz CHECFNMBDJLRIQ-UHFFFAOYSA-N 1 0 466.578 4.701 1 0 JJAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc(Oc5ccccc5)cc4)CC3)c2c1 ZINC000045167189 563172969 /nfs/dbraw/zinc/17/29/69/563172969.db2.gz IQUHQTCFDYUTTD-LJAQVGFWSA-N 1 0 497.595 4.964 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045168050 563173417 /nfs/dbraw/zinc/17/34/17/563173417.db2.gz VNBGHKVRDAKTJJ-MHZLTWQESA-N 1 0 497.618 4.961 1 0 JJAFRO CCCCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045168067 563173509 /nfs/dbraw/zinc/17/35/09/563173509.db2.gz CRSBRIPGJPFCGF-HXUWFJFHSA-N 1 0 483.556 4.501 1 0 JJAFRO O=C(Nc1ccc(I)cc1)N1CCc2sccc2[C@H]1C[NH+]1CCCCC1 ZINC000045168198 563173612 /nfs/dbraw/zinc/17/36/12/563173612.db2.gz GBTSRJHNYQGDIK-GOSISDBHSA-N 1 0 481.403 4.970 1 0 JJAFRO CN(C)c1ccc(-c2ccc(C(=O)NC3CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)s2)cc1 ZINC000045188173 563174649 /nfs/dbraw/zinc/17/46/49/563174649.db2.gz JFDLKLRHJCKDDE-UHFFFAOYSA-N 1 0 477.630 4.647 1 0 JJAFRO CCc1cc(Br)c2c(c1)[C@H]([NH2+]CCCNc1cc(=O)c3ccccc3[nH]1)CCN2 ZINC000045189842 563175275 /nfs/dbraw/zinc/17/52/75/563175275.db2.gz FZUJPLHEVPSUOP-LJQANCHMSA-N 1 0 455.400 4.802 1 0 JJAFRO COc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(C(F)(F)F)cc3)cc1)C[NH2+]CC2 ZINC000045190305 563175544 /nfs/dbraw/zinc/17/55/44/563175544.db2.gz HDTPQDFBXDILER-UHFFFAOYSA-N 1 0 477.504 4.772 1 0 JJAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(C(=O)c3nn(-c4ccccc4)nc3C)C3CC3)cc2)nc1 ZINC000045194476 563177190 /nfs/dbraw/zinc/17/71/90/563177190.db2.gz HJMBFQIMXUFYTM-UHFFFAOYSA-N 1 0 480.616 4.942 1 0 JJAFRO O=C(NCC[NH+]1CCCCC1)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)c1ccccc1 ZINC000045201150 563178056 /nfs/dbraw/zinc/17/80/56/563178056.db2.gz IWYGYFNNTDFEKX-UHFFFAOYSA-N 1 0 487.625 4.761 1 0 JJAFRO Cc1cccc2c3c([nH]c21)C1(CC[NH+](CCc2ccccc2)CC1)N[C@H](C(=O)NCc1ccccc1)C3 ZINC000045201075 563178063 /nfs/dbraw/zinc/17/80/63/563178063.db2.gz JNCRAEASMCWGBC-NDEPHWFRSA-N 1 0 492.667 4.841 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000045201437 563178189 /nfs/dbraw/zinc/17/81/89/563178189.db2.gz JGPBZSWHAAAROI-NRFANRHFSA-N 1 0 497.583 4.891 1 0 JJAFRO O=C(N[C@@H]1CC[N@@H+](CCCOc2ccnc3cc(Cl)ccc32)C1)c1ccc(Br)cc1 ZINC000045201402 563178253 /nfs/dbraw/zinc/17/82/53/563178253.db2.gz FOUWBHMWZLDCIS-LJQANCHMSA-N 1 0 488.813 4.924 1 0 JJAFRO CCOc1cccc(C(=O)Nc2cccc(C[N@@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)c1 ZINC000045201572 563178282 /nfs/dbraw/zinc/17/82/82/563178282.db2.gz OEIRTJWHSNMLMO-UHFFFAOYSA-N 1 0 459.590 4.751 1 0 JJAFRO O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@H]1C[N@H+]1CC[C@H](O)C1 ZINC000045229977 563181040 /nfs/dbraw/zinc/18/10/40/563181040.db2.gz TTZSQLGGZAEPDK-UIOOFZCWSA-N 1 0 480.612 4.958 1 0 JJAFRO O=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3nccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045231172 563181393 /nfs/dbraw/zinc/18/13/93/563181393.db2.gz UXFJNCWTMMBXIF-FQEVSTJZSA-N 1 0 481.625 4.846 1 0 JJAFRO Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCC[NH+]1CCCCC1 ZINC000045245750 563181806 /nfs/dbraw/zinc/18/18/06/563181806.db2.gz BIHQMLCNEVBIFF-UHFFFAOYSA-N 1 0 455.509 4.874 1 0 JJAFRO CC(C)(C)[C@]1(C)Cc2c(cccc2C[NH+]2CCC3(CCN(C(=O)c4ccc(N)cn4)CC3)CC2)O1 ZINC000045258504 563182951 /nfs/dbraw/zinc/18/29/51/563182951.db2.gz FURLYCMNDIFIIK-NDEPHWFRSA-N 1 0 476.665 4.922 1 0 JJAFRO COc1ccccc1CCNc1nc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)cc(C)[nH+]1 ZINC000045317778 563187634 /nfs/dbraw/zinc/18/76/34/563187634.db2.gz QZPBXGFWHYIULS-QHCPKHFHSA-N 1 0 479.600 4.730 1 0 JJAFRO O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](N1CCC([NH+]2CCCCC2)CC1)CC3 ZINC000045320163 563188018 /nfs/dbraw/zinc/18/80/18/563188018.db2.gz QACAKMZSHDZBFH-DEOSSOPVSA-N 1 0 490.717 4.898 1 0 JJAFRO Cc1ccc(NC(=O)Nc2ccc(I)c(OCC[NH+](C)C)c2)cc1Cl ZINC000045321793 563188224 /nfs/dbraw/zinc/18/82/24/563188224.db2.gz DDDLVCXINQNHMF-UHFFFAOYSA-N 1 0 473.742 4.837 1 0 JJAFRO Cc1ccc2[nH]c3c(c2c1)C[C@@H](C(=O)NCCC(C)C)NC31CC[NH+](Cc2ccccc2)CC1 ZINC000045322255 563188414 /nfs/dbraw/zinc/18/84/14/563188414.db2.gz DOCUTWXWWANCQH-SANMLTNESA-N 1 0 458.650 4.644 1 0 JJAFRO Nc1c(-c2ccc(C(=O)NCC[NH2+]Cc3ccccc3)cc2)cnn1-c1ccc(C(F)(F)F)cc1 ZINC000045323105 563188774 /nfs/dbraw/zinc/18/87/74/563188774.db2.gz QJWFAAOZRKWPJX-UHFFFAOYSA-N 1 0 479.506 4.660 1 0 JJAFRO COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)[nH+]c(NCCc3ccccc3OC)n2)cc1 ZINC000045335036 563189758 /nfs/dbraw/zinc/18/97/58/563189758.db2.gz ZEOJOGLKLMOQHX-QHCPKHFHSA-N 1 0 477.609 4.922 1 0 JJAFRO C[NH+](C)CCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000045335209 563189860 /nfs/dbraw/zinc/18/98/60/563189860.db2.gz RIUBYVIQQWWKMP-UHFFFAOYSA-N 1 0 483.403 4.607 1 0 JJAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(Nc3ccc(F)c(F)c3)c2cc1OC ZINC000045497141 563196036 /nfs/dbraw/zinc/19/60/36/563196036.db2.gz SDLZTFYVGPVSQZ-UHFFFAOYSA-N 1 0 469.536 4.733 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3C)C2)n1C ZINC000049031854 563197881 /nfs/dbraw/zinc/19/78/81/563197881.db2.gz KFCVKULFYARZLT-VGOFRKELSA-N 1 0 477.556 4.861 1 0 JJAFRO Oc1cc(-c2c(-c3ccncc3)nn3c2nccc3-c2ccc(N3C[C@@H]4C[C@H]3C[NH2+]4)cc2)ccc1F ZINC000049068280 563200938 /nfs/dbraw/zinc/20/09/38/563200938.db2.gz KRSYZLFRSXTAHG-UNMCSNQZSA-N 1 0 478.531 4.521 1 0 JJAFRO Nc1cc(Oc2ccc(Nc3nccnc3C(=O)Nc3ccc(F)cc3F)cc2F)cc[nH+]1 ZINC000049784424 563203714 /nfs/dbraw/zinc/20/37/14/563203714.db2.gz VVZYPOSFUXOOGS-UHFFFAOYSA-N 1 0 452.396 4.659 1 0 JJAFRO COc1ccc(NC(=O)CCOc2c(OC)ccc3cc4[n+](cc32)CCc2cc3c(cc2-4)OCO3)cc1 ZINC000049807420 563204180 /nfs/dbraw/zinc/20/41/80/563204180.db2.gz DGYOYLKTHWEJNH-UHFFFAOYSA-O 1 0 499.543 4.504 1 0 JJAFRO COCC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(\c2nc4ccccc4[nH]2)c2ccccc2)C(=O)N3)CC1 ZINC000051104553 563204754 /nfs/dbraw/zinc/20/47/54/563204754.db2.gz RWHCDDJSGYJEHN-BYYHNAKLSA-N 1 0 493.611 4.997 1 0 JJAFRO CC(C)(C)c1cc(C(=O)Cn2c3ccc(N)cc3[nH+]c2NCCCO)cc(C(C)(C)C)c1O ZINC000053243343 563205376 /nfs/dbraw/zinc/20/53/76/563205376.db2.gz ZJMAIGXEAQQGDU-UHFFFAOYSA-N 1 0 452.599 4.596 1 0 JJAFRO CC(C)C[C@@H](C[N@@H+]1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000058519330 563206860 /nfs/dbraw/zinc/20/68/60/563206860.db2.gz RBEYXXYVZSWZGN-NZRVCZAQSA-N 1 0 452.639 4.861 1 0 JJAFRO C[C@@H]1CCC[N@@H+]1CCOc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000058538671 563207113 /nfs/dbraw/zinc/20/71/13/563207113.db2.gz KHZONJYOJMWNJP-YRHGQSLTSA-N 1 0 495.110 4.737 1 0 JJAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+]2CC(c3ccccc3)(c3ccccc3)C[C@H]2C1 ZINC000058563772 563207382 /nfs/dbraw/zinc/20/73/82/563207382.db2.gz FKDOUOQXDBGJMU-FGZHOGPDSA-N 1 0 476.020 4.884 1 0 JJAFRO C[NH+]1CCN(c2cccc(N(CC3CCCC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 ZINC000058583644 563207950 /nfs/dbraw/zinc/20/79/50/563207950.db2.gz SDPZJMZIVPDJDR-UHFFFAOYSA-N 1 0 463.647 4.977 1 0 JJAFRO CC(=O)Nc1cccc(N2CC[NH+](CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1 ZINC000058591166 563208130 /nfs/dbraw/zinc/20/81/30/563208130.db2.gz KISLMUFPBIQGQG-UHFFFAOYSA-N 1 0 486.595 4.747 1 0 JJAFRO CCCCN(C[C@H]1CCCC[NH2+]1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000059901489 563209368 /nfs/dbraw/zinc/20/93/68/563209368.db2.gz BTLWPFJLVOSDJX-OAHLLOKOSA-N 1 0 470.454 4.953 1 0 JJAFRO COc1ccc([C@H](C)NC(=O)C2CC[NH+](CCOc3ccc(Cl)cc3Cl)CC2)cc1OC ZINC000061895909 563209768 /nfs/dbraw/zinc/20/97/68/563209768.db2.gz SSAXFTYSILEPAC-INIZCTEOSA-N 1 0 481.420 4.979 3 0 JJAFRO C[NH+]1CCN(c2ccc(-c3cc(NC=O)c4ncc(-c5ccc(F)c(Cl)c5)n4c3)cc2)CC1 ZINC000061905311 563210309 /nfs/dbraw/zinc/21/03/09/563210309.db2.gz PYBGCHHCTJWOPW-UHFFFAOYSA-N 1 0 463.944 4.781 3 0 JJAFRO COc1cc(C[NH+]2CCC(C(=O)N[C@H](c3ccsc3)c3ccccc3)CC2)cc(OC)c1 ZINC000061908750 563210806 /nfs/dbraw/zinc/21/08/06/563210806.db2.gz URIIKSNLMDDGCL-VWLOTQADSA-N 1 0 450.604 4.883 3 0 JJAFRO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4C[N@@H+](C)CC[C@@H]43)cc2)cc1 ZINC000003229806 562926828 /nfs/dbraw/zinc/92/68/28/562926828.db2.gz HUHRVJNGMGWGMI-XCZPVHLTSA-N 1 0 483.612 4.793 3 0 JJAFRO Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1 ZINC000003594458 562927333 /nfs/dbraw/zinc/92/73/33/562927333.db2.gz JYDQSSJQXSQYRG-UHFFFAOYSA-N 1 0 482.690 4.656 1 0 JJAFRO CN(CCCC[NH+]1CCN(c2nsc3ccccc32)CC1)C(=O)c1nsc2ccccc21 ZINC000003804600 562928479 /nfs/dbraw/zinc/92/84/79/562928479.db2.gz AKAGMBZAYKLABH-UHFFFAOYSA-N 1 0 465.648 4.580 1 0 JJAFRO CN(CCCC[NH+]1CCN(c2csc3cc(F)ccc32)CC1)C(=O)c1noc2ccccc21 ZINC000003804610 562928507 /nfs/dbraw/zinc/92/85/07/562928507.db2.gz HTCUAKYQUZVIQU-UHFFFAOYSA-N 1 0 466.582 4.856 1 0 JJAFRO O=C(Nc1cccc2c1C(=O)N(CCC1CC[NH+](Cc3ccccc3)CC1)C2=O)c1ccccc1 ZINC000003814228 562928807 /nfs/dbraw/zinc/92/88/07/562928807.db2.gz ZVWREYPHISEIQV-UHFFFAOYSA-N 1 0 467.569 4.837 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3c2cccc3O)c1 ZINC000003831859 562929516 /nfs/dbraw/zinc/92/95/16/562929516.db2.gz ZYSSITBAMVZEII-UHFFFAOYSA-N 1 0 467.356 4.916 1 0 JJAFRO CC(C)n1c2ccccc2n(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3CCCOc2ccc(F)cc2)c1=O ZINC000003940804 562930316 /nfs/dbraw/zinc/93/03/16/562930316.db2.gz KWUQEXRNLDLLOV-FRIKZZABSA-N 1 0 480.584 4.545 1 0 JJAFRO CCCN1c2ccccc2C([C@H]2CC(C)(C)CC[NH2+]2)=N[C@@H](NC(=O)Nc2ccc3c(c2)CCC3)C1=O ZINC000003952733 562930759 /nfs/dbraw/zinc/93/07/59/562930759.db2.gz PTJOVSFAQHZLME-BVAGGSTKSA-N 1 0 487.648 4.647 1 0 JJAFRO COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCC[NH+]1CCC(C)CC1 ZINC000003987598 562931631 /nfs/dbraw/zinc/93/16/31/562931631.db2.gz KRZIEFJSNCXYLE-UHFFFAOYSA-N 1 0 451.542 4.597 1 0 JJAFRO Cc1ccc(NCc2nnc(SCC[NH+]3CCCCC3)n2C[C@H]2CCCO2)cc1Cl ZINC000006552161 562937546 /nfs/dbraw/zinc/93/75/46/562937546.db2.gz VSZKNDSIXWTSPI-LJQANCHMSA-N 1 0 450.052 4.609 3 0 JJAFRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000008586244 562940929 /nfs/dbraw/zinc/94/09/29/562940929.db2.gz FFZZWNULPJNLBS-RUZDIDTESA-N 1 0 490.608 4.697 3 0 JJAFRO COc1cc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC ZINC000008586310 562941011 /nfs/dbraw/zinc/94/10/11/562941011.db2.gz QXQLLIFRBJGOTJ-UHFFFAOYSA-N 1 0 484.984 4.741 3 0 JJAFRO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCc3cccnc3)CC2)cc2ccccc21 ZINC000008602122 562945776 /nfs/dbraw/zinc/94/57/76/562945776.db2.gz WWYAALCCDMPHEB-UHFFFAOYSA-N 1 0 452.602 4.921 1 0 JJAFRO CNC(=O)c1ccc2ccn(C3CC[NH+](CCc4c(OC)ccc5c4OC(C)(C)CC5=O)CC3)c2c1 ZINC000011688835 562957581 /nfs/dbraw/zinc/95/75/81/562957581.db2.gz KRKZTSDKJPIHBI-UHFFFAOYSA-N 1 0 489.616 4.633 1 0 JJAFRO COc1ccc([C@H](C[NH+]2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013446453 562964268 /nfs/dbraw/zinc/96/42/68/562964268.db2.gz MIEABZLLQOLZQW-NRFANRHFSA-N 1 0 451.394 4.849 1 0 JJAFRO COc1ccc([C@@H]2Cc3cc(SC(C)(C)C)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450875 562964706 /nfs/dbraw/zinc/96/47/06/562964706.db2.gz WAKMKQKKUYRNAA-UKILVPOCSA-N 1 0 484.662 4.752 1 0 JJAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c2)cc2c1OCO2 ZINC000013493214 562970240 /nfs/dbraw/zinc/97/02/40/562970240.db2.gz RLFZBFAFJOTOBU-NJRZHNRPSA-N 1 0 485.540 4.593 1 0 JJAFRO NC(=[NH2+])c1ccc(CNC(=O)Cc2c(O)c(NCCc3ccccc3)ccc2-c2ccccc2)cc1 ZINC000013527439 562971747 /nfs/dbraw/zinc/97/17/47/562971747.db2.gz BMKZZNQBNUXUQB-UHFFFAOYSA-N 1 0 478.596 4.857 1 0 JJAFRO CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC[NH+]1CCCCC1 ZINC000013586236 562976560 /nfs/dbraw/zinc/97/65/60/562976560.db2.gz DDCVPVUVXRCDOD-UHFFFAOYSA-N 1 0 453.587 4.917 1 0 JJAFRO COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000013586516 562976601 /nfs/dbraw/zinc/97/66/01/562976601.db2.gz PLYHLYPSWLEDHS-RUZDIDTESA-N 1 0 465.638 4.580 1 0 JJAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccccc1C(F)(F)F ZINC000013609707 562979104 /nfs/dbraw/zinc/97/91/04/562979104.db2.gz IZNBWXWHHUUBTB-QHCPKHFHSA-N 1 0 497.492 4.892 1 0 JJAFRO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000013646547 562980692 /nfs/dbraw/zinc/98/06/92/562980692.db2.gz BDLMBQRBNPDCSS-UHFFFAOYSA-N 1 0 452.986 4.536 1 0 in-vivo JJAFRO COc1cc(O)c([C@@H](CC[N@@H+]2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661432 562982329 /nfs/dbraw/zinc/98/23/29/562982329.db2.gz IAHVIMBCBUXBEG-XLIONFOSSA-N 1 0 459.583 4.689 3 0 JJAFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000013671973 562982631 /nfs/dbraw/zinc/98/26/31/562982631.db2.gz FWSBSBDRADXORX-UHFFFAOYSA-N 1 0 461.393 4.865 1 0 JJAFRO COc1cccc(OC)c1OCC[NH2+]CCOc1ccccc1OCc1ccc(Cl)cc1 ZINC000013676640 562983426 /nfs/dbraw/zinc/98/34/26/562983426.db2.gz RUMAWEVINCSBHA-UHFFFAOYSA-N 1 0 457.954 4.984 1 0 JJAFRO CCOc1ccc(COc2ccccc2OCC[NH2+]CCOc2c(OC)cccc2OC)cc1 ZINC000013676662 562983527 /nfs/dbraw/zinc/98/35/27/562983527.db2.gz WPZACLGKYATVLS-UHFFFAOYSA-N 1 0 467.562 4.729 1 0 JJAFRO COc1cc(C(C)=O)cc(OC)c1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1 ZINC000013740856 562986972 /nfs/dbraw/zinc/98/69/72/562986972.db2.gz GWTRXOMITGLYGF-UHFFFAOYSA-N 1 0 456.514 4.835 1 0 JJAFRO CC1(C)SCN(CCCC[NH+]2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)C1=O ZINC000013759409 562989251 /nfs/dbraw/zinc/98/92/51/562989251.db2.gz YMSOKXWNHGAVTP-UHFFFAOYSA-N 1 0 480.653 4.983 1 0 JJAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CF)(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013797281 562993331 /nfs/dbraw/zinc/99/33/31/562993331.db2.gz FGAXIWYDBRCYHX-UHFFFAOYSA-N 1 0 476.383 4.556 1 0 JJAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(C[NH2+]Cc2cccc(-c3cc[nH]n3)n2)CC1 ZINC000013797254 562993345 /nfs/dbraw/zinc/99/33/45/562993345.db2.gz UTIFBMOIOKNYIT-UHFFFAOYSA-N 1 0 462.356 4.513 1 0 JJAFRO CC1(C[NH2+]Cc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000013797267 562993360 /nfs/dbraw/zinc/99/33/60/562993360.db2.gz QTNGNUVFMHXZMM-UHFFFAOYSA-N 1 0 458.393 4.606 1 0 JJAFRO COc1cccc(N2CC[NH+](CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)c1 ZINC000013820579 562997515 /nfs/dbraw/zinc/99/75/15/562997515.db2.gz HIDNLSFZMAQOQB-UHFFFAOYSA-N 1 0 467.613 4.987 1 0 JJAFRO O=S1(=O)c2cccc3cccc(c23)N1CCC[N@H+]1CC=C(c2c[nH]c3ccc(O)cc23)CC1 ZINC000013826819 562998479 /nfs/dbraw/zinc/99/84/79/562998479.db2.gz PXLJHRMPQADPTF-UHFFFAOYSA-N 1 0 459.571 4.715 1 0 JJAFRO C[N@@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccc(Cl)cc2)C1 ZINC000013862756 563003091 /nfs/dbraw/zinc/00/30/91/563003091.db2.gz WNRYFOCASVSPDN-PKTZIBPZSA-N 1 0 476.448 4.745 1 0 JJAFRO COC[C@H]1CCC[N@@H+]1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863675 563003532 /nfs/dbraw/zinc/00/35/32/563003532.db2.gz RHVQWSMLJGXEQH-BTZGUFSASA-N 1 0 496.409 4.741 1 0 JJAFRO Cc1nc2c(nc(C)cc2C)n1Cc1ccc(NCC2CC[NH+](C3CCN(C)CC3)CC2)cc1 ZINC000013982974 563005282 /nfs/dbraw/zinc/00/52/82/563005282.db2.gz OLMVLYUOBLUPHW-UHFFFAOYSA-N 1 0 460.670 4.623 1 0 JJAFRO O=C(COc1ccc(F)c(F)c1)N[C@H]1CC[N@H+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 ZINC000013983807 563005359 /nfs/dbraw/zinc/00/53/59/563005359.db2.gz VZMILDAGQMGANU-SFHVURJKSA-N 1 0 479.449 4.544 1 0 JJAFRO CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1cccc2ccc(C(N)=[NH2+])cc21 ZINC000014951105 563007197 /nfs/dbraw/zinc/00/71/97/563007197.db2.gz BKHSHTISWVLYOB-ARMFNRFLSA-N 1 0 471.601 4.688 1 0 JJAFRO O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2ccc(-c3[nH]c(=O)cnc3-c3ccccc3)cc2)CC1 ZINC000014957908 563007926 /nfs/dbraw/zinc/00/79/26/563007926.db2.gz YARSMPWWCPECQM-UHFFFAOYSA-N 1 0 477.568 4.584 1 0 JJAFRO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+](C(C)(C)c4ccccc4)CC3)ncn2)s1 ZINC000014974182 563010058 /nfs/dbraw/zinc/01/00/58/563010058.db2.gz KBQSSPLGZPUGGF-UHFFFAOYSA-N 1 0 488.617 4.894 1 0 JJAFRO C[C@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CC[N@@H+](C2CCCCC2)C[C@H]1C ZINC000022924604 563017542 /nfs/dbraw/zinc/01/75/42/563017542.db2.gz GQMBOHPGAUQZPU-WOJBJXKFSA-N 1 0 470.635 4.648 1 0 JJAFRO C[C@H](O)[C@@H](c1ccccc1)[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927051 563017860 /nfs/dbraw/zinc/01/78/60/563017860.db2.gz RFFDKCHSEPZTDT-IDISGSTGSA-N 1 0 466.572 4.811 1 0 JJAFRO O=C(N[C@H](Cc1ccccc1)CN1CC[NH+](Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000022939471 563019534 /nfs/dbraw/zinc/01/95/34/563019534.db2.gz FPCGZBYCAHIMKC-JFOAYEOESA-N 1 0 471.689 4.748 1 0 JJAFRO COc1ccccc1[C@@H](CNC(=O)Cc1cccc(OC(C)C)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940851 563019668 /nfs/dbraw/zinc/01/96/68/563019668.db2.gz IFHAMYMAFCZVIW-MUUNZHRXSA-N 1 0 493.692 4.833 1 0 JJAFRO [NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 ZINC000025967399 563020726 /nfs/dbraw/zinc/02/07/26/563020726.db2.gz VTUWWZYFAXSACB-ZCYQVOJMSA-N 1 0 496.438 4.760 1 0 JJAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC ZINC000026018296 563021863 /nfs/dbraw/zinc/02/18/63/563021863.db2.gz FVFVOIAVOYZLTQ-OAQYLSRUSA-N 1 0 493.629 4.703 1 0 JJAFRO COc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000026175870 563023586 /nfs/dbraw/zinc/02/35/86/563023586.db2.gz DXLJHVICNFMBMB-UHFFFAOYSA-N 1 0 460.534 4.808 1 0 JJAFRO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000026290008 563025666 /nfs/dbraw/zinc/02/56/66/563025666.db2.gz QVMHJEMXOMVPMJ-UHFFFAOYSA-N 1 0 496.655 4.865 1 0 JJAFRO CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccc(Cl)c1 ZINC000026482115 563028301 /nfs/dbraw/zinc/02/83/01/563028301.db2.gz ZEHNGBLRTAKCRZ-JOCHJYFZSA-N 1 0 485.968 4.512 1 0 JJAFRO CCCOc1c(-c2csc(-c3cc(C(N)=[NH2+])sc3SC)n2)cnn1-c1ccccn1 ZINC000026825276 563035967 /nfs/dbraw/zinc/03/59/67/563035967.db2.gz QXVGJSQBMXLJEN-UHFFFAOYSA-N 1 0 456.622 4.914 1 0 JJAFRO O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](CC1(c1ccccc1)c1ccccc1)[C@@]42CC[N@@H+]3C1CC1 ZINC000026838429 563036729 /nfs/dbraw/zinc/03/67/29/563036729.db2.gz JNFYEJVZLUTLLU-NKHHQPSRSA-N 1 0 463.577 4.759 1 0 JJAFRO C[NH+]1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000027107774 563040478 /nfs/dbraw/zinc/04/04/78/563040478.db2.gz NTPLIHVIDFWRGV-UHFFFAOYSA-N 1 0 486.542 4.616 1 0 JJAFRO Cc1ncccc1/C=C/C(=O)NCCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000027655340 563049052 /nfs/dbraw/zinc/04/90/52/563049052.db2.gz XMVXEBSJYXSWHT-WUKNDPDISA-N 1 0 468.645 4.707 1 0 JJAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734955 563050896 /nfs/dbraw/zinc/05/08/96/563050896.db2.gz TYLZCCFVRQZFJF-PKTZIBPZSA-N 1 0 477.026 4.802 1 0 JJAFRO CCCC(=O)O[C@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 ZINC000027758167 563051396 /nfs/dbraw/zinc/05/13/96/563051396.db2.gz AYIVASLXUMMTNH-DHIUTWEWSA-N 1 0 477.026 4.802 1 0 JJAFRO CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCC[NH+](C)C ZINC000028014967 563055080 /nfs/dbraw/zinc/05/50/80/563055080.db2.gz NCQUWTDBGOGFJG-KZJAACSHSA-N 1 0 453.689 4.642 1 0 JJAFRO C[NH2+]CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028093875 563055771 /nfs/dbraw/zinc/05/57/71/563055771.db2.gz HVZQBAZMFIUZBO-UHFFFAOYSA-N 1 0 486.403 4.544 1 0 JJAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135682 563057587 /nfs/dbraw/zinc/05/75/87/563057587.db2.gz ROPGIFWSWMTPPO-FCHUYYIVSA-N 1 0 493.991 4.865 1 0 JJAFRO CCCOC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@@H]1C(=O)NCC[NH+](C(C)C)C(C)C ZINC000028336345 563059968 /nfs/dbraw/zinc/05/99/68/563059968.db2.gz LDAHRLPJGZQQGY-HHHXNRCGSA-N 1 0 495.664 4.946 1 0 JJAFRO O=C1OC2(CCC([NH+]3CCC(Cc4ccccc4F)CC3)CC2)c2ccc3c(c21)OCCO3 ZINC000028347833 563060922 /nfs/dbraw/zinc/06/09/22/563060922.db2.gz OAWNZIMWONLHKJ-UHFFFAOYSA-N 1 0 451.538 4.860 1 0 JJAFRO COc1cc(CN(CCc2ccccn2)C(=O)[C@H]([NH3+])Cc2ccccc2)ccc1OCc1ccccc1 ZINC000028367954 563062147 /nfs/dbraw/zinc/06/21/47/563062147.db2.gz LIZUZJGBIGURJJ-MUUNZHRXSA-N 1 0 495.623 4.811 1 0 JJAFRO OC[C@@H]1CCC[N@@H+]1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 ZINC000028373535 563062463 /nfs/dbraw/zinc/06/24/63/563062463.db2.gz CEFNIUUIIQIRMU-SQMFLSJESA-N 1 0 479.598 4.900 1 0 JJAFRO CCNC(=O)c1ccc(C(c2cccc(-c3nn[nH]n3)c2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028372495 563062535 /nfs/dbraw/zinc/06/25/35/563062535.db2.gz BXXDMDBGBDJJIR-WMPKNSHKSA-N 1 0 494.599 4.838 1 0 JJAFRO COc1ccc(F)c(CC2CC[NH+](C3CCC4(CC3)OC(=O)c3c4ccc4c3OCO4)CC2)c1 ZINC000028375956 563062675 /nfs/dbraw/zinc/06/26/75/563062675.db2.gz DASXDEBYTZIVBV-UHFFFAOYSA-N 1 0 467.537 4.826 1 0 JJAFRO COc1ccc(CNc2ncc(Cl)cc2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000028523677 563066932 /nfs/dbraw/zinc/06/69/32/563066932.db2.gz FPDUAIUNJYJJTC-UHFFFAOYSA-N 1 0 464.997 4.750 1 0 JJAFRO COc1ccc(Cl)c(Nc2ncnc3cc(OCC[NH+]4CCCC4)cc(OC(C)C)c32)n1 ZINC000028530192 563068670 /nfs/dbraw/zinc/06/86/70/563068670.db2.gz JMBRSOSTPISLLH-UHFFFAOYSA-N 1 0 457.962 4.692 1 0 JJAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000028569061 563070311 /nfs/dbraw/zinc/07/03/11/563070311.db2.gz RLXLAVLKBFSJQT-SSEXGKCCSA-N 1 0 460.662 4.941 1 0 JJAFRO CC(C)C[NH+]1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1 ZINC000028570109 563070559 /nfs/dbraw/zinc/07/05/59/563070559.db2.gz XODDPWIIYBOAAJ-UHFFFAOYSA-N 1 0 475.494 4.693 1 0 JJAFRO CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000028762489 563078385 /nfs/dbraw/zinc/07/83/85/563078385.db2.gz GOLMFFFPKWMDPL-LJAQVGFWSA-N 1 0 485.628 4.805 1 0 JJAFRO O=C1[C@H]2[C@@H](c3ccccc3)[NH2+]C3(Cc4ccccc4C3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000028764060 563078468 /nfs/dbraw/zinc/07/84/68/563078468.db2.gz HEPQVZVAIWEDTC-DNVJHFABSA-N 1 0 463.364 4.981 1 0 JJAFRO COC(=O)N[C@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869427 563083967 /nfs/dbraw/zinc/08/39/67/563083967.db2.gz MQQUIUGJIRPZPV-NRFANRHFSA-N 1 0 468.450 4.568 1 0 JJAFRO COc1ccccc1N(C(C)=O)C1CC[NH+](CCCCNC(=O)c2ccc3ccccc3c2)CC1 ZINC000028869969 563084034 /nfs/dbraw/zinc/08/40/34/563084034.db2.gz BWJWQRCGVCCLIP-UHFFFAOYSA-N 1 0 473.617 4.876 1 0 JJAFRO O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CC[NH+](C4CCCC4)CC3)cc2)C(=O)C1 ZINC000028870385 563084130 /nfs/dbraw/zinc/08/41/30/563084130.db2.gz PAACWBZGPIQJEP-UHFFFAOYSA-N 1 0 482.024 4.615 1 0 JJAFRO COCCn1c2ccccc2n(C2CC[NH+](CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874652 563084277 /nfs/dbraw/zinc/08/42/77/563084277.db2.gz LTMJVVWUKDXQNB-MHZLTWQESA-N 1 0 495.664 4.897 1 0 JJAFRO Cc1ccc(N2CCN(C(=O)[C@@H]3CCO[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029039401 563091178 /nfs/dbraw/zinc/09/11/78/563091178.db2.gz SJLNFHWRICIBGV-IEZKXTBUSA-N 1 0 456.030 4.731 1 0 JJAFRO C[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040369 563091355 /nfs/dbraw/zinc/09/13/55/563091355.db2.gz XICZPEZKZJUUPR-LJQANCHMSA-N 1 0 459.299 4.624 1 0 JJAFRO Cc1ccc2nc3c(n2c1)CC[N@H+](CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029127381 563095620 /nfs/dbraw/zinc/09/56/20/563095620.db2.gz NSOOFJHAXVGHFH-UHFFFAOYSA-N 1 0 497.672 4.878 1 0 JJAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCCn3ccnc3)cc2)cc1 ZINC000029131485 563097157 /nfs/dbraw/zinc/09/71/57/563097157.db2.gz VIVBQTNJOSDWAQ-HOFKKMOUSA-N 1 0 477.630 4.553 1 0 JJAFRO Cc1ccc(O)c(Cn2c3cc(CN(C)c4ccccc4)ccc3nc2NC2CC[NH+](C)CC2)n1 ZINC000029133893 563097631 /nfs/dbraw/zinc/09/76/31/563097631.db2.gz MJYGFHYQTLKHAA-UHFFFAOYSA-N 1 0 470.621 4.636 1 0 JJAFRO 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 563097787 /nfs/dbraw/zinc/09/77/87/563097787.db2.gz MDJOUFFWGLEHIY-RPFZEFQRSA-N 1 0 461.606 4.700 1 0 JJAFRO CC(C)c1ccc(C[NH2+][C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000029151445 563098204 /nfs/dbraw/zinc/09/82/04/563098204.db2.gz OSMDZUZOJFHZGW-PKTZIBPZSA-N 1 0 475.555 4.776 1 0 JJAFRO CC(C)NC(=O)c1ccc(CC2CC[NH+](C3CCN(C(=O)c4cccc5[nH]ccc54)CC3)CC2)cc1 ZINC000029471647 563104623 /nfs/dbraw/zinc/10/46/23/563104623.db2.gz OZVKBSWZNCTCGQ-UHFFFAOYSA-N 1 0 486.660 4.865 1 0 JJAFRO CN1c2cccc3cccc(c32)N(CC[NH+]2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S1(=O)=O ZINC000029563185 563107131 /nfs/dbraw/zinc/10/71/31/563107131.db2.gz LEIJMDSSQGAVTK-UHFFFAOYSA-N 1 0 492.620 4.916 1 0 JJAFRO ClC(Cl)(Cl)c1nc(NCCCC[NH+]2CCCC2)nc(C(Cl)(Cl)Cl)n1 ZINC000029568518 563107566 /nfs/dbraw/zinc/10/75/66/563107566.db2.gz KEZGGZMTTZLHGO-UHFFFAOYSA-N 1 0 456.032 4.813 1 0 JJAFRO COc1ccc([C@@H](C[NH+](C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)cc1 ZINC000034187051 563112401 /nfs/dbraw/zinc/11/24/01/563112401.db2.gz VVFNYRAVIZHBRR-HSZRJFAPSA-N 1 0 471.992 4.974 1 0 JJAFRO [NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000034208828 563112524 /nfs/dbraw/zinc/11/25/24/563112524.db2.gz AXLGUKYVIDOSAC-ZCYQVOJMSA-N 1 0 456.977 4.926 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccccc3C(F)(F)F)C2)n1C ZINC000034443147 563113496 /nfs/dbraw/zinc/11/34/96/563113496.db2.gz KYPWROFHQUYOCS-BTYIYWSLSA-N 1 0 463.529 4.553 1 0 JJAFRO CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000034608362 563114078 /nfs/dbraw/zinc/11/40/78/563114078.db2.gz KUHZERKUYOBQDZ-VWLOTQADSA-N 1 0 463.622 4.597 1 0 JJAFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](NCC[NH+]1CCCC1)c1ccccc1 ZINC000034804170 563116409 /nfs/dbraw/zinc/11/64/09/563116409.db2.gz ILRUSZMEABXELI-HXUWFJFHSA-N 1 0 473.461 4.767 1 0 JJAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH+]5CCCCC5)C4)C3)cc2)cc1 ZINC000034892306 563117494 /nfs/dbraw/zinc/11/74/94/563117494.db2.gz CIPAOWLQTIPSII-WUFINQPMSA-N 1 0 488.676 4.743 1 0 JJAFRO C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2)C1 ZINC000035850761 563120723 /nfs/dbraw/zinc/12/07/23/563120723.db2.gz KLQZJOZYDBPUFR-IUAQSZDVSA-N 1 0 487.729 4.979 1 0 JJAFRO C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2)C1 ZINC000035985293 563121711 /nfs/dbraw/zinc/12/17/11/563121711.db2.gz XNKVHKJOPPUUAZ-FULLSBAXSA-N 1 0 473.702 4.671 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(OC)ccc3C)ncn2)cc1 ZINC000036187643 563123907 /nfs/dbraw/zinc/12/39/07/563123907.db2.gz YIMMYSCAFBYDJZ-UHFFFAOYSA-N 1 0 478.597 4.926 1 0 JJAFRO O=C(c1cc2n(c1)CCN(CCc1ccc(C[NH+]3CCCCC3)cc1)C2=O)c1ccc(F)cc1 ZINC000036270594 563125189 /nfs/dbraw/zinc/12/51/89/563125189.db2.gz QQOASLXUOYHQBH-UHFFFAOYSA-N 1 0 459.565 4.543 1 0 JJAFRO COc1cc2nc(N3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382101 563127949 /nfs/dbraw/zinc/12/79/49/563127949.db2.gz SRRRFZBOHFCCKT-UHFFFAOYSA-N 1 0 461.610 4.714 1 0 JJAFRO Cc1ncccc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000036411228 563129968 /nfs/dbraw/zinc/12/99/68/563129968.db2.gz WHGLFZPJAYDODK-WMZHIEFXSA-N 1 0 473.568 4.960 1 0 JJAFRO C[NH+]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1 ZINC000040393340 563138359 /nfs/dbraw/zinc/13/83/59/563138359.db2.gz WIDBVENAQSOJEN-UHFFFAOYSA-N 1 0 497.434 4.868 1 0 JJAFRO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040828736 563148826 /nfs/dbraw/zinc/14/88/26/563148826.db2.gz XJBFLDPQXFLSAX-VIFJTDLLSA-N 1 0 457.614 4.859 1 0 JJAFRO Cc1ccnc(C)c1C(=O)N1CC(N(C)C2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1 ZINC000040862144 563150235 /nfs/dbraw/zinc/15/02/35/563150235.db2.gz TWQVTWWWNUSFSY-UHFFFAOYSA-N 1 0 468.645 4.709 1 0 JJAFRO COC(=O)[C@@](CCC[N@H+](C)CCCc1nc2cc(OC)ccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878391 563152643 /nfs/dbraw/zinc/15/26/43/563152643.db2.gz DLWFVOPXZORRGF-MUUNZHRXSA-N 1 0 481.637 4.992 1 0 JJAFRO CN(C)C(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040937445 563158299 /nfs/dbraw/zinc/15/82/99/563158299.db2.gz HSYWSOJIUADOFJ-HXUWFJFHSA-N 1 0 467.560 4.939 1 0 JJAFRO O=C1COc2ccc(CC[NH+]3CCN(c4cccc5nc(-c6ccccc6)ccc54)CC3)cc2N1 ZINC000040937693 563158394 /nfs/dbraw/zinc/15/83/94/563158394.db2.gz ZSANFFXRVWPAJC-UHFFFAOYSA-N 1 0 464.569 4.597 1 0 JJAFRO C[C@H](CCc1c[nH]c2ccc(F)cc12)[N@H+](CC1CC1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040939557 563158681 /nfs/dbraw/zinc/15/86/81/563158681.db2.gz RTLBWSTYHWYGOI-DNVCBOLYSA-N 1 0 453.533 4.582 1 0 in-vitro JJAFRO O=C(Nc1ccccc1-c1cn2c(CN3CC[NH2+]CC3)csc2n1)c1cc2ccccc2s1 ZINC000040952083 563159877 /nfs/dbraw/zinc/15/98/77/563159877.db2.gz XYXNQDOTYRLRDY-UHFFFAOYSA-N 1 0 473.627 4.935 1 0 JJAFRO O=C(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1)c1cccc(C(F)(F)F)c1 ZINC000040953933 563160366 /nfs/dbraw/zinc/16/03/66/563160366.db2.gz QMQSFKXBMQSIFH-UHFFFAOYSA-N 1 0 453.508 4.708 1 0 JJAFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCOC2)C1 ZINC000040954214 563160443 /nfs/dbraw/zinc/16/04/43/563160443.db2.gz BRHJAGJURCIHNQ-HBFSDRIKSA-N 1 0 466.466 4.914 1 0 JJAFRO O[C@@H](Cc1ccccc1)C[NH+]1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040955753 563160849 /nfs/dbraw/zinc/16/08/49/563160849.db2.gz RJGAPHDYUGIZDB-NDEPHWFRSA-N 1 0 465.588 4.714 1 0 JJAFRO C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2cccc(F)c2)C1 ZINC000040957278 563161098 /nfs/dbraw/zinc/16/10/98/563161098.db2.gz LNAAAUKRCPJZJX-AFESJLNVSA-N 1 0 477.665 4.900 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4c(c5cc(Cl)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000042879056 563163195 /nfs/dbraw/zinc/16/31/95/563163195.db2.gz WDRUPNAZTNJJDO-KZNIJNHCSA-N 1 0 489.015 4.646 1 0 JJAFRO COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCC[NH+](C)C)c2c1 ZINC000043073002 563166455 /nfs/dbraw/zinc/16/64/55/563166455.db2.gz JUVYTRBZBDANPB-UHFFFAOYSA-N 1 0 454.567 4.639 1 0 JJAFRO CC(C)C1=NCCc2ccc(NC(=O)c3cc4ccc(C(N)=[NH2+])cc4c(Nc4ncccn4)c3)cc21 ZINC000043123247 563167689 /nfs/dbraw/zinc/16/76/89/563167689.db2.gz WMUGTGQHSJITAD-UHFFFAOYSA-N 1 0 477.572 4.911 1 0 JJAFRO C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(cc[nH+]c3N)c2)c2ccc1cc2 ZINC000043169725 563168046 /nfs/dbraw/zinc/16/80/46/563168046.db2.gz XQDFKGVDOCCXNS-GKVSMKOHSA-N 1 0 481.556 4.952 1 0 JJAFRO COc1cccc(CNC(=O)c2ccnc(-c3ccc(C[NH2+]CCOc4ccccc4)cc3)c2)c1 ZINC000045166859 563172888 /nfs/dbraw/zinc/17/28/88/563172888.db2.gz BBKDPXRWMRKVFZ-UHFFFAOYSA-N 1 0 467.569 4.856 1 0 JJAFRO C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1Cl ZINC000045167098 563172945 /nfs/dbraw/zinc/17/29/45/563172945.db2.gz MHDNFUBGQLFZEU-SFHVURJKSA-N 1 0 484.855 4.982 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 ZINC000045194675 563177146 /nfs/dbraw/zinc/17/71/46/563177146.db2.gz NLIAYKZBCGQCBO-IBGZPJMESA-N 1 0 471.580 4.858 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045194892 563177314 /nfs/dbraw/zinc/17/73/14/563177314.db2.gz BHRJPGFXCAWBST-DEOSSOPVSA-N 1 0 461.585 4.661 1 0 JJAFRO O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@H]1CC[N@@H+](Cc2ccc(O)cc2Cl)C1 ZINC000045195301 563177414 /nfs/dbraw/zinc/17/74/14/563177414.db2.gz FWDPSXUMMUIJCE-NRFANRHFSA-N 1 0 477.004 4.670 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000045195475 563177610 /nfs/dbraw/zinc/17/76/10/563177610.db2.gz QSGLRAJSZHCDFP-OAQYLSRUSA-N 1 0 497.583 4.891 1 0 JJAFRO CC(C)C[C@H](C)NC(=O)[C@H]1Cc2c3cc(F)ccc3[nH]c2C2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000045202831 563178982 /nfs/dbraw/zinc/17/89/82/563178982.db2.gz WTGIXBQJKVQYBC-RXFWQSSRSA-N 1 0 476.640 4.863 1 0 JJAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(c4cc(-c5ccc(Cl)cc5)n[nH]4)CC3)c2n1 ZINC000045210821 563179472 /nfs/dbraw/zinc/17/94/72/563179472.db2.gz XVPGAXCBEONGHG-QHCPKHFHSA-N 1 0 463.969 4.595 1 0 JJAFRO O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)NC2CC[NH+](CC3CCCCC3)CC2)c1 ZINC000045211455 563179640 /nfs/dbraw/zinc/17/96/40/563179640.db2.gz RJSCCTFTHGMMMI-UHFFFAOYSA-N 1 0 490.069 4.915 1 0 JJAFRO CN(c1ccc(NC(=O)CCOc2ccccc2)cc1)C1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000045227682 563180193 /nfs/dbraw/zinc/18/01/93/563180193.db2.gz ZJLBXBPOMLAPSZ-UHFFFAOYSA-N 1 0 459.590 4.901 1 0 JJAFRO O=C(NC[C@@H]1CC[N@H+](Cc2ccc3c(c2)OCCO3)C1)c1cc(-c2ccccc2F)cs1 ZINC000045230007 563181028 /nfs/dbraw/zinc/18/10/28/563181028.db2.gz BLLHGQPNFXMNBM-SFHVURJKSA-N 1 0 452.551 4.577 1 0 JJAFRO CN(CCc1ccccn1)c1cccc2c1nc(-c1cccnc1)n2CC[NH2+]Cc1ccccc1 ZINC000045230164 563181033 /nfs/dbraw/zinc/18/10/33/563181033.db2.gz VFWIYWSLIGVPLO-UHFFFAOYSA-N 1 0 462.601 4.962 1 0 JJAFRO CCc1ccc(S(=O)(=O)Nc2cccc(CCN3CCC([NH+]4CCCCC4)CC3)c2)cc1 ZINC000045230004 563181043 /nfs/dbraw/zinc/18/10/43/563181043.db2.gz VVAJWIOPHHKDFX-UHFFFAOYSA-N 1 0 455.668 4.543 1 0 JJAFRO C[N@@H+]1CCCN(c2ccnc3cc4c(cc32)N(C(=O)c2ccc(C(F)(F)F)cc2)CC4)CC1 ZINC000045230593 563181166 /nfs/dbraw/zinc/18/11/66/563181166.db2.gz CEFIVPDDXQFMRW-UHFFFAOYSA-N 1 0 454.496 4.598 1 0 JJAFRO 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Cc1ccc(N2CCN(C(=O)[C@H]3CCO[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029039399 563091155 /nfs/dbraw/zinc/09/11/55/563091155.db2.gz SJLNFHWRICIBGV-GVXSCFBNSA-N 1 0 456.030 4.731 1 0 JJAFRO CC(C)[NH2+]Cc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047360 563092638 /nfs/dbraw/zinc/09/26/38/563092638.db2.gz FSUSFVCMFRSLFV-MHZLTWQESA-N 1 0 478.543 4.688 1 0 JJAFRO COc1ccccc1N1CC[NH+](CC(C)(C)Nc2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000029127077 563095432 /nfs/dbraw/zinc/09/54/32/563095432.db2.gz FDSBFCLFSPDFRP-UHFFFAOYSA-N 1 0 459.516 4.670 1 0 JJAFRO CC(C)c1cc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000029129158 563096737 /nfs/dbraw/zinc/09/67/37/563096737.db2.gz JHSQADBOQIOZCJ-NRFANRHFSA-N 1 0 493.631 4.606 1 0 JJAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCCn3ccnc3)cc2)cc1 ZINC000029131489 563097181 /nfs/dbraw/zinc/09/71/81/563097181.db2.gz VIVBQTNJOSDWAQ-KCWPFWIISA-N 1 0 477.630 4.553 1 0 JJAFRO COc1ccc(CCC(C)(C)[NH2+]C[C@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1 ZINC000029236315 563099219 /nfs/dbraw/zinc/09/92/19/563099219.db2.gz CLWDWZKQNSECAS-UDFXALJUSA-N 1 0 450.579 4.903 1 0 JJAFRO O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CC[NH2+]C[C@@H]3c3ncccn3)cc12 ZINC000029327966 563100485 /nfs/dbraw/zinc/10/04/85/563100485.db2.gz IMSBLSSUHKSGTN-RUZDIDTESA-N 1 0 484.600 4.836 1 0 JJAFRO Cc1ccccc1C(=O)N1CCC([NH+]2CCC(Cc3ccc(C(=O)NC(C)C)cc3)CC2)CC1 ZINC000029477183 563104998 /nfs/dbraw/zinc/10/49/98/563104998.db2.gz COMVIRVGUIJIEO-UHFFFAOYSA-N 1 0 461.650 4.693 1 0 JJAFRO CCN(CC)C(=O)N1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029564570 563107254 /nfs/dbraw/zinc/10/72/54/563107254.db2.gz VHYGAVUEKWZSEB-UHFFFAOYSA-N 1 0 455.647 4.604 1 0 JJAFRO O[C@@H](COc1ccccc1)C[NH+]1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000029566704 563107439 /nfs/dbraw/zinc/10/74/39/563107439.db2.gz ZSZLOKAHSXSGDA-XMMPIXPASA-N 1 0 474.580 4.540 1 0 JJAFRO C[NH+](C)CCCNc1nccc(-c2c3ccc(C(F)(F)F)cn3nc2-c2ccc(F)cc2)n1 ZINC000034244494 563112711 /nfs/dbraw/zinc/11/27/11/563112711.db2.gz GRODATLUPILNTH-UHFFFAOYSA-N 1 0 458.463 4.980 1 0 JJAFRO O=C1NCCN1CC[N@H+]1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 ZINC000034426691 563113488 /nfs/dbraw/zinc/11/34/88/563113488.db2.gz UTUHICVEPACBGO-UHFFFAOYSA-N 1 0 472.486 4.903 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801037 563115432 /nfs/dbraw/zinc/11/54/32/563115432.db2.gz LLOLAUBGIFBYRO-LJQANCHMSA-N 1 0 453.533 4.583 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 ZINC000034801009 563115484 /nfs/dbraw/zinc/11/54/84/563115484.db2.gz NBYKRRKNRUXHHU-UHFFFAOYSA-N 1 0 482.628 4.983 1 0 JJAFRO O=C1NCCc2ccc3c(c21)C[C@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3 ZINC000034841904 563116788 /nfs/dbraw/zinc/11/67/88/563116788.db2.gz SPGIAGWDWLGCMY-IBGZPJMESA-N 1 0 489.513 4.784 1 0 JJAFRO CC(C)c1ccccc1OC[C@@H](O)C[N@H+](C[C@H](O)COc1cccc2ccccc21)C(C)C ZINC000034857950 563116999 /nfs/dbraw/zinc/11/69/99/563116999.db2.gz MMRZDJRHCVDJCD-ZEQRLZLVSA-N 1 0 451.607 4.853 3 0 JJAFRO COc1ccc(NS(=O)(=O)c2ccc(-c3cccc(F)c3F)cc2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035821597 563120595 /nfs/dbraw/zinc/12/05/95/563120595.db2.gz ZSLRFWMTEFNWEG-CALCHBBNSA-N 1 0 487.572 4.628 1 0 JJAFRO Cn1cccc1CNC(=O)CC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000035902686 563121076 /nfs/dbraw/zinc/12/10/76/563121076.db2.gz NKTMNGMXYFVHFC-UHFFFAOYSA-N 1 0 458.528 4.753 1 0 JJAFRO CN(C)C(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1 ZINC000036127074 563122637 /nfs/dbraw/zinc/12/26/37/563122637.db2.gz DBAIPOFJJGGCER-UHFFFAOYSA-N 1 0 486.551 4.565 1 0 JJAFRO CC(C)C[C@H]([NH3+])C(=O)N1C[C@@H](C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 ZINC000036310739 563125693 /nfs/dbraw/zinc/12/56/93/563125693.db2.gz VEUPHLKEORACBD-LJGDZFJRSA-N 1 0 480.612 4.739 1 0 JJAFRO NC(=O)C[NH2+][C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324346 563125868 /nfs/dbraw/zinc/12/58/68/563125868.db2.gz FIYPEZLIXJZQOT-HBFSDRIKSA-N 1 0 460.418 4.631 1 0 JJAFRO NC(=O)C[NH2+]C[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324342 563125911 /nfs/dbraw/zinc/12/59/11/563125911.db2.gz CRYGFTHBEMRCNH-LRQRDZAKSA-N 1 0 474.445 4.878 1 0 JJAFRO Brc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@H]4C3)o2)cc1 ZINC000036338421 563126331 /nfs/dbraw/zinc/12/63/31/563126331.db2.gz VILQCBMPUVUHPY-QUCCMNQESA-N 1 0 476.378 4.758 1 0 JJAFRO O=C(N[C@@H](CC[NH+]1CCC(n2cnc(Cc3ccccc3)n2)CC1)c1ccccc1)C1CCC1 ZINC000038147802 563131882 /nfs/dbraw/zinc/13/18/82/563131882.db2.gz HJIFNRLOZKIKIM-SANMLTNESA-N 1 0 457.622 4.554 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1 ZINC000038381968 563134153 /nfs/dbraw/zinc/13/41/53/563134153.db2.gz YUIXRLAQGAYMLE-UHFFFAOYSA-N 1 0 474.323 4.919 1 0 JJAFRO O=C(N[C@H]1CCN(CCc2ccc(OC3CC[NH2+]CC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000038455754 563134591 /nfs/dbraw/zinc/13/45/91/563134591.db2.gz PVKVQRCHXFMOCH-SFHVURJKSA-N 1 0 496.866 4.824 1 0 JJAFRO CCC[C@@H](CNc1cc(=O)c2ccccc2[nH]1)C[NH2+]Cc1cccc(I)c1 ZINC000038472357 563134760 /nfs/dbraw/zinc/13/47/60/563134760.db2.gz NCHAMIJSNWAQGU-QGZVFWFLSA-N 1 0 475.374 4.751 1 0 JJAFRO CC[NH+](CC)C[C@@H](C)OC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C ZINC000038909104 563135698 /nfs/dbraw/zinc/13/56/98/563135698.db2.gz BYFFLCLXJMXMTM-MRXNPFEDSA-N 1 0 454.596 4.571 1 0 JJAFRO CCOC(=O)[C@](CCC[NH+]1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C ZINC000040394776 563138876 /nfs/dbraw/zinc/13/88/76/563138876.db2.gz CCHUQLRQUPQZBE-NDEPHWFRSA-N 1 0 452.639 4.750 1 0 JJAFRO CC(C)C[NH2+]CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040405550 563140034 /nfs/dbraw/zinc/14/00/34/563140034.db2.gz DPRJMIDMOOVGCT-UHFFFAOYSA-N 1 0 489.491 4.880 1 0 JJAFRO CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](CC)CC1 ZINC000040413871 563141209 /nfs/dbraw/zinc/14/12/09/563141209.db2.gz NTOWRHQJSNSGLV-UHFFFAOYSA-N 1 0 488.419 4.925 1 0 JJAFRO O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)C[C@H]1C[NH+]1CCCC1 ZINC000040424279 563142755 /nfs/dbraw/zinc/14/27/55/563142755.db2.gz IJYOWWPKHSRVLX-JOCHJYFZSA-N 1 0 454.039 4.910 1 0 JJAFRO O=C1CC[C@@](c2cccc(Cl)c2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040430193 563143536 /nfs/dbraw/zinc/14/35/36/563143536.db2.gz YUNPCQWVQPGUQN-QHCPKHFHSA-N 1 0 475.814 4.689 1 0 JJAFRO O[C@H](COc1cccc2ncccc21)CN1CC[NH+](C2c3ccccc3[C@@H]3C[C@H]3c3ccccc32)CC1 ZINC000040454881 563144015 /nfs/dbraw/zinc/14/40/15/563144015.db2.gz OBNAQKJYNBZASY-ZRKWFTTGSA-N 1 0 491.635 4.966 1 0 JJAFRO NC(=O)N1CCC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040827927 563148832 /nfs/dbraw/zinc/14/88/32/563148832.db2.gz NGZFECHQBATTIB-XMMPIXPASA-N 1 0 456.428 4.774 1 0 JJAFRO S=c1[nH]c2cccc(OCC[NH+]3CCN(c4cccc5[nH]c(-c6ccccc6)nc54)CC3)c2[nH]1 ZINC000040835591 563148998 /nfs/dbraw/zinc/14/89/98/563148998.db2.gz MRENNVBAIZWPKU-UHFFFAOYSA-N 1 0 470.602 4.970 1 0 JJAFRO Oc1ccc2c(c1)C[C@@H]1[C@@H](CCC[N@@H+]1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2 ZINC000040873576 563151803 /nfs/dbraw/zinc/15/18/03/563151803.db2.gz WHAZETDLHOXKNK-YADARESESA-N 1 0 460.449 4.700 1 0 JJAFRO COc1ccc([C@@H]2C[N@H+](C)[C@]3(c4ccccc4NC3=O)[C@]23CCc2c4ccccc4[nH]c2C3=O)cc1 ZINC000040899761 563154534 /nfs/dbraw/zinc/15/45/34/563154534.db2.gz LNUSWLHLLONIIF-GSEMILKTSA-N 1 0 477.564 4.869 1 0 JJAFRO COc1cc(C(=[NH2+])N(C)C)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 ZINC000040901382 563154835 /nfs/dbraw/zinc/15/48/35/563154835.db2.gz LSMJZFDWGCGIDB-UHFFFAOYSA-N 1 0 486.359 4.789 1 0 JJAFRO Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040913511 563154904 /nfs/dbraw/zinc/15/49/04/563154904.db2.gz PWRHENYVJGZKCT-UHFFFAOYSA-N 1 0 454.574 4.546 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N(C)C)c1 ZINC000040914729 563155265 /nfs/dbraw/zinc/15/52/65/563155265.db2.gz GRDYUACUZDLZHP-UHFFFAOYSA-N 1 0 499.402 4.846 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2 ZINC000040937027 563158145 /nfs/dbraw/zinc/15/81/45/563158145.db2.gz GGBVFZYNEIARBB-FQEVSTJZSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO c1ccc2c(c1)c1c(n2CCc2nnn(CC[NH+]3CCCCC3)n2)-c2ccccc2SCC1 ZINC000040938323 563158516 /nfs/dbraw/zinc/15/85/16/563158516.db2.gz BSSSNNQYIRTNIE-UHFFFAOYSA-N 1 0 458.635 4.672 1 0 JJAFRO O=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043017063 563164640 /nfs/dbraw/zinc/16/46/40/563164640.db2.gz LDJORPVZQXTWCA-HHHXNRCGSA-N 1 0 489.566 4.671 1 0 JJAFRO C[NH+](C)CCCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br ZINC000043023894 563165341 /nfs/dbraw/zinc/16/53/41/563165341.db2.gz ICHQIAXBNQJMTA-UHFFFAOYSA-N 1 0 490.261 4.576 1 0 JJAFRO C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(C[NH2+]C(C)(C)CO)cc1Cl ZINC000043024064 563165343 /nfs/dbraw/zinc/16/53/43/563165343.db2.gz RQZOGSGNDJUFMB-OAHLLOKOSA-N 1 0 499.036 4.816 1 0 JJAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)COc1ccccc1 ZINC000043062880 563165888 /nfs/dbraw/zinc/16/58/88/563165888.db2.gz YICZHTOCPSTMCN-QFIPXVFZSA-N 1 0 456.011 4.721 1 0 JJAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)COc1ccccc1 ZINC000043120382 563167455 /nfs/dbraw/zinc/16/74/55/563167455.db2.gz RSTQEHFTTGCKCJ-QFIPXVFZSA-N 1 0 456.011 4.721 1 0 JJAFRO Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCC[NH+]1CCCC1)N2 ZINC000043201479 563168582 /nfs/dbraw/zinc/16/85/82/563168582.db2.gz DWMYQJBUFRLTQG-GORDUTHDSA-N 1 0 487.604 4.921 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045167640 563173299 /nfs/dbraw/zinc/17/32/99/563173299.db2.gz AQPBSBXSCQWZLE-HXUWFJFHSA-N 1 0 453.590 4.719 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045167638 563173354 /nfs/dbraw/zinc/17/33/54/563173354.db2.gz AQPBSBXSCQWZLE-FQEVSTJZSA-N 1 0 453.590 4.719 1 0 JJAFRO Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045187159 563174285 /nfs/dbraw/zinc/17/42/85/563174285.db2.gz FKTVKKINWQVZGA-DEOSSOPVSA-N 1 0 463.601 4.764 1 0 JJAFRO COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)[nH+]c(NCCOc3ccccc3)n2)cc1 ZINC000045191699 563175944 /nfs/dbraw/zinc/17/59/44/563175944.db2.gz MYOAPUUCPXYLNC-QHCPKHFHSA-N 1 0 463.582 4.750 1 0 JJAFRO COc1ccccc1CCNc1nc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)cc(C)[nH+]1 ZINC000045192181 563176146 /nfs/dbraw/zinc/17/61/46/563176146.db2.gz KJCLZMRDCWLUIL-DEOSSOPVSA-N 1 0 475.637 4.634 1 0 JJAFRO CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2cccc(C(F)(F)F)c2)cc1 ZINC000045194250 563177089 /nfs/dbraw/zinc/17/70/89/563177089.db2.gz BOHVSJKQHZFRPH-JPYJTQIMSA-N 1 0 486.600 4.767 1 0 JJAFRO Cc1cc(-c2nc3cncc(-c4cccc(C[N@@H+]5CCC[C@H]5Cc5cccnc5)c4)c3n2C)nn1C ZINC000045194491 563177150 /nfs/dbraw/zinc/17/71/50/563177150.db2.gz DJTFJFZSTLCHIE-DEOSSOPVSA-N 1 0 477.616 4.946 1 0 JJAFRO Cc1cc(-c2nc3cncc(-c4cccc(C[N@@H+]5CCC[C@@H]5Cc5cccnc5)c4)c3n2C)nn1C ZINC000045194488 563177175 /nfs/dbraw/zinc/17/71/75/563177175.db2.gz DJTFJFZSTLCHIE-XMMPIXPASA-N 1 0 477.616 4.946 1 0 JJAFRO COc1ccc(C[N@@H+]2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl ZINC000045194781 563177250 /nfs/dbraw/zinc/17/72/50/563177250.db2.gz HSDQGCQDDMYHRS-HXUWFJFHSA-N 1 0 466.969 4.534 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2cccs2)[nH+]1 ZINC000045227059 563179914 /nfs/dbraw/zinc/17/99/14/563179914.db2.gz IKQHHHPKXQYWMR-DEOSSOPVSA-N 1 0 489.620 4.980 1 0 JJAFRO COc1cc2c(c(C[NH2+]CCCNc3cc(=O)c4ccccc4[nH]3)c1)N(C(=O)OC(C)(C)C)C[C@H]2C ZINC000045228029 563180348 /nfs/dbraw/zinc/18/03/48/563180348.db2.gz VOJSMALPGFTGOT-GOSISDBHSA-N 1 0 492.620 4.987 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045229234 563180670 /nfs/dbraw/zinc/18/06/70/563180670.db2.gz SNCYMROYHMKNFS-LJQANCHMSA-N 1 0 471.580 4.858 1 0 JJAFRO O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@@H]1C[N@H+]1CC[C@H](O)C1 ZINC000045229972 563181061 /nfs/dbraw/zinc/18/10/61/563181061.db2.gz TTZSQLGGZAEPDK-FTJBHMTQSA-N 1 0 480.612 4.958 1 0 JJAFRO Cc1cccc(CNc2nc(N[C@@H](CC(C)C)C(=O)NCCOc3ccccc3)cc(C)[nH+]2)c1 ZINC000045231259 563181463 /nfs/dbraw/zinc/18/14/63/563181463.db2.gz OEXOFGSURVSDBE-DEOSSOPVSA-N 1 0 461.610 4.727 1 0 JJAFRO CCOC(=O)c1cc2cc(OCCC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1 ZINC000045253294 563182040 /nfs/dbraw/zinc/18/20/40/563182040.db2.gz KEOBPYSSOKMMOK-UHFFFAOYSA-N 1 0 475.511 4.955 1 0 JJAFRO CC1(C)CN2C(=[NH2+])N[C@@](c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1 ZINC000045254026 563182369 /nfs/dbraw/zinc/18/23/69/563182369.db2.gz TVENQKPJIUJCEH-DEOSSOPVSA-N 1 0 483.469 4.851 1 0 JJAFRO Cc1ccc2c(c1)nc(N1CC[NH+](C)CC1)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045254716 563182467 /nfs/dbraw/zinc/18/24/67/563182467.db2.gz JKXMHWLJTNPRNY-UHFFFAOYSA-N 1 0 484.579 4.694 1 0 JJAFRO Cc1ccc2[nH]c3c(c2c1)C[C@H](C(=O)NCCC(C)C)NC31CC[NH+](Cc2ccccc2)CC1 ZINC000045322258 563188443 /nfs/dbraw/zinc/18/84/43/563188443.db2.gz DOCUTWXWWANCQH-AREMUKBSSA-N 1 0 458.650 4.644 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000045324881 563189214 /nfs/dbraw/zinc/18/92/14/563189214.db2.gz GGJRPEPEPYWKFI-NRFANRHFSA-N 1 0 497.583 4.891 1 0 JJAFRO COc1cccc(CCc2ccccc2OCCCCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000045496908 563195952 /nfs/dbraw/zinc/19/59/52/563195952.db2.gz IWPZKLGRHSHYJD-UHFFFAOYSA-N 1 0 460.622 4.642 1 0 in-vitro JJAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(Nc3ccc(F)cc3)c2cc1OC ZINC000045498394 563196202 /nfs/dbraw/zinc/19/62/02/563196202.db2.gz CMIJJLIIEAXIKA-UHFFFAOYSA-N 1 0 451.546 4.594 1 0 JJAFRO O=c1ccc(-n2ccc3ccccc32)nn1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000045506581 563196493 /nfs/dbraw/zinc/19/64/93/563196493.db2.gz MKHSUBPUHSIMQZ-UHFFFAOYSA-N 1 0 495.549 4.808 1 0 in-vitro JJAFRO Clc1cccc(-c2nnc(NCCC[NH+]3CCN(c4ncccn4)CC3)c3cc4ccccn4c32)c1 ZINC000049071459 563201393 /nfs/dbraw/zinc/20/13/93/563201393.db2.gz JLJJZRMTFDPJJG-UHFFFAOYSA-N 1 0 499.022 4.617 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4cccc5cc(F)cnc54)CC3)CC2)c1 ZINC000049088477 563201709 /nfs/dbraw/zinc/20/17/09/563201709.db2.gz SZQKRDXJVBFLPC-UHFFFAOYSA-N 1 0 471.580 4.722 1 0 JJAFRO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc4ccc(C)nc43)CC2)cc(-c2ccccc2)n1C ZINC000058541034 563207128 /nfs/dbraw/zinc/20/71/28/563207128.db2.gz GYTRINPMPBZDFP-UHFFFAOYSA-N 1 0 481.644 4.799 1 0 JJAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2ccc(Cl)cc2c1C[NH2+]CCCn1ccnc1 ZINC000058541824 563207174 /nfs/dbraw/zinc/20/71/74/563207174.db2.gz HZRQFFCHIBHVPC-UHFFFAOYSA-N 1 0 455.949 4.608 1 0 JJAFRO CC(C)(C)NC(=O)Cn1c(=O)c2cc(OCCC[NH+]3CCCCC3)cn2cc1-c1cccc(Cl)c1 ZINC000058590444 563208037 /nfs/dbraw/zinc/20/80/37/563208037.db2.gz ZRSUSJWUZLWDOF-UHFFFAOYSA-N 1 0 499.055 4.591 1 0 JJAFRO CCCCN(C[C@@H]1CCCC[NH2+]1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000059901487 563209369 /nfs/dbraw/zinc/20/93/69/563209369.db2.gz BTLWPFJLVOSDJX-HNNXBMFYSA-N 1 0 470.454 4.953 1 0 JJAFRO CCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)c1 ZINC000061921160 563210912 /nfs/dbraw/zinc/21/09/12/563210912.db2.gz GXNHOKCOSSBTCW-JYFHCDHNSA-N 1 0 485.584 4.780 3 0 JJAFRO CCOC(=O)c1cccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)c1 ZINC000061921153 563210948 /nfs/dbraw/zinc/21/09/48/563210948.db2.gz NIHWGBDTUNCMLZ-WIOPSUGQSA-N 1 0 487.625 4.940 3 0 JJAFRO CC(=O)O[C@H]1C[C@H](C)C[NH2+][C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000118936872 571845055 /nfs/dbraw/zinc/84/50/55/571845055.db2.gz HQJSCXYJQVACQR-GPKCJUJCSA-N 1 0 473.698 4.908 1 0 endogenous,in-man JJAFRO CCOc1ccccc1CN1C(=O)c2ccccc2[C@H]1C(=O)NCCC[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000020686913 195205276 /nfs/dbraw/zinc/20/52/76/195205276.db2.gz OGFUFAPTRXGLBA-WOVHNISZSA-N 1 0 463.622 4.552 1 0 JJAFRO 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 560072753 /nfs/dbraw/zinc/07/27/53/560072753.db2.gz DKECYKRAQGTKGB-XCCYCNAUSA-N 1 0 479.617 4.708 1 0 biogenic,in-vitro JJAFRO Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(C[NH+](C)C)n3Cc3ccccc32)cn1 ZINC000000838559 562919293 /nfs/dbraw/zinc/91/92/93/562919293.db2.gz ZYEZQNYEPMBWQN-UHFFFAOYSA-N 1 0 497.574 4.853 1 0 JJAFRO c1ccc(N2CC[NH+](CCCN3CCc4c5ccccc5[nH]c4[C@H]3c3cccnc3)CC2)cc1 ZINC000001622991 562921656 /nfs/dbraw/zinc/92/16/56/562921656.db2.gz DBYIMKGTQOEJFO-GDLZYMKVSA-N 1 0 451.618 4.723 1 0 JJAFRO COCC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(/c2nc4ccccc4[nH]2)c2ccccc2)C(=O)N3)CC1 ZINC000003820438 562929254 /nfs/dbraw/zinc/92/92/54/562929254.db2.gz RWHCDDJSGYJEHN-DQSJHHFOSA-N 1 0 493.611 4.997 1 0 JJAFRO Cc1cc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)cc(C(F)(F)F)c1 ZINC000003831883 562929557 /nfs/dbraw/zinc/92/95/57/562929557.db2.gz KGJMNJQHRNGVAG-UHFFFAOYSA-N 1 0 480.490 4.936 1 0 JJAFRO CCc1cc(I)c2c(c1)[C@H]([NH2+]CCCNc1nc3ccccc3[nH]1)CCN2 ZINC000003927458 562930043 /nfs/dbraw/zinc/93/00/43/562930043.db2.gz PSLRCBFCLKIKOR-QGZVFWFLSA-N 1 0 475.378 4.678 1 0 JJAFRO COc1ccc2nccc([C@H]3CN(C4CC[NH+](Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1 ZINC000003948850 562930682 /nfs/dbraw/zinc/93/06/82/562930682.db2.gz CUWYXEKZVGDQDJ-AREMUKBSSA-N 1 0 456.546 4.883 1 0 JJAFRO COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCC[NH+]1CCC(C)CC1 ZINC000003987600 562931579 /nfs/dbraw/zinc/93/15/79/562931579.db2.gz JNLFLPPNFADZFN-UHFFFAOYSA-N 1 0 451.542 4.597 1 0 JJAFRO COc1ccc(CCNC(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC ZINC000004099241 562932358 /nfs/dbraw/zinc/93/23/58/562932358.db2.gz JWIFXVSSCMAOEP-JOCHJYFZSA-N 1 0 477.605 4.547 3 0 JJAFRO COCC(=O)N1CCC2(CC1)CC[NH+](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000004238007 562932812 /nfs/dbraw/zinc/93/28/12/562932812.db2.gz FNQQTZUVNWYBMZ-UHFFFAOYSA-N 1 0 452.439 4.575 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(ccc6ccccc56)c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000004394340 562933286 /nfs/dbraw/zinc/93/32/86/562933286.db2.gz BMCZHKNULBSZIC-UJLGHMMASA-N 1 0 464.565 4.726 1 0 JJAFRO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004793674 562933795 /nfs/dbraw/zinc/93/37/95/562933795.db2.gz OEFUPGKBEZGPPY-RRPNLBNLSA-N 1 0 474.649 4.717 3 0 JJAFRO CC(=O)N(c1ccccc1)C1(c2nnnn2C2CCCCC2)CC[NH+](Cc2ccccc2)CC1 ZINC000005941750 562935953 /nfs/dbraw/zinc/93/59/53/562935953.db2.gz JJAIFNATPYBRAI-UHFFFAOYSA-N 1 0 458.610 4.723 1 0 JJAFRO CC[NH+](CC)CCOCC[C@H]1CC[C@H]2[C@@H]3[C@H](C)Cc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C ZINC000006733285 562938257 /nfs/dbraw/zinc/93/82/57/562938257.db2.gz ASNNHMZDKNSENI-FYUXVVBBSA-N 1 0 492.726 4.736 1 0 JJAFRO Cc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(Cl)c4C)c3C3CC[NH2+]CC3)CC2)c1C ZINC000008595246 562943747 /nfs/dbraw/zinc/94/37/47/562943747.db2.gz PIFJBULJCRUURV-UHFFFAOYSA-N 1 0 492.067 4.880 1 0 JJAFRO CC(C)CCN1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000013448517 562964459 /nfs/dbraw/zinc/96/44/59/562964459.db2.gz ZMEQPYVPTDYEEM-UHFFFAOYSA-N 1 0 465.613 4.976 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc3c2cccc3O)c1 ZINC000013474331 562966726 /nfs/dbraw/zinc/96/67/26/562966726.db2.gz FNSOMJZQVMFVKY-UHFFFAOYSA-N 1 0 456.590 4.625 1 0 JJAFRO CN(C[C@@H](CC[NH+]1CCN(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000013479383 562967500 /nfs/dbraw/zinc/96/75/00/562967500.db2.gz XUUJYYZQRHZSHJ-XMMPIXPASA-N 1 0 498.092 4.957 1 0 JJAFRO CC(C)[NH+]1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1 ZINC000013489992 562969113 /nfs/dbraw/zinc/96/91/13/562969113.db2.gz KQUBTSBQLPIFSM-UHFFFAOYSA-N 1 0 466.585 4.746 1 0 JJAFRO COc1ccccc1N1CC[NH+](C2C[C@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@@H]3C2)CC1 ZINC000013526156 562971520 /nfs/dbraw/zinc/97/15/20/562971520.db2.gz IQWDNJHMRMQNHR-BINWOUKTSA-N 1 0 469.629 4.958 1 0 JJAFRO CN(C[C@H](CC[NH+]1CC(n2ccnc2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 ZINC000013534645 562972464 /nfs/dbraw/zinc/97/24/64/562972464.db2.gz XYMTYZDAWWKBMX-FQEVSTJZSA-N 1 0 457.405 4.993 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586510 562976632 /nfs/dbraw/zinc/97/66/32/562976632.db2.gz ALCLLRWUTXXWDO-XMMPIXPASA-N 1 0 465.638 4.580 1 0 JJAFRO COc1ccc(OC)c(N2CC[NH+](CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 ZINC000013586549 562976680 /nfs/dbraw/zinc/97/66/80/562976680.db2.gz HBXLJWDMQIUMDH-RUZDIDTESA-N 1 0 465.638 4.580 1 0 JJAFRO COc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643473 562980479 /nfs/dbraw/zinc/98/04/79/562980479.db2.gz GWDRNDFJJHXBAV-UHFFFAOYSA-N 1 0 486.399 4.981 1 0 JJAFRO CC[NH+](CC)CC[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc21 ZINC000013661204 562982240 /nfs/dbraw/zinc/98/22/40/562982240.db2.gz IGZDZDMKTPZFEN-SFHVURJKSA-N 1 0 485.577 4.700 3 0 JJAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)c1ccccc1[C@@H](O)c1ccccc1 ZINC000013679948 562984128 /nfs/dbraw/zinc/98/41/28/562984128.db2.gz XBDKDYYBHLUNSL-NDEPHWFRSA-N 1 0 454.614 4.868 1 0 JJAFRO CC(=O)Nc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1 ZINC000013740854 562986944 /nfs/dbraw/zinc/98/69/44/562986944.db2.gz NXTZIWVLIMODNI-UHFFFAOYSA-N 1 0 453.514 4.776 1 0 JJAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cc(Cl)cc(Cl)c1 ZINC000013747164 562988346 /nfs/dbraw/zinc/98/83/46/562988346.db2.gz BBNXODGVQYYUAP-UHFFFAOYSA-N 1 0 463.434 4.935 1 0 JJAFRO CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H]([NH+](C)C)c3ccccc32)cc1 ZINC000013758049 562988938 /nfs/dbraw/zinc/98/89/38/562988938.db2.gz GSXPIBHUQALRBD-RUZDIDTESA-N 1 0 470.573 4.941 1 0 JJAFRO 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 562993148 /nfs/dbraw/zinc/99/31/48/562993148.db2.gz BPBUZZRTGQJFRD-CALCHBBNSA-N 1 0 488.032 4.724 1 0 JJAFRO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2COc2ccccc21 ZINC000013820492 562997353 /nfs/dbraw/zinc/99/73/53/562997353.db2.gz WFBRTRANZRRTAH-MUUNZHRXSA-N 1 0 459.565 4.526 1 0 JJAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@@H]1c1ccc(Cl)cc1 ZINC000013827439 562998623 /nfs/dbraw/zinc/99/86/23/562998623.db2.gz OSXNNMPZCYFPLQ-DNQXCXABSA-N 1 0 455.938 4.907 1 0 JJAFRO CN(C[C@@H](c1cccc2c1OCO2)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1ccccc1Cl ZINC000013835156 563001318 /nfs/dbraw/zinc/00/13/18/563001318.db2.gz FXCOGDWCXOXCRA-VWLOTQADSA-N 1 0 498.067 4.761 1 0 JJAFRO CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(C[NH+](C)C)c4c3)c(Cl)c2)CC1 ZINC000013862556 563002981 /nfs/dbraw/zinc/00/29/81/563002981.db2.gz FLEDTAVZFHUYSW-WEVVVXLNSA-N 1 0 497.064 4.738 1 0 JJAFRO COc1cc(C(=O)N(CC[C@H]2CCC[N@@H+]2C)C/C(C)=C/c2ccccc2)cc(OC)c1OC ZINC000014191417 563005580 /nfs/dbraw/zinc/00/55/80/563005580.db2.gz PYZMBELGBYJDBI-VVMUCNELSA-N 1 0 452.595 4.742 1 0 JJAFRO COc1cc(OCCC[NH+]2CCCC2)cc2ncnc(Nc3c4c(ccc3Cl)OCO4)c21 ZINC000014949471 563006955 /nfs/dbraw/zinc/00/69/55/563006955.db2.gz OEXAHBHSLGZMRJ-UHFFFAOYSA-N 1 0 456.930 4.629 1 0 JJAFRO CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(N)=[NH2+])cc21 ZINC000014951030 563007216 /nfs/dbraw/zinc/00/72/16/563007216.db2.gz MGUKYFJLHMIZJP-LSWJPFSZSA-N 1 0 477.630 4.750 1 0 JJAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)c(C)c4)c3)cc12 ZINC000014961696 563008434 /nfs/dbraw/zinc/00/84/34/563008434.db2.gz FEYCHMPYFOYUSY-IBGZPJMESA-N 1 0 451.368 4.953 1 0 JJAFRO O[C@@H](C[NH2+]Cc1ccccc1OCc1ccccc1)c1cccc(I)c1 ZINC000014966790 563009344 /nfs/dbraw/zinc/00/93/44/563009344.db2.gz IFXGTDNEENMFTO-NRFANRHFSA-N 1 0 459.327 4.693 1 0 JJAFRO CC(=O)Nc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000014976014 563010330 /nfs/dbraw/zinc/01/03/30/563010330.db2.gz DFLMNRNLACOXKM-RUZDIDTESA-N 1 0 462.638 4.521 1 0 JJAFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=[NH+][C@H]1c1cccc(F)c1 ZINC000015937405 563012354 /nfs/dbraw/zinc/01/23/54/563012354.db2.gz UIMSXZLBMOIYCC-SANMLTNESA-N 1 0 473.548 4.984 3 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CC[N@@H+](C4CCCCC4)[C@H](C)C3)cc2)cc1 ZINC000022924594 563017379 /nfs/dbraw/zinc/01/73/79/563017379.db2.gz RSOCHPRSLOSOOO-NHCUHLMSSA-N 1 0 456.652 4.928 1 0 JJAFRO COc1ccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)cc1 ZINC000022926886 563017804 /nfs/dbraw/zinc/01/78/04/563017804.db2.gz FSEPNMHZPYCNIX-HXUWFJFHSA-N 1 0 462.434 4.896 1 0 JJAFRO O=C1CC[C@](CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1CCCCC1 ZINC000022927855 563017965 /nfs/dbraw/zinc/01/79/65/563017965.db2.gz DZHYOLLAEHGGIO-AREMUKBSSA-N 1 0 494.507 4.593 1 0 JJAFRO CNc1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CC[NH+](C)CC5)c4)nc3c2)ncn1 ZINC000023359489 563020120 /nfs/dbraw/zinc/02/01/20/563020120.db2.gz FKHQZLPZYPUSEY-UHFFFAOYSA-N 1 0 479.972 4.596 1 0 JJAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)n(Cc2ccccc2)n1 ZINC000026028313 563022130 /nfs/dbraw/zinc/02/21/30/563022130.db2.gz ALLKCRWXVNKFAO-UHFFFAOYSA-N 1 0 464.463 4.672 1 0 JJAFRO CC(=O)Nc1ccc(OC[C@H](O)C[NH2+][C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000026279790 563025382 /nfs/dbraw/zinc/02/53/82/563025382.db2.gz WNEIZOXOSDHMKM-HTAPYJJXSA-N 1 0 495.542 4.581 1 0 JJAFRO FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(C[NH2+][C@H]4C[C@H]4c4ccccc4)n3)nn21 ZINC000026499691 563029067 /nfs/dbraw/zinc/02/90/67/563029067.db2.gz IVYSDYCKRHRTJP-VXKWHMMOSA-N 1 0 490.489 4.916 1 0 JJAFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N)ncc2C1 ZINC000026645091 563031724 /nfs/dbraw/zinc/03/17/24/563031724.db2.gz KGMVEMHKBMNSJG-VWLOTQADSA-N 1 0 457.622 4.505 1 0 JJAFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(NC)ncc2C1 ZINC000026645101 563031753 /nfs/dbraw/zinc/03/17/53/563031753.db2.gz JQQWLXXUXOPSDP-SANMLTNESA-N 1 0 471.649 4.965 1 0 JJAFRO Oc1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000026655626 563032373 /nfs/dbraw/zinc/03/23/73/563032373.db2.gz GPCYFQNZUYGLEL-LJAQVGFWSA-N 1 0 472.585 4.743 1 0 JJAFRO CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@@H]2[NH+]1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660069 563032673 /nfs/dbraw/zinc/03/26/73/563032673.db2.gz AYQDRJYOATYGDZ-BDYUSTAISA-N 1 0 496.696 4.888 1 0 JJAFRO CSc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@@H]2[NH+]1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660075 563032753 /nfs/dbraw/zinc/03/27/53/563032753.db2.gz AYQDRJYOATYGDZ-VPUSJEBWSA-N 1 0 496.696 4.888 1 0 JJAFRO COc1ccccc1NC(=O)c1ccc(OCCC[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000026752606 563035333 /nfs/dbraw/zinc/03/53/33/563035333.db2.gz GTPPOFBCTHCHPX-UHFFFAOYSA-N 1 0 475.589 4.547 1 0 JJAFRO 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 563041401 /nfs/dbraw/zinc/04/14/01/563041401.db2.gz AYKWNXNCDKKHTE-WNRIYMGBSA-N 1 0 493.003 4.665 1 0 JJAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc21 ZINC000027519694 563044779 /nfs/dbraw/zinc/04/47/79/563044779.db2.gz ICPWQNURJPTVSL-MQKGHYHGSA-N 1 0 491.591 4.968 1 0 JJAFRO CCCN(C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554700 563046288 /nfs/dbraw/zinc/04/62/88/563046288.db2.gz IHLLICBOJJVCOZ-FQEVSTJZSA-N 1 0 459.030 4.797 1 0 JJAFRO O=C1CC[C@@](CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1CCCCC1 ZINC000027620973 563047230 /nfs/dbraw/zinc/04/72/30/563047230.db2.gz DZHYOLLAEHGGIO-SANMLTNESA-N 1 0 494.507 4.593 1 0 JJAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@H]([NH3+])Cc3c[nH]c4ccccc34)c2)cc2c1OCO2 ZINC000027624320 563047352 /nfs/dbraw/zinc/04/73/52/563047352.db2.gz RLFZBFAFJOTOBU-GIWCCYDRSA-N 1 0 485.540 4.593 1 0 JJAFRO O=C(/C=C/c1cccnc1)NCCCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000027648512 563048422 /nfs/dbraw/zinc/04/84/22/563048422.db2.gz JJHIAKYLUPUQOV-BVEXFFHSSA-N 1 0 472.608 4.538 1 0 JJAFRO Cc1cccc([C@@H](c2ccccc2)[NH+]2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 ZINC000027650111 563048511 /nfs/dbraw/zinc/04/85/11/563048511.db2.gz MCNPRCGENGYWJW-AJJDXVGUSA-N 1 0 468.645 4.707 1 0 JJAFRO Cc1c(Br)cccc1N1CC[NH+](CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 ZINC000027725666 563050457 /nfs/dbraw/zinc/05/04/57/563050457.db2.gz ARJMLCMQALAOFV-UHFFFAOYSA-N 1 0 472.427 4.623 1 0 JJAFRO COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735548 563050894 /nfs/dbraw/zinc/05/08/94/563050894.db2.gz CZUNSFMGZFHOTR-PMACEKPBSA-N 1 0 483.417 4.675 1 0 JJAFRO COc1cccc2c1CC[C@H]([NH+]1CCCC1)[C@H]2N(C)C(=O)COc1ccc(Cl)c(Cl)c1 ZINC000027855541 563051964 /nfs/dbraw/zinc/05/19/64/563051964.db2.gz BHQPELLILYFETK-URXFXBBRSA-N 1 0 463.405 4.991 1 0 JJAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCCc1csc3ccccc13)CC2 ZINC000028086940 563055509 /nfs/dbraw/zinc/05/55/09/563055509.db2.gz XBQXXZAIDXIILE-UHFFFAOYSA-N 1 0 466.647 4.800 1 0 JJAFRO Cc1ccc(Cl)c(O[C@@H](CC(C)C)[C@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028131003 563057327 /nfs/dbraw/zinc/05/73/27/563057327.db2.gz VYTBQMRFXSJOGU-NOZRDPDXSA-N 1 0 472.029 4.783 1 0 JJAFRO C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028336366 563059912 /nfs/dbraw/zinc/05/99/12/563059912.db2.gz WMGCLEIKLXKKON-HRFSGMKKSA-N 1 0 456.590 4.857 1 0 JJAFRO CCNC(=O)c1ccc(C(c2cccc(NC(C)=O)c2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2cnc[nH]2)cc1 ZINC000028456128 563064069 /nfs/dbraw/zinc/06/40/69/563064069.db2.gz WVBJPZMHENFGRA-MKPDMIMOSA-N 1 0 483.616 4.747 1 0 JJAFRO COc1ccccc1C(=O)Nc1ccccc1NC(=O)OCC1CCN(c2cc[nH+]cc2)CC1 ZINC000028522362 563066548 /nfs/dbraw/zinc/06/65/48/563066548.db2.gz VAUHXNFIXGXZDW-UHFFFAOYSA-N 1 0 460.534 4.808 1 0 JJAFRO CC(C)Oc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CC[NH+]2CC3)c1 ZINC000028523466 563066883 /nfs/dbraw/zinc/06/68/83/563066883.db2.gz CARRWJUSEIIVSB-FGZHOGPDSA-N 1 0 474.399 4.885 1 0 JJAFRO NC(=O)C1CC[NH+](CCn2ncc3cc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)CC1 ZINC000028525166 563067429 /nfs/dbraw/zinc/06/74/29/563067429.db2.gz KIOITPZEEHNURK-UHFFFAOYSA-N 1 0 498.587 4.670 1 0 JJAFRO COc1ccc(C[NH2+]C2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc21 ZINC000028565785 563069453 /nfs/dbraw/zinc/06/94/53/563069453.db2.gz BRCMHIOVMHJPCL-UHFFFAOYSA-N 1 0 465.504 4.924 1 0 JJAFRO CC(C)(C)OC(=O)NC1(C(=O)NCCC[NH+]2CCC3(CCc4ccccc43)CC2)CCCCC1 ZINC000028569282 563070405 /nfs/dbraw/zinc/07/04/05/563070405.db2.gz HQTWMYBMGBATLF-UHFFFAOYSA-N 1 0 469.670 4.700 1 0 JJAFRO Cc1cccc(NC(=O)Nc2ccc(-c3ccc(C[NH+]4CCN(C)CC4)c4[nH]nc(N)c43)cc2)c1 ZINC000028604310 563071525 /nfs/dbraw/zinc/07/15/25/563071525.db2.gz ZWLPFMJOMZEBOD-UHFFFAOYSA-N 1 0 469.593 4.512 1 0 JJAFRO CN1CC[NH+](Cc2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1 ZINC000028879204 563084651 /nfs/dbraw/zinc/08/46/51/563084651.db2.gz IYUXAJHPXXWFQO-DEOSSOPVSA-N 1 0 483.616 4.895 1 0 JJAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CCC[NH2+]C6)c45)ccc32)c1 ZINC000028901099 563086114 /nfs/dbraw/zinc/08/61/14/563086114.db2.gz APCFVCIEZAMJBU-FQEVSTJZSA-N 1 0 485.567 4.526 1 0 JJAFRO C[C@@H]([C@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952116 563087402 /nfs/dbraw/zinc/08/74/02/563087402.db2.gz PYYPZMAUJKZZBD-LGGPFLRQSA-N 1 0 486.612 4.556 1 0 JJAFRO C[C@H]([C@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952118 563087406 /nfs/dbraw/zinc/08/74/06/563087406.db2.gz PYYPZMAUJKZZBD-PBBNMVCDSA-N 1 0 486.612 4.556 1 0 JJAFRO CC(C)(C)OC(=O)N[C@@H](C[NH2+][C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O)Cc1ccccc1 ZINC000028952686 563087634 /nfs/dbraw/zinc/08/76/34/563087634.db2.gz RRGBUCHXXDEITC-NHCUHLMSSA-N 1 0 491.554 4.622 1 0 JJAFRO CC[C@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@@H+]1C ZINC000028953890 563088115 /nfs/dbraw/zinc/08/81/15/563088115.db2.gz SIDVBQDFMHLOEZ-CPJSRVTESA-N 1 0 475.637 4.723 1 0 JJAFRO Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)N3CCC(C[NH+]4CCCCC4)CC3)c3ccccc3)ccc12 ZINC000028957285 563088441 /nfs/dbraw/zinc/08/84/41/563088441.db2.gz ZSKBHMSNEYMOCJ-HHHXNRCGSA-N 1 0 472.633 4.672 1 0 JJAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)NC(C)(C)C)n1 ZINC000028963779 563089215 /nfs/dbraw/zinc/08/92/15/563089215.db2.gz ABEIXLKRILHYRC-UHFFFAOYSA-N 1 0 461.545 4.579 1 0 JJAFRO CC(=O)N1CCC(C[NH+]2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 ZINC000028979812 563090425 /nfs/dbraw/zinc/09/04/25/563090425.db2.gz PTFUNZGOMIDWBC-UHFFFAOYSA-N 1 0 494.480 4.569 1 0 JJAFRO O=C(N[C@@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21)c1ccco1 ZINC000029038685 563090849 /nfs/dbraw/zinc/09/08/49/563090849.db2.gz XBIPCIFARHCNNE-HSZRJFAPSA-N 1 0 472.614 4.671 1 0 JJAFRO O=C(Nc1cc(F)cc(F)c1)N1CCC([C@H](CO)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000029043992 563092089 /nfs/dbraw/zinc/09/20/89/563092089.db2.gz DINNFEXHBMOOCR-SANMLTNESA-N 1 0 482.575 4.931 1 0 JJAFRO O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1 ZINC000029045284 563092341 /nfs/dbraw/zinc/09/23/41/563092341.db2.gz PHGQFDGZFPQJNG-DVECYGJZSA-N 1 0 499.442 4.574 1 0 JJAFRO C[C@H]1C[C@@H]([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125364 563094697 /nfs/dbraw/zinc/09/46/97/563094697.db2.gz MMWTVPRHOYOBHN-PXNSSMCTSA-N 1 0 483.461 4.519 1 0 JJAFRO CC(C)(C)c1ccc(C2(O)CC[NH+](C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1 ZINC000029125682 563094936 /nfs/dbraw/zinc/09/49/36/563094936.db2.gz RQTRKHHFNBAKTR-UHFFFAOYSA-N 1 0 491.097 4.774 1 0 JJAFRO Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc[nH+]1 ZINC000029132784 563097461 /nfs/dbraw/zinc/09/74/61/563097461.db2.gz XZDOAXHOVGFCJH-UHFFFAOYSA-N 1 0 492.066 4.549 1 0 JJAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+]2CC(c3ccccc3)(c3ccccc3)C[C@@H]2C1 ZINC000029462375 563103851 /nfs/dbraw/zinc/10/38/51/563103851.db2.gz FKDOUOQXDBGJMU-VXKWHMMOSA-N 1 0 476.020 4.884 1 0 JJAFRO O=C1NCN(c2ccccc2)C12CC[NH+](CCCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2 ZINC000029484346 563105502 /nfs/dbraw/zinc/10/55/02/563105502.db2.gz CYWWKZIFXRGVMR-UHFFFAOYSA-N 1 0 476.571 4.922 1 0 JJAFRO N=C(Nc1ccc(Cl)cc1)Nc1nc(NCCC[NH+]2CCCC2)nc(C(Cl)(Cl)Cl)n1 ZINC000029569051 563107647 /nfs/dbraw/zinc/10/76/47/563107647.db2.gz TTYQDUHUVDFCQA-UHFFFAOYSA-N 1 0 492.242 4.708 1 0 JJAFRO O=C(COC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC[NH+](CCCc2ccccc2)CC1 ZINC000031905809 563109058 /nfs/dbraw/zinc/10/90/58/563109058.db2.gz MBJPDUCRDYFBEN-UHFFFAOYSA-N 1 0 464.556 4.848 1 0 JJAFRO CC(C)C[C@H]1NC(=O)C2(CC[NH+](Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O ZINC000034252193 563112828 /nfs/dbraw/zinc/11/28/28/563112828.db2.gz DFTIVEDQZSJGFD-AREMUKBSSA-N 1 0 477.649 4.843 1 0 JJAFRO CC(C)[NH+]1CCC(C(=O)Nc2c(O)cc(Br)cc2C(=O)Nc2ccc(Cl)cn2)CC1 ZINC000034250665 563112840 /nfs/dbraw/zinc/11/28/40/563112840.db2.gz MXSUKUHNZNKHBL-UHFFFAOYSA-N 1 0 495.805 4.514 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C ZINC000034481396 563113733 /nfs/dbraw/zinc/11/37/33/563113733.db2.gz MLHRKLZCJRKSHO-UTKZUKDTSA-N 1 0 463.529 4.553 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C ZINC000034587425 563113855 /nfs/dbraw/zinc/11/38/55/563113855.db2.gz BYFBIHGWAJPFIB-YCRPNKLZSA-N 1 0 481.519 4.692 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801038 563115440 /nfs/dbraw/zinc/11/54/40/563115440.db2.gz LLOLAUBGIFBYRO-IBGZPJMESA-N 1 0 453.533 4.583 1 0 JJAFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCC[NH+]1CCCC1)c1ccccc1 ZINC000034804166 563116446 /nfs/dbraw/zinc/11/64/46/563116446.db2.gz ILRUSZMEABXELI-FQEVSTJZSA-N 1 0 473.461 4.767 1 0 JJAFRO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[N@@H+]1CC[C@@H](Oc2cccc(O)c2)C1 ZINC000034984451 563117729 /nfs/dbraw/zinc/11/77/29/563117729.db2.gz OGDKFVQZFIMTCJ-AREMUKBSSA-N 1 0 458.602 4.876 1 0 JJAFRO C[C@H](Nc1c(-c2c(F)cc(CCCC[NH+](C)C)cc2F)c(Cl)nc2ncnn21)C(F)(F)F ZINC000035090925 563119115 /nfs/dbraw/zinc/11/91/15/563119115.db2.gz SCUBGTBLFXCHHE-NSHDSACASA-N 1 0 476.881 4.970 1 0 JJAFRO O=c1ccn(CCCCCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035833275 563120597 /nfs/dbraw/zinc/12/05/97/563120597.db2.gz VSXSPOQXSWUNCD-UHFFFAOYSA-N 1 0 453.586 4.679 1 0 JJAFRO Cc1nc2ccccc2n1C1C[C@@H]2COC[C@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1 ZINC000035952745 563121560 /nfs/dbraw/zinc/12/15/60/563121560.db2.gz PIYDNEWDZZFKKO-VGPBXHGJSA-N 1 0 472.633 4.797 1 0 JJAFRO CC(C)(C)[NH2+]Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000036161373 563123019 /nfs/dbraw/zinc/12/30/19/563123019.db2.gz CCIFTGGLGDFHPB-JYFHCDHNSA-N 1 0 497.705 4.702 1 0 JJAFRO CN(C)C(=O)[C@@H]1[NH2+][C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1 ZINC000036184584 563123647 /nfs/dbraw/zinc/12/36/47/563123647.db2.gz XUULIKWQEKBINA-QDMVCWPOSA-N 1 0 492.422 4.971 1 0 JJAFRO COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@H]([NH+](C)C)C4)nc2)c3=O)c(OC)c1 ZINC000036351544 563126996 /nfs/dbraw/zinc/12/69/96/563126996.db2.gz GKPJZNHYWYKZSB-FQEVSTJZSA-N 1 0 471.557 4.680 1 0 JJAFRO O=C1NC[C@H](c2ccc(F)cc2)C12CC[NH+]([C@@H]1CCCC[C@]1(O)c1ccc(C(F)(F)F)cc1)CC2 ZINC000038147522 563131828 /nfs/dbraw/zinc/13/18/28/563131828.db2.gz RJCOLWKHVTYCRE-PLXFJCCSSA-N 1 0 490.541 4.971 1 0 JJAFRO 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 563132390 /nfs/dbraw/zinc/13/23/90/563132390.db2.gz IZLUVSQTZJGTNY-KZTGRRRASA-N 1 0 452.639 4.861 1 0 JJAFRO COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C[NH+](C)C)CC4)cc2)CC3)cc1 ZINC000038576901 563135115 /nfs/dbraw/zinc/13/51/15/563135115.db2.gz VQMGEUANONTLHB-UHFFFAOYSA-N 1 0 484.522 4.696 1 0 JJAFRO C[NH+](C)CC(C)(C)CNC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1 ZINC000039267502 563136557 /nfs/dbraw/zinc/13/65/57/563136557.db2.gz KHSVPMNKKAXDNW-UHFFFAOYSA-N 1 0 475.622 4.891 1 0 JJAFRO C[NH+]1CCC(NC(=O)c2cccc(Nc3cc(Nc4cccc(Br)c4)ncn3)c2)CC1 ZINC000039301348 563136643 /nfs/dbraw/zinc/13/66/43/563136643.db2.gz DEHZTYPWDZBYNC-UHFFFAOYSA-N 1 0 481.398 4.550 1 0 JJAFRO CCC[N@H+](C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1 ZINC000040394291 563138665 /nfs/dbraw/zinc/13/86/65/563138665.db2.gz XIRBBABZYUQIMH-QFIPXVFZSA-N 1 0 461.614 4.529 1 0 JJAFRO COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040403723 563139779 /nfs/dbraw/zinc/13/97/79/563139779.db2.gz CNRASBPTPOATLU-CTZUUEIXSA-N 1 0 482.624 4.685 1 0 JJAFRO C[N@@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413729 563141175 /nfs/dbraw/zinc/14/11/75/563141175.db2.gz XWVPAMSXCIHGDF-ROUUACIJSA-N 1 0 482.839 4.734 1 0 JJAFRO Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CCCCC2)CC[C@]314 ZINC000040449677 563143948 /nfs/dbraw/zinc/14/39/48/563143948.db2.gz BUCQPZTYYWJXTA-HYJYBNJOSA-N 1 0 456.586 4.743 1 0 JJAFRO NC(=O)N1CCC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040827924 563148845 /nfs/dbraw/zinc/14/88/45/563148845.db2.gz NGZFECHQBATTIB-DEOSSOPVSA-N 1 0 456.428 4.774 1 0 JJAFRO Oc1cccc2c1C[C@@H]1CCC[N@H+](CCN3CCN(c4cccc(Cl)c4Cl)CC3)[C@H]1C2 ZINC000040847887 563149430 /nfs/dbraw/zinc/14/94/30/563149430.db2.gz FGHCYRVZNIWGCZ-CVDCTZTESA-N 1 0 460.449 4.700 1 0 JJAFRO Cc1cc(C2CC[NH+](C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21 ZINC000040865718 563150997 /nfs/dbraw/zinc/15/09/97/563150997.db2.gz RNSWXWFQTKBNOT-HSZRJFAPSA-N 1 0 492.023 4.835 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCOc2ccc([C@H]3CN4C=CSC4=N3)cc2)CC1 ZINC000040872750 563151505 /nfs/dbraw/zinc/15/15/05/563151505.db2.gz PTUNPPZTSHFJHC-HSZRJFAPSA-N 1 0 464.635 4.607 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)nc2)cc1 ZINC000040892066 563153284 /nfs/dbraw/zinc/15/32/84/563153284.db2.gz NKBNQXYTCGESSO-UHFFFAOYSA-N 1 0 456.333 4.780 1 0 JJAFRO C[NH2+][C@@H]1CCN(c2ccc(-n3ccc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1 ZINC000040894449 563153620 /nfs/dbraw/zinc/15/36/20/563153620.db2.gz VFIWBFWFIJFCCD-GOSISDBHSA-N 1 0 470.520 4.931 1 0 JJAFRO C[NH2+]C[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040895341 563153747 /nfs/dbraw/zinc/15/37/47/563153747.db2.gz WKQCDXUGFQSMAF-KRWDZBQOSA-N 1 0 455.381 4.744 1 0 JJAFRO CSc1ccc(NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 ZINC000040899311 563154506 /nfs/dbraw/zinc/15/45/06/563154506.db2.gz RJXJUTUCDWNMMO-UHFFFAOYSA-N 1 0 467.982 4.848 1 0 JJAFRO COCCCN(Cc1ccccc1-c1ccc(C[NH+]2CCN(C)CC2)cc1)C(=O)Cc1ccccc1 ZINC000040901048 563154740 /nfs/dbraw/zinc/15/47/40/563154740.db2.gz OHQXAECFYLQFIR-UHFFFAOYSA-N 1 0 485.672 4.709 1 0 JJAFRO CC(C)(C)OC(=O)N[C@@H](CNc1cc(=O)c2ccccc2[nH]1)C[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000040915515 563155476 /nfs/dbraw/zinc/15/54/76/563155476.db2.gz UYYADWCAQONHOS-MRXNPFEDSA-N 1 0 491.419 4.930 1 0 JJAFRO CCCC[N@H+](Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918820 563156376 /nfs/dbraw/zinc/15/63/76/563156376.db2.gz NSJSKUPUYUFOTI-JOCHJYFZSA-N 1 0 479.369 4.509 1 0 JJAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC[C@@H]7C=COC7=C6)ccc54)nc32)CC1 ZINC000040935221 563157634 /nfs/dbraw/zinc/15/76/34/563157634.db2.gz VENFRXLUNURMMX-QGZVFWFLSA-N 1 0 450.546 4.689 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3cccc(F)c31)CC1CC1)CO2 ZINC000040937031 563158203 /nfs/dbraw/zinc/15/82/03/563158203.db2.gz CDFCDFGLNNVGET-IBGZPJMESA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO CCNC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040939589 563158770 /nfs/dbraw/zinc/15/87/70/563158770.db2.gz QBSITFVJIIPBDQ-HXUWFJFHSA-N 1 0 467.560 4.987 1 0 in-vitro JJAFRO COC(=O)C1CC[NH+](CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040975424 563161993 /nfs/dbraw/zinc/16/19/93/563161993.db2.gz RMQURPVWFQWESL-UHFFFAOYSA-N 1 0 488.563 4.881 1 0 JJAFRO O=c1ccc(-n2ccc3ccccc32)nn1CCCCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000040977429 563162303 /nfs/dbraw/zinc/16/23/03/563162303.db2.gz UMWIFRJPHFCJQA-UHFFFAOYSA-N 1 0 476.024 4.833 1 0 JJAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(Cc6ccccc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000042889265 563163465 /nfs/dbraw/zinc/16/34/65/563163465.db2.gz IQUUUIAZJSGZKO-WQXPEFPKSA-N 1 0 466.710 4.547 1 0 JJAFRO Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043060658 563165743 /nfs/dbraw/zinc/16/57/43/563165743.db2.gz NFPOOECEWLXAAQ-SFHVURJKSA-N 1 0 457.920 4.699 1 0 JJAFRO Cc1c2c(ccc1O)n(-c1ccccc1)c(Cc1cccc(F)c1C)c2C(=O)N1CC[NH2+]CC1 ZINC000043206831 563168867 /nfs/dbraw/zinc/16/88/67/563168867.db2.gz LWFGTVRNQYOUHL-UHFFFAOYSA-N 1 0 457.549 4.728 1 0 in-vitro JJAFRO Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NC3CCCC3)nc21 ZINC000045168358 563173626 /nfs/dbraw/zinc/17/36/26/563173626.db2.gz JWRDBYNHFBCRDF-XMMPIXPASA-N 1 0 454.578 4.868 1 0 JJAFRO CN1CCC([N@H+](Cc2ccc(N3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)nc2)C2CC2)CC1 ZINC000045168398 563173691 /nfs/dbraw/zinc/17/36/91/563173691.db2.gz JECANNGFEFOKEE-UHFFFAOYSA-N 1 0 493.099 4.597 1 0 JJAFRO CCOc1ccc(NC(=O)c2ccc(C[N@@H+]3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045189498 563175175 /nfs/dbraw/zinc/17/51/75/563175175.db2.gz ACOITCISEHYNEA-UHFFFAOYSA-N 1 0 459.590 4.751 1 0 JJAFRO O=C(Nc1cccc(CN2CCC[N@@H+](Cc3ccc(O)cc3)CC2)c1)c1cc(F)cc(F)c1 ZINC000045193298 563176670 /nfs/dbraw/zinc/17/66/70/563176670.db2.gz IBNRYRZHCBFSCY-UHFFFAOYSA-N 1 0 451.517 4.631 1 0 JJAFRO 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 563176769 /nfs/dbraw/zinc/17/67/69/563176769.db2.gz PCBUCYJGAZFAEG-ZSYDWCBBSA-N 1 0 479.452 4.549 1 0 JJAFRO COc1ccc(C[N@@H+]2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl ZINC000045194784 563177308 /nfs/dbraw/zinc/17/73/08/563177308.db2.gz HSDQGCQDDMYHRS-FQEVSTJZSA-N 1 0 466.969 4.534 1 0 JJAFRO Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045195172 563177475 /nfs/dbraw/zinc/17/74/75/563177475.db2.gz QRXJOWXINYRTDY-NRFANRHFSA-N 1 0 455.603 4.783 1 0 JJAFRO Cc1cccc2c3c([nH]c21)C1(CC[NH+](CCc2ccccc2)CC1)N[C@@H](C(=O)NCc1ccccc1)C3 ZINC000045201073 563177966 /nfs/dbraw/zinc/17/79/66/563177966.db2.gz JNCRAEASMCWGBC-MUUNZHRXSA-N 1 0 492.667 4.841 1 0 JJAFRO O=C(NCc1ccc(Cl)cc1)c1ccc(C[N@H+]2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045202514 563178688 /nfs/dbraw/zinc/17/86/88/563178688.db2.gz RJBZFUVXLROVEV-UHFFFAOYSA-N 1 0 464.009 4.684 1 0 JJAFRO CC(C)C[C@H](C)NC(=O)[C@@H]1Cc2c3cc(F)ccc3[nH]c2C2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000045202828 563179014 /nfs/dbraw/zinc/17/90/14/563179014.db2.gz WTGIXBQJKVQYBC-FNZWTVRRSA-N 1 0 476.640 4.863 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 ZINC000045210964 563179469 /nfs/dbraw/zinc/17/94/69/563179469.db2.gz ZAOCKMYTBVSBCS-IBGZPJMESA-N 1 0 471.580 4.858 1 0 JJAFRO COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC([NH2+]C2CC2)CC1 ZINC000045226650 563179810 /nfs/dbraw/zinc/17/98/10/563179810.db2.gz SVLKVJXUPGSVSN-IZZDOVSWSA-N 1 0 470.013 4.596 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2ccccc2)[nH+]1 ZINC000045229199 563180638 /nfs/dbraw/zinc/18/06/38/563180638.db2.gz ZGJXWGSKBWHPSC-MHZLTWQESA-N 1 0 479.628 4.822 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045230715 563181237 /nfs/dbraw/zinc/18/12/37/563181237.db2.gz UCFOPVZKMXSJCA-HXUWFJFHSA-N 1 0 453.590 4.719 1 0 JJAFRO C[C@](O)(c1ccc(C[NH+]2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045260381 563183199 /nfs/dbraw/zinc/18/31/99/563183199.db2.gz FZEMPTLYQJKICO-VWLOTQADSA-N 1 0 454.492 4.776 1 0 JJAFRO c1cc2ccc(-c3nc4c(cnn4C4CC[NH+](Cc5ccccc5)CC4)c(N4CCOCC4)n3)cc2[nH]1 ZINC000045287136 563184123 /nfs/dbraw/zinc/18/41/23/563184123.db2.gz GCTIWFHZCUZAKE-UHFFFAOYSA-N 1 0 493.615 4.648 1 0 JJAFRO Clc1ccc([C@H]2[NH+]=C(N3CCN(c4ccccn4)CC3)NC3=C2CCc2ccccc23)cc1 ZINC000045299529 563185396 /nfs/dbraw/zinc/18/53/96/563185396.db2.gz MSNNRYGNMIHBPM-RUZDIDTESA-N 1 0 455.993 4.915 1 0 JJAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 ZINC000045302803 563186706 /nfs/dbraw/zinc/18/67/06/563186706.db2.gz DIYCGXJLURKRGO-SANMLTNESA-N 1 0 464.997 4.666 1 0 JJAFRO c1cc2cccc(-c3nc4c(cnn4C4CC[NH+](Cc5ccccc5)CC4)c(N4CCOCC4)n3)c2[nH]1 ZINC000045317869 563187644 /nfs/dbraw/zinc/18/76/44/563187644.db2.gz PVAUGYXKAQYNAV-UHFFFAOYSA-N 1 0 493.615 4.648 1 0 JJAFRO O=C(c1ccncc1)N1CCC2(CC1)CC[NH+](Cc1ccccc1OC(F)(F)C(F)F)CC2 ZINC000045318879 563187850 /nfs/dbraw/zinc/18/78/50/563187850.db2.gz ZQYTURKIACTXPU-UHFFFAOYSA-N 1 0 465.491 4.837 1 0 JJAFRO Cc1cccc2[nH]c(-c3ccc(-c4cccc(C[NH2+]CCNC(=O)c5ccnn5C)c4)s3)nc21 ZINC000045334878 563189749 /nfs/dbraw/zinc/18/97/49/563189749.db2.gz PKAYYGYPMRLYON-UHFFFAOYSA-N 1 0 470.602 4.520 1 0 JJAFRO Cc1[nH]nc2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c(N)nc3-c3ccoc3C)cc12 ZINC000045340157 563191254 /nfs/dbraw/zinc/19/12/54/563191254.db2.gz NANAONFNJKBZQE-IBGZPJMESA-N 1 0 493.571 4.909 1 0 JJAFRO FC(F)(F)c1nc2c(cccc2N2CC[NH+](CCCOc3cccc4[nH]c(=S)[nH]c43)CC2)[nH]1 ZINC000045495577 563195647 /nfs/dbraw/zinc/19/56/47/563195647.db2.gz BVRSVBDDYFIPRX-UHFFFAOYSA-N 1 0 476.528 4.712 1 0 JJAFRO C[NH+](C)CCOC(=O)NC[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000049034745 563198539 /nfs/dbraw/zinc/19/85/39/563198539.db2.gz DCGYVRVLSXNNQA-FUKQBSRTSA-N 1 0 477.527 4.996 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C ZINC000049785853 563203853 /nfs/dbraw/zinc/20/38/53/563203853.db2.gz VLGWIPCXNBQWLT-BTYIYWSLSA-N 1 0 481.519 4.692 1 0 JJAFRO COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccn1)CCc1cc2c(cc1-3)OCO2 ZINC000049802845 563204091 /nfs/dbraw/zinc/20/40/91/563204091.db2.gz MZPIENUCQFUDBE-UHFFFAOYSA-N 1 0 471.533 4.721 1 0 in-vivo JJAFRO COc1ccc(NC(=O)NC2CCC([NH+]3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1 ZINC000053021603 563204967 /nfs/dbraw/zinc/20/49/67/563204967.db2.gz HZACYYQCKLSFDB-UHFFFAOYSA-N 1 0 496.652 4.746 1 0 JJAFRO CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1 ZINC000058506642 563206775 /nfs/dbraw/zinc/20/67/75/563206775.db2.gz WXIPBSOPCYLJTO-UHFFFAOYSA-N 1 0 488.632 4.982 1 0 JJAFRO COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCCCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000058534414 563206931 /nfs/dbraw/zinc/20/69/31/563206931.db2.gz MDSHXUNGGPYAOM-UHSDMLCYSA-N 1 0 491.672 4.507 1 0 JJAFRO CCCn1c(C)c(C(=O)NCCC[NH+]2CCN(c3ccccc3OC)CC2)cc1-c1ccccc1 ZINC000058538422 563207022 /nfs/dbraw/zinc/20/70/22/563207022.db2.gz LXGOBFZKOTZTKI-UHFFFAOYSA-N 1 0 474.649 4.824 1 0 JJAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000058635381 563208499 /nfs/dbraw/zinc/20/84/99/563208499.db2.gz GFAFVTUFNWNKLJ-PKTZIBPZSA-N 1 0 477.026 4.802 1 0 JJAFRO O=c1cc(-c2ccc(OC(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CC[NH+]2CCCC2)c1 ZINC000059081592 563208849 /nfs/dbraw/zinc/20/88/49/563208849.db2.gz VDVLWPLCWZWLLF-UHFFFAOYSA-N 1 0 468.479 4.849 1 0 JJAFRO CC(=O)Nc1cc(-c2cccc(C(=O)NCC[NH+](C)C)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 ZINC000061904046 563210168 /nfs/dbraw/zinc/21/01/68/563210168.db2.gz BVPSMMMTTVADTG-UHFFFAOYSA-N 1 0 493.970 4.711 3 0 JJAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1 ZINC000061908482 563210752 /nfs/dbraw/zinc/21/07/52/563210752.db2.gz RZOHPABQGJVBAL-UHFFFAOYSA-N 1 0 495.505 4.547 3 0 JJAFRO COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC ZINC000049066783 581097360 /nfs/dbraw/zinc/09/73/60/581097360.db2.gz CSIZOJIMVWNMST-UHFFFAOYSA-N 1 0 489.547 4.961 1 0 JJAFRO 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 560047906 /nfs/dbraw/zinc/04/79/06/560047906.db2.gz ZJZZCSLJPWOLEJ-KKKQVGIFSA-N 1 0 487.725 4.805 1 0 biogenic,in-vitro JJAFRO 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 560072849 /nfs/dbraw/zinc/07/28/49/560072849.db2.gz HMOUHSVZBKUVCE-ZYKMYTFUSA-N 1 0 479.617 4.598 1 0 biogenic,in-vitro JJAFRO O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@H]1CC[NH+]1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000006013376 560204280 /nfs/dbraw/zinc/20/42/80/560204280.db2.gz QEGMGDYIJDZJCI-NRFANRHFSA-N 1 0 488.053 4.908 1 0 in-vitro JJAFRO O=S1(=O)c2cccc3cccc(c23)N1CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000000587497 562918077 /nfs/dbraw/zinc/91/80/77/562918077.db2.gz AEXVRZSWDPHQBS-UHFFFAOYSA-N 1 0 463.578 4.924 1 0 JJAFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2NC(=O)Nc1ccccc1Cl ZINC000000590368 562918145 /nfs/dbraw/zinc/91/81/45/562918145.db2.gz QOMARQDBZZUNGF-UHFFFAOYSA-N 1 0 455.946 4.656 1 0 JJAFRO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2[nH+]ccc(N3CC[NH+](C)CC3)c2c1 ZINC000001494077 562920425 /nfs/dbraw/zinc/92/04/25/562920425.db2.gz WFMXGGGKNJIUGJ-UHFFFAOYSA-N 1 0 487.050 4.964 1 0 JJAFRO CN1Cc2ccccc2[C@@H](c2ccc(F)cc2F)[NH+]=C1CCc1ccc(NS(C)(=O)=O)cc1 ZINC000003805434 562928467 /nfs/dbraw/zinc/92/84/67/562928467.db2.gz DZEIWSBKZLSWGF-VWLOTQADSA-N 1 0 469.557 4.902 1 0 JJAFRO COc1cc(N2C(=O)c3ccc(Nc4ccccc4)cc3C2=O)ccc1OCC[NH+]1CCCC1 ZINC000003815929 562928879 /nfs/dbraw/zinc/92/88/79/562928879.db2.gz VLXYEPPEMAMNJR-UHFFFAOYSA-N 1 0 457.530 4.714 1 0 JJAFRO COc1cccc2c1cc(C(=O)N[C@@H](c1ccccc1)c1ccncc1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000003831852 562929473 /nfs/dbraw/zinc/92/94/73/562929473.db2.gz OKUKUPFPZWOTSG-NDEPHWFRSA-N 1 0 489.579 4.897 1 0 JJAFRO CN1Cc2ccccc2[C@H](c2ccc(F)cc2F)[NH+]=C1CCc1ccc(NS(C)(=O)=O)cc1 ZINC000006076078 562936809 /nfs/dbraw/zinc/93/68/09/562936809.db2.gz DZEIWSBKZLSWGF-RUZDIDTESA-N 1 0 469.557 4.902 1 0 JJAFRO Cc1cc2sc(N3CCC(C(=O)NCCCN4CCC([NH+]5CCCCC5)CC4)CC3)nc2c(C)c1 ZINC000009848263 562956959 /nfs/dbraw/zinc/95/69/59/562956959.db2.gz ILZUZHCKWZMMBI-UHFFFAOYSA-N 1 0 497.753 4.586 1 0 JJAFRO CC[C@]1(C2CC[NH+](Cc3cccc4ccccc43)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000011911228 562957894 /nfs/dbraw/zinc/95/78/94/562957894.db2.gz RBKMAELJUUJQNM-GDLZYMKVSA-N 1 0 485.584 4.681 1 0 JJAFRO Cc1nc2sccn2c1CN1CCOc2ccc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2C1 ZINC000011970955 562958017 /nfs/dbraw/zinc/95/80/17/562958017.db2.gz AHHPZFSLYDUQKZ-UHFFFAOYSA-N 1 0 491.636 4.560 1 0 JJAFRO COc1cccc(-n2c(SC)nnc2C2CC[NH+](Cc3nc4ccccc4s3)CC2)c1 ZINC000012047474 562958903 /nfs/dbraw/zinc/95/89/03/562958903.db2.gz DFJFCCUHVNARSK-UHFFFAOYSA-N 1 0 451.621 4.987 1 0 JJAFRO C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1 ZINC000012153011 562959344 /nfs/dbraw/zinc/95/93/44/562959344.db2.gz OYTOWRNFVUUVHK-SFHVURJKSA-N 1 0 472.568 4.548 1 0 in-vitro JJAFRO CC(C)c1ccccc1OC[C@@H](O)C[N@H+](C[C@@H](O)COc1cccc2ccccc21)C(C)C ZINC000012631554 562960747 /nfs/dbraw/zinc/96/07/47/562960747.db2.gz MMRZDJRHCVDJCD-BJKOFHAPSA-N 1 0 451.607 4.853 3 0 JJAFRO Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c31)NC2=[NH2+] ZINC000013450240 562964655 /nfs/dbraw/zinc/96/46/55/562964655.db2.gz MYNQFJXPTUTPBJ-UHFFFAOYSA-N 1 0 456.571 4.550 1 0 JJAFRO COc1ccc([C@@H]2Cc3cc(Oc4ccccc4)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450891 562964724 /nfs/dbraw/zinc/96/47/24/562964724.db2.gz BRRRJUVSUHPMLV-XTEPFMGCSA-N 1 0 488.584 4.654 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475453 562966994 /nfs/dbraw/zinc/96/69/94/562966994.db2.gz XWGALKWUNRLJBC-UHFFFAOYSA-N 1 0 485.632 4.578 1 0 JJAFRO COc1ccccc1N1CC[NH+](C2C[C@@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@H]3C2)CC1 ZINC000013526160 562971502 /nfs/dbraw/zinc/97/15/02/562971502.db2.gz IQWDNJHMRMQNHR-SJWXKMTISA-N 1 0 469.629 4.958 1 0 JJAFRO NC(=[NH2+])c1ccc(CNC(=O)Cc2c(F)c(NCc3ccccc3)ccc2-c2cccc(N)c2)cc1 ZINC000013527428 562971743 /nfs/dbraw/zinc/97/17/43/562971743.db2.gz COQVFDLYAJKUNP-UHFFFAOYSA-N 1 0 481.575 4.830 1 0 JJAFRO C[N@@H+]1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013607587 562979004 /nfs/dbraw/zinc/97/90/04/562979004.db2.gz XHCMMJPZXZJLCC-INIZCTEOSA-N 1 0 453.486 4.504 1 0 JJAFRO C=CC(=O)Nc1cc2c(cc1N1CC[NH+](C)CC1)ncnc2Nc1cc(Cl)c(Cl)cc1F ZINC000013671611 562982547 /nfs/dbraw/zinc/98/25/47/562982547.db2.gz HRFSIOJQIYPVAI-UHFFFAOYSA-N 1 0 475.355 4.696 1 0 JJAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)c1ccccc1[C@H](O)c1ccccc1 ZINC000013679950 562984079 /nfs/dbraw/zinc/98/40/79/562984079.db2.gz XBDKDYYBHLUNSL-MUUNZHRXSA-N 1 0 454.614 4.868 1 0 JJAFRO [NH3+]CCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F ZINC000013740068 562986686 /nfs/dbraw/zinc/98/66/86/562986686.db2.gz FUSRPRSCRXUGSC-UHFFFAOYSA-N 1 0 491.461 4.892 1 0 JJAFRO CCC[N@@H+]1CCC[C@]12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2 ZINC000013759912 562989387 /nfs/dbraw/zinc/98/93/87/562989387.db2.gz CVBMSXGNWVNTDT-NDEPHWFRSA-N 1 0 468.638 4.735 1 0 JJAFRO COc1cccc2c1CCC[C@H]2C[N@H+](C)CCc1ccc2c(c1)N(S(=O)(=O)C(F)(F)F)CC2 ZINC000013761436 562989884 /nfs/dbraw/zinc/98/98/84/562989884.db2.gz DCIMPQWBCMLPKX-IBGZPJMESA-N 1 0 482.568 4.502 1 0 JJAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000013777686 562991172 /nfs/dbraw/zinc/99/11/72/562991172.db2.gz GCGIDZQFZLNYTE-MYGNYPFWSA-N 1 0 491.591 4.968 1 0 JJAFRO COc1ccc(CC[NH2+]CCC[C@H]2CN(C(=O)c3ccccc3)c3ccccc3O2)cc1OC ZINC000013780763 562991888 /nfs/dbraw/zinc/99/18/88/562991888.db2.gz ZGWKSTPJMCBKJE-QHCPKHFHSA-N 1 0 460.574 4.724 1 0 JJAFRO CN(CC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1 ZINC000013802596 562994547 /nfs/dbraw/zinc/99/45/47/562994547.db2.gz HBEWWMJAYHPHBW-UHFFFAOYSA-N 1 0 471.609 4.557 1 0 JJAFRO COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CC[NH+](C)CC1 ZINC000013806240 562995165 /nfs/dbraw/zinc/99/51/65/562995165.db2.gz MLYDWVQYHWPBIQ-UHFFFAOYSA-N 1 0 475.637 4.805 1 0 JJAFRO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2OC[C@@H]2CCCC[C@H]21 ZINC000013820113 562997409 /nfs/dbraw/zinc/99/74/09/562997409.db2.gz OCQBYJPFXKAKRC-FFCVWOAGSA-N 1 0 465.613 4.784 1 0 JJAFRO CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H]([NH3+])Cc2cc(F)ccc2F)CC3)cc1 ZINC000014949005 563006990 /nfs/dbraw/zinc/00/69/90/563006990.db2.gz DIBSNMAGIMNXLS-QGZVFWFLSA-N 1 0 459.587 4.655 1 0 JJAFRO C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@@]45C)C[C@H]3C(=O)C[C@]12C ZINC000014969940 563009613 /nfs/dbraw/zinc/00/96/13/563009613.db2.gz UQAHSQZJTMTZHV-NAPGQHCVSA-N 1 0 470.698 4.783 1 0 JJAFRO O[C@@H]1c2ccccc2CC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019362566 563014800 /nfs/dbraw/zinc/01/48/00/563014800.db2.gz JLRAWBWOQSHDSR-SVEHJYQDSA-N 1 0 492.610 4.984 1 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CC[N@@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924577 563017394 /nfs/dbraw/zinc/01/73/94/563017394.db2.gz DZFNPOZRQHNAAX-RTWAWAEBSA-N 1 0 456.652 4.928 1 0 JJAFRO O[C@H](CNc1ccccc1)CN1CC[NH+](CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926440 563017650 /nfs/dbraw/zinc/01/76/50/563017650.db2.gz NJFCKKCVEJMXRS-HHHXNRCGSA-N 1 0 465.588 4.577 1 0 JJAFRO O[C@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927613 563017881 /nfs/dbraw/zinc/01/78/81/563017881.db2.gz BHHJTFXBOFBIOD-HHHXNRCGSA-N 1 0 484.562 4.951 1 0 JJAFRO c1ccc(C(OCCN2CC[NH+](CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1 ZINC000022938660 563019156 /nfs/dbraw/zinc/01/91/56/563019156.db2.gz JZFUGVVDFKRRDX-UHFFFAOYSA-N 1 0 454.618 4.919 1 0 JJAFRO O=C(CCC[NH+]1CCN(Cc2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21 ZINC000022940102 563019580 /nfs/dbraw/zinc/01/95/80/563019580.db2.gz NCSXQZRMVVURCU-UHFFFAOYSA-N 1 0 451.614 4.974 1 0 JJAFRO Oc1ccc(NC[C@@H](O)CN2CC[NH+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941112 563019854 /nfs/dbraw/zinc/01/98/54/563019854.db2.gz LTNVVBFFQDNXMQ-MUUNZHRXSA-N 1 0 495.614 4.673 1 0 JJAFRO COc1ccc(C[N@@H+]2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC ZINC000023338297 563020089 /nfs/dbraw/zinc/02/00/89/563020089.db2.gz RZJRFUOSHPUIEX-IBGZPJMESA-N 1 0 451.542 4.997 1 0 JJAFRO CC(C)N(CC[C@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)c1ccccc1 ZINC000026266818 563024884 /nfs/dbraw/zinc/02/48/84/563024884.db2.gz GECUSIZVKHTWBS-MHZLTWQESA-N 1 0 470.057 4.880 1 0 JJAFRO CC(=O)n1c(=O)oc(CC[NH+]2CCN(c3cc(Cl)cc(Cl)c3)CC2)c1-c1ccc(F)cc1 ZINC000026296367 563026007 /nfs/dbraw/zinc/02/60/07/563026007.db2.gz MZSAEHFELCMEHT-UHFFFAOYSA-N 1 0 478.351 4.579 1 0 JJAFRO CN(C[C@@H](CC[NH2+]CCc1ccccc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000026496248 563028710 /nfs/dbraw/zinc/02/87/10/563028710.db2.gz HPYNERYCUSEAEW-HSZRJFAPSA-N 1 0 457.039 4.967 1 0 JJAFRO CN(C[C@H](CC[NH+]1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000026645792 563031793 /nfs/dbraw/zinc/03/17/93/563031793.db2.gz HSCOVCSSXNUUHY-SANMLTNESA-N 1 0 463.647 4.756 1 0 JJAFRO CSc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@H]2[NH+]1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660081 563032750 /nfs/dbraw/zinc/03/27/50/563032750.db2.gz AYQDRJYOATYGDZ-XNMGPUDCSA-N 1 0 496.696 4.888 1 0 JJAFRO O=C(OCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000027561801 563046902 /nfs/dbraw/zinc/04/69/02/563046902.db2.gz WFUSNYNDAZTYCT-UHFFFAOYSA-N 1 0 450.545 4.977 1 0 JJAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2ncccc2-c2ccccc2)CC1 ZINC000027704871 563049559 /nfs/dbraw/zinc/04/95/59/563049559.db2.gz FUPHESAHOIDKIG-UHFFFAOYSA-N 1 0 464.635 4.659 1 0 JJAFRO CCOC(=O)O[C@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 ZINC000027733096 563050799 /nfs/dbraw/zinc/05/07/99/563050799.db2.gz SHYABCPNNDLAJJ-NHCUHLMSSA-N 1 0 478.998 4.632 1 0 JJAFRO COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735555 563050898 /nfs/dbraw/zinc/05/08/98/563050898.db2.gz CZUNSFMGZFHOTR-VQTJNVASSA-N 1 0 483.417 4.675 1 0 JJAFRO COc1cc2c(cc1OC)[C@@](C)(CC[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027882440 563052716 /nfs/dbraw/zinc/05/27/16/563052716.db2.gz QISNDVJTZSUJBM-XMMPIXPASA-N 1 0 464.528 4.723 1 0 JJAFRO COc1cc2c(cc1OC)[C@](C)(CC[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027882434 563052723 /nfs/dbraw/zinc/05/27/23/563052723.db2.gz QISNDVJTZSUJBM-DEOSSOPVSA-N 1 0 464.528 4.723 1 0 JJAFRO CC[NH+](CC)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028132517 563057407 /nfs/dbraw/zinc/05/74/07/563057407.db2.gz HEQVZMNUPDVZKV-RUZDIDTESA-N 1 0 481.637 4.558 1 0 JJAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135668 563057614 /nfs/dbraw/zinc/05/76/14/563057614.db2.gz ROPGIFWSWMTPPO-VXKWHMMOSA-N 1 0 493.991 4.865 1 0 JJAFRO CC(C)[NH+](CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(C)(C)C)C(C)C ZINC000028330830 563059513 /nfs/dbraw/zinc/05/95/13/563059513.db2.gz OGGDBSROSXSTKI-HHHXNRCGSA-N 1 0 493.692 4.973 1 0 JJAFRO C[C@@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028336360 563059918 /nfs/dbraw/zinc/05/99/18/563059918.db2.gz WMGCLEIKLXKKON-DCFHFQCYSA-N 1 0 456.590 4.857 1 0 JJAFRO O=c1cc(-c2ccccc2)nc(NCCC[NH2+]Cc2cc(Br)cc(Br)c2)[nH]1 ZINC000028360259 563061702 /nfs/dbraw/zinc/06/17/02/563061702.db2.gz YOLGAFHQHDEUDF-UHFFFAOYSA-N 1 0 492.215 4.554 1 0 JJAFRO COc1ccccc1[C@@H](CNC(=O)Nc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000028520671 563066278 /nfs/dbraw/zinc/06/62/78/563066278.db2.gz VOASLAVXWXEXCG-XMMPIXPASA-N 1 0 454.590 4.647 1 0 JJAFRO COc1cc2c(cc1N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524704 563067315 /nfs/dbraw/zinc/06/73/15/563067315.db2.gz KCKUPSFGTHKWRY-IYBDPMFKSA-N 1 0 479.518 4.514 1 0 JJAFRO CCCC[C@]1(CC)CS(=O)(=O)c2ccc([C@@H]3CC[NH2+]C3)cc2[C@@H](c2ccc(F)cc2)[C@H]1O ZINC000028526396 563067928 /nfs/dbraw/zinc/06/79/28/563067928.db2.gz XRFXAXTZPNTOEH-XTKIHQQCSA-N 1 0 459.627 4.769 1 0 JJAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1 ZINC000028568045 563069954 /nfs/dbraw/zinc/06/99/54/563069954.db2.gz LZCAZQHEQOBNGY-UHFFFAOYSA-N 1 0 489.586 4.675 1 0 JJAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1 ZINC000028569052 563070228 /nfs/dbraw/zinc/07/02/28/563070228.db2.gz QHFGJWHNWJVSNC-CLJLJLNGSA-N 1 0 473.661 4.918 1 0 JJAFRO 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 563070286 /nfs/dbraw/zinc/07/02/86/563070286.db2.gz LWDBFMLELKVTQP-UDKTZTBJSA-N 1 0 499.655 4.867 1 0 JJAFRO CCC[N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766165 563078649 /nfs/dbraw/zinc/07/86/49/563078649.db2.gz BZLCOWNANNAQCY-HSZRJFAPSA-N 1 0 455.595 4.919 1 0 JJAFRO CC[N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2c(OC)ccc(OC)c2C1 ZINC000028766932 563078745 /nfs/dbraw/zinc/07/87/45/563078745.db2.gz WUNKBQUORQVFTI-FQEVSTJZSA-N 1 0 471.594 4.537 1 0 JJAFRO CC[N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)c(OC)cc2C1 ZINC000028766619 563078816 /nfs/dbraw/zinc/07/88/16/563078816.db2.gz XZEJLMPKKLKAGH-JOCHJYFZSA-N 1 0 471.594 4.537 1 0 JJAFRO O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C2(C[NH+]3CCCC3)CC2)cc1)c1ccc(Cl)s1 ZINC000028822899 563081367 /nfs/dbraw/zinc/08/13/67/563081367.db2.gz BZUVUJMRBUCFGI-LEWJYISDSA-N 1 0 486.081 5.000 1 0 JJAFRO CCCC[NH2+]Cc1ccc2c(c1)nc(Cn1c3ccccc3c(=O)n(C3CC3)c1=O)n2CCC(C)C ZINC000028824462 563081934 /nfs/dbraw/zinc/08/19/34/563081934.db2.gz VHILSKDMVVPTHP-UHFFFAOYSA-N 1 0 487.648 4.832 1 0 JJAFRO [NH3+]CCCOc1cc(N2CCCC2)ccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cn1 ZINC000028825288 563082148 /nfs/dbraw/zinc/08/21/48/563082148.db2.gz BYUUNALZIKFJKA-UHFFFAOYSA-N 1 0 493.995 4.567 1 0 JJAFRO COC(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869424 563083966 /nfs/dbraw/zinc/08/39/66/563083966.db2.gz MQQUIUGJIRPZPV-OAQYLSRUSA-N 1 0 468.450 4.568 1 0 JJAFRO CC(C)[NH+]1CCN([C@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 ZINC000028880831 563084740 /nfs/dbraw/zinc/08/47/40/563084740.db2.gz BEXPSWDCLXOHKK-QHCPKHFHSA-N 1 0 452.986 4.982 1 0 JJAFRO COc1ccc2nccc([C@H]3CN(C4CC[NH+](Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1 ZINC000028893419 563085428 /nfs/dbraw/zinc/08/54/28/563085428.db2.gz WRUAHFQBYNBLLM-HHHXNRCGSA-N 1 0 468.557 4.950 1 0 JJAFRO COc1ccc(C[N@@H+]2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960532 563088817 /nfs/dbraw/zinc/08/88/17/563088817.db2.gz CRVCITSXFARUFK-HXUWFJFHSA-N 1 0 470.573 4.628 1 0 JJAFRO O=C(NCC[NH2+]Cc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccn3)sc2c1 ZINC000028967674 563089512 /nfs/dbraw/zinc/08/95/12/563089512.db2.gz SSHIYGABWWRRDO-UHFFFAOYSA-N 1 0 481.581 4.616 1 0 JJAFRO C[C@H](CCC[NH2+][C@H]1CCCO1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978171 563090244 /nfs/dbraw/zinc/09/02/44/563090244.db2.gz HOWVLOSTTSZSKZ-OPAMFIHVSA-N 1 0 487.449 4.576 1 0 JJAFRO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCc4nnc[nH]4)cc3)nc2n1 ZINC000028980016 563090439 /nfs/dbraw/zinc/09/04/39/563090439.db2.gz KDUCDPQJPZCUHG-UHFFFAOYSA-N 1 0 453.575 4.531 1 0 JJAFRO O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@H]1C[NH+]1CCCC1 ZINC000029045290 563092340 /nfs/dbraw/zinc/09/23/40/563092340.db2.gz PHGQFDGZFPQJNG-NTKDMRAZSA-N 1 0 499.442 4.574 1 0 JJAFRO Cc1cccc(Cl)c1S(=O)(=O)N1CCC(C)([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125415 563094708 /nfs/dbraw/zinc/09/47/08/563094708.db2.gz IXOKUEWZNUGLNN-UHFFFAOYSA-N 1 0 497.488 4.829 1 0 JJAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1cccs1 ZINC000029125840 563094938 /nfs/dbraw/zinc/09/49/38/563094938.db2.gz SNOIIJGMGFFQQA-UHFFFAOYSA-N 1 0 491.078 4.721 1 0 JJAFRO CCc1nc2ccc3c(c2s1)CC[N@@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029127441 563095598 /nfs/dbraw/zinc/09/55/98/563095598.db2.gz VCXXQIVAVCLUOT-UHFFFAOYSA-N 1 0 468.652 4.534 1 0 JJAFRO Cc1ccn2c(c1)nc1c2CC[N@H+](CCCSc2nnc(-c3cccc4nc(C)ccc43)n2C)CC1 ZINC000029127384 563095689 /nfs/dbraw/zinc/09/56/89/563095689.db2.gz NAFIXABLSKOHPB-UHFFFAOYSA-N 1 0 497.672 4.878 1 0 JJAFRO 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 563096634 /nfs/dbraw/zinc/09/66/34/563096634.db2.gz LZBZURMZSQMQEB-KPGYKUMBSA-N 1 0 474.649 4.924 1 0 JJAFRO Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)cc[nH+]1 ZINC000029132848 563097443 /nfs/dbraw/zinc/09/74/43/563097443.db2.gz SMXHRHPHHDAQNH-UHFFFAOYSA-N 1 0 492.066 4.549 1 0 JJAFRO COc1ccccc1Oc1cccc(C[NH+]2CCC3(CCN(C(=O)c4cccc[n+]4[O-])CC3)CC2)c1 ZINC000029133055 563097466 /nfs/dbraw/zinc/09/74/66/563097466.db2.gz SELXSHINISBLTM-UHFFFAOYSA-N 1 0 487.600 4.639 1 0 JJAFRO Cn1cncc1[C@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc(=O)n2C ZINC000029322934 563100265 /nfs/dbraw/zinc/10/02/65/563100265.db2.gz JVAQVSBUXYDHFX-SANMLTNESA-N 1 0 490.394 4.891 1 0 JJAFRO O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCC[NH2+]CCc2c[nH]cn2)ccc1Cl ZINC000034309394 563113033 /nfs/dbraw/zinc/11/30/33/563113033.db2.gz RZVLQUAGMVZGPM-UHFFFAOYSA-N 1 0 455.046 4.774 1 0 JJAFRO Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCC[NH+]1CCCC1 ZINC000034643138 563114305 /nfs/dbraw/zinc/11/43/05/563114305.db2.gz ADZOFZRDWPGJCH-UHFFFAOYSA-N 1 0 458.484 4.833 1 0 JJAFRO COc1ccc2c(c[n+]3c(c2Cc2cc(F)cc(F)c2)-c2cc4c(cc2CC3)OCO4)c1OC ZINC000035014873 563118272 /nfs/dbraw/zinc/11/82/72/563118272.db2.gz BLGQTSCKJUXAHW-UHFFFAOYSA-N 1 0 462.472 4.965 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4cccc5cccnc54)CC3)CC2)c1 ZINC000035065556 563118711 /nfs/dbraw/zinc/11/87/11/563118711.db2.gz GORYJXZWFPJTLB-UHFFFAOYSA-N 1 0 453.590 4.583 1 0 JJAFRO COc1ccc2c(c1)CC[C@@H](N(CCCN1CC[NH+](C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 ZINC000035936379 563121394 /nfs/dbraw/zinc/12/13/94/563121394.db2.gz MGAPZDHHWGSFIH-JOCHJYFZSA-N 1 0 489.035 4.517 1 0 JJAFRO COC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1cccc2ccccc21 ZINC000036140664 563122719 /nfs/dbraw/zinc/12/27/19/563122719.db2.gz ICPWQNURJPTVSL-BDGZGBIXSA-N 1 0 491.591 4.968 1 0 JJAFRO CC[C@@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)[NH3+])C(=O)c1ccc(Cl)cc1 ZINC000036184705 563123676 /nfs/dbraw/zinc/12/36/76/563123676.db2.gz STFZGEHJBDMPNV-QFIPXVFZSA-N 1 0 492.023 4.529 1 0 JJAFRO O=C(NCc1cccc2cc(C[N@H+]3CC[C@H](O)C3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270583 563125133 /nfs/dbraw/zinc/12/51/33/563125133.db2.gz WWFPLTOOWLSMHH-SANMLTNESA-N 1 0 455.533 4.538 1 0 JJAFRO 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 563125792 /nfs/dbraw/zinc/12/57/92/563125792.db2.gz GUZKLWUGCGHFHH-DYXWJJEUSA-N 1 0 474.445 4.973 1 0 JJAFRO COc1ccc(Oc2ccc3c(c2)occ(-c2ccc(N4CC[C@@H]([NH+](C)C)C4)nc2)c3=O)cc1 ZINC000036351594 563126946 /nfs/dbraw/zinc/12/69/46/563126946.db2.gz HXUVVLCFTMGZJM-LJQANCHMSA-N 1 0 457.530 4.796 1 0 JJAFRO CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)[NH+]=C1N(C)CCc1ccc(Br)cc1 ZINC000036381718 563127825 /nfs/dbraw/zinc/12/78/25/563127825.db2.gz OQOPFLFBPQAVFM-QFIPXVFZSA-N 1 0 470.411 4.803 1 0 JJAFRO CCN1c2ccccc2S/C1=C/C=c1\s/c(=C\c2sc3ccccc3[n+]2CC)n(CC)c1=O ZINC000039774319 563136795 /nfs/dbraw/zinc/13/67/95/563136795.db2.gz QMGLWCMVRUCPAP-XRBXDRSNSA-N 1 0 492.715 4.535 1 0 JJAFRO Cn1cncc1[C@@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C ZINC000040380336 563137576 /nfs/dbraw/zinc/13/75/76/563137576.db2.gz AZJGHQDKTZLTOT-HHHXNRCGSA-N 1 0 454.961 4.843 1 0 JJAFRO COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1[NH+](C)C ZINC000040392620 563138028 /nfs/dbraw/zinc/13/80/28/563138028.db2.gz CUZDBNKFSQWNKG-NFBKMPQASA-N 1 0 481.420 4.717 1 0 JJAFRO O=C(CN1CCC(O)CC1)O[C@@H]1CC2([NH+]3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 ZINC000040403671 563139832 /nfs/dbraw/zinc/13/98/32/563139832.db2.gz HGRFZFDCIBEZJL-KVSLOUQESA-N 1 0 488.672 4.571 1 0 JJAFRO COc1cc2[nH+]ccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1 ZINC000040409172 563140477 /nfs/dbraw/zinc/14/04/77/563140477.db2.gz NRDFOMRXSXXTEM-NSCUHMNNSA-N 1 0 470.932 4.606 1 0 JJAFRO CCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CC[NH2+][C@@H](C)C4)c3)c2)c1 ZINC000040429608 563143342 /nfs/dbraw/zinc/14/33/42/563143342.db2.gz NAOXUXMOYDUMFJ-FQEVSTJZSA-N 1 0 473.592 4.809 1 0 JJAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(c6ccccc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040429780 563143441 /nfs/dbraw/zinc/14/34/41/563143441.db2.gz LDFIPGKYVVIFCC-VZCLVPMLSA-N 1 0 452.683 4.552 1 0 JJAFRO CCCCc1nc2ccc([C@H](C)[NH3+])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000040465569 563144205 /nfs/dbraw/zinc/14/42/05/563144205.db2.gz KUOFZRUHQFFTOS-SFHVURJKSA-N 1 0 479.588 4.654 1 0 JJAFRO CN1CC[NH+](C[C@@H](c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c2ccccc2)CC1 ZINC000040466883 563144339 /nfs/dbraw/zinc/14/43/39/563144339.db2.gz RESQPLHBENEFJO-RUZDIDTESA-N 1 0 497.046 4.651 1 0 JJAFRO C[NH+](C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000040566916 563145846 /nfs/dbraw/zinc/14/58/46/563145846.db2.gz QGBDSFBTRVNBKO-GOSISDBHSA-N 1 0 481.868 4.886 1 0 JJAFRO C[NH+](C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000040566915 563145853 /nfs/dbraw/zinc/14/58/53/563145853.db2.gz QGBDSFBTRVNBKO-SFHVURJKSA-N 1 0 481.868 4.886 1 0 JJAFRO C[C@H](Nc1c(-c2c(F)cc(OCCCC[NH+](C)C)cc2F)c(Cl)nc2ncnn21)C(F)(F)F ZINC000040577160 563146597 /nfs/dbraw/zinc/14/65/97/563146597.db2.gz HAVQJWSGEOOVKZ-NSHDSACASA-N 1 0 492.880 4.806 1 0 JJAFRO C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)[NH2+]1 ZINC000040877944 563152654 /nfs/dbraw/zinc/15/26/54/563152654.db2.gz XLNMHVBRWVMJDC-ZRZAMGCNSA-N 1 0 457.618 4.573 1 0 JJAFRO C[NH2+]CCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1 ZINC000040892474 563153370 /nfs/dbraw/zinc/15/33/70/563153370.db2.gz QKCLBACTHWDVSI-NSHDSACASA-N 1 0 490.864 4.612 1 0 JJAFRO C=CC(=O)Nc1cc2c(cc1OCCCC[NH+](C)C)ncnc2Cc1cccc(Br)c1 ZINC000040900511 563154716 /nfs/dbraw/zinc/15/47/16/563154716.db2.gz ZAXKBBJFFSPEFV-UHFFFAOYSA-N 1 0 483.410 4.828 1 0 JJAFRO CCC[N@H+](Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918614 563156384 /nfs/dbraw/zinc/15/63/84/563156384.db2.gz OQGAPUUSPDEYSK-NRFANRHFSA-N 1 0 455.336 4.663 1 0 JJAFRO C[NH+](C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1 ZINC000040933077 563156716 /nfs/dbraw/zinc/15/67/16/563156716.db2.gz LKGLUPJYARHGDQ-UHFFFAOYSA-N 1 0 482.588 4.531 1 0 JJAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC[C@H]7C=COC7=C6)ccc54)nc32)CC1 ZINC000040935224 563157663 /nfs/dbraw/zinc/15/76/63/563157663.db2.gz VENFRXLUNURMMX-KRWDZBQOSA-N 1 0 450.546 4.689 1 0 JJAFRO Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1-c1ccc2[nH]c(=O)ccc2c1 ZINC000040973625 563161555 /nfs/dbraw/zinc/16/15/55/563161555.db2.gz PMVXZCCMMGCYLP-UHFFFAOYSA-N 1 0 466.585 4.503 1 0 JJAFRO CN(CC(=O)N1CCN(c2ccc(F)c(F)c2)C[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040979962 563162473 /nfs/dbraw/zinc/16/24/73/563162473.db2.gz XAXAGLADCQNHQG-IBGZPJMESA-N 1 0 497.417 4.521 1 0 JJAFRO O=C(C=C1CCN(C(=O)c2cccc(F)c2)CC1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043018041 563164737 /nfs/dbraw/zinc/16/47/37/563164737.db2.gz GEODVCGLPKOYSN-HHHXNRCGSA-N 1 0 489.566 4.671 1 0 JJAFRO O=C(C=C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043080508 563167090 /nfs/dbraw/zinc/16/70/90/563167090.db2.gz UVLJMOWGODVTHE-HHHXNRCGSA-N 1 0 471.576 4.532 1 0 JJAFRO FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CC[NH2+]CC4)c3)cc21 ZINC000043176711 563168115 /nfs/dbraw/zinc/16/81/15/563168115.db2.gz AHZCYZMNFBGXAC-UHFFFAOYSA-N 1 0 488.945 4.658 1 0 in-vitro JJAFRO CC(C)[N@H+](C)C/C=C/C(=O)N1CCc2c(oc3ncnc(Nc4ccc(F)c(Cl)c4)c32)C1 ZINC000043203719 563168675 /nfs/dbraw/zinc/16/86/75/563168675.db2.gz KKAZCEHVMNTCEU-SNAWJCMRSA-N 1 0 457.937 4.540 1 0 JJAFRO Clc1ccc2c(c1)nccc2NCC[NH+]1CCC(NC(c2ccccn2)c2ccccn2)CC1 ZINC000043205092 563168686 /nfs/dbraw/zinc/16/86/86/563168686.db2.gz KQZFELGIBCDJKD-UHFFFAOYSA-N 1 0 473.024 4.934 1 0 JJAFRO O=C1COC2(CN1C[C@@H]1CC[N@@H+](Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045166855 563172869 /nfs/dbraw/zinc/17/28/69/563172869.db2.gz WWDDUSKSXZRBGX-HXUWFJFHSA-N 1 0 474.988 4.651 1 0 JJAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 ZINC000045169053 563174060 /nfs/dbraw/zinc/17/40/60/563174060.db2.gz STNHVVWCJBOXPH-SANMLTNESA-N 1 0 464.997 4.666 1 0 JJAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)[C@H]3CCCO3)cc2)nc1 ZINC000045189370 563175149 /nfs/dbraw/zinc/17/51/49/563175149.db2.gz BUQOFTXYRKXKIF-HHHXNRCGSA-N 1 0 487.600 4.685 1 0 JJAFRO COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC([NH+]2CCCC2)CC1 ZINC000045190151 563175403 /nfs/dbraw/zinc/17/54/03/563175403.db2.gz BIGCOABBXFNHMR-DHZHZOJOSA-N 1 0 484.040 4.940 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 ZINC000045228904 563180554 /nfs/dbraw/zinc/18/05/54/563180554.db2.gz SOTLNERHSXRFBK-OAQYLSRUSA-N 1 0 497.583 4.891 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045231135 563181386 /nfs/dbraw/zinc/18/13/86/563181386.db2.gz RWFCGHLDAASRLC-OAQYLSRUSA-N 1 0 497.583 4.891 1 0 JJAFRO COc1ccc([C@@H](C)N2C(=O)c3cccc(N4CC[NH+]([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000045253525 563182151 /nfs/dbraw/zinc/18/21/51/563182151.db2.gz ABGDCDADBTYYKP-NHCUHLMSSA-N 1 0 499.611 4.944 1 0 JJAFRO CN(C)c1nc2cc(C[NH+](C)C)ccc2c(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)n1 ZINC000045259995 563183146 /nfs/dbraw/zinc/18/31/46/563183146.db2.gz HRJOILGQFVXTGQ-UHFFFAOYSA-N 1 0 472.568 4.761 1 0 JJAFRO COc1cccc(CNC(=O)c2cccc(-c3ccc(CN4CCC([NH+]5CCCC5)CC4)cc3)n2)c1 ZINC000045301432 563185809 /nfs/dbraw/zinc/18/58/09/563185809.db2.gz UEUVGUDLBXQNHC-UHFFFAOYSA-N 1 0 484.644 4.747 1 0 JJAFRO C[C@@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 ZINC000045320867 563188076 /nfs/dbraw/zinc/18/80/76/563188076.db2.gz GJFZWCUXXYOOFP-HSZRJFAPSA-N 1 0 486.664 4.738 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 ZINC000045323726 563188918 /nfs/dbraw/zinc/18/89/18/563188918.db2.gz VPHRWCKBVFDAAI-IBGZPJMESA-N 1 0 471.580 4.858 1 0 JJAFRO O=c1ccc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2ccc(-c3ccccn3)s2)CC1 ZINC000045336795 563190313 /nfs/dbraw/zinc/19/03/13/563190313.db2.gz FIKJSIBRNMPDFH-UHFFFAOYSA-N 1 0 462.594 4.518 1 0 JJAFRO O=S(=O)(Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1ccc(Cl)cc1 ZINC000045338643 563190904 /nfs/dbraw/zinc/19/09/04/563190904.db2.gz BROGTOOKTQMECH-UHFFFAOYSA-N 1 0 462.059 4.634 1 0 JJAFRO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(C[NH+](C)C)cc3)c2)cc1Cl ZINC000045353262 563192158 /nfs/dbraw/zinc/19/21/58/563192158.db2.gz VYLVEERKOLDJOU-UHFFFAOYSA-N 1 0 451.954 4.593 1 0 JJAFRO Cc1[nH]nc2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)cnc3-c3ccoc3C)nc12 ZINC000045366459 563193167 /nfs/dbraw/zinc/19/31/67/563193167.db2.gz WVXVZSIOYIMDMF-SFHVURJKSA-N 1 0 479.544 4.722 1 0 JJAFRO CN(C)C(=O)c1cc(Oc2ccc3c(c2)[nH+]c(Nc2ccc(Br)cc2)n3C)ccn1 ZINC000045484697 563195428 /nfs/dbraw/zinc/19/54/28/563195428.db2.gz IZEKXRNALORAHP-UHFFFAOYSA-N 1 0 466.339 4.969 1 0 JJAFRO COc1cc(-c2c(-c3ccncc3)nn3c2nccc3-c2ccc(N3C[C@@H]4C[C@H]3C[NH2+]4)cc2)ccc1F ZINC000049021664 563197847 /nfs/dbraw/zinc/19/78/47/563197847.db2.gz ZZBKEJNYVUATIW-GMAHTHKFSA-N 1 0 492.558 4.824 1 0 JJAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H]([NH+]3CCCC3)[C@@H]1CN2Cc1ccccc1 ZINC000049087543 563201587 /nfs/dbraw/zinc/20/15/87/563201587.db2.gz PTOAIOGDLYUSHV-SDUSCBPUSA-N 1 0 472.460 4.876 1 0 JJAFRO Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C[NH+](C)C)cc1 ZINC000049792759 563203938 /nfs/dbraw/zinc/20/39/38/563203938.db2.gz DHXKHAXDIKGJKS-UHFFFAOYSA-N 1 0 477.349 4.886 1 0 JJAFRO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C1 ZINC000049793834 563204015 /nfs/dbraw/zinc/20/40/15/563204015.db2.gz HZRBQOVFGXEZMI-IARZGTGTSA-N 1 0 481.640 4.869 1 0 JJAFRO CC1(NC(=O)c2cccnc2)CC[NH+](CC[C@H](NC(=O)C2CCCCC2)c2cccc(F)c2)CC1 ZINC000053230172 563205313 /nfs/dbraw/zinc/20/53/13/563205313.db2.gz PEVKJSMXFNSVPK-VWLOTQADSA-N 1 0 480.628 4.633 1 0 JJAFRO Cc1cccc(Cl)c1NC(=O)N(C)c1cc(Nc2ccc(N3CC[NH+](C)CC3)cc2)ncn1 ZINC000053274888 563205466 /nfs/dbraw/zinc/20/54/66/563205466.db2.gz RUCIMVRTSHOQMT-UHFFFAOYSA-N 1 0 465.989 4.602 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](CC2CCC2)CC[C@]314 ZINC000058543028 563207220 /nfs/dbraw/zinc/20/72/20/563207220.db2.gz HFPMSLYRJZWXDH-SJQTYIEFSA-N 1 0 457.614 4.859 1 0 JJAFRO c1ccc(Cn2nnnc2[C@@H](c2ccc(Oc3ccccn3)cc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058592833 563208241 /nfs/dbraw/zinc/20/82/41/563208241.db2.gz TWZYVGSVLWFPII-MUUNZHRXSA-N 1 0 495.631 4.558 1 0 JJAFRO C[N@@H+]1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c32)C1 ZINC000059125343 563208835 /nfs/dbraw/zinc/20/88/35/563208835.db2.gz IHAMQXNCAXXWHB-ZKKXHLJNSA-N 1 0 471.989 4.763 1 0 JJAFRO COc1ccc([C@@H](C)NC(=O)C2CC[NH+](CCOc3ccc(Cl)cc3Cl)CC2)cc1OC ZINC000061895910 563209770 /nfs/dbraw/zinc/20/97/70/563209770.db2.gz SSAXFTYSILEPAC-MRXNPFEDSA-N 1 0 481.420 4.979 3 0 JJAFRO O=C(N[C@@H](c1ccc(Cl)cc1)c1cnccn1)C1CC[NH+](CCCOc2ccccc2)CC1 ZINC000061904650 563210230 /nfs/dbraw/zinc/21/02/30/563210230.db2.gz NKGFKJCRFWTGIV-VWLOTQADSA-N 1 0 464.997 4.517 3 0 JJAFRO Cc1cccnc1[C@@H](NC(=O)C1CC[NH+](CCCOc2ccc(F)cc2)CC1)c1ccccc1 ZINC000061904799 563210250 /nfs/dbraw/zinc/21/02/50/563210250.db2.gz GNXJYFNTDIUCDM-MHZLTWQESA-N 1 0 461.581 4.916 3 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C ZINC000138490608 581093318 /nfs/dbraw/zinc/09/33/18/581093318.db2.gz BYFBIHGWAJPFIB-VFNWGFHPSA-N 1 0 481.519 4.692 1 0 JJAFRO CC[C@H]1CCCC[N@@H+]1CC(=O)N1CCCc2c3cc(OCc4ccccc4)ccc3oc(=O)c21 ZINC000008590038 523017241 /nfs/dbraw/zinc/01/72/41/523017241.db2.gz LZFDXUZRNOQSES-NRFANRHFSA-N 1 0 460.574 4.916 1 0 JJAFRO O=C(NC(=S)NCCC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000000605675 562918717 /nfs/dbraw/zinc/91/87/17/562918717.db2.gz IMKADXWVYXDZBV-UHFFFAOYSA-N 1 0 485.653 4.824 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2cc(C)ccn2)CC1)O3 ZINC000001484291 562920130 /nfs/dbraw/zinc/92/01/30/562920130.db2.gz XGXWMCQDPKEMSG-XMMPIXPASA-N 1 0 468.601 4.999 1 0 JJAFRO CC[C@H](C)N1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001641768 562922136 /nfs/dbraw/zinc/92/21/36/562922136.db2.gz JNMJGCYSFIMIPY-NRFANRHFSA-N 1 0 451.586 4.728 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000003941910 562930410 /nfs/dbraw/zinc/93/04/10/562930410.db2.gz WRVDUHKCIPYGNZ-FQYQUSJJSA-N 1 0 486.999 4.807 1 0 JJAFRO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(C[NH+](Cc3ccncc3)C2)CC1 ZINC000003955780 562930838 /nfs/dbraw/zinc/93/08/38/562930838.db2.gz HQYIHYCCXGTABB-UHFFFAOYSA-N 1 0 457.418 4.857 1 0 JJAFRO O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CC[NH+]3CCCC3)c2c1 ZINC000006716955 562938187 /nfs/dbraw/zinc/93/81/87/562938187.db2.gz OMZPZOSWJGZBRV-UHFFFAOYSA-N 1 0 454.574 4.892 1 0 JJAFRO Cc1csc([C@@H](C)N(C)C(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)n1 ZINC000012304506 562959427 /nfs/dbraw/zinc/95/94/27/562959427.db2.gz BRTLNMWPMYIBGH-LJQANCHMSA-N 1 0 450.608 4.723 3 0 JJAFRO CC(C)c1ccccc1OC[C@H](O)C[N@H+](C[C@@H](O)COc1cccc2ccccc21)C(C)C ZINC000012631551 562960761 /nfs/dbraw/zinc/96/07/61/562960761.db2.gz MMRZDJRHCVDJCD-DNQXCXABSA-N 1 0 451.607 4.853 3 0 JJAFRO COc1ccc(-c2cc(CCCC[NH+]3CCN(c4ccccc4OC)CC3)on2)c(OC)c1 ZINC000013441304 562963327 /nfs/dbraw/zinc/96/33/27/562963327.db2.gz GNYOQFHOPOYCQH-UHFFFAOYSA-N 1 0 451.567 4.512 1 0 JJAFRO CC(=O)c1cccc(NC(=O)NCCC[N@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2[C@@H](O)C(C)C)c1 ZINC000013443663 562963869 /nfs/dbraw/zinc/96/38/69/562963869.db2.gz RRNALAYMXGNJNS-MVNQZMKCSA-N 1 0 465.638 4.741 1 0 JJAFRO COc1ccc([C@@H](C[NH+]2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013446450 562964225 /nfs/dbraw/zinc/96/42/25/562964225.db2.gz MIEABZLLQOLZQW-OAQYLSRUSA-N 1 0 451.394 4.849 1 0 JJAFRO CC(C)CN1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000013448511 562964435 /nfs/dbraw/zinc/96/44/35/562964435.db2.gz ZQBJFINZRZWLFI-UHFFFAOYSA-N 1 0 451.586 4.586 1 0 JJAFRO CCC[N@H+](C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450771 562964625 /nfs/dbraw/zinc/96/46/25/562964625.db2.gz ZXQCDCRQPKJQFT-GBXCKJPGSA-N 1 0 492.538 4.660 1 0 JJAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c(-c2ccccc2)cn(Cc2ccccc2)c1[C@@H]3O5 ZINC000013472200 562965788 /nfs/dbraw/zinc/96/57/88/562965788.db2.gz MEJFDGHXWAVSFS-SSHYCOHZSA-N 1 0 490.603 4.828 1 0 JJAFRO CCOc1c(I)cc(C)cc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487779 562967943 /nfs/dbraw/zinc/96/79/43/562967943.db2.gz PFNJZXRHUMAXKS-UHFFFAOYSA-N 1 0 491.373 4.844 1 0 JJAFRO O=CNc1cc(F)ccc1C(=O)CCC[N@@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488004 562968111 /nfs/dbraw/zinc/96/81/11/562968111.db2.gz JPHKDUYQNMPCRA-UNMCSNQZSA-N 1 0 453.583 4.531 1 0 JJAFRO COc1cccc(C(=O)NCCCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c1 ZINC000013492658 562969883 /nfs/dbraw/zinc/96/98/83/562969883.db2.gz SPVJCKMDCFPHSX-UHFFFAOYSA-N 1 0 450.410 4.724 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 ZINC000013531225 562972205 /nfs/dbraw/zinc/97/22/05/562972205.db2.gz WTJYDHGHZDHLQW-UHFFFAOYSA-N 1 0 479.646 4.740 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586527 562976643 /nfs/dbraw/zinc/97/66/43/562976643.db2.gz PMRDKFPBXSXGDW-HSZRJFAPSA-N 1 0 465.638 4.580 1 0 JJAFRO COc1cc(O)c([C@H](CC[N@@H+]2CCC[C@@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661435 562982333 /nfs/dbraw/zinc/98/23/33/562982333.db2.gz IAHVIMBCBUXBEG-YLJYHZDGSA-N 1 0 459.583 4.689 3 0 JJAFRO COc1cccc(OC)c1OCC[NH2+]CCOc1ccccc1OCc1cccc(Cl)c1 ZINC000013676638 562983422 /nfs/dbraw/zinc/98/34/22/562983422.db2.gz UTHFWPXVKNBLGT-UHFFFAOYSA-N 1 0 457.954 4.984 1 0 JJAFRO Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CC[NH+](C)CC5)c4)cc3)c(C)c2)no1 ZINC000013805063 562995201 /nfs/dbraw/zinc/99/52/01/562995201.db2.gz OXWCQAJYVSZJIP-UHFFFAOYSA-N 1 0 483.572 4.730 1 0 JJAFRO Cc1cc(C)cc(CC(=O)N(C)C[C@@H](c2cccc3c2OCO3)N2CCC([NH+]3CCCCC3)CC2)c1 ZINC000013835134 563001211 /nfs/dbraw/zinc/00/12/11/563001211.db2.gz BHHPPHSTDDDXDM-MHZLTWQESA-N 1 0 491.676 4.725 1 0 JJAFRO Cc1cc(C)cc(CC(=O)N(C)C[C@H](c2cccc3c2OCO3)N2CCC([NH+]3CCCCC3)CC2)c1 ZINC000013835133 563001221 /nfs/dbraw/zinc/00/12/21/563001221.db2.gz BHHPPHSTDDDXDM-HHHXNRCGSA-N 1 0 491.676 4.725 1 0 JJAFRO CC[NH+](CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863669 563003459 /nfs/dbraw/zinc/00/34/59/563003459.db2.gz PJDCIIPPRINIGB-RMKNXTFCSA-N 1 0 454.372 4.972 1 0 JJAFRO COCn1c2ccccc2n(C2CC[NH+](CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000013973985 563004841 /nfs/dbraw/zinc/00/48/41/563004841.db2.gz HODPFCFYQOZXPB-SANMLTNESA-N 1 0 481.637 4.855 1 0 JJAFRO NC(=[NH2+])c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1 ZINC000014950715 563007170 /nfs/dbraw/zinc/00/71/70/563007170.db2.gz YPCCPZGSXDLRRE-UHFFFAOYSA-N 1 0 498.550 4.810 1 0 JJAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c(F)cc(F)cc4Br)c3)cc12 ZINC000014961687 563008481 /nfs/dbraw/zinc/00/84/81/563008481.db2.gz BDYNXLQQBLVTRW-INIZCTEOSA-N 1 0 473.321 4.923 1 0 JJAFRO O[C@H](C[NH2+]Cc1ccccc1OCc1ccccc1)c1cccc(I)c1 ZINC000014966794 563009319 /nfs/dbraw/zinc/00/93/19/563009319.db2.gz IFXGTDNEENMFTO-OAQYLSRUSA-N 1 0 459.327 4.693 1 0 JJAFRO O[C@H](C[NH2+]Cc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1 ZINC000014966929 563009335 /nfs/dbraw/zinc/00/93/35/563009335.db2.gz IPWNCKFFJZRKSJ-GOSISDBHSA-N 1 0 458.381 4.789 1 0 JJAFRO COc1ccccc1[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[NH2+]CC1 ZINC000022926841 563017761 /nfs/dbraw/zinc/01/77/61/563017761.db2.gz DUIQFDGXLYKCSP-IBGZPJMESA-N 1 0 462.434 4.896 1 0 JJAFRO O[C@@H]1CCCCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927576 563017864 /nfs/dbraw/zinc/01/78/64/563017864.db2.gz GSPGDBDJPGSDCB-ZEQKJWHPSA-N 1 0 458.593 4.630 1 0 JJAFRO COc1ccccc1[C@H](CNC(=O)Cc1ccc(Cl)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940878 563019737 /nfs/dbraw/zinc/01/97/37/563019737.db2.gz BGJIDILIDBTJSM-VWLOTQADSA-N 1 0 470.057 4.699 1 0 JJAFRO COc1ccccc1[C@@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940845 563019744 /nfs/dbraw/zinc/01/97/44/563019744.db2.gz HZEOYQIWCRCGNG-HHHXNRCGSA-N 1 0 463.666 4.662 1 0 JJAFRO Clc1cccc(N2CC[NH+](CCN3CCc4c5ccccc5[nH]c4[C@H]3c3cccnc3)CC2)c1 ZINC000023478166 563020213 /nfs/dbraw/zinc/02/02/13/563020213.db2.gz NNFQREQCAICLQH-MUUNZHRXSA-N 1 0 472.036 4.986 1 0 JJAFRO COc1ccc(OC[C@@H](O)C[NH+]2CCC(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 ZINC000026168278 563023080 /nfs/dbraw/zinc/02/30/80/563023080.db2.gz PAKSATPZWZRHMC-VWLOTQADSA-N 1 0 495.019 4.900 1 0 JJAFRO O=C(C[NH+]1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026492178 563028530 /nfs/dbraw/zinc/02/85/30/563028530.db2.gz ZWVCAEVEKZEWBS-UHFFFAOYSA-N 1 0 456.631 4.574 1 0 JJAFRO Fc1cccc(CC[NH2+]Cc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)c1 ZINC000026495568 563028680 /nfs/dbraw/zinc/02/86/80/563028680.db2.gz BFLKAUOLVHWXBF-UHFFFAOYSA-N 1 0 496.468 4.742 1 0 JJAFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccn1)S(=O)(=O)c1ccccc1 ZINC000026640326 563031494 /nfs/dbraw/zinc/03/14/94/563031494.db2.gz SECNGVFFCIPNLI-RUZDIDTESA-N 1 0 463.647 4.756 1 0 JJAFRO O=C(OC[C@@H]1CCC[N@H+](CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O ZINC000027194261 563041122 /nfs/dbraw/zinc/04/11/22/563041122.db2.gz AHRSQGNUSVEEMW-HSZRJFAPSA-N 1 0 482.580 4.989 1 0 JJAFRO O=C(OC[C@H]1CCC[N@H+](CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O ZINC000027194267 563041180 /nfs/dbraw/zinc/04/11/80/563041180.db2.gz AHRSQGNUSVEEMW-QHCPKHFHSA-N 1 0 482.580 4.989 1 0 JJAFRO COc1ccc(CCC(=O)N[C@H](C[N@@H+]2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1 ZINC000027564439 563047095 /nfs/dbraw/zinc/04/70/95/563047095.db2.gz QEDDIZFDHGNGLK-GGPAXRDESA-N 1 0 452.639 4.774 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCOc2nc(SC)nc3sc4c(c32)CCCC4)CC1 ZINC000027647436 563048446 /nfs/dbraw/zinc/04/84/46/563048446.db2.gz FSQAZOFYPUHOEO-UHFFFAOYSA-N 1 0 484.691 4.892 1 0 JJAFRO O=C(/C=C/c1cncc(F)c1)NCCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000027656722 563049232 /nfs/dbraw/zinc/04/92/32/563049232.db2.gz JCNMFOILUYLFQB-BUHFOSPRSA-N 1 0 472.608 4.538 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OCC ZINC000027719211 563050105 /nfs/dbraw/zinc/05/01/05/563050105.db2.gz JHANDRZRQKNDTG-IAMBOQNYSA-N 1 0 452.507 4.675 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OC ZINC000027721482 563050264 /nfs/dbraw/zinc/05/02/64/563050264.db2.gz NUZYDTZXIYLOJY-HFEWCJDKSA-N 1 0 452.507 4.673 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C2=CCN(C(=O)Oc3ccccc3)C=C2)C1C(=O)OCC ZINC000027724355 563050331 /nfs/dbraw/zinc/05/03/31/563050331.db2.gz YDCNDHISUYVTGI-IAMBOQNYSA-N 1 0 452.507 4.675 1 0 JJAFRO CSc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733130 563050777 /nfs/dbraw/zinc/05/07/77/563050777.db2.gz KAGVYLRPNCLBAQ-RTWAWAEBSA-N 1 0 465.040 4.735 1 0 JJAFRO COc1ccccc1N1CC[NH+](CC[C@@H]2OCC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027741377 563051104 /nfs/dbraw/zinc/05/11/04/563051104.db2.gz OKOJZIOPFJYWFI-QHCPKHFHSA-N 1 0 454.611 4.565 1 0 JJAFRO NC(=[NH2+])SCCCn1c2ccccc2c(C2=CC(=O)NC2=O)c1-c1cccc2ccccc21 ZINC000027846658 563051802 /nfs/dbraw/zinc/05/18/02/563051802.db2.gz RHLRPKGACJKWPF-UHFFFAOYSA-N 1 0 454.555 4.518 1 0 JJAFRO COc1ccc(C[C@H](C)[NH2+]C[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC ZINC000028107967 563056306 /nfs/dbraw/zinc/05/63/06/563056306.db2.gz HYHBOCVMHLENOI-RXVVDRJESA-N 1 0 493.629 4.783 1 0 JJAFRO CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000028130427 563057236 /nfs/dbraw/zinc/05/72/36/563057236.db2.gz ZVLWOQFBOPCPAM-KAYWLYCHSA-N 1 0 471.601 4.950 1 0 JJAFRO Cc1cc(C(=O)Nc2ccc(N3CC[NH2+]CCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028232407 563058369 /nfs/dbraw/zinc/05/83/69/563058369.db2.gz VSODADSYPYIUCR-UHFFFAOYSA-N 1 0 473.964 4.566 1 0 JJAFRO C[NH+](C)CCN1c2ccccc2C(c2ccccc2F)=N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000028240600 563058662 /nfs/dbraw/zinc/05/86/62/563058662.db2.gz XKWQQRAELCFIKN-RUZDIDTESA-N 1 0 454.549 4.664 1 0 JJAFRO CC(C)[NH+](CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(C)(C)C)C(C)C ZINC000028330837 563059492 /nfs/dbraw/zinc/05/94/92/563059492.db2.gz OGGDBSROSXSTKI-MHZLTWQESA-N 1 0 493.692 4.973 1 0 JJAFRO CCCOC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@H]1C(=O)NCC[NH+](C(C)C)C(C)C ZINC000028336352 563059898 /nfs/dbraw/zinc/05/98/98/563059898.db2.gz LDAHRLPJGZQQGY-MHZLTWQESA-N 1 0 495.664 4.946 1 0 JJAFRO COC(=O)Cc1ccc(COc2ccc3cc([C@H]([C@@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028335702 563059949 /nfs/dbraw/zinc/05/99/49/563059949.db2.gz GMYMOUHNOWZKMI-NGOKVRLYSA-N 1 0 457.574 4.870 1 0 JJAFRO CCC[C@@H](Oc1cc(C)ccc1Cl)[C@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355913 563061400 /nfs/dbraw/zinc/06/14/00/563061400.db2.gz AZPDSENEWXRPQS-DHIUTWEWSA-N 1 0 458.002 4.537 1 0 JJAFRO CCC[C@H](Oc1cc(C)ccc1Cl)[C@@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355902 563061472 /nfs/dbraw/zinc/06/14/72/563061472.db2.gz AZPDSENEWXRPQS-GOTSBHOMSA-N 1 0 458.002 4.537 1 0 JJAFRO O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H]([NH+]1CCCCC1)C2 ZINC000028369294 563062211 /nfs/dbraw/zinc/06/22/11/563062211.db2.gz JPADCKOBPNVCGJ-NRFANRHFSA-N 1 0 471.536 4.573 1 0 JJAFRO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)COc3cccc(Cl)c3Cl)cc12 ZINC000028376737 563062745 /nfs/dbraw/zinc/06/27/45/563062745.db2.gz BPOYDOUERYWSNN-UHFFFAOYSA-N 1 0 459.377 4.619 1 0 JJAFRO COc1ccc([C@H](CNC(=O)Nc2ccc(C)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000028520677 563066206 /nfs/dbraw/zinc/06/62/06/563066206.db2.gz LCWVUDNFAQQNKJ-SANMLTNESA-N 1 0 450.627 4.817 1 0 JJAFRO COc1ccccc1[C@H](CNC(=O)Nc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000028520673 563066229 /nfs/dbraw/zinc/06/62/29/563066229.db2.gz VOASLAVXWXEXCG-DEOSSOPVSA-N 1 0 454.590 4.647 1 0 JJAFRO COc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)cc1F ZINC000028523916 563067085 /nfs/dbraw/zinc/06/70/85/563067085.db2.gz YJZQLUBOHMFZCG-UHFFFAOYSA-N 1 0 478.524 4.947 1 0 JJAFRO Clc1ccc2c(c1)c(NC1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccn1 ZINC000028529893 563068530 /nfs/dbraw/zinc/06/85/30/563068530.db2.gz KLQRCGQZHOHLSO-UHFFFAOYSA-N 1 0 475.980 4.938 1 0 JJAFRO O=C(Nc1ccccc1)[C@@H]1CCCC[C@@H]1C(=O)NCCC[NH+]1CCC2(CCc3ccccc32)CC1 ZINC000028569053 563070204 /nfs/dbraw/zinc/07/02/04/563070204.db2.gz QHFGJWHNWJVSNC-IZZNHLLZSA-N 1 0 473.661 4.918 1 0 JJAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCNC(=O)NCC3CCCCC3)CC2)cc(C(F)(F)F)n1 ZINC000028572070 563071242 /nfs/dbraw/zinc/07/12/42/563071242.db2.gz OICMTYRVBGKDDA-UHFFFAOYSA-N 1 0 498.638 4.575 1 0 JJAFRO Cc1ccc(N2CCN(CC[NH2+]Cc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c(C)c1 ZINC000028641020 563072373 /nfs/dbraw/zinc/07/23/73/563072373.db2.gz SQEFMAJJBYCCFF-UHFFFAOYSA-N 1 0 458.528 4.889 1 0 JJAFRO CCC[N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028766167 563078664 /nfs/dbraw/zinc/07/86/64/563078664.db2.gz BZLCOWNANNAQCY-QHCPKHFHSA-N 1 0 455.595 4.919 1 0 JJAFRO O=C(N[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1 ZINC000028822939 563081442 /nfs/dbraw/zinc/08/14/42/563081442.db2.gz OPBNSJMHMQWJBI-BJKOFHAPSA-N 1 0 474.992 4.803 1 0 JJAFRO NC(=[NH2+])NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12 ZINC000028826238 563082418 /nfs/dbraw/zinc/08/24/18/563082418.db2.gz OSZKMUKSWPOACY-UHFFFAOYSA-N 1 0 455.606 4.936 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)[NH2+]CCC(C)(C)C)s1 ZINC000028827397 563083114 /nfs/dbraw/zinc/08/31/14/563083114.db2.gz CMGLQXSBGCUAAB-KXBFYZLASA-N 1 0 480.625 4.974 1 0 JJAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869405 563083949 /nfs/dbraw/zinc/08/39/49/563083949.db2.gz IVGMDANEFALECQ-QHCPKHFHSA-N 1 0 496.504 4.853 1 0 JJAFRO O=C1c2ccccc2C(=O)N1CCCCN1CCC[N@@H+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028869723 563083981 /nfs/dbraw/zinc/08/39/81/563083981.db2.gz CZRAUIZNVBALPQ-UHFFFAOYSA-N 1 0 467.613 4.860 1 0 JJAFRO CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000028895260 563085606 /nfs/dbraw/zinc/08/56/06/563085606.db2.gz VKSZJKBNEQQXSO-VWLOTQADSA-N 1 0 462.638 4.761 1 0 JJAFRO [NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 ZINC000028903132 563086423 /nfs/dbraw/zinc/08/64/23/563086423.db2.gz ZZRGSHVUZJRFKX-UHFFFAOYSA-N 1 0 480.975 4.768 1 0 JJAFRO 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 563090943 /nfs/dbraw/zinc/09/09/43/563090943.db2.gz MNZMPCHHDZNYHL-AYPBNUJASA-N 1 0 483.443 4.784 1 0 JJAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccccc1 ZINC000029125980 563095017 /nfs/dbraw/zinc/09/50/17/563095017.db2.gz URMQTQIRNDXWJK-UHFFFAOYSA-N 1 0 485.049 4.659 1 0 JJAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH+]3CCSCC3)cc2)cc1 ZINC000029130289 563097011 /nfs/dbraw/zinc/09/70/11/563097011.db2.gz AHDKFRZJRKFUCV-OFVILXPXSA-N 1 0 455.645 4.725 1 0 JJAFRO O=C(c1cc[n+]([O-])cc1)N1CCC2(CC1)CC[NH+](Cc1cccc(Oc3ccccc3)c1)CC2 ZINC000029133060 563097567 /nfs/dbraw/zinc/09/75/67/563097567.db2.gz UVYDBEOMZNPYJF-UHFFFAOYSA-N 1 0 457.574 4.631 1 0 JJAFRO Cn1cncc1[C@@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc(=O)n2C ZINC000029322930 563100255 /nfs/dbraw/zinc/10/02/55/563100255.db2.gz JVAQVSBUXYDHFX-AREMUKBSSA-N 1 0 490.394 4.891 1 0 JJAFRO O=C(NCC[NH+]1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000029566680 563107423 /nfs/dbraw/zinc/10/74/23/563107423.db2.gz AIOVAHUMBIFLPR-UHFFFAOYSA-N 1 0 489.570 4.669 1 0 JJAFRO 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 563111128 /nfs/dbraw/zinc/11/11/28/563111128.db2.gz CVDXFPBVOIERBH-JWQCQUIFSA-N 1 0 477.649 4.992 1 0 in-man JJAFRO O=C(N[C@@H](CC[NH+]1CCC(c2noc(Cc3ccccc3)n2)CC1)c1ccccc1)C1CCC1 ZINC000034013725 563111673 /nfs/dbraw/zinc/11/16/73/563111673.db2.gz WJRHWKLKYSTKDD-VWLOTQADSA-N 1 0 458.606 4.888 1 0 JJAFRO COc1ccc(C2(c3ccc(OC)cc3)CN(C3CC[NH+](Cc4ccccc4)CC3)C(=O)N2)cc1 ZINC000034802343 563115947 /nfs/dbraw/zinc/11/59/47/563115947.db2.gz SDTXFAOVLONHRG-UHFFFAOYSA-N 1 0 471.601 4.637 1 0 JJAFRO C[NH+](C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000035833483 563120557 /nfs/dbraw/zinc/12/05/57/563120557.db2.gz ZCGVSDXRFDWUEC-QFIPXVFZSA-N 1 0 457.578 4.823 1 0 JJAFRO 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 563120702 /nfs/dbraw/zinc/12/07/02/563120702.db2.gz WXGDFQBKLWJZDU-ZDGQEMPXSA-N 1 0 464.650 4.643 1 0 JJAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCCC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1 ZINC000036089323 563121931 /nfs/dbraw/zinc/12/19/31/563121931.db2.gz FGUAFUHOYLNTRN-UHFFFAOYSA-N 1 0 491.602 4.792 1 0 JJAFRO CN(C)C(=O)[C@@H]1[NH2+][C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1 ZINC000036184585 563123682 /nfs/dbraw/zinc/12/36/82/563123682.db2.gz FHATUCFTBPTWGI-QDMVCWPOSA-N 1 0 492.422 4.971 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(O)ccc3C)ncn2)cc1 ZINC000036187624 563123943 /nfs/dbraw/zinc/12/39/43/563123943.db2.gz VNPXFMWIZAHZML-UHFFFAOYSA-N 1 0 464.570 4.623 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3c(F)cccc3F)ncn2)cc1 ZINC000036187628 563123961 /nfs/dbraw/zinc/12/39/61/563123961.db2.gz QENVJRRFNDPZHG-UHFFFAOYSA-N 1 0 470.524 4.887 1 0 JJAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000036216171 563124226 /nfs/dbraw/zinc/12/42/26/563124226.db2.gz WIEPDHSIJOOHOZ-BDYUSTAISA-N 1 0 466.585 4.595 1 0 JJAFRO COc1ccc2c(c1)C[C@H](N(CCCN1CC[NH+](C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351923 563127177 /nfs/dbraw/zinc/12/71/77/563127177.db2.gz GIMYUPJVFIIFIM-JOCHJYFZSA-N 1 0 489.035 4.517 1 0 JJAFRO COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2[NH2+][C@@H](C)c2cccc3ccccc32)c1 ZINC000036476086 563130437 /nfs/dbraw/zinc/13/04/37/563130437.db2.gz FWERGSRDIOZVGI-NTUVXCKYSA-N 1 0 468.619 4.797 1 0 JJAFRO CCCCN1C(=O)[C@H](CCC)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000038404606 563134382 /nfs/dbraw/zinc/13/43/82/563134382.db2.gz AHUGIKXKNXWOLV-VWLOTQADSA-N 1 0 463.622 4.741 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2 ZINC000040411377 563140792 /nfs/dbraw/zinc/14/07/92/563140792.db2.gz RTBRYAGVXCGXOY-HXUWFJFHSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO C[C@@H](NC(=O)[C@@H](NCC[NH+](C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040565407 563145558 /nfs/dbraw/zinc/14/55/58/563145558.db2.gz BWRWVPVXVMBRHF-KUHUBIRLSA-N 1 0 461.450 4.794 1 0 JJAFRO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040828738 563148840 /nfs/dbraw/zinc/14/88/40/563148840.db2.gz XJBFLDPQXFLSAX-YZZONZIWSA-N 1 0 457.614 4.859 1 0 JJAFRO CCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040862132 563150224 /nfs/dbraw/zinc/15/02/24/563150224.db2.gz NSGGYUGNVVGXHF-OAHLLOKOSA-N 1 0 454.498 4.670 1 0 JJAFRO C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@H](C)[NH2+]1 ZINC000040872977 563151634 /nfs/dbraw/zinc/15/16/34/563151634.db2.gz JAZXUPQDNGHUCB-SZPZYZBQSA-N 1 0 475.608 4.712 1 0 JJAFRO CCC[N@H+](CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040876250 563152396 /nfs/dbraw/zinc/15/23/96/563152396.db2.gz YDLWLYDTYNHXBM-RUZDIDTESA-N 1 0 475.706 4.784 1 0 JJAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@H](C)C[C@H](NC(=O)CC(F)(F)F)c2ccccc2)CC1 ZINC000040898970 563154446 /nfs/dbraw/zinc/15/44/46/563154446.db2.gz XOOALDFZEUJNSR-UTKZUKDTSA-N 1 0 465.564 4.935 1 0 JJAFRO COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=[NH2+])N(C)C)cc1 ZINC000040900343 563154629 /nfs/dbraw/zinc/15/46/29/563154629.db2.gz CTFBBTHVZUPXPW-UHFFFAOYSA-N 1 0 486.359 4.789 1 0 JJAFRO C[C@]([NH3+])(CO)C(=O)Nc1ccc(OCCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000040914642 563155305 /nfs/dbraw/zinc/15/53/05/563155305.db2.gz YHLBRCANJLXYFQ-DEOSSOPVSA-N 1 0 458.480 4.642 1 0 JJAFRO CC(C)[N@H+](Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916642 563155714 /nfs/dbraw/zinc/15/57/14/563155714.db2.gz FUPNSCWQMGLFQG-NRFANRHFSA-N 1 0 455.336 4.662 1 0 JJAFRO CNC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040943312 563159041 /nfs/dbraw/zinc/15/90/41/563159041.db2.gz XRIBIYDLZXHJGK-IBGZPJMESA-N 1 0 453.533 4.597 1 0 in-vitro JJAFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCOC2)C1 ZINC000040954212 563160427 /nfs/dbraw/zinc/16/04/27/563160427.db2.gz BRHJAGJURCIHNQ-GGPKGHCWSA-N 1 0 466.466 4.914 1 0 JJAFRO O=c1[nH]c2c(cccc2F)n1C1CC[NH+](C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000042891970 563163662 /nfs/dbraw/zinc/16/36/62/563163662.db2.gz YCXFJNGLJADSBQ-UHFFFAOYSA-N 1 0 476.518 4.789 1 0 JJAFRO O=C(NCc1nc2ccccc2[nH]1)NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043065913 563166066 /nfs/dbraw/zinc/16/60/66/563166066.db2.gz FBLXDQZBLSCZPR-UHFFFAOYSA-N 1 0 496.537 4.836 1 0 JJAFRO CC(=O)c1cccc(NC(=O)Nc2ccc(OCC[NH+]3CCCCC3)c(-c3ccnn3C)c2)c1 ZINC000043130453 563167816 /nfs/dbraw/zinc/16/78/16/563167816.db2.gz KHUSEEHFCIPZMS-UHFFFAOYSA-N 1 0 461.566 4.798 1 0 JJAFRO COc1ccc(NC(=O)N[C@@H]2CC[N@H+](CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045189157 563175150 /nfs/dbraw/zinc/17/51/50/563175150.db2.gz DAABLWCJYWKJAG-LJQANCHMSA-N 1 0 484.984 4.570 1 0 JJAFRO O=C(Nc1ccc2c(c1)CCC2)c1ccc(C[N@H+]2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045189582 563175324 /nfs/dbraw/zinc/17/53/24/563175324.db2.gz BXBBUJFGGXPEEK-UHFFFAOYSA-N 1 0 455.602 4.841 1 0 JJAFRO CC(C)(C[NH2+]Cc1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1 ZINC000045192538 563176363 /nfs/dbraw/zinc/17/63/63/563176363.db2.gz JMOPQDYNTPLODK-UHFFFAOYSA-N 1 0 484.938 4.821 1 0 JJAFRO CC(C)N(C(C)C)S(=O)(=O)c1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2cccc(C(F)(F)F)c2)cc1 ZINC000045194255 563177061 /nfs/dbraw/zinc/17/70/61/563177061.db2.gz BOHVSJKQHZFRPH-WZONZLPQSA-N 1 0 486.600 4.767 1 0 JJAFRO Nc1c(Cl)cc([C@@H](O)C[NH2+]CCCCCCOCCc2ccc(CO)s2)cc1Cl ZINC000045195435 563177448 /nfs/dbraw/zinc/17/74/48/563177448.db2.gz XSYZKSDFGNRABQ-FQEVSTJZSA-N 1 0 461.455 4.572 1 0 JJAFRO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[NH+](C)[C@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000045201918 563178498 /nfs/dbraw/zinc/17/84/98/563178498.db2.gz GDPUKPSOVRKLCI-QZTJIDSGSA-N 1 0 461.541 4.847 1 0 JJAFRO CC(C)C[C@@H](C)NC(=O)[C@H]1Cc2c3cc(F)ccc3[nH]c2C2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000045202830 563178999 /nfs/dbraw/zinc/17/89/99/563178999.db2.gz WTGIXBQJKVQYBC-FQRUVTKNSA-N 1 0 476.640 4.863 1 0 JJAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000045285827 563183858 /nfs/dbraw/zinc/18/38/58/563183858.db2.gz FIXKZWLKUJNVDI-KMRXNPHXSA-N 1 0 475.552 4.658 1 0 JJAFRO C[NH+](C)Cc1ccc(CN2CCN(CCOc3ccc(-c4ccc(Cl)cc4)cc3)CC2)o1 ZINC000045302010 563186003 /nfs/dbraw/zinc/18/60/03/563186003.db2.gz RNXQVRFDEIETDH-UHFFFAOYSA-N 1 0 454.014 4.858 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 ZINC000045302006 563186070 /nfs/dbraw/zinc/18/60/70/563186070.db2.gz XLBVXUNGTCLZSI-GOSISDBHSA-N 1 0 459.619 4.780 1 0 JJAFRO C[NH+](C)CCCOC(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)Cc1ccccc1 ZINC000045324165 563189156 /nfs/dbraw/zinc/18/91/56/563189156.db2.gz UZKVTHWJMVHLQJ-UHFFFAOYSA-N 1 0 476.598 4.795 1 0 JJAFRO Cc1sc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)[nH+]2)nc1CF ZINC000045324687 563189227 /nfs/dbraw/zinc/18/92/27/563189227.db2.gz BHHGCAUKPABREW-UHFFFAOYSA-N 1 0 459.616 4.760 1 0 JJAFRO Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C[NH2+]CCN4CCOCC4)n3)ccc21 ZINC000045355482 563192286 /nfs/dbraw/zinc/19/22/86/563192286.db2.gz XQVNWHOZRQBFNV-UHFFFAOYSA-N 1 0 475.618 4.538 1 0 JJAFRO FC(F)(F)c1nc2c(cccc2CC[NH+]2CCN(c3cccc4[nH]c(C(F)(F)F)nc43)CC2)[nH]1 ZINC000045495251 563195519 /nfs/dbraw/zinc/19/55/19/563195519.db2.gz OYOVRFUCIGUGGW-UHFFFAOYSA-N 1 0 482.432 4.842 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5Cl)CCCn64)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000045498251 563196230 /nfs/dbraw/zinc/19/62/30/563196230.db2.gz MZEAYWNUDDWHGE-QYHPOFIQSA-N 1 0 489.015 4.646 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3F)C2)n1C ZINC000049031549 563197861 /nfs/dbraw/zinc/19/78/61/563197861.db2.gz IHDSWPOLCNCESB-QKKBWIMNSA-N 1 0 481.519 4.692 1 0 JJAFRO CN1CCN(C2=[NH+]c3ccccc3[C@H](CC(=O)OCc3ccccc3)N2c2ccccc2)CC1 ZINC000049872004 563204430 /nfs/dbraw/zinc/20/44/30/563204430.db2.gz WYDBSZSJJFSTJK-SANMLTNESA-N 1 0 454.574 4.616 1 0 JJAFRO CN1CCN(Cc2cc(Cl)ccc2Cl)c2cc(-c3ccc(N4CC[NH+](C)CC4)nc3)cnc21 ZINC000049918353 563204692 /nfs/dbraw/zinc/20/46/92/563204692.db2.gz ZFSZROSVVXNAEG-UHFFFAOYSA-N 1 0 483.447 4.659 1 0 JJAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 ZINC000052955673 563204851 /nfs/dbraw/zinc/20/48/51/563204851.db2.gz VTUWWZYFAXSACB-UKILVPOCSA-N 1 0 496.438 4.760 1 0 in-vitro JJAFRO 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 563207401 /nfs/dbraw/zinc/20/74/01/563207401.db2.gz GUZKLWUGCGHFHH-SBHAEUEKSA-N 1 0 474.445 4.973 1 0 JJAFRO Cc1cccnc1[C@@H](NC(=O)C1CC[NH+](CCOc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000061907482 563210646 /nfs/dbraw/zinc/21/06/46/563210646.db2.gz GDJOHCJMNGXEIL-SANMLTNESA-N 1 0 465.544 4.665 3 0 JJAFRO 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 560072588 /nfs/dbraw/zinc/07/25/88/560072588.db2.gz NJBPBXXDCMWCQY-ZTNVDXOGSA-N 1 0 467.606 4.576 1 0 biogenic,in-vitro JJAFRO 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 560072773 /nfs/dbraw/zinc/07/27/73/560072773.db2.gz GMXDFXVTQFWCHK-KGQKEEOFSA-N 1 0 481.633 4.964 1 0 biogenic,in-vitro JJAFRO COc1ccc2cc1-c1cc(ccc1O)CC[C@H](O)C[C@H]1CCC[C@H](C[C@@H](OC(C)=O)CC2)[NH2+]1 ZINC000085511868 560073754 /nfs/dbraw/zinc/07/37/54/560073754.db2.gz SMIBAIAOXOZBGB-LWSSLDFYSA-N 1 0 467.606 4.530 1 0 biogenic,in-vitro JJAFRO 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 560195219 /nfs/dbraw/zinc/19/52/19/560195219.db2.gz RVJBPTBCDSPZDC-CEXJFXJFSA-N 1 0 480.605 4.504 1 0 biogenic,in-vitro JJAFRO CCOC(=O)COc1c(Br)cc(Br)cc1C[N@H+](C)C1CCCCC1 ZINC000000538132 562918016 /nfs/dbraw/zinc/91/80/16/562918016.db2.gz RMBSXTDJPPLMFP-UHFFFAOYSA-N 1 0 463.210 4.918 1 0 in-man JJAFRO Cc1ccc(NC(=O)CSc2nnc(CC[NH+]3CCCCC3)n2Cc2ccccc2)c(C)c1 ZINC000000922101 562919461 /nfs/dbraw/zinc/91/94/61/562919461.db2.gz PLBSRBWBXBTGAA-UHFFFAOYSA-N 1 0 463.651 4.702 1 0 JJAFRO COc1cc([C@@H]2c3cc4c(cc3O[C@@H]([NH2+]C3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000001645447 562922302 /nfs/dbraw/zinc/92/23/02/562922302.db2.gz PDVGRMYFRCDRDU-BZBXLLDXSA-N 1 0 455.551 4.850 1 0 JJAFRO CCn1c2ccccc2c2cc(NC(=O)c3c(C)[nH]c(=O)nc3NCCC[NH+](CC)CC)ccc21 ZINC000001858438 562923513 /nfs/dbraw/zinc/92/35/13/562923513.db2.gz CDMYBDWRCDQGDG-UHFFFAOYSA-N 1 0 474.609 4.602 1 0 JJAFRO COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2SC(C)=O)cc1 ZINC000003784693 562927883 /nfs/dbraw/zinc/92/78/83/562927883.db2.gz DXXOSEVEVUWTFG-RBBKRZOGSA-N 1 0 480.552 4.597 1 0 JJAFRO O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CC[NH+](Cc3ccccc3)CC1)C2=O ZINC000003814224 562928823 /nfs/dbraw/zinc/92/88/23/562928823.db2.gz QGAPVVCNCHLBSF-UHFFFAOYSA-N 1 0 481.596 4.515 1 0 JJAFRO CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCC[N@@H+]2C)cc1 ZINC000003947702 562930462 /nfs/dbraw/zinc/93/04/62/562930462.db2.gz LYOSBZRAIUENPE-HSZRJFAPSA-N 1 0 462.638 4.992 1 0 JJAFRO COc1ccc2nccc([C@H]3CN(C4CC[NH+](Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1 ZINC000003948851 562930626 /nfs/dbraw/zinc/93/06/26/562930626.db2.gz BMPKSWZOAVAYOT-HHHXNRCGSA-N 1 0 470.573 4.893 1 0 JJAFRO COc1ccc(N2CC[C@@H](c3ccc(OC)c(OCC[NH+]4CCCCC4)c3)C2=O)cc1Cl ZINC000003987182 562931575 /nfs/dbraw/zinc/93/15/75/562931575.db2.gz GYUCHOAOLXQDQY-FQEVSTJZSA-N 1 0 458.986 4.742 1 0 JJAFRO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012078036 562958958 /nfs/dbraw/zinc/95/89/58/562958958.db2.gz HQIYZGBFZOVANA-XUZZJYLKSA-N 1 0 496.615 4.947 1 0 JJAFRO O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 ZINC000013452471 562964814 /nfs/dbraw/zinc/96/48/14/562964814.db2.gz WYZQZAVJYFIRQK-UHFFFAOYSA-N 1 0 474.502 4.993 1 0 JJAFRO CC[NH+](CC)CCN1c2cccc(Br)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471133 562965478 /nfs/dbraw/zinc/96/54/78/562965478.db2.gz LUHZBXZMFRLZLL-XMMPIXPASA-N 1 0 453.380 4.527 1 0 JJAFRO CC[NH+](CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2cccc(Br)c21 ZINC000013471144 562965484 /nfs/dbraw/zinc/96/54/84/562965484.db2.gz VAQXBWKZPWFGHX-XMMPIXPASA-N 1 0 453.380 4.527 1 0 JJAFRO COc1ccc(C(N)=[NH2+])c(OC)c1Oc1nc(Oc2cccc(N(C)C)c2)c(F)c(C)c1F ZINC000013474056 562966616 /nfs/dbraw/zinc/96/66/16/562966616.db2.gz HXDTYGPEHQOSSA-UHFFFAOYSA-N 1 0 458.465 4.620 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCCNc3cccc4ccccc43)cc3c2cccc3O)c1 ZINC000013474308 562966667 /nfs/dbraw/zinc/96/66/67/562966667.db2.gz KKPAJDHNRKNUIT-UHFFFAOYSA-N 1 0 477.568 4.674 1 0 JJAFRO Nc1c(Br)cc(Br)cc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487767 562967898 /nfs/dbraw/zinc/96/78/98/562967898.db2.gz ADTALONONYMGSZ-UHFFFAOYSA-N 1 0 480.204 4.639 1 0 JJAFRO CC[NH+](CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C)C(=O)NC1CCCCC1 ZINC000013581730 562975823 /nfs/dbraw/zinc/97/58/23/562975823.db2.gz AOJOWVZKOSBKPY-OAQYLSRUSA-N 1 0 452.643 4.693 1 0 JJAFRO O=C(NCCCc1ccccc1)c1cc2c(ccc3c2O[C@@H](C[NH2+]CCCc2ccccc2)CO3)[nH]1 ZINC000013726440 562984869 /nfs/dbraw/zinc/98/48/69/562984869.db2.gz XAJNHJMBQCJVMY-DEOSSOPVSA-N 1 0 483.612 4.893 1 0 JJAFRO CC(C)N(CCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc21 ZINC000013737879 562986359 /nfs/dbraw/zinc/98/63/59/562986359.db2.gz GVJMXEUUBIGHPA-UHFFFAOYSA-N 1 0 451.542 4.803 1 0 JJAFRO CC(C)N(CC[NH+]1CCC(c2noc3cc(F)ccc32)CC1)C(=O)c1noc2ccccc21 ZINC000013737883 562986370 /nfs/dbraw/zinc/98/63/70/562986370.db2.gz HEAHUWCNJIVAHV-UHFFFAOYSA-N 1 0 450.514 4.838 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc5ccccc54)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013739895 562986667 /nfs/dbraw/zinc/98/66/67/562986667.db2.gz SFXSYZVVJJLJLE-YZMBXOLFSA-N 1 0 483.608 4.695 1 0 JJAFRO CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 ZINC000013741766 562987114 /nfs/dbraw/zinc/98/71/14/562987114.db2.gz NLXASJVETPACMT-OAQYLSRUSA-N 1 0 451.611 4.505 1 0 JJAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2Cc1ccccc1 ZINC000013761880 562990252 /nfs/dbraw/zinc/99/02/52/562990252.db2.gz SPTMOFIPJMIUBM-BQJUDKOJSA-N 1 0 461.343 4.601 1 0 JJAFRO CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@@H+]3C/C=C/I)cc1 ZINC000013761890 562990138 /nfs/dbraw/zinc/99/01/38/562990138.db2.gz LRZIIDDMLMCOJY-LUVSFPRASA-N 1 0 453.364 4.697 1 0 JJAFRO COc1ccc(CC[NH2+]CC[C@H]2CN(Cc3ccc(OC)c(OC)c3)c3ccccc3O2)cc1OC ZINC000013780751 562991844 /nfs/dbraw/zinc/99/18/44/562991844.db2.gz REVCVWLFVOBUJS-QHCPKHFHSA-N 1 0 492.616 4.711 1 0 JJAFRO COc1ccc(CC[NH2+]CC[C@@H]2CN(Cc3ccc(OC)c(OC)c3)c3ccccc3O2)cc1OC ZINC000013780750 562991874 /nfs/dbraw/zinc/99/18/74/562991874.db2.gz REVCVWLFVOBUJS-HSZRJFAPSA-N 1 0 492.616 4.711 1 0 JJAFRO O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013782633 562992629 /nfs/dbraw/zinc/99/26/29/562992629.db2.gz WSEDALHSRBCEIG-UHFFFAOYSA-N 1 0 483.587 4.599 1 0 JJAFRO CC[NH+](CC)CC[C@@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(C)cc(=O)oc21 ZINC000013830691 562999255 /nfs/dbraw/zinc/99/92/55/562999255.db2.gz SYGVZHNOQSGBAN-SFHVURJKSA-N 1 0 453.535 4.711 1 0 JJAFRO O=C(/C=C/C[NH+]1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863673 563003499 /nfs/dbraw/zinc/00/34/99/563003499.db2.gz WFWOGZGJIURUFA-GORDUTHDSA-N 1 0 484.423 4.679 1 0 JJAFRO [NH3+][C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F ZINC000014949022 563006969 /nfs/dbraw/zinc/00/69/69/563006969.db2.gz CAQMKMNMFLNEDL-QGZVFWFLSA-N 1 0 481.490 4.952 1 0 JJAFRO CCCN(c1cc(/C=C\[C@@H]2C[C@@H]2C)cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)c1)S(C)(=O)=O ZINC000014961915 563008467 /nfs/dbraw/zinc/00/84/67/563008467.db2.gz ATBRTKCWBKAENR-SGKWMDOXSA-N 1 0 494.661 4.998 1 0 JJAFRO O[C@H]1c2ccccc2CC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019360482 563014829 /nfs/dbraw/zinc/01/48/29/563014829.db2.gz JLRAWBWOQSHDSR-VAVYLYDRSA-N 1 0 492.610 4.984 1 0 JJAFRO C[C@@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CC[N@@H+](C2CCCCC2)C[C@H]1C ZINC000022924599 563017366 /nfs/dbraw/zinc/01/73/66/563017366.db2.gz GQMBOHPGAUQZPU-UXHICEINSA-N 1 0 470.635 4.648 1 0 JJAFRO O=C(N[C@@H](Cc1ccccc1)CN1CC[NH+](Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000022939474 563019443 /nfs/dbraw/zinc/01/94/43/563019443.db2.gz FPCGZBYCAHIMKC-BGYSBVQDSA-N 1 0 471.689 4.748 1 0 JJAFRO CNc1nccc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CC[NH+](C)CC5)c4)nc3c2)n1 ZINC000023359487 563020078 /nfs/dbraw/zinc/02/00/78/563020078.db2.gz INTAKWINMAJSDR-UHFFFAOYSA-N 1 0 479.972 4.596 1 0 JJAFRO CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000026482123 563028316 /nfs/dbraw/zinc/02/83/16/563028316.db2.gz ZEHNGBLRTAKCRZ-QFIPXVFZSA-N 1 0 485.968 4.512 1 0 JJAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000026575869 563030522 /nfs/dbraw/zinc/03/05/22/563030522.db2.gz IVUIXRGRJKVAPH-AREMUKBSSA-N 1 0 490.611 4.576 1 0 JJAFRO CN(C)CC[NH2+]Cc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026719292 563033785 /nfs/dbraw/zinc/03/37/85/563033785.db2.gz ABGNTYKAEGHSCJ-UHFFFAOYSA-N 1 0 495.071 4.707 1 0 JJAFRO O[C@H](COc1ccc(F)c2c1OCCC2)C[NH+]1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026968107 563038268 /nfs/dbraw/zinc/03/82/68/563038268.db2.gz NSNNZSICHPTFIP-FQEVSTJZSA-N 1 0 463.549 4.565 1 0 JJAFRO O[C@@H](COc1ccc(F)c2c1OCCC2)C[NH+]1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026968100 563038295 /nfs/dbraw/zinc/03/82/95/563038295.db2.gz NSNNZSICHPTFIP-HXUWFJFHSA-N 1 0 463.549 4.565 1 0 JJAFRO C[C@H](Nc1nccc(-n2cc(C3(O)CC[NH+](C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027107777 563040416 /nfs/dbraw/zinc/04/04/16/563040416.db2.gz WOZNUFNHHCRSBL-IBGZPJMESA-N 1 0 472.568 4.555 1 0 JJAFRO CCOC(=O)C[C@H]1CCc2ccc(NC(=O)c3ccc(C(=[NH2+])NCc4ccco4)cc3)cc2C1 ZINC000027406510 563043342 /nfs/dbraw/zinc/04/33/42/563043342.db2.gz URGNLRCCZARQSR-SFHVURJKSA-N 1 0 459.546 4.705 1 0 JJAFRO COC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000027519302 563044685 /nfs/dbraw/zinc/04/46/85/563044685.db2.gz GCGIDZQFZLNYTE-WKHIBZQZSA-N 1 0 491.591 4.968 1 0 JJAFRO Cc1ccc([C@@H](c2ccccc2)N2CC[NH+](CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 ZINC000027655115 563049020 /nfs/dbraw/zinc/04/90/20/563049020.db2.gz NYJQDRAQWHOURO-QPKLKHIXSA-N 1 0 468.645 4.707 1 0 JJAFRO O=C(/C=C/C=C/c1cccnc1)NCCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000027709178 563049633 /nfs/dbraw/zinc/04/96/33/563049633.db2.gz FLORWJSULMTTRN-HYKQXZKSSA-N 1 0 480.656 4.955 1 0 JJAFRO COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027735566 563050864 /nfs/dbraw/zinc/05/08/64/563050864.db2.gz JBHGXSAXTIYUJY-NHCUHLMSSA-N 1 0 483.417 4.675 1 0 JJAFRO CCCC(=O)O[C@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 ZINC000027758184 563051401 /nfs/dbraw/zinc/05/14/01/563051401.db2.gz AYIVASLXUMMTNH-PKTZIBPZSA-N 1 0 477.026 4.802 1 0 JJAFRO CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000027999049 563054296 /nfs/dbraw/zinc/05/42/96/563054296.db2.gz ZCTRSENMOSCAEH-UHFFFAOYSA-N 1 0 493.705 4.796 1 0 JJAFRO [NH3+]C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000028102418 563056170 /nfs/dbraw/zinc/05/61/70/563056170.db2.gz RXXJCAFIVBRMFT-UHFFFAOYSA-N 1 0 498.414 4.816 1 0 JJAFRO Cc1cc(C(=O)Nc2ccc(C(=[NH2+])N3CCOCC3)cc2F)n(-c2cc3ccccc3cc2F)n1 ZINC000028235377 563058440 /nfs/dbraw/zinc/05/84/40/563058440.db2.gz DZVITLXDZRGFHH-UHFFFAOYSA-N 1 0 475.499 4.522 1 0 JJAFRO C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028336382 563059997 /nfs/dbraw/zinc/05/99/97/563059997.db2.gz WMGCLEIKLXKKON-NFQMXDRXSA-N 1 0 456.590 4.857 1 0 JJAFRO COc1ccccc1CC(=O)N1CCC([NH+]2CCC(Cc3ccc(Br)cc3)CC2)CC1 ZINC000028341223 563060433 /nfs/dbraw/zinc/06/04/33/563060433.db2.gz JRCIEMCHEDOLEU-UHFFFAOYSA-N 1 0 485.466 4.946 1 0 JJAFRO CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1cccc2ccc(C(N)=[NH2+])cc21 ZINC000028343731 563060565 /nfs/dbraw/zinc/06/05/65/563060565.db2.gz BKHSHTISWVLYOB-DMTNHVFBSA-N 1 0 471.601 4.688 1 0 JJAFRO CCC[C@H](Oc1cc(C)ccc1Cl)[C@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355920 563061420 /nfs/dbraw/zinc/06/14/20/563061420.db2.gz AZPDSENEWXRPQS-PKTZIBPZSA-N 1 0 458.002 4.537 1 0 JJAFRO COc1ccc(CNc2nc(NCc3ccc(OC)cc3)[nH+]c(NCc3ccc(OC)cc3)n2)cc1 ZINC000028367572 563062153 /nfs/dbraw/zinc/06/21/53/563062153.db2.gz AMMABYCLHWNTTR-UHFFFAOYSA-N 1 0 486.576 4.734 1 0 JJAFRO O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@H]([NH+]1CCCCC1)C2 ZINC000028369288 563062204 /nfs/dbraw/zinc/06/22/04/563062204.db2.gz JPADCKOBPNVCGJ-OAQYLSRUSA-N 1 0 471.536 4.573 1 0 JJAFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000028370531 563062265 /nfs/dbraw/zinc/06/22/65/563062265.db2.gz VYLOHRFMNHSVKC-UHFFFAOYSA-N 1 0 460.500 4.577 1 0 JJAFRO CC[NH2+][C@H](O)CSc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O ZINC000028374379 563062582 /nfs/dbraw/zinc/06/25/82/563062582.db2.gz QJTQVOBQRLAYTD-MRXNPFEDSA-N 1 0 458.889 4.593 1 0 JJAFRO COc1ccc(OC)c(-c2cc(-c3ccncc3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000028466900 563065029 /nfs/dbraw/zinc/06/50/29/563065029.db2.gz XNXXKYILYWXULK-UHFFFAOYSA-N 1 0 467.573 4.545 1 0 JJAFRO NC(=[NH2+])c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc43)cc2c1 ZINC000028524841 563067289 /nfs/dbraw/zinc/06/72/89/563067289.db2.gz GHXTWARRZXHEMQ-UHFFFAOYSA-N 1 0 480.612 4.642 1 0 JJAFRO C[C@]([NH3+])(CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 ZINC000028525388 563067565 /nfs/dbraw/zinc/06/75/65/563067565.db2.gz JMKBMTONIQGJQV-XMMPIXPASA-N 1 0 464.495 4.991 1 0 JJAFRO COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1OC ZINC000028528899 563068339 /nfs/dbraw/zinc/06/83/39/563068339.db2.gz MIYRROSWZNRASO-UHFFFAOYSA-N 1 0 482.584 4.856 1 0 JJAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccccc1 ZINC000028569050 563070206 /nfs/dbraw/zinc/07/02/06/563070206.db2.gz QHFGJWHNWJVSNC-FTJBHMTQSA-N 1 0 473.661 4.918 1 0 JJAFRO C[C@H](Nc1nc(N(C)C#N)nc(Cl)c1-c1c(F)cc(OCCC[NH+](C)C)cc1F)C(F)(F)F ZINC000028703529 563074936 /nfs/dbraw/zinc/07/49/36/563074936.db2.gz CKWQLHOKWJDKEX-NSHDSACASA-N 1 0 492.880 4.686 1 0 JJAFRO CC[N@H+](CC(C)(C)COC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028765846 563078653 /nfs/dbraw/zinc/07/86/53/563078653.db2.gz YMJMYCFMXCUQDQ-QFIPXVFZSA-N 1 0 455.595 4.775 1 0 JJAFRO NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869408 563083965 /nfs/dbraw/zinc/08/39/65/563083965.db2.gz IVGMDANEFALECQ-HSZRJFAPSA-N 1 0 496.504 4.853 1 0 JJAFRO CC[C@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@@H+]1C ZINC000028953894 563088101 /nfs/dbraw/zinc/08/81/01/563088101.db2.gz SIDVBQDFMHLOEZ-NBGIEHNGSA-N 1 0 475.637 4.723 1 0 JJAFRO CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000029039407 563091174 /nfs/dbraw/zinc/09/11/74/563091174.db2.gz VIJXUIGGXKXKQZ-JCTONOIOSA-N 1 0 459.993 4.561 1 0 JJAFRO Cc1c(OCCC[NH+](C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12 ZINC000029040584 563091484 /nfs/dbraw/zinc/09/14/84/563091484.db2.gz FGBUUKMIHXTQQT-UHFFFAOYSA-N 1 0 499.493 4.830 1 0 JJAFRO O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1 ZINC000029045282 563092333 /nfs/dbraw/zinc/09/23/33/563092333.db2.gz PHGQFDGZFPQJNG-CYFREDJKSA-N 1 0 499.442 4.574 1 0 JJAFRO CO[C@H]1C[N@H+](CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)nc2cc(C)ccc21 ZINC000029129087 563096641 /nfs/dbraw/zinc/09/66/41/563096641.db2.gz XXWKAPSDJYNICL-SVBPBHIXSA-N 1 0 460.622 4.896 1 0 JJAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)C[NH+]3CCSCC3)cc2)cc1 ZINC000029130295 563096950 /nfs/dbraw/zinc/09/69/50/563096950.db2.gz AHDKFRZJRKFUCV-PXDATVDWSA-N 1 0 455.645 4.725 1 0 JJAFRO COc1ccccc1Oc1cccc(C[NH+]2CCC3(CCN(C(=O)c4cc[n+]([O-])cc4)CC3)CC2)c1 ZINC000029133063 563097558 /nfs/dbraw/zinc/09/75/58/563097558.db2.gz UEDWHHXUOBFTMS-UHFFFAOYSA-N 1 0 487.600 4.639 1 0 JJAFRO COc1ccc(CCC(C)(C)[NH2+]C[C@@H](O)COc2ccccc2/C=C/c2cc(C)no2)cc1 ZINC000029236308 563099237 /nfs/dbraw/zinc/09/92/37/563099237.db2.gz CLWDWZKQNSECAS-RBNVVWFDSA-N 1 0 450.579 4.903 1 0 JJAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1c(Cl)cccc1Cl)CC2 ZINC000029313355 563099856 /nfs/dbraw/zinc/09/98/56/563099856.db2.gz ICIYRQRACUHSGK-UHFFFAOYSA-N 1 0 465.421 4.502 1 0 JJAFRO O[C@H](COc1ccccc1)C[NH+]1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000029566708 563107487 /nfs/dbraw/zinc/10/74/87/563107487.db2.gz ZSZLOKAHSXSGDA-DEOSSOPVSA-N 1 0 474.580 4.540 1 0 JJAFRO 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 563108134 /nfs/dbraw/zinc/10/81/34/563108134.db2.gz GBZWEJDRTZPHRK-GVOMISRNSA-N 1 0 481.677 4.804 1 0 JJAFRO CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CC[NH+](CCCCCCc1ccccc1)CC2 ZINC000032063522 563109440 /nfs/dbraw/zinc/10/94/40/563109440.db2.gz FDWPPSXZXOZKJQ-RUZDIDTESA-N 1 0 455.687 4.797 1 0 JJAFRO O=C1CCCCN1C1CC[NH+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000034480730 563113677 /nfs/dbraw/zinc/11/36/77/563113677.db2.gz PCDBONUTTZAAAS-UHFFFAOYSA-N 1 0 451.592 4.944 1 0 JJAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000034595885 563113961 /nfs/dbraw/zinc/11/39/61/563113961.db2.gz GFAFVTUFNWNKLJ-GOTSBHOMSA-N 1 0 477.026 4.802 1 0 JJAFRO COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@H]([NH+](C)C)C4)nc2)c3=O)c(C)c1 ZINC000034662311 563114539 /nfs/dbraw/zinc/11/45/39/563114539.db2.gz IWTJRMXHBXEEPY-NRFANRHFSA-N 1 0 455.558 4.979 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000034801040 563115425 /nfs/dbraw/zinc/11/54/25/563115425.db2.gz ZLUKFUCCMBNVOG-IBGZPJMESA-N 1 0 453.533 4.726 1 0 JJAFRO COc1ccc2c(c1)CC[C@H](N(CCCN1CC[NH+](C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 ZINC000035936382 563121389 /nfs/dbraw/zinc/12/13/89/563121389.db2.gz MGAPZDHHWGSFIH-QFIPXVFZSA-N 1 0 489.035 4.517 1 0 JJAFRO CC(=O)Nc1ccc(C[C@H]([NH3+])C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c(C)[nH]2)cc1 ZINC000036216144 563124247 /nfs/dbraw/zinc/12/42/47/563124247.db2.gz KAYSNOPBUSXWOH-SVBPBHIXSA-N 1 0 493.611 4.540 1 0 JJAFRO NC(=O)C[NH2+][C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000036324276 563125763 /nfs/dbraw/zinc/12/57/63/563125763.db2.gz FIYPEZLIXJZQOT-CMKODMSKSA-N 1 0 460.418 4.631 1 0 JJAFRO 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 563125921 /nfs/dbraw/zinc/12/59/21/563125921.db2.gz GUZKLWUGCGHFHH-IRFCIJBXSA-N 1 0 474.445 4.973 1 0 JJAFRO COc1ccc(-c2cn(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c([C@@H](C)[NH3+])n2)cc1 ZINC000036383465 563128314 /nfs/dbraw/zinc/12/83/14/563128314.db2.gz FTBLOZSHCQOWOR-HXUWFJFHSA-N 1 0 454.574 4.865 3 0 JJAFRO C[NH+]1CCN(c2cccc3nc(CN(Cc4ccccc4)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000038211155 563133173 /nfs/dbraw/zinc/13/31/73/563133173.db2.gz BNOPLAIRDVCQBH-SANMLTNESA-N 1 0 466.633 4.561 1 0 JJAFRO COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1[NH+](C)C ZINC000040392618 563138026 /nfs/dbraw/zinc/13/80/26/563138026.db2.gz CUZDBNKFSQWNKG-OFNKIYASSA-N 1 0 481.420 4.717 1 0 JJAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-c3ccc(O)cc3)ccc21 ZINC000040411417 563140795 /nfs/dbraw/zinc/14/07/95/563140795.db2.gz MBCDOZKUCJKOAB-ONUIUJJFSA-N 1 0 453.542 4.768 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3c1cccc3F)C1CCC1)CO2 ZINC000040420595 563141330 /nfs/dbraw/zinc/14/13/30/563141330.db2.gz YMDLBNGECVYLRP-GOSISDBHSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO O=C(COc1cccc(Cl)c1)N[C@H]1CCC[N@@H+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 ZINC000040422525 563141880 /nfs/dbraw/zinc/14/18/80/563141880.db2.gz GHUKLTCOUXCITL-FQEVSTJZSA-N 1 0 492.929 4.704 1 0 JJAFRO O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)C[C@@H]1C[NH+]1CCCC1 ZINC000040424280 563142752 /nfs/dbraw/zinc/14/27/52/563142752.db2.gz IJYOWWPKHSRVLX-QFIPXVFZSA-N 1 0 454.039 4.910 1 0 JJAFRO COc1ccccc1[C@@H](C[NH+](C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000040504533 563144822 /nfs/dbraw/zinc/14/48/22/563144822.db2.gz ZCWWIZSJJLGMGW-JOCHJYFZSA-N 1 0 471.992 4.974 1 0 JJAFRO COc1ccc(-c2cc3ncn(-c4ccc(OCC[NH+]5CCCC5)c(OC)c4)c(=O)c3s2)cc1 ZINC000040567290 563146020 /nfs/dbraw/zinc/14/60/20/563146020.db2.gz ZTNBIEKDJCSBRV-UHFFFAOYSA-N 1 0 477.586 4.606 1 0 JJAFRO C[C@@H]1CCC[C@H](C)[N@H+]1Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 ZINC000040568215 563146167 /nfs/dbraw/zinc/14/61/67/563146167.db2.gz HHQBGLFFTJIAEO-CTWZREHQSA-N 1 0 477.668 4.833 1 0 JJAFRO COc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5C)CCCn64)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040863654 563150604 /nfs/dbraw/zinc/15/06/04/563150604.db2.gz FYNNMERZFRIPTE-RYSHCBBCSA-N 1 0 482.624 4.604 1 0 JJAFRO CC[NH+](CC)CCNc1c(C(=O)OC(C)C)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000040875290 563152220 /nfs/dbraw/zinc/15/22/20/563152220.db2.gz RRWGBFFOSXNVPS-UHFFFAOYSA-N 1 0 480.634 4.677 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2c(Cl)cccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040893802 563153548 /nfs/dbraw/zinc/15/35/48/563153548.db2.gz LJYUVBYMIPFMRT-UHFFFAOYSA-N 1 0 456.333 4.780 1 0 JJAFRO COCCCN(Cc1ccccc1-c1ccc(CN(C)CC[NH+](C)C)cc1)C(=O)Cc1ccccc1 ZINC000040901285 563154819 /nfs/dbraw/zinc/15/48/19/563154819.db2.gz VENNTGAOEMSNFB-UHFFFAOYSA-N 1 0 487.688 4.955 1 0 JJAFRO CCCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3OC)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000040918341 563156209 /nfs/dbraw/zinc/15/62/09/563156209.db2.gz UNIWDFVLOGCFJA-QVDUQQMDSA-N 1 0 470.613 4.759 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 ZINC000040937464 563158287 /nfs/dbraw/zinc/15/82/87/563158287.db2.gz MRAMSUSGNRFHDZ-HXUWFJFHSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 ZINC000040937649 563158385 /nfs/dbraw/zinc/15/83/85/563158385.db2.gz WFDMGKLHBPGAOB-GOSISDBHSA-N 1 0 455.961 4.850 1 0 in-vitro JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3c1cccc3F)CC1CC1)CO2 ZINC000040943616 563159147 /nfs/dbraw/zinc/15/91/47/563159147.db2.gz RGWFYUYDDNFMLT-SFHVURJKSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO CN1CCC[N@H+](CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040972421 563161324 /nfs/dbraw/zinc/16/13/24/563161324.db2.gz BFUXPMGBMKKASW-UHFFFAOYSA-N 1 0 459.569 4.633 1 0 JJAFRO O=C(C=C1CCN(C(=O)c2ccccc2F)CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043063226 563165903 /nfs/dbraw/zinc/16/59/03/563165903.db2.gz MKJUKAUNROWEHZ-RUZDIDTESA-N 1 0 489.566 4.671 1 0 JJAFRO C[NH+](C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1 ZINC000045168242 563173577 /nfs/dbraw/zinc/17/35/77/563173577.db2.gz JXNWCDZNDYPHEN-UHFFFAOYSA-N 1 0 498.718 4.991 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000045186823 563174163 /nfs/dbraw/zinc/17/41/63/563174163.db2.gz ALZCNPBHOPGABH-HXUWFJFHSA-N 1 0 453.590 4.719 1 0 JJAFRO CC(=O)Nc1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1 ZINC000045188147 563174748 /nfs/dbraw/zinc/17/47/48/563174748.db2.gz OPTVEJWIXRAOLU-UHFFFAOYSA-N 1 0 476.646 4.834 1 0 JJAFRO O=C(NCCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 ZINC000045189150 563175200 /nfs/dbraw/zinc/17/52/00/563175200.db2.gz MDIASQDOYHHFFV-UHFFFAOYSA-N 1 0 465.819 4.596 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045191203 563175752 /nfs/dbraw/zinc/17/57/52/563175752.db2.gz BOGRAOHADMPHOY-SFHVURJKSA-N 1 0 459.619 4.780 1 0 JJAFRO O=C(Cc1cc(=O)oc2cc(O)ccc12)N1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045191025 563175759 /nfs/dbraw/zinc/17/57/59/563175759.db2.gz AMFFFFAIMZLXFO-UHFFFAOYSA-N 1 0 499.611 4.641 1 0 JJAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc(-c5ccccc5)s4)CC3)c2c1 ZINC000045191381 563175819 /nfs/dbraw/zinc/17/58/19/563175819.db2.gz AHTMUKYFGQKKIQ-VWLOTQADSA-N 1 0 487.625 4.900 1 0 JJAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)COc3ccccc3Cl)cc2)nc1 ZINC000045191690 563175885 /nfs/dbraw/zinc/17/58/85/563175885.db2.gz ROIWMTGLROQKHH-UHFFFAOYSA-N 1 0 482.024 4.956 1 0 JJAFRO COc1ccc(NC(=O)NC2CC[NH+](CCCOc3cc(C)nc4ccccc43)CC2)cc1OC ZINC000045191542 563175946 /nfs/dbraw/zinc/17/59/46/563175946.db2.gz PRQISBRKBUOJGZ-UHFFFAOYSA-N 1 0 478.593 4.615 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)[nH+]1 ZINC000045193993 563176915 /nfs/dbraw/zinc/17/69/15/563176915.db2.gz NEGLQJLWGWXISE-VWLOTQADSA-N 1 0 485.657 4.883 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCOc2ccccc2)[nH+]1 ZINC000045195705 563177543 /nfs/dbraw/zinc/17/75/43/563177543.db2.gz LKFYBCWPJWDDSB-SANMLTNESA-N 1 0 499.590 4.755 1 0 JJAFRO CC(C)C[C@@H](C)NC(=O)[C@@H]1Cc2c3cc(F)ccc3[nH]c2C2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000045202827 563178954 /nfs/dbraw/zinc/17/89/54/563178954.db2.gz WTGIXBQJKVQYBC-IBVKSMDESA-N 1 0 476.640 4.863 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 ZINC000045210968 563179464 /nfs/dbraw/zinc/17/94/64/563179464.db2.gz ZAOCKMYTBVSBCS-LJQANCHMSA-N 1 0 471.580 4.858 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045230712 563181250 /nfs/dbraw/zinc/18/12/50/563181250.db2.gz UCFOPVZKMXSJCA-FQEVSTJZSA-N 1 0 453.590 4.719 1 0 JJAFRO Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)[nH+]2)sc1CF ZINC000045245565 563181674 /nfs/dbraw/zinc/18/16/74/563181674.db2.gz MNWNGPXPUBMEJU-UHFFFAOYSA-N 1 0 459.616 4.760 1 0 JJAFRO COC1CC[NH+](Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CC1 ZINC000045289996 563184788 /nfs/dbraw/zinc/18/47/88/563184788.db2.gz NZKQCNATTHZNGP-UHFFFAOYSA-N 1 0 498.430 4.667 1 0 JJAFRO Clc1ccc([C@@H]2[NH+]=C(N3CCN(c4ccccn4)CC3)NC3=C2CCc2ccccc23)cc1 ZINC000045299531 563185401 /nfs/dbraw/zinc/18/54/01/563185401.db2.gz MSNNRYGNMIHBPM-VWLOTQADSA-N 1 0 455.993 4.915 1 0 JJAFRO COc1cccc(C2([NH2+]C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CCCCC2)c1 ZINC000045302289 563186304 /nfs/dbraw/zinc/18/63/04/563186304.db2.gz WUHQTQBUGKLBLW-WUFINQPMSA-N 1 0 472.629 4.846 1 0 JJAFRO Cn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCC[NH+]1CCCCC1 ZINC000045320512 563187995 /nfs/dbraw/zinc/18/79/95/563187995.db2.gz PMBOIKIKZXCKLE-UHFFFAOYSA-N 1 0 455.509 4.874 1 0 JJAFRO Cc1[nH]c2ccccc2c1C1=CC[N@H+](CCN2CCOc3c(Br)cccc3C2=O)CC1 ZINC000045320610 563188037 /nfs/dbraw/zinc/18/80/37/563188037.db2.gz XIKFYWHFMDTDFE-UHFFFAOYSA-N 1 0 480.406 4.863 1 0 JJAFRO Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCC[NH+]1CCSCC1 ZINC000045322570 563188558 /nfs/dbraw/zinc/18/85/58/563188558.db2.gz UTSIHDOKWQWVHL-UHFFFAOYSA-N 1 0 472.014 4.812 1 0 JJAFRO CN1CC[NH+](CC2(Nc3nccc(NCc4ccc(Cl)cc4Cl)n3)CCCCC2)CC1 ZINC000045323490 563188916 /nfs/dbraw/zinc/18/89/16/563188916.db2.gz GURHULQMSNBCCR-UHFFFAOYSA-N 1 0 463.457 4.758 1 0 JJAFRO C[NH+](C)CCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2 ZINC000045336422 563190230 /nfs/dbraw/zinc/19/02/30/563190230.db2.gz OPYRDOPPYYVFRR-UHFFFAOYSA-N 1 0 483.572 4.681 1 0 JJAFRO CC(=O)Nc1ccc(C[N@@H+](C)C2CCN(c3cc(NC(=O)c4cccc(C)c4)ccn3)CC2)cc1 ZINC000045339075 563190928 /nfs/dbraw/zinc/19/09/28/563190928.db2.gz OVQIPEDQYHVDOZ-UHFFFAOYSA-N 1 0 471.605 4.702 1 0 JJAFRO CN(C)C(=O)c1ccc(NC(=O)[C@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)cc1 ZINC000045370397 563193668 /nfs/dbraw/zinc/19/36/68/563193668.db2.gz SVDSEBLMCDOJKU-HSZRJFAPSA-N 1 0 472.570 4.646 1 0 JJAFRO CCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)[NH3+])cc3)cc2)cc1 ZINC000049017372 563197366 /nfs/dbraw/zinc/19/73/66/563197366.db2.gz SGGWRHXGTQJUTQ-UHFFFAOYSA-N 1 0 466.607 4.974 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000049021081 563197725 /nfs/dbraw/zinc/19/77/25/563197725.db2.gz HIRZFMOIKMLUHF-LAUBAEHRSA-N 1 0 463.529 4.553 1 0 JJAFRO CC(C)(C)c1ccc(CS[n+]2cc3ccccc3c(=O)n2Nc2ccc(Cl)nn2)cc1 ZINC000049021217 563197745 /nfs/dbraw/zinc/19/77/45/563197745.db2.gz PHNLDPHUDUFGLD-UHFFFAOYSA-O 1 0 452.991 4.602 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C ZINC000049021952 563197794 /nfs/dbraw/zinc/19/77/94/563197794.db2.gz KBYDKOYJEQUBOE-NLFFAJNJSA-N 1 0 451.640 4.832 1 0 JJAFRO COc1ccc([C@]23C[C@H]2C[N@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F ZINC000049033610 563198209 /nfs/dbraw/zinc/19/82/09/563198209.db2.gz OPTJHAAZKYNBRY-KSFYIVLOSA-N 1 0 493.555 4.562 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000049035120 563198648 /nfs/dbraw/zinc/19/86/48/563198648.db2.gz HIRZFMOIKMLUHF-UTKZUKDTSA-N 1 0 463.529 4.553 1 0 JJAFRO CN1c2ccc(OC(=O)NCCc3ccccc3)cc2[C@]2(C)CC[N@@H+](CCc3ccccc3)[C@H]12 ZINC000049036026 563198848 /nfs/dbraw/zinc/19/88/48/563198848.db2.gz GYECRVSSPZVULV-YTMVLYRLSA-N 1 0 455.602 5.000 1 0 JJAFRO O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CC[NH+](Cc2cc[nH]c(=O)c2)CC1 ZINC000049071732 563201397 /nfs/dbraw/zinc/20/13/97/563201397.db2.gz IFYRMDHAMMMFEN-UHFFFAOYSA-N 1 0 468.960 4.548 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C ZINC000049792398 563203867 /nfs/dbraw/zinc/20/38/67/563203867.db2.gz RZEKPECTALABSH-HRAATJIYSA-N 1 0 481.519 4.692 1 0 JJAFRO O=C(c1ccc(-c2cnc3c(c2)N(Cc2ccccc2)CCN3)cc1)N1CCC[C@H]1C[NH+]1CCCC1 ZINC000049808206 563204312 /nfs/dbraw/zinc/20/43/12/563204312.db2.gz MUIWEJMWBLMKMV-MHZLTWQESA-N 1 0 481.644 4.881 1 0 JJAFRO COc1ccccc1NC(=O)NC1CCC([NH+]2CCN(c3ccccc3OC(C)C)CC2)CC1 ZINC000053050526 563204953 /nfs/dbraw/zinc/20/49/53/563204953.db2.gz MVVUJPWQKLPZEE-UHFFFAOYSA-N 1 0 466.626 4.737 1 0 in-vitro JJAFRO CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(N)=[NH2+])cc21 ZINC000058555030 563207241 /nfs/dbraw/zinc/20/72/41/563207241.db2.gz MGUKYFJLHMIZJP-KJXAQDMKSA-N 1 0 477.630 4.750 1 0 JJAFRO Cc1ccc(Cl)cc1-c1cn2cc(OCCC[NH+]3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C ZINC000058655466 563208607 /nfs/dbraw/zinc/20/86/07/563208607.db2.gz QCPBJBPZEQDHDW-UHFFFAOYSA-N 1 0 499.055 4.509 1 0 JJAFRO CC(=O)Nc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12 ZINC000061906099 563210456 /nfs/dbraw/zinc/21/04/56/563210456.db2.gz CVRXBWHPGSWVHX-UHFFFAOYSA-N 1 0 467.573 4.581 3 0 JJAFRO NC(=[NH2+])c1ccc2ccc(CN(CCCn3ccnc3)C(=O)c3cccc4ccccc43)cc2c1 ZINC000101029438 581101097 /nfs/dbraw/zinc/10/10/97/581101097.db2.gz DXHIHLHABLPFQM-UHFFFAOYSA-O 1 0 462.577 4.625 1 0 JJAFRO CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](Cc4ccc(N)nc4)C3)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543206 560071129 /nfs/dbraw/zinc/07/11/29/560071129.db2.gz HEGUIDVTXOPQAK-ZYAWZJGOSA-N 1 0 477.693 4.909 1 0 biogenic,in-vitro JJAFRO 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 560072576 /nfs/dbraw/zinc/07/25/76/560072576.db2.gz HJXUJLZGVFLNMQ-KUAMZUJPSA-N 1 0 481.633 4.966 1 0 biogenic,in-vitro JJAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1 ZINC000000835564 562919218 /nfs/dbraw/zinc/91/92/18/562919218.db2.gz FNIOXNWZCPVAER-UHFFFAOYSA-N 1 0 469.585 4.592 1 0 JJAFRO COCn1c2ccccc2n(C2CC[NH+](CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000003990523 562931704 /nfs/dbraw/zinc/93/17/04/562931704.db2.gz HODPFCFYQOZXPB-AREMUKBSSA-N 1 0 481.637 4.855 1 0 JJAFRO COc1ccc(CCNC(=O)[C@H]2CCC[N@H+](Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC ZINC000004099239 562932309 /nfs/dbraw/zinc/93/23/09/562932309.db2.gz JWIFXVSSCMAOEP-QFIPXVFZSA-N 1 0 477.605 4.547 3 0 JJAFRO CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)C1=O ZINC000013083032 562961269 /nfs/dbraw/zinc/96/12/69/562961269.db2.gz RLRCKHHYPDUBFI-HSZRJFAPSA-N 1 0 481.637 4.738 3 0 JJAFRO CN1CCN(CC[NH+]2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O ZINC000013452509 562964809 /nfs/dbraw/zinc/96/48/09/562964809.db2.gz NPXVUDZHAJFOPS-UHFFFAOYSA-N 1 0 454.977 4.970 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 ZINC000013526234 562971514 /nfs/dbraw/zinc/97/15/14/562971514.db2.gz FDRALTFJSNMYQH-UHFFFAOYSA-N 1 0 470.057 4.879 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 ZINC000013526333 562971568 /nfs/dbraw/zinc/97/15/68/562971568.db2.gz IEARDXOAQBZYGW-PKNBQFBNSA-N 1 0 462.421 4.734 1 0 JJAFRO CN(C[C@@H](CC[NH+]1CC(n2ccnc2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 ZINC000013534640 562972501 /nfs/dbraw/zinc/97/25/01/562972501.db2.gz XYMTYZDAWWKBMX-HXUWFJFHSA-N 1 0 457.405 4.993 1 0 JJAFRO O=S(=O)(c1ccc(Cl)cc1)N1CC=C(c2ccc3[nH]cc(CC[NH+]4CCCC4)c3c2)CC1 ZINC000013589451 562977929 /nfs/dbraw/zinc/97/79/29/562977929.db2.gz CILLXOQPSGIMRZ-UHFFFAOYSA-N 1 0 470.038 4.938 1 0 JJAFRO C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccc(Oc5ccccc5)cc4)C3=O)cc12 ZINC000013603468 562978514 /nfs/dbraw/zinc/97/85/14/562978514.db2.gz LSYXOPPJMZUQIF-HHHXNRCGSA-N 1 0 482.584 4.727 1 0 JJAFRO CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)cc1 ZINC000013609628 562979144 /nfs/dbraw/zinc/97/91/44/562979144.db2.gz SFKSQGMDOMSIRP-DEOSSOPVSA-N 1 0 493.579 4.734 1 0 JJAFRO O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cn(CC[NH+]3CCCC3)nc2c1 ZINC000013610010 562979246 /nfs/dbraw/zinc/97/92/46/562979246.db2.gz MRXDMWFDJNNKTP-UHFFFAOYSA-N 1 0 454.574 4.892 1 0 JJAFRO COc1cc(OC)c([C@@H](CC[NH+]2CCCCC2)c2ccc(N(C)C)cc2)c2oc(=O)ccc12 ZINC000013661209 562982267 /nfs/dbraw/zinc/98/22/67/562982267.db2.gz PZNDZUJPIAQEEO-NRFANRHFSA-N 1 0 450.579 4.884 3 0 JJAFRO O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CC[N@H+]3CC[C@H](O)C3)cc2c1 ZINC000013685211 562984335 /nfs/dbraw/zinc/98/43/35/562984335.db2.gz FKEHSKGAWARCKO-QFIPXVFZSA-N 1 0 457.534 4.539 1 0 JJAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1ccc(C(F)(F)F)cc1 ZINC000013747122 562988379 /nfs/dbraw/zinc/98/83/79/562988379.db2.gz JBRMKWSIIOLAAC-UHFFFAOYSA-N 1 0 462.541 4.647 1 0 JJAFRO CC1(C)SCN(CCCC[NH+]2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O ZINC000013759407 562989187 /nfs/dbraw/zinc/98/91/87/562989187.db2.gz SGVMQOUZKGKJHX-UHFFFAOYSA-N 1 0 462.663 4.844 1 0 JJAFRO COc1cccc2c1CCC[C@H]2C[N@H+](C)CCc1ccc2c(c1)CCN2S(=O)(=O)C(F)(F)F ZINC000013761430 562989862 /nfs/dbraw/zinc/98/98/62/562989862.db2.gz IJIMJDVPTINCOD-IBGZPJMESA-N 1 0 482.568 4.502 1 0 JJAFRO CCOCC[N@H+](C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013781675 562992261 /nfs/dbraw/zinc/99/22/61/562992261.db2.gz YTQSLBWDJWCDNE-QHCPKHFHSA-N 1 0 450.689 4.920 1 0 JJAFRO CC(C)C[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000013782400 562992559 /nfs/dbraw/zinc/99/25/59/562992559.db2.gz RBEYXXYVZSWZGN-YGZVCBRSSA-N 1 0 452.639 4.861 1 0 JJAFRO C=CC(=O)Nc1cc2c(cc1OCCCC[NH+](C)C)ncnc2Nc1cccc(Br)c1 ZINC000013806947 562995273 /nfs/dbraw/zinc/99/52/73/562995273.db2.gz DKBAOZZHNYPUBZ-UHFFFAOYSA-N 1 0 484.398 4.981 1 0 JJAFRO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2COc2ccccc21 ZINC000013820494 562997328 /nfs/dbraw/zinc/99/73/28/562997328.db2.gz WFBRTRANZRRTAH-NDEPHWFRSA-N 1 0 459.565 4.526 1 0 JJAFRO O=C(CC[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820587 562997552 /nfs/dbraw/zinc/99/75/52/562997552.db2.gz FCKJJBUPRCAWSV-MHZLTWQESA-N 1 0 461.606 4.849 1 0 JJAFRO CC[NH+](CC)CC[C@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(C)cc(=O)oc21 ZINC000013830693 562999236 /nfs/dbraw/zinc/99/92/36/562999236.db2.gz SYGVZHNOQSGBAN-GOSISDBHSA-N 1 0 453.535 4.711 1 0 JJAFRO CN(C[C@H](c1cccc2c1OCO2)N1CCC([NH+]2CCCCC2)CC1)C(=O)Cc1ccccc1Cl ZINC000013835155 563001293 /nfs/dbraw/zinc/00/12/93/563001293.db2.gz FXCOGDWCXOXCRA-RUZDIDTESA-N 1 0 498.067 4.761 1 0 JJAFRO Cc1cccc(Cl)c1Nc1nc2ccc(NCCCN3CCOCC3)cc2n2c[nH+]cc12 ZINC000013860321 563002104 /nfs/dbraw/zinc/00/21/04/563002104.db2.gz NJEWFTNAJNXJQO-UHFFFAOYSA-N 1 0 450.974 4.722 1 0 JJAFRO NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1 ZINC000014950640 563007159 /nfs/dbraw/zinc/00/71/59/563007159.db2.gz NTLLPLUWZPVXAP-UHFFFAOYSA-N 1 0 489.461 4.766 1 0 JJAFRO CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(N)=[NH2+])cc21 ZINC000014951026 563007234 /nfs/dbraw/zinc/00/72/34/563007234.db2.gz MGUKYFJLHMIZJP-NWSQWKLXSA-N 1 0 477.630 4.750 1 0 JJAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12 ZINC000014961777 563008425 /nfs/dbraw/zinc/00/84/25/563008425.db2.gz XGYHYTSMABCFHU-KRWDZBQOSA-N 1 0 488.441 4.839 1 0 JJAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C ZINC000014967491 563009444 /nfs/dbraw/zinc/00/94/44/563009444.db2.gz ZNJMRVDDTCUBGP-NDEVUPSOSA-N 1 0 499.696 4.505 1 0 JJAFRO COc1ccc2c(c1)CC[C@H](C[NH+]1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@@H]2O ZINC000022032716 563016749 /nfs/dbraw/zinc/01/67/49/563016749.db2.gz FSRMMAHULNGWDT-OFSOJUDTSA-N 1 0 486.656 4.715 1 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CC[N@@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924582 563017353 /nfs/dbraw/zinc/01/73/53/563017353.db2.gz DZFNPOZRQHNAAX-NHCUHLMSSA-N 1 0 456.652 4.928 1 0 JJAFRO O[C@@H](CNc1ccccc1)CN1CC[NH+](CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926435 563017609 /nfs/dbraw/zinc/01/76/09/563017609.db2.gz NJFCKKCVEJMXRS-MHZLTWQESA-N 1 0 465.588 4.577 1 0 JJAFRO COc1ccc(CN(CCCN2CC[NH+](CCCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925712 563017692 /nfs/dbraw/zinc/01/76/92/563017692.db2.gz IRFGAOJZUONKCE-UHFFFAOYSA-N 1 0 458.650 4.737 1 0 JJAFRO C[C@@](O)(C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927040 563017785 /nfs/dbraw/zinc/01/77/85/563017785.db2.gz OHPAOOGXAIKXAT-MUUNZHRXSA-N 1 0 466.572 4.596 1 0 JJAFRO O[C@H]1CCCCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927588 563017921 /nfs/dbraw/zinc/01/79/21/563017921.db2.gz GSPGDBDJPGSDCB-OZXSUGGESA-N 1 0 458.593 4.630 1 0 JJAFRO O[C@@H](COc1cccc2ccccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022934341 563018747 /nfs/dbraw/zinc/01/87/47/563018747.db2.gz HCAARZRRSRHWTD-HHHXNRCGSA-N 1 0 452.598 4.987 1 0 JJAFRO Fc1ccc(C(OCCN2CC[NH+](CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1 ZINC000022938605 563019172 /nfs/dbraw/zinc/01/91/72/563019172.db2.gz YSPRAXVSVOUKSE-UHFFFAOYSA-N 1 0 451.561 4.716 1 0 JJAFRO O[C@H](COc1ccccc1)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156536 563022678 /nfs/dbraw/zinc/02/26/78/563022678.db2.gz QANOARAUKJDLGL-AHWVRZQESA-N 1 0 470.535 4.852 1 0 JJAFRO CC(C)N(CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)c1ccccc1 ZINC000026266810 563024845 /nfs/dbraw/zinc/02/48/45/563024845.db2.gz GECUSIZVKHTWBS-HHHXNRCGSA-N 1 0 470.057 4.880 1 0 JJAFRO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCC[NH+]1CCC(c2ccccc2)CC1 ZINC000026281520 563025379 /nfs/dbraw/zinc/02/53/79/563025379.db2.gz YOOUNLNKTHKXOV-UHFFFAOYSA-N 1 0 453.586 4.752 1 0 JJAFRO O=C1NCN(c2cccc(Br)c2)C12CC[NH+]([C@H]1Cc3cccc4cccc1c34)CC2 ZINC000026395939 563027349 /nfs/dbraw/zinc/02/73/49/563027349.db2.gz AVSGXJXRFGUGTJ-QFIPXVFZSA-N 1 0 462.391 4.628 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CC[NH+]1CCN(c2ccc(C)cn2)CC1)O3 ZINC000026474464 563028009 /nfs/dbraw/zinc/02/80/09/563028009.db2.gz QWHSBYINCXCKII-DEOSSOPVSA-N 1 0 468.601 4.999 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CCCCC2)CC[C@]314 ZINC000026496142 563028742 /nfs/dbraw/zinc/02/87/42/563028742.db2.gz BUCQPZTYYWJXTA-FQYQUSJJSA-N 1 0 456.586 4.743 1 0 JJAFRO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(=O)OC)c2)c2c([nH+]1)CCCC2 ZINC000026577372 563030801 /nfs/dbraw/zinc/03/08/01/563030801.db2.gz RAWVDPIMDSZLII-UHFFFAOYSA-N 1 0 469.545 4.736 1 0 JJAFRO CN(C[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000026645787 563031705 /nfs/dbraw/zinc/03/17/05/563031705.db2.gz HSCOVCSSXNUUHY-AREMUKBSSA-N 1 0 463.647 4.756 1 0 JJAFRO O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000027206252 563041726 /nfs/dbraw/zinc/04/17/26/563041726.db2.gz XIDQDPPMVSCHMG-UHFFFAOYSA-N 1 0 466.010 4.915 1 0 JJAFRO CCOC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 ZINC000027733116 563050810 /nfs/dbraw/zinc/05/08/10/563050810.db2.gz SHYABCPNNDLAJJ-SFTDATJTSA-N 1 0 478.998 4.632 1 0 JJAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734948 563050871 /nfs/dbraw/zinc/05/08/71/563050871.db2.gz TYLZCCFVRQZFJF-GOTSBHOMSA-N 1 0 477.026 4.802 1 0 JJAFRO COc1ccccc1N1CC[NH+](CC[C@H]2OCC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027741385 563051063 /nfs/dbraw/zinc/05/10/63/563051063.db2.gz OKOJZIOPFJYWFI-HSZRJFAPSA-N 1 0 454.611 4.565 1 0 JJAFRO COc1cc2c(cc1OC)[C@](CCC[NH+]1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)OCC2 ZINC000027891793 563052912 /nfs/dbraw/zinc/05/29/12/563052912.db2.gz JWQQVNKOZLYQGV-LJAQVGFWSA-N 1 0 491.607 4.657 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2c(C)noc2CCc2cccc(OC)c2)C1C(=O)OCC ZINC000028011511 563054750 /nfs/dbraw/zinc/05/47/50/563054750.db2.gz WPDNSRXMIZWUDL-UVDRRRQGSA-N 1 0 468.550 4.978 1 0 JJAFRO CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000028123394 563056907 /nfs/dbraw/zinc/05/69/07/563056907.db2.gz KAVRLJPLJJCFAS-WUFINQPMSA-N 1 0 485.628 4.820 1 0 JJAFRO CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000028124121 563056934 /nfs/dbraw/zinc/05/69/34/563056934.db2.gz ZVLWOQFBOPCPAM-SXOMAYOGSA-N 1 0 471.601 4.950 1 0 JJAFRO CC(C)(C)[NH2+]CCCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028332273 563059710 /nfs/dbraw/zinc/05/97/10/563059710.db2.gz ZCTNOCFAKKJUCT-VWLOTQADSA-N 1 0 495.664 4.994 1 0 JJAFRO COC(=O)COc1ccc(COc2ccc3cc([C@@H]([C@@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028338347 563060140 /nfs/dbraw/zinc/06/01/40/563060140.db2.gz VXPLIKXVYZZBFD-PIIWDFAUSA-N 1 0 473.573 4.707 1 0 JJAFRO CC(C)[N@H+](C)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028343933 563060652 /nfs/dbraw/zinc/06/06/52/563060652.db2.gz VXCCXGIHQRKNMQ-RUZDIDTESA-N 1 0 481.637 4.556 1 0 JJAFRO O=C(NC[C@H]1CCC[N@@H+](C2CCN(Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472183 563065523 /nfs/dbraw/zinc/06/55/23/563065523.db2.gz CGQOZPVLKVIFSO-JOCHJYFZSA-N 1 0 477.052 4.995 1 0 JJAFRO O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CC[NH+]2CCC(O)CC2)c1 ZINC000028522504 563066610 /nfs/dbraw/zinc/06/66/10/563066610.db2.gz ZDTYYPHCFHTODO-UHFFFAOYSA-N 1 0 471.561 4.929 1 0 JJAFRO O=C(CCCC[NH+]1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 ZINC000028647039 563073448 /nfs/dbraw/zinc/07/34/48/563073448.db2.gz BKLTUUCUCWMDJW-UHFFFAOYSA-N 1 0 489.491 4.630 1 0 JJAFRO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@@H](C)c4ccccc4)CC3)ncn2)s1 ZINC000028701998 563074561 /nfs/dbraw/zinc/07/45/61/563074561.db2.gz YAKTZLCCHRJSRU-KRWDZBQOSA-N 1 0 474.590 4.720 1 0 JJAFRO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(NC(=O)Nc3cc(F)cc(O[C@H]4CCOC4)c3)CC1)=CC2 ZINC000028708707 563075833 /nfs/dbraw/zinc/07/58/33/563075833.db2.gz URWHAOALOBMNSF-OEOAZWSVSA-N 1 0 457.590 4.572 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCOc2ccc(-c3cn4cccc(C)c4n3)cc2)CC1 ZINC000028711421 563076459 /nfs/dbraw/zinc/07/64/59/563076459.db2.gz WMZWVTIIHJJKKR-UHFFFAOYSA-N 1 0 456.590 4.909 1 0 JJAFRO CCC[N@H+](CCCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000028763059 563078410 /nfs/dbraw/zinc/07/84/10/563078410.db2.gz JYCRWHDGIJVTAM-QFIPXVFZSA-N 1 0 470.654 4.981 1 0 JJAFRO Clc1ccc(COc2ccc(Br)cc2CN2CCC(N3CC[NH2+]CC3)CC2)cc1 ZINC000028822111 563080966 /nfs/dbraw/zinc/08/09/66/563080966.db2.gz UTGUYHARYZFXKR-UHFFFAOYSA-N 1 0 478.862 4.551 1 0 JJAFRO C[NH+]1CCN(c2c(C=C3SC(=S)NC3=O)c(-c3ccccc3)nn2-c2ccccc2)CC1 ZINC000028822839 563081308 /nfs/dbraw/zinc/08/13/08/563081308.db2.gz BGQSOXLRMUQFAS-SILNSSARSA-N 1 0 461.616 4.620 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)[NH2+]CCC(C)C)s1 ZINC000028827393 563083088 /nfs/dbraw/zinc/08/30/88/563083088.db2.gz DIAWNMMXXFCLKG-KXBFYZLASA-N 1 0 466.598 4.584 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)[NH2+]CCC(C)C)s1 ZINC000028827394 563083118 /nfs/dbraw/zinc/08/31/18/563083118.db2.gz ZZJSZMTWFYMNNJ-QRWLVFNGSA-N 1 0 480.625 4.893 1 0 JJAFRO CCOC(=O)N[C@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869432 563083978 /nfs/dbraw/zinc/08/39/78/563083978.db2.gz PIFJHAXQZFBLCQ-QFIPXVFZSA-N 1 0 482.477 4.958 1 0 JJAFRO CC[C@@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@@H+]1C ZINC000028953892 563088088 /nfs/dbraw/zinc/08/80/88/563088088.db2.gz SIDVBQDFMHLOEZ-CJFMBICVSA-N 1 0 475.637 4.723 1 0 JJAFRO O=C(NCC[NH2+]Cc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCC3)sc2c1 ZINC000028967634 563089444 /nfs/dbraw/zinc/08/94/44/563089444.db2.gz HEWUCUOUQISOGV-UHFFFAOYSA-N 1 0 458.587 4.708 1 0 JJAFRO CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000029039405 563091194 /nfs/dbraw/zinc/09/11/94/563091194.db2.gz VIJXUIGGXKXKQZ-ODGPQVTHSA-N 1 0 459.993 4.561 1 0 JJAFRO CC(C)[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1 ZINC000029042496 563091818 /nfs/dbraw/zinc/09/18/18/563091818.db2.gz ZCCQJRPGTUXMST-UHFFFAOYSA-N 1 0 464.013 4.763 1 0 JJAFRO O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1C[NH+]1CCCC1 ZINC000029044307 563092163 /nfs/dbraw/zinc/09/21/63/563092163.db2.gz XGRAVLAUZKWSQZ-RBBKRZOGSA-N 1 0 470.038 4.587 1 0 JJAFRO O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@H]1C[NH+]1CCCC1 ZINC000029044310 563092165 /nfs/dbraw/zinc/09/21/65/563092165.db2.gz XGRAVLAUZKWSQZ-IFMALSPDSA-N 1 0 470.038 4.587 1 0 JJAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000029125937 563095009 /nfs/dbraw/zinc/09/50/09/563095009.db2.gz YHKIFARXBYKNQP-UHFFFAOYSA-N 1 0 485.049 4.659 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C ZINC000029127197 563095557 /nfs/dbraw/zinc/09/55/57/563095557.db2.gz TUZSKSVCURDDOD-UHFFFAOYSA-N 1 0 492.527 4.522 1 0 JJAFRO CN(C(=O)CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2cc[nH+]cc2)CC1 ZINC000029132614 563097376 /nfs/dbraw/zinc/09/73/76/563097376.db2.gz PBHIXPUHPSKDPM-UHFFFAOYSA-N 1 0 486.037 4.570 1 0 JJAFRO Cc1cccc(C(=O)Nc2ccc3nc(NC4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134340 563097814 /nfs/dbraw/zinc/09/78/14/563097814.db2.gz RZKSWWTVKCZIAG-UHFFFAOYSA-N 1 0 484.604 4.560 1 0 JJAFRO Oc1ccc([C@@H]2[C@@H](O)c3ccc(O)cc3O[C@@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 ZINC000029218827 563098748 /nfs/dbraw/zinc/09/87/48/563098748.db2.gz FKPQJDFSZNBBPP-OZNIXHKMSA-N 1 0 461.558 4.913 1 0 JJAFRO CC1=C(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C ZINC000029343335 563101209 /nfs/dbraw/zinc/10/12/09/563101209.db2.gz AADBHVDMLFAXQC-HSZRJFAPSA-N 1 0 499.577 4.710 1 0 JJAFRO O=C(c1cc(O)cc(O)c1)N1CC[C@H]([NH2+]Cc2ccnc3ccccc23)C[C@H]1Cc1ccccc1 ZINC000029393297 563101957 /nfs/dbraw/zinc/10/19/57/563101957.db2.gz DOXKBIISJMVOAL-BJKOFHAPSA-N 1 0 467.569 4.652 1 0 JJAFRO O=c1[nH]c2ccccc2n1CC[NH+]1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 ZINC000029556681 563106654 /nfs/dbraw/zinc/10/66/54/563106654.db2.gz HFTSSANFWVUTTO-UHFFFAOYSA-N 1 0 466.589 4.716 1 0 JJAFRO CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CC[NH+](CCCCCCc1ccccc1)CC2 ZINC000032063524 563109537 /nfs/dbraw/zinc/10/95/37/563109537.db2.gz FDWPPSXZXOZKJQ-VWLOTQADSA-N 1 0 455.687 4.797 1 0 JJAFRO O=C1NCCc2ccc3c(c21)C[C@@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3 ZINC000034841902 563116675 /nfs/dbraw/zinc/11/66/75/563116675.db2.gz SPGIAGWDWLGCMY-LJQANCHMSA-N 1 0 489.513 4.784 1 0 JJAFRO Cc1noc2c1c(=O)n(CCCC[NH+]1CCN(c3cccc(Cl)c3)CC1)nc2-c1ccccc1 ZINC000035080165 563119046 /nfs/dbraw/zinc/11/90/46/563119046.db2.gz NTPIATVXXGNVTL-UHFFFAOYSA-N 1 0 477.996 4.616 1 0 JJAFRO Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCC[NH+]1CCCC1 ZINC000035935042 563121368 /nfs/dbraw/zinc/12/13/68/563121368.db2.gz UAVPDLMEWXPRFE-UHFFFAOYSA-N 1 0 458.484 4.833 1 0 JJAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCNC(=O)Nc3ccccc3)CC2)cc(C(F)(F)F)n1 ZINC000036089336 563122008 /nfs/dbraw/zinc/12/20/08/563122008.db2.gz NUYNDLVLQFHYBG-UHFFFAOYSA-N 1 0 478.563 4.517 1 0 JJAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH2+]C5CCCC5)C4)C3)s2)cc1 ZINC000036151876 563122844 /nfs/dbraw/zinc/12/28/44/563122844.db2.gz LOQGQTGDHJNCMM-RPWUZVMVSA-N 1 0 494.705 4.850 1 0 JJAFRO CN(C)C(=O)[C@@H]1[NH2+][C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1 ZINC000036184576 563123677 /nfs/dbraw/zinc/12/36/77/563123677.db2.gz XTJVNDMNVIYGHY-QDMVCWPOSA-N 1 0 474.432 4.832 1 0 JJAFRO O=C(NCc1cccc2cc(C[NH+]3CCC(O)CC3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270581 563125131 /nfs/dbraw/zinc/12/51/31/563125131.db2.gz OLFNWPFUFOIYFQ-UHFFFAOYSA-N 1 0 469.560 4.928 1 0 JJAFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccccc3C2)CC1 ZINC000036351915 563127170 /nfs/dbraw/zinc/12/71/70/563127170.db2.gz YQIYAENRFJRKMN-QFIPXVFZSA-N 1 0 459.009 4.508 1 0 JJAFRO COc1cc(OC)c([C@@H](CC[N@@H+]2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000036378313 563127279 /nfs/dbraw/zinc/12/72/79/563127279.db2.gz VIPRTRNGEWTKTJ-HKUYNNGSSA-N 1 0 465.546 4.793 3 0 JJAFRO O=C1NC[C@H](c2ccc(F)cc2)C12CC[NH+]([C@H]1CCCC[C@]1(O)c1ccc(C(F)(F)F)cc1)CC2 ZINC000038147524 563131799 /nfs/dbraw/zinc/13/17/99/563131799.db2.gz RJCOLWKHVTYCRE-UMFSSWHCSA-N 1 0 490.541 4.971 1 0 JJAFRO CC(C)C[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000038151877 563132379 /nfs/dbraw/zinc/13/23/79/563132379.db2.gz RBEYXXYVZSWZGN-RASJMTDNSA-N 1 0 452.639 4.861 1 0 JJAFRO CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H]([NH2+][C@H]2CCOC[C@@H]2C)C1 ZINC000038270128 563133760 /nfs/dbraw/zinc/13/37/60/563133760.db2.gz NMYCPGLFRHGTSV-PYTYSOFPSA-N 1 0 481.603 4.564 1 0 JJAFRO CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H]([NH2+][C@@H]2CCOC[C@H]2C)C1 ZINC000038270129 563133769 /nfs/dbraw/zinc/13/37/69/563133769.db2.gz NMYCPGLFRHGTSV-YTAKYCMFSA-N 1 0 481.603 4.564 1 0 JJAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(c6ccc(F)cc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000038310359 563133780 /nfs/dbraw/zinc/13/37/80/563133780.db2.gz BDMTUERRROGKMS-JBBYIMJQSA-N 1 0 470.673 4.691 1 0 JJAFRO CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1 ZINC000038577753 563135121 /nfs/dbraw/zinc/13/51/21/563135121.db2.gz ZUHGWKKVGZYBPH-WUFINQPMSA-N 1 0 491.676 4.561 1 0 JJAFRO COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1[NH+](C)C ZINC000040392619 563138021 /nfs/dbraw/zinc/13/80/21/563138021.db2.gz CUZDBNKFSQWNKG-REWPJTCUSA-N 1 0 481.420 4.717 1 0 JJAFRO CC(=O)c1ccc(-c2ccc3c(c2)[nH]nc3-c2nc3c(cccc3N3CC[NH+](C)CC3)[nH]2)cc1 ZINC000040401136 563139499 /nfs/dbraw/zinc/13/94/99/563139499.db2.gz RYPZLFZFYMAFNB-UHFFFAOYSA-N 1 0 450.546 4.728 1 0 JJAFRO Nc1ccc(-c2ccccc2F)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040404187 563139821 /nfs/dbraw/zinc/13/98/21/563139821.db2.gz TYKXYCJXHZGPIA-UHFFFAOYSA-N 1 0 472.564 4.685 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2 ZINC000040411380 563140786 /nfs/dbraw/zinc/14/07/86/563140786.db2.gz RTBRYAGVXCGXOY-FQEVSTJZSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO O=C1CC[C@](c2cccc(Cl)c2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040430191 563143541 /nfs/dbraw/zinc/14/35/41/563143541.db2.gz YUNPCQWVQPGUQN-HSZRJFAPSA-N 1 0 475.814 4.689 1 0 JJAFRO CN1CC[NH+](C[C@H](c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c2ccccc2)CC1 ZINC000040466882 563144317 /nfs/dbraw/zinc/14/43/17/563144317.db2.gz RESQPLHBENEFJO-VWLOTQADSA-N 1 0 497.046 4.651 1 0 JJAFRO COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)oc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040567731 563146077 /nfs/dbraw/zinc/14/60/77/563146077.db2.gz VAUOWVXUINJCEI-UHFFFAOYSA-N 1 0 465.937 4.782 1 0 JJAFRO CC[NH+]1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc32)CC1 ZINC000040875159 563152248 /nfs/dbraw/zinc/15/22/48/563152248.db2.gz LUIIROHZDFQLOA-UHFFFAOYSA-N 1 0 495.027 4.725 1 0 JJAFRO Cc1cccc(C)c1C(=O)N1CCC([N@@H+]2CCC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040898294 563154215 /nfs/dbraw/zinc/15/42/15/563154215.db2.gz SYUNJBJBUZVBCW-MHZLTWQESA-N 1 0 473.661 4.811 1 0 JJAFRO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532)c1ccc2ccccc2c1 ZINC000040900931 563154732 /nfs/dbraw/zinc/15/47/32/563154732.db2.gz KUNNDVWENYFGKD-QQZIBPAVSA-N 1 0 495.575 4.543 1 0 JJAFRO C[NH+](C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1 ZINC000040933075 563156729 /nfs/dbraw/zinc/15/67/29/563156729.db2.gz ZEOFRHGPIZLTSA-UHFFFAOYSA-N 1 0 482.588 4.531 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3c1cccc3F)CC1CC1)CO2 ZINC000040943614 563159126 /nfs/dbraw/zinc/15/91/26/563159126.db2.gz RGWFYUYDDNFMLT-GOSISDBHSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO c1ccc2c(c1)c1c(n2CCc2nnnn2CC[NH+]2CCCCC2)-c2ccccc2SCC1 ZINC000040943683 563159132 /nfs/dbraw/zinc/15/91/32/563159132.db2.gz XSNSWKXCURCTNK-UHFFFAOYSA-N 1 0 458.635 4.672 1 0 JJAFRO O=C(NCCc1ccc(OCC[NH+]2CCCC2)c(Br)c1)c1cccc(Br)c1 ZINC000043060505 563165634 /nfs/dbraw/zinc/16/56/34/563165634.db2.gz FQVREDBEJMCMBX-UHFFFAOYSA-N 1 0 496.243 4.659 1 0 JJAFRO CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043073988 563166534 /nfs/dbraw/zinc/16/65/34/563166534.db2.gz VPRUUPSNGKFQJD-HSZRJFAPSA-N 1 0 477.674 4.634 1 0 JJAFRO COc1ccccc1Oc1ccccc1C[NH+]1CCC2(CCN(C(=O)c3ccc[nH]c3=O)CC2)CC1 ZINC000043132640 563167803 /nfs/dbraw/zinc/16/78/03/563167803.db2.gz AQTZHUHBIRXOHR-UHFFFAOYSA-N 1 0 487.600 4.694 1 0 JJAFRO C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(cc[nH+]c3N)c2)c2ccc1cc2 ZINC000043169723 563168049 /nfs/dbraw/zinc/16/80/49/563168049.db2.gz XQDFKGVDOCCXNS-NSYGIPOTSA-N 1 0 481.556 4.952 1 0 JJAFRO CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)[nH+]cc1C(F)(F)F ZINC000043197985 563168432 /nfs/dbraw/zinc/16/84/32/563168432.db2.gz HUDDQUVHBFKQLZ-UHFFFAOYSA-N 1 0 457.456 4.649 1 0 JJAFRO CCCCC[N@@H+]1CC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045168064 563173585 /nfs/dbraw/zinc/17/35/85/563173585.db2.gz CRSBRIPGJPFCGF-FQEVSTJZSA-N 1 0 483.556 4.501 1 0 JJAFRO Cc1ccc2cc(NCCCCCCCCON3C(=N)NC(N)=[NH+]C34CCCCC4)ccc2n1 ZINC000045193921 563176874 /nfs/dbraw/zinc/17/68/74/563176874.db2.gz RFADMKSIXORFGD-UHFFFAOYSA-N 1 0 465.646 4.833 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000045201435 563178219 /nfs/dbraw/zinc/17/82/19/563178219.db2.gz JGPBZSWHAAAROI-OAQYLSRUSA-N 1 0 497.583 4.891 1 0 JJAFRO Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)[nH+]1 ZINC000045226754 563179718 /nfs/dbraw/zinc/17/97/18/563179718.db2.gz WIQUJCPYZJQRSA-QHCPKHFHSA-N 1 0 453.631 4.799 1 0 JJAFRO Cc1cccc2c3c([nH]c21)C1(CC[NH+](Cc2ccccc2)CC1)N[C@@H](C(=O)NCc1ccccc1)C3 ZINC000045228805 563180524 /nfs/dbraw/zinc/18/05/24/563180524.db2.gz XFWFTGSSOSUICL-HHHXNRCGSA-N 1 0 478.640 4.798 1 0 JJAFRO Cc1cc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 ZINC000045229621 563180907 /nfs/dbraw/zinc/18/09/07/563180907.db2.gz WKPBQYTUNPPPTR-KRWDZBQOSA-N 1 0 494.444 4.672 1 0 JJAFRO Cc1cc(OCCC[N@@H+]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 ZINC000045229624 563180962 /nfs/dbraw/zinc/18/09/62/563180962.db2.gz WKPBQYTUNPPPTR-QGZVFWFLSA-N 1 0 494.444 4.672 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045231131 563181292 /nfs/dbraw/zinc/18/12/92/563181292.db2.gz RWFCGHLDAASRLC-NRFANRHFSA-N 1 0 497.583 4.891 1 0 JJAFRO CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CC[NH+](CCc3ncc[nH]3)CC2)cc1 ZINC000045256210 563182701 /nfs/dbraw/zinc/18/27/01/563182701.db2.gz UHIQNBBDQHKNJV-UHFFFAOYSA-N 1 0 475.637 4.746 1 0 JJAFRO O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](N1CCC([NH+]2CCCCC2)CC1)CC3 ZINC000045320159 563187968 /nfs/dbraw/zinc/18/79/68/563187968.db2.gz QACAKMZSHDZBFH-XMMPIXPASA-N 1 0 490.717 4.898 1 0 JJAFRO CCOc1cccc(C(=O)Nc2cccc(CN3CCC[N@H+](Cc4ccc(O)cc4)CC3)c2)c1 ZINC000045321955 563188360 /nfs/dbraw/zinc/18/83/60/563188360.db2.gz DTOVBQOFHGXZPA-UHFFFAOYSA-N 1 0 459.590 4.751 1 0 JJAFRO Cc1ccc(O)cc1Nc1ccnc2cc(-c3cccc(C[NH2+]CCS(C)(=O)=O)c3)ccc21 ZINC000045323697 563188913 /nfs/dbraw/zinc/18/89/13/563188913.db2.gz KIJRKJOSLHODMF-UHFFFAOYSA-N 1 0 461.587 4.794 1 0 JJAFRO C[NH+](C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2 ZINC000045336742 563190324 /nfs/dbraw/zinc/19/03/24/563190324.db2.gz SYWUIAOLWMUYTP-UHFFFAOYSA-N 1 0 483.572 4.681 1 0 JJAFRO C[N@@H+](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000045498596 563196272 /nfs/dbraw/zinc/19/62/72/563196272.db2.gz NYJMQTMXTHVGOR-UHFFFAOYSA-N 1 0 457.593 4.999 1 0 JJAFRO OCc1cc([C@@H](O)C[NH2+]CCCCCCOCCOCc2cc(Cl)ccc2Cl)ccc1O ZINC000049035333 563198670 /nfs/dbraw/zinc/19/86/70/563198670.db2.gz WSRPIJNBYQUXPN-DEOSSOPVSA-N 1 0 486.436 4.608 1 0 JJAFRO O[C@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)C[NH+]1CCN(c2ccccn2)CC1 ZINC000049089003 563201752 /nfs/dbraw/zinc/20/17/52/563201752.db2.gz RGLVMZCURNVYNU-ABYGYWHVSA-N 1 0 453.586 4.524 1 0 JJAFRO O[C@@H](CO[C@@H](c1ccccc1)c1cccc2ccccc21)C[NH+]1CCN(c2ccccn2)CC1 ZINC000049089000 563201756 /nfs/dbraw/zinc/20/17/56/563201756.db2.gz RGLVMZCURNVYNU-IRPSRAIASA-N 1 0 453.586 4.524 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4ccc(F)c5cc(F)cnc54)CC3)CC2)c1 ZINC000049089062 563201811 /nfs/dbraw/zinc/20/18/11/563201811.db2.gz VTIKCSNWLLZXHI-UHFFFAOYSA-N 1 0 489.570 4.861 1 0 JJAFRO Cc1cc(F)cc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000049112810 563202511 /nfs/dbraw/zinc/20/25/11/563202511.db2.gz FQPZJAJAPZQKDN-WEWMWRJBSA-N 1 0 491.651 4.884 1 0 JJAFRO C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(C[N@@H+]2CC[C@@H](O)C2)cc1Cl ZINC000052566038 563204781 /nfs/dbraw/zinc/20/47/81/563204781.db2.gz KSZQDCYDVPKHGA-NVXWUHKLSA-N 1 0 497.020 4.522 1 0 JJAFRO O=C(NC1CC[NH2+]CC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058592430 563208201 /nfs/dbraw/zinc/20/82/01/563208201.db2.gz OHLJPJHMYOZZOL-UHFFFAOYSA-N 1 0 495.414 4.797 1 0 JJAFRO O=C(N[C@H](c1ccc(Cl)cc1)c1cnccn1)C1CC[NH+](CCCOc2ccccc2)CC1 ZINC000061904651 563210224 /nfs/dbraw/zinc/21/02/24/563210224.db2.gz NKGFKJCRFWTGIV-RUZDIDTESA-N 1 0 464.997 4.517 3 0 JJAFRO 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 560072556 /nfs/dbraw/zinc/07/25/56/560072556.db2.gz OJVAXCZZJCLVTI-FMMKYXAPSA-N 1 0 469.622 4.942 1 0 biogenic,in-vitro JJAFRO CC[C@@H](C)N1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000003593374 562927354 /nfs/dbraw/zinc/92/73/54/562927354.db2.gz JNMJGCYSFIMIPY-OAQYLSRUSA-N 1 0 451.586 4.728 1 0 JJAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc3c2cccc3O)c1 ZINC000003831913 562929587 /nfs/dbraw/zinc/92/95/87/562929587.db2.gz SSASEQUXDAXXPK-UHFFFAOYSA-N 1 0 466.463 4.628 1 0 JJAFRO O=c1cc(NCCC[NH2+][C@@H]2CCNc3c(Br)cc(Cl)cc32)[nH]c2ccccc12 ZINC000003925583 562929931 /nfs/dbraw/zinc/92/99/31/562929931.db2.gz JAJMWNGCEUXRFG-QGZVFWFLSA-N 1 0 461.791 4.893 1 0 JJAFRO Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccccn3)CC2)CC1 ZINC000003943031 562930371 /nfs/dbraw/zinc/93/03/71/562930371.db2.gz QLHFHZYYINJDOP-UHFFFAOYSA-N 1 0 499.659 4.629 1 0 JJAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH2+][C@@H](C)C(C)C)C4)C3)cc2)cc1 ZINC000003987451 562931630 /nfs/dbraw/zinc/93/16/30/562931630.db2.gz XULKUYYYEVFEGD-ZGOJTZKKSA-N 1 0 490.692 4.891 1 0 JJAFRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006197792 562937094 /nfs/dbraw/zinc/93/70/94/562937094.db2.gz BVJXKZOXHWCVNA-UHFFFAOYSA-N 1 0 494.705 4.708 1 0 JJAFRO C[C@H](C[NH+](C)C)Oc1cccc2ncnc(Nc3ccc(OCc4cnccn4)c(Cl)c3)c21 ZINC000006717583 562938168 /nfs/dbraw/zinc/93/81/68/562938168.db2.gz KSEHVVCEIFMPAP-MRXNPFEDSA-N 1 0 464.957 4.725 1 0 JJAFRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000008586243 562940855 /nfs/dbraw/zinc/94/08/55/562940855.db2.gz FFZZWNULPJNLBS-VWLOTQADSA-N 1 0 490.608 4.697 3 0 JJAFRO Fc1ccc(N2CC[NH+](Cc3ccc4c(c3)CN(Cc3cccn3-c3cccnc3)CCO4)CC2)cc1 ZINC000011791514 562957723 /nfs/dbraw/zinc/95/77/23/562957723.db2.gz BNLOMVMWRHRVFA-UHFFFAOYSA-N 1 0 497.618 4.728 1 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c53)C(=[NH2+])N4)cc2)cc1 ZINC000013450199 562964669 /nfs/dbraw/zinc/96/46/69/562964669.db2.gz FMJQMTWFRARHDC-UHFFFAOYSA-N 1 0 471.582 4.976 1 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)[nH+]c(C)n5C)cc2)cc1 ZINC000013451100 562964764 /nfs/dbraw/zinc/96/47/64/562964764.db2.gz SGOORAUJIGKLFK-UHFFFAOYSA-N 1 0 461.587 4.676 1 0 JJAFRO Cc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000013472207 562965735 /nfs/dbraw/zinc/96/57/35/562965735.db2.gz PHRSTEUVRCQEGQ-IBVKSMDESA-N 1 0 466.025 4.631 1 0 JJAFRO CN(CCNC(=O)c1cc2c(cccc2O)n1Cc1cccc(C(N)=[NH2+])c1)c1cccc2ccccc21 ZINC000013474307 562966671 /nfs/dbraw/zinc/96/66/71/562966671.db2.gz YISRVMZSILAUFZ-UHFFFAOYSA-N 1 0 491.595 4.699 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475454 562966972 /nfs/dbraw/zinc/96/69/72/562966972.db2.gz ZSSARMSAPANZJN-UHFFFAOYSA-N 1 0 499.659 4.969 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000013526217 562971488 /nfs/dbraw/zinc/97/14/88/562971488.db2.gz CMEKWJGRDHWQSI-UHFFFAOYSA-N 1 0 467.997 4.941 1 0 JJAFRO COc1c(C(=O)N[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc21 ZINC000013553234 562973263 /nfs/dbraw/zinc/97/32/63/562973263.db2.gz ZLQMLDGHTKCIRQ-AOMKIAJQSA-N 1 0 453.380 4.861 1 0 JJAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccccc1Cl ZINC000013609695 562979187 /nfs/dbraw/zinc/97/91/87/562979187.db2.gz LASFIFMJKOEHQE-QHCPKHFHSA-N 1 0 463.940 4.526 1 0 JJAFRO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000013645857 562980648 /nfs/dbraw/zinc/98/06/48/562980648.db2.gz OERJWHNFTHRHHI-UHFFFAOYSA-N 1 0 473.023 4.622 1 0 JJAFRO Cc1cc(NCCC[NH+](C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671985 562982600 /nfs/dbraw/zinc/98/26/00/562982600.db2.gz IRTFNVYFUVVXDO-UHFFFAOYSA-N 1 0 476.499 4.823 1 0 JJAFRO CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 ZINC000013741767 562987147 /nfs/dbraw/zinc/98/71/47/562987147.db2.gz NLXASJVETPACMT-NRFANRHFSA-N 1 0 451.611 4.505 1 0 JJAFRO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)[N@H+]1C ZINC000013758961 562989088 /nfs/dbraw/zinc/98/90/88/562989088.db2.gz QZMPDJDTESUUCE-IYBDPMFKSA-N 1 0 453.949 4.796 1 0 JJAFRO CCC[C@@H](C[NH+](C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794821 562992978 /nfs/dbraw/zinc/99/29/78/562992978.db2.gz YVUXOPDXAAKCAJ-INIZCTEOSA-N 1 0 460.424 4.547 1 0 JJAFRO 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 562993086 /nfs/dbraw/zinc/99/30/86/562993086.db2.gz SONXYIDWJSRGDP-IYBDPMFKSA-N 1 0 488.032 4.681 1 0 JJAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cc(Cl)ccc5sc4c3=O)C[C@@H]21 ZINC000013807880 562995393 /nfs/dbraw/zinc/99/53/93/562995393.db2.gz OGKGHTJVLKHAMN-IFXJQAMLSA-N 1 0 482.005 4.641 1 0 JJAFRO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CCc2ccccc21 ZINC000013820496 562997325 /nfs/dbraw/zinc/99/73/25/562997325.db2.gz QXCVRMUFUAXQIG-UHFFFAOYSA-N 1 0 457.593 4.732 1 0 JJAFRO O=S1(=O)c2cccc3cccc(c23)N1CC[NH+]1CCC(Cc2c[nH]c3cccc(F)c23)CC1 ZINC000013826839 562998474 /nfs/dbraw/zinc/99/84/74/562998474.db2.gz JQNPXPMENUSCSJ-UHFFFAOYSA-N 1 0 463.578 4.924 1 0 JJAFRO Nc1c(Cl)cc([C@@H](O)C[NH2+]CCc2ccc(NC[C@H](O)c3ccccc3)cc2)cc1Cl ZINC000013918806 563004672 /nfs/dbraw/zinc/00/46/72/563004672.db2.gz XSFVGNRZQHPQEG-GOTSBHOMSA-N 1 0 460.405 4.587 1 0 JJAFRO COc1ccc2nccc([C@@H]3CN(C4CC[NH+](Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1 ZINC000014020727 563005476 /nfs/dbraw/zinc/00/54/76/563005476.db2.gz CUWYXEKZVGDQDJ-SANMLTNESA-N 1 0 456.546 4.883 1 0 JJAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)cc4F)c3)cc12 ZINC000014961679 563008444 /nfs/dbraw/zinc/00/84/44/563008444.db2.gz FBBATXLXZFQRAQ-SFHVURJKSA-N 1 0 455.331 4.784 1 0 JJAFRO O[C@H]1c2ccccc2CC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019362470 563014838 /nfs/dbraw/zinc/01/48/38/563014838.db2.gz JLRAWBWOQSHDSR-ABYGYWHVSA-N 1 0 492.610 4.984 1 0 JJAFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)c(Cl)c4)ccc3n2)CC1 ZINC000020136341 563015692 /nfs/dbraw/zinc/01/56/92/563015692.db2.gz ZFCUCBMTSLQRHQ-UHFFFAOYSA-N 1 0 498.002 4.835 1 0 JJAFRO COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 ZINC000020908505 563016559 /nfs/dbraw/zinc/01/65/59/563016559.db2.gz IOXQJHWMMROOTK-IBGZPJMESA-N 1 0 451.542 4.997 1 0 JJAFRO COc1ccccc1[C@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940848 563019686 /nfs/dbraw/zinc/01/96/86/563019686.db2.gz HZEOYQIWCRCGNG-MHZLTWQESA-N 1 0 463.666 4.662 1 0 JJAFRO C[C@](O)(Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360879 563020228 /nfs/dbraw/zinc/02/02/28/563020228.db2.gz CGOSWAKWGGDJPJ-LJAQVGFWSA-N 1 0 480.599 4.682 1 0 JJAFRO C[C@@](O)(Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360882 563020242 /nfs/dbraw/zinc/02/02/42/563020242.db2.gz CGOSWAKWGGDJPJ-GDLZYMKVSA-N 1 0 480.599 4.682 1 0 JJAFRO NC(=[NH2+])c1cccc(O[C@@H](C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc2)c1 ZINC000026388197 563027044 /nfs/dbraw/zinc/02/70/44/563027044.db2.gz RHLICEBRCHVWTC-JOCHJYFZSA-N 1 0 479.462 4.934 1 0 JJAFRO CC[NH+](CC)Cc1ccc(/C=C/c2ccccc2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 ZINC000026471860 563027932 /nfs/dbraw/zinc/02/79/32/563027932.db2.gz UABYWVBODUFLHL-SRUCCPAXSA-N 1 0 455.602 4.525 1 0 JJAFRO C[C@@H](Cc1ccccc1)[NH2+]Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026496504 563028721 /nfs/dbraw/zinc/02/87/21/563028721.db2.gz BLNGFTRVGIFKIR-KRWDZBQOSA-N 1 0 492.505 4.991 1 0 JJAFRO FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(C[NH2+]CCc4ccccc4)n3)nn21 ZINC000026502709 563029294 /nfs/dbraw/zinc/02/92/94/563029294.db2.gz HRGMZILFVYLNFG-UHFFFAOYSA-N 1 0 478.478 4.603 1 0 JJAFRO O[C@H](COc1cccc2ncccc21)CN1CC[NH+](C2c3ccccc3[C@H]3C[C@@H]3c3ccccc32)CC1 ZINC000026507342 563029467 /nfs/dbraw/zinc/02/94/67/563029467.db2.gz OBNAQKJYNBZASY-UNUDWIFVSA-N 1 0 491.635 4.966 1 0 JJAFRO [NH3+]CCCCCN1c2ccccc2CN(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C1=O ZINC000026658100 563032622 /nfs/dbraw/zinc/03/26/22/563032622.db2.gz MYNLGMHVEFJZHC-NDEPHWFRSA-N 1 0 480.612 4.897 1 0 JJAFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2ncnc(OC)c2C1 ZINC000026658089 563032637 /nfs/dbraw/zinc/03/26/37/563032637.db2.gz DAQRADKKYACIIM-VWLOTQADSA-N 1 0 472.633 4.932 1 0 JJAFRO C[N@@H+]1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccccc3)cc2)C1 ZINC000026659763 563032714 /nfs/dbraw/zinc/03/27/14/563032714.db2.gz JPVMOULOIVQPAA-IZZNHLLZSA-N 1 0 476.020 4.622 1 0 JJAFRO Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@@H]2c2ccc(OCC[NH+]3CCCC3)cc2)cc1 ZINC000026662881 563032835 /nfs/dbraw/zinc/03/28/35/563032835.db2.gz SAIDSERFVUZYSO-NDEPHWFRSA-N 1 0 492.641 4.512 1 0 JJAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824559 563035794 /nfs/dbraw/zinc/03/57/94/563035794.db2.gz LWCOXYXAWDASLT-URXFXBBRSA-N 1 0 482.627 4.585 1 0 JJAFRO O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H](CC1(c1ccccc1)c1ccccc1)[C@@]42CC[N@@H+]3C1CC1 ZINC000026838432 563036767 /nfs/dbraw/zinc/03/67/67/563036767.db2.gz JNFYEJVZLUTLLU-PEMRLZPOSA-N 1 0 463.577 4.759 1 0 JJAFRO 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 563041584 /nfs/dbraw/zinc/04/15/84/563041584.db2.gz AYKWNXNCDKKHTE-GUGRYZTLSA-N 1 0 493.003 4.665 1 0 JJAFRO CCC[NH+](CCC)[C@@H]1CCc2c(ccc(CCc3ccc(NS(C)(=O)=O)cc3)c2OC)C1 ZINC000027327721 563043039 /nfs/dbraw/zinc/04/30/39/563043039.db2.gz ZINAGLZHGNCAAM-XMMPIXPASA-N 1 0 458.668 4.831 1 0 JJAFRO Cc1ccc(/C=C/C=C/C(=O)NCCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027656566 563049249 /nfs/dbraw/zinc/04/92/49/563049249.db2.gz DOWXAEALFXQKDE-CCUWFILGSA-N 1 0 480.656 4.873 1 0 JJAFRO COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735572 563050908 /nfs/dbraw/zinc/05/09/08/563050908.db2.gz JBHGXSAXTIYUJY-SFTDATJTSA-N 1 0 483.417 4.675 1 0 JJAFRO Cc1cc(Br)ccc1N1CC[NH+](CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 ZINC000027746203 563051152 /nfs/dbraw/zinc/05/11/52/563051152.db2.gz MZRKCLDWCXRYSG-UHFFFAOYSA-N 1 0 472.427 4.623 1 0 JJAFRO COc1cccc2c1CC[C@H]([NH+]1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Br)cc1 ZINC000027768816 563051687 /nfs/dbraw/zinc/05/16/87/563051687.db2.gz OSFRZFGYJVIYCJ-URXFXBBRSA-N 1 0 457.412 4.611 1 0 JJAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1csc3ccc(C)cc13)CC2 ZINC000028013486 563054846 /nfs/dbraw/zinc/05/48/46/563054846.db2.gz YUGQCYRCEHFOJN-UHFFFAOYSA-N 1 0 466.647 4.719 1 0 JJAFRO COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4([NH2+]CCCF)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000028012335 563054911 /nfs/dbraw/zinc/05/49/11/563054911.db2.gz WSLMJRMDWOYIDB-QVDUQQMDSA-N 1 0 487.619 4.833 1 0 JJAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)c1 ZINC000028103561 563056154 /nfs/dbraw/zinc/05/61/54/563056154.db2.gz AGGLCJGMAKPJSY-UHFFFAOYSA-N 1 0 459.531 4.569 1 0 JJAFRO COc1ccc(CNc2nc([C@@H]3CC[C@@H](Cc4ccccc4N)[NH2+]3)nc3c2ncn3C(C)C)cc1 ZINC000028102743 563056157 /nfs/dbraw/zinc/05/61/57/563056157.db2.gz BGZTUULGACJXBC-REWPJTCUSA-N 1 0 471.609 4.646 1 0 JJAFRO COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC ZINC000028107961 563056339 /nfs/dbraw/zinc/05/63/39/563056339.db2.gz HYHBOCVMHLENOI-NQIIRXRSSA-N 1 0 493.629 4.783 1 0 JJAFRO [NH3+][C@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135674 563057601 /nfs/dbraw/zinc/05/76/01/563057601.db2.gz ROPGIFWSWMTPPO-YADHBBJMSA-N 1 0 493.991 4.865 1 0 JJAFRO COCCN(C)C(=[NH2+])c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1 ZINC000028234144 563058392 /nfs/dbraw/zinc/05/83/92/563058392.db2.gz LSDMCWHOXLHTBD-UHFFFAOYSA-N 1 0 477.515 4.768 1 0 JJAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccnc3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028242433 563058705 /nfs/dbraw/zinc/05/87/05/563058705.db2.gz KAVURWIMJLUBSQ-FMIVXFBMSA-N 1 0 480.612 4.702 1 0 JJAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@H]3CC[N@H+](Cc4ccccc4)C3)cc21 ZINC000028245605 563058832 /nfs/dbraw/zinc/05/88/32/563058832.db2.gz KKTSSEGXCGRMLE-NXRHPMPYSA-N 1 0 465.597 4.917 1 0 JJAFRO COC(=O)COc1ccc(COc2ccc3cc([C@H]([C@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028338371 563060207 /nfs/dbraw/zinc/06/02/07/563060207.db2.gz VXPLIKXVYZZBFD-MMTVBGGISA-N 1 0 473.573 4.707 1 0 JJAFRO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1OC ZINC000028389436 563063534 /nfs/dbraw/zinc/06/35/34/563063534.db2.gz IZGYVBOGCUZDNQ-UHFFFAOYSA-N 1 0 461.562 4.811 1 0 JJAFRO O=C(NC[C@@H]1CCC[N@@H+](C2CCN(Cc3ccc(Cl)cc3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472179 563065539 /nfs/dbraw/zinc/06/55/39/563065539.db2.gz CGQOZPVLKVIFSO-QFIPXVFZSA-N 1 0 477.052 4.995 1 0 JJAFRO CN(C)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CC[NH+]2CC3)cc1 ZINC000028522606 563066641 /nfs/dbraw/zinc/06/66/41/563066641.db2.gz UQOMSEMFFYXUEC-FGZHOGPDSA-N 1 0 458.400 4.769 1 0 JJAFRO C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH+](C)CC3)n2C)n1)c1ccccc1 ZINC000028523089 563066663 /nfs/dbraw/zinc/06/66/63/563066663.db2.gz TYMSKNPDIVZBKD-IBGZPJMESA-N 1 0 486.595 4.890 1 0 JJAFRO [NH3+][C@H](CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 ZINC000028525180 563067494 /nfs/dbraw/zinc/06/74/94/563067494.db2.gz UTWNBPCVYVJAPN-IBGZPJMESA-N 1 0 450.468 4.601 1 0 JJAFRO C[C@@]([NH3+])(CNc1cc(-c2ccncn2)c(-c2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 ZINC000028525387 563067559 /nfs/dbraw/zinc/06/75/59/563067559.db2.gz JMKBMTONIQGJQV-DEOSSOPVSA-N 1 0 464.495 4.991 1 0 JJAFRO O=C(C1CC1)n1nc(NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028530190 563068687 /nfs/dbraw/zinc/06/86/87/563068687.db2.gz GWWSLIWDJZAGKA-UHFFFAOYSA-N 1 0 452.942 4.545 1 0 JJAFRO Cc1cc(N2CC[C@@H]([NH+](C)C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028570538 563070797 /nfs/dbraw/zinc/07/07/97/563070797.db2.gz CZWSYXZZHCDDJY-GOSISDBHSA-N 1 0 488.510 4.600 1 0 JJAFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc12 ZINC000028570625 563070840 /nfs/dbraw/zinc/07/08/40/563070840.db2.gz XWUZCTLWAMDSLQ-UHFFFAOYSA-N 1 0 455.562 4.981 1 0 JJAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(C(F)(F)F)cc3)CC1=O)C2 ZINC000028649147 563073688 /nfs/dbraw/zinc/07/36/88/563073688.db2.gz CHRVPWKDWJJZRT-SANMLTNESA-N 1 0 487.610 4.791 1 0 JJAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccccc3C(F)(F)F)CC1=O)C2 ZINC000028649151 563073702 /nfs/dbraw/zinc/07/37/02/563073702.db2.gz BZFAKXNPZIFOOD-VWLOTQADSA-N 1 0 487.610 4.791 1 0 JJAFRO CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H]([NH3+])C(c2ccccc2)c2ccccc2)CC1 ZINC000028703162 563074892 /nfs/dbraw/zinc/07/48/92/563074892.db2.gz GWGNHAAYLSFCPG-NDEPHWFRSA-N 1 0 455.602 4.580 1 0 JJAFRO Cc1cc(-c2ccc3c(c2)CC[N@@H+](CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1 ZINC000028712505 563077033 /nfs/dbraw/zinc/07/70/33/563077033.db2.gz XHYYPLOOWDKARF-UHFFFAOYSA-N 1 0 494.615 4.662 1 0 JJAFRO CC[N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2c(OC)ccc(OC)c2C1 ZINC000028766930 563078741 /nfs/dbraw/zinc/07/87/41/563078741.db2.gz WUNKBQUORQVFTI-HXUWFJFHSA-N 1 0 471.594 4.537 1 0 JJAFRO CC[N@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)c(OC)cc2C1 ZINC000028766621 563078780 /nfs/dbraw/zinc/07/87/80/563078780.db2.gz XZEJLMPKKLKAGH-QFIPXVFZSA-N 1 0 471.594 4.537 1 0 JJAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2c1 ZINC000028817442 563079718 /nfs/dbraw/zinc/07/97/18/563079718.db2.gz COIJLVFHCBHJQD-LJQANCHMSA-N 1 0 457.603 4.594 1 0 JJAFRO C[NH+](C)CCN1C(=O)c2cccc3c4[nH]c(-c5ccc(C(F)(F)F)cc5)nc4cc(c32)C1=O ZINC000028825799 563082250 /nfs/dbraw/zinc/08/22/50/563082250.db2.gz HRZGBPLLPYQXBR-UHFFFAOYSA-N 1 0 452.436 4.560 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)[NH2+]CC(C)(C)C)s1 ZINC000028827391 563083084 /nfs/dbraw/zinc/08/30/84/563083084.db2.gz VUKOKFLOANDLIU-KSSFIOAISA-N 1 0 466.598 4.584 1 0 JJAFRO COCCn1c2ccccc2n(C2CC[NH+](CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874648 563084307 /nfs/dbraw/zinc/08/43/07/563084307.db2.gz LTMJVVWUKDXQNB-HHHXNRCGSA-N 1 0 495.664 4.897 1 0 JJAFRO CC(C)[NH+]1CCN([C@@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 ZINC000028880823 563084753 /nfs/dbraw/zinc/08/47/53/563084753.db2.gz BEXPSWDCLXOHKK-HSZRJFAPSA-N 1 0 452.986 4.982 1 0 JJAFRO O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CC[NH+](CC2=C[C@H]3CC[C@@H](C2)N3C(=O)C2CC2)CC1 ZINC000028979895 563090428 /nfs/dbraw/zinc/09/04/28/563090428.db2.gz LEASHGSZLZHMRT-YADHBBJMSA-N 1 0 494.533 4.530 1 0 JJAFRO C[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040371 563091370 /nfs/dbraw/zinc/09/13/70/563091370.db2.gz XICZPEZKZJUUPR-IBGZPJMESA-N 1 0 459.299 4.624 1 0 JJAFRO O=C(/C=C/c1ccc(F)c(F)c1)N1CCC([C@@H](CO)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000029045429 563092344 /nfs/dbraw/zinc/09/23/44/563092344.db2.gz LYLLAMGMIKFFHN-DBXZWAMYSA-N 1 0 493.598 4.938 1 0 JJAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(Nc3ccc4c(c3)OCO4)ccc21 ZINC000029048564 563092702 /nfs/dbraw/zinc/09/27/02/563092702.db2.gz LTQYSAMREMLTHW-XYGWBWBKSA-N 1 0 496.567 4.868 1 0 JJAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH+]3CCSCC3)cc2)cc1 ZINC000029130291 563096922 /nfs/dbraw/zinc/09/69/22/563096922.db2.gz AHDKFRZJRKFUCV-SQJMNOBHSA-N 1 0 455.645 4.725 1 0 JJAFRO COc1ccccc1Oc1ccccc1C[NH+]1CCC2(CCN(C(=O)c3cc[n+]([O-])cc3)CC2)CC1 ZINC000029133611 563097560 /nfs/dbraw/zinc/09/75/60/563097560.db2.gz DVQXAHGZSWJSQT-UHFFFAOYSA-N 1 0 487.600 4.639 1 0 JJAFRO CC/C(=C(\c1ccc(OCC[NH+](C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 ZINC000029226414 563098937 /nfs/dbraw/zinc/09/89/37/563098937.db2.gz NSDNSKZEYQJJAH-QPLCGJKRSA-N 1 0 466.603 4.578 1 0 JJAFRO CC(C)NC(=O)c1ccc(CC2CC[NH+](C3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)CC2)cc1 ZINC000029479593 563105194 /nfs/dbraw/zinc/10/51/94/563105194.db2.gz CDKMLKPJTORODI-UHFFFAOYSA-N 1 0 486.660 4.865 1 0 JJAFRO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[N@@H+]1CC[C@H](Oc2cccc(O)c2)C1 ZINC000034872896 563117210 /nfs/dbraw/zinc/11/72/10/563117210.db2.gz OGDKFVQZFIMTCJ-SANMLTNESA-N 1 0 458.602 4.876 1 0 JJAFRO COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035902844 563121131 /nfs/dbraw/zinc/12/11/31/563121131.db2.gz XIJCISPOVMMBOD-BGYRXZFFSA-N 1 0 465.619 4.658 1 0 JJAFRO FC(F)(F)c1ccc(CN2CC[NH+](CCCN3CCc4c5ccccc5[nH]c4C3)CC2)cc1 ZINC000036093030 563122131 /nfs/dbraw/zinc/12/21/31/563122131.db2.gz NXFMXOKIVYLELN-UHFFFAOYSA-N 1 0 456.556 4.753 1 0 JJAFRO CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CC[NH2+]2)cc(C(C)=O)c1 ZINC000036093276 563122172 /nfs/dbraw/zinc/12/21/72/563122172.db2.gz RKHFLVYZXJYWKW-RDPSFJRHSA-N 1 0 453.558 4.744 1 0 JJAFRO Brc1cccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@@H+]4Cc4ccccc4)C3)o2)c1 ZINC000036338413 563126371 /nfs/dbraw/zinc/12/63/71/563126371.db2.gz GMILNIQUGIQVFJ-ICSRJNTNSA-N 1 0 476.378 4.758 1 0 JJAFRO C[NH+]1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1 ZINC000036338847 563126432 /nfs/dbraw/zinc/12/64/32/563126432.db2.gz YJOMLCNZKKWNEJ-UHFFFAOYSA-N 1 0 498.656 4.779 1 0 JJAFRO C[NH+](C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1 ZINC000036351522 563126850 /nfs/dbraw/zinc/12/68/50/563126850.db2.gz ZJHQVUWPGYYYDW-IBGZPJMESA-N 1 0 485.535 4.668 1 0 JJAFRO COc1cc(O)c([C@@H](CC[N@@H+]2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000036378321 563127375 /nfs/dbraw/zinc/12/73/75/563127375.db2.gz IAHVIMBCBUXBEG-PXNSSMCTSA-N 1 0 459.583 4.689 3 0 JJAFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc3c(c2)OCO3)=[NH+][C@H]1c1ccccc1 ZINC000036379129 563127394 /nfs/dbraw/zinc/12/73/94/563127394.db2.gz RVZDVFYBKUKFPG-SANMLTNESA-N 1 0 469.541 4.565 3 0 JJAFRO CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000038157780 563132951 /nfs/dbraw/zinc/13/29/51/563132951.db2.gz KUHZERKUYOBQDZ-RUZDIDTESA-N 1 0 463.622 4.597 1 0 JJAFRO CCOCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](C[NH3+])CC2CCCCC2)C1 ZINC000038255883 563133558 /nfs/dbraw/zinc/13/35/58/563133558.db2.gz ZZXGXSQNHCGLNP-FULLSBAXSA-N 1 0 473.702 4.800 1 0 JJAFRO CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2C)C1 ZINC000038270127 563133667 /nfs/dbraw/zinc/13/36/67/563133667.db2.gz NMYCPGLFRHGTSV-ASASOQJESA-N 1 0 481.603 4.564 1 0 JJAFRO CCCCN1C(=O)[C@@H](CCC)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000038404607 563134345 /nfs/dbraw/zinc/13/43/45/563134345.db2.gz AHUGIKXKNXWOLV-RUZDIDTESA-N 1 0 463.622 4.741 1 0 JJAFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N(CC[NH3+])c1cncc(-c2ccc3cnccc3c2)c1 ZINC000038749822 563135344 /nfs/dbraw/zinc/13/53/44/563135344.db2.gz XMFUGSRATNLPRM-UHFFFAOYSA-N 1 0 497.624 4.670 1 0 JJAFRO COc1ccc2nccc(NC(=O)C3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000038911400 563135692 /nfs/dbraw/zinc/13/56/92/563135692.db2.gz LASPDBMDWYKLQC-UHFFFAOYSA-N 1 0 476.602 4.575 1 0 JJAFRO Cc1cc2c(cccc2OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000038941561 563135809 /nfs/dbraw/zinc/13/58/09/563135809.db2.gz XGYCZQLTMCLJJN-VWLOTQADSA-N 1 0 455.602 4.623 1 0 JJAFRO CCCc1c2c(cc3[n+]1CCc1cc4c(cc1-3)OCO4)c(Br)cc(OC)c2OC ZINC000039183803 563136416 /nfs/dbraw/zinc/13/64/16/563136416.db2.gz DKHLQPADZNQIMK-UHFFFAOYSA-N 1 0 457.344 4.811 1 0 JJAFRO CC(=O)NCC[NH2+]Cc1ccc(OCCCn2c3ccc(O)cc3c(C)c2-c2ccc(O)cc2)cc1 ZINC000040380380 563137644 /nfs/dbraw/zinc/13/76/44/563137644.db2.gz DVMOHAJNPLBJPH-UHFFFAOYSA-N 1 0 487.600 4.723 1 0 JJAFRO [NH2+]=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1 ZINC000040403057 563139740 /nfs/dbraw/zinc/13/97/40/563139740.db2.gz MTTGRTMDWNCGRN-UHFFFAOYSA-N 1 0 468.344 4.924 1 0 JJAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@@H](C)C[C@H](NC(=O)COCC(F)(F)F)c2ccccc2)CC1 ZINC000040404698 563139923 /nfs/dbraw/zinc/13/99/23/563139923.db2.gz DASFLNPMYWESNX-AVRDEDQJSA-N 1 0 495.590 4.562 1 0 JJAFRO C[NH+](C)[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1 ZINC000040406019 563140072 /nfs/dbraw/zinc/14/00/72/563140072.db2.gz RCOGQCFTUDCTRT-JOCHJYFZSA-N 1 0 479.506 4.607 1 0 JJAFRO CC(=O)Nc1ccc(N2C(=O)N=C(NC3CCCCC3)C23CC[NH+](Cc2ccccc2)CC3)cc1 ZINC000040422180 563141789 /nfs/dbraw/zinc/14/17/89/563141789.db2.gz FPDCVNHEKYJTLH-UHFFFAOYSA-N 1 0 473.621 4.941 1 0 JJAFRO O=c1[nH]c2ccc(F)cc2n1C1CC[NH+](C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000040423747 563142523 /nfs/dbraw/zinc/14/25/23/563142523.db2.gz VGVQNTNYOVKGPI-UHFFFAOYSA-N 1 0 476.518 4.789 1 0 JJAFRO CC[N@H+](C)CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1 ZINC000040584173 563146594 /nfs/dbraw/zinc/14/65/94/563146594.db2.gz CURGABWHJJUZTD-NSHDSACASA-N 1 0 492.880 4.806 1 0 JJAFRO C[C@H](Nc1c(-c2c(F)ccc(OCCCC[NH+](C)C)c2F)c(Cl)nc2ncnn21)C(F)(F)F ZINC000040584822 563146665 /nfs/dbraw/zinc/14/66/65/563146665.db2.gz QHBMOSBSGXNWHS-NSHDSACASA-N 1 0 492.880 4.806 1 0 JJAFRO C[C@H](Nc1c(-c2c(F)cc(OCCC[NH+]3CCC3)cc2F)c(Cl)nc2ncnn21)C(F)(F)F ZINC000040764238 563148194 /nfs/dbraw/zinc/14/81/94/563148194.db2.gz USLPKKDUHYSBFJ-NSHDSACASA-N 1 0 490.864 4.560 1 0 JJAFRO Oc1ccc2c(c1)C[C@H]1[C@@H](CCC[N@@H+]1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2 ZINC000040873789 563151809 /nfs/dbraw/zinc/15/18/09/563151809.db2.gz WHAZETDLHOXKNK-CYFREDJKSA-N 1 0 460.449 4.700 1 0 JJAFRO COC(=O)[C@](CCC[N@H+](C)CCCc1nc2cc(OC)ccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040878388 563152659 /nfs/dbraw/zinc/15/26/59/563152659.db2.gz DLWFVOPXZORRGF-NDEPHWFRSA-N 1 0 481.637 4.992 1 0 JJAFRO C[NH+](C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 ZINC000040880103 563152839 /nfs/dbraw/zinc/15/28/39/563152839.db2.gz RTYQLZQQYJXVDZ-UHFFFAOYSA-N 1 0 457.014 4.772 1 0 JJAFRO COc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)ccc1C(=[NH2+])N(C)C ZINC000040893690 563153536 /nfs/dbraw/zinc/15/35/36/563153536.db2.gz NOONGCVJNDKGBZ-UHFFFAOYSA-N 1 0 486.359 4.789 1 0 JJAFRO [NH3+]CC[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040894908 563153768 /nfs/dbraw/zinc/15/37/68/563153768.db2.gz LFVNJRHXJWMHHS-KRWDZBQOSA-N 1 0 455.381 4.874 1 0 JJAFRO Cc1cccc(C)c1C(=O)N1CCC([N@@H+]2CCC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040898297 563154256 /nfs/dbraw/zinc/15/42/56/563154256.db2.gz SYUNJBJBUZVBCW-HHHXNRCGSA-N 1 0 473.661 4.811 1 0 JJAFRO O=C1N(CC[NH+]2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 ZINC000040900035 563154609 /nfs/dbraw/zinc/15/46/09/563154609.db2.gz PAUCBEYUHQSRSV-UHFFFAOYSA-N 1 0 487.475 4.730 1 0 JJAFRO COc1cc(C(=O)Nc2ccc(C)c(Nc3[nH]cc(-c4cccnc4)[nH+]3)c2)cc(OC)c1OC ZINC000040899878 563154622 /nfs/dbraw/zinc/15/46/22/563154622.db2.gz NKOCLDBNQOJITE-UHFFFAOYSA-N 1 0 459.506 4.802 1 0 JJAFRO CCN1CC[NH+]=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040914614 563155303 /nfs/dbraw/zinc/15/53/03/563155303.db2.gz ITLJHZYOXMHBHS-UHFFFAOYSA-N 1 0 482.371 4.975 1 0 JJAFRO CCC[N@H+](Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918613 563156366 /nfs/dbraw/zinc/15/63/66/563156366.db2.gz OQGAPUUSPDEYSK-OAQYLSRUSA-N 1 0 455.336 4.663 1 0 JJAFRO COc1cc(F)ccc1-c1ccc2c(c1)[nH]nc2-c1nc2c(cccc2N2CC[NH+](C)CC2)[nH]1 ZINC000040919012 563156488 /nfs/dbraw/zinc/15/64/88/563156488.db2.gz OCBSRJOAZOWGSW-UHFFFAOYSA-N 1 0 456.525 4.673 1 0 JJAFRO O[C@H](Cc1ccccc1)C[NH+]1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040955756 563160825 /nfs/dbraw/zinc/16/08/25/563160825.db2.gz RJGAPHDYUGIZDB-MUUNZHRXSA-N 1 0 465.588 4.714 1 0 JJAFRO C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCO)c2cccc(Cl)c2)C1 ZINC000040956793 563160946 /nfs/dbraw/zinc/16/09/46/563160946.db2.gz HKDKSABTYAIAAX-VJTSUQJLSA-N 1 0 480.093 4.760 1 0 JJAFRO CC[NH2+]C1(C(N)=O)CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3Cl)n2)CC1 ZINC000040974576 563161730 /nfs/dbraw/zinc/16/17/30/563161730.db2.gz LBSVPCDUTCINIW-UHFFFAOYSA-N 1 0 488.394 4.690 1 0 JJAFRO CNC(=O)c1cc(Oc2ccc3[nH+]c(Nc4ccc(Br)cc4)n(C)c3c2)ccn1 ZINC000042682853 563162634 /nfs/dbraw/zinc/16/26/34/563162634.db2.gz BFWPDYZEIUKMJV-UHFFFAOYSA-N 1 0 452.312 4.626 1 0 JJAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)C(c1ccccc1)c1ccccc1 ZINC000043021799 563165051 /nfs/dbraw/zinc/16/50/51/563165051.db2.gz DGOYDQFAEGWOEH-NDEPHWFRSA-N 1 0 496.607 4.735 1 0 JJAFRO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+]1CC(OCc2cccc(O)c2)C1 ZINC000043152664 563167917 /nfs/dbraw/zinc/16/79/17/563167917.db2.gz LOLYQCAGADWETQ-UHFFFAOYSA-N 1 0 458.602 4.623 1 0 JJAFRO CCCCCCNC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045168699 563173814 /nfs/dbraw/zinc/17/38/14/563173814.db2.gz DFUKALGWOAFNKR-MHZLTWQESA-N 1 0 472.677 4.913 1 0 JJAFRO COc1ccc(NC(=O)N[C@H]2CC[N@H+](CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045189160 563175180 /nfs/dbraw/zinc/17/51/80/563175180.db2.gz DAABLWCJYWKJAG-IBGZPJMESA-N 1 0 484.984 4.570 1 0 JJAFRO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc21 ZINC000045190067 563175424 /nfs/dbraw/zinc/17/54/24/563175424.db2.gz RYRVIMHWPHVZCG-UHFFFAOYSA-N 1 0 495.671 4.655 1 0 JJAFRO O=C(Nc1cccc(CN2CCC[N@@H+](Cc3ccc(O)cc3)CC2)c1)c1ccc2ccccc2n1 ZINC000045190715 563175654 /nfs/dbraw/zinc/17/56/54/563175654.db2.gz GBXPJVWUHMYPGI-UHFFFAOYSA-N 1 0 466.585 4.901 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)[nH+]1 ZINC000045194528 563177173 /nfs/dbraw/zinc/17/71/73/563177173.db2.gz FIOPNKZPMLOHHK-MHZLTWQESA-N 1 0 495.627 4.658 1 0 JJAFRO O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@@H]1CC[N@@H+](Cc2ccc(O)cc2Cl)C1 ZINC000045195298 563177456 /nfs/dbraw/zinc/17/74/56/563177456.db2.gz FWDPSXUMMUIJCE-OAQYLSRUSA-N 1 0 477.004 4.670 1 0 JJAFRO COc1ccc(NC(=O)Nc2ccc(-c3ccncc3)c(Cl)c2)cc1N1CC[NH+](C)CC1 ZINC000045202145 563178619 /nfs/dbraw/zinc/17/86/19/563178619.db2.gz YPWNMVZQDRJTMB-UHFFFAOYSA-N 1 0 451.958 4.806 1 0 JJAFRO COc1cc(F)c2ncc(Cl)c(CCN3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000045202590 563178852 /nfs/dbraw/zinc/17/88/52/563178852.db2.gz QBXNRFBDQOSLFN-UHFFFAOYSA-N 1 0 485.987 4.604 1 0 JJAFRO Cc1cccc(-c2ccc(C[NH2+]C3CCN(C[C@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cn2)c1 ZINC000045211072 563179678 /nfs/dbraw/zinc/17/96/78/563179678.db2.gz GWFSWNSGCJWIRV-DEOSSOPVSA-N 1 0 482.603 4.862 1 0 JJAFRO COc1ccc([C@H](C)N2C(=O)c3cccc(N4CC[NH+]([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000045253523 563182103 /nfs/dbraw/zinc/18/21/03/563182103.db2.gz ABGDCDADBTYYKP-RTWAWAEBSA-N 1 0 499.611 4.944 1 0 JJAFRO [NH2+]=C1N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12 ZINC000045253719 563182157 /nfs/dbraw/zinc/18/21/57/563182157.db2.gz AMHTVOUZASNVCQ-XMMPIXPASA-N 1 0 483.469 4.853 1 0 JJAFRO CC[NH+](CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C ZINC000045253803 563182236 /nfs/dbraw/zinc/18/22/36/563182236.db2.gz IRLVKSQKZPUCOP-UHFFFAOYSA-N 1 0 454.596 4.573 1 0 JJAFRO CC(=O)Nc1ccc(C[NH+]2CCC(N(C)c3cc(NC(=O)c4ccc(F)cc4)ccn3)CC2)cc1 ZINC000045324325 563189133 /nfs/dbraw/zinc/18/91/33/563189133.db2.gz JYEFDCOBBWVSDB-UHFFFAOYSA-N 1 0 475.568 4.532 1 0 JJAFRO COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)[nH+]c(NCCc3cccs3)n2)cc1 ZINC000045324884 563189274 /nfs/dbraw/zinc/18/92/74/563189274.db2.gz SEWAIYRVTFQFON-NRFANRHFSA-N 1 0 453.612 4.975 1 0 JJAFRO Cc1nnc2c(NC(=O)NC3CCCC3)cc3cc(-c4ccc(C[NH+]5CCN(C)CC5)cc4)ccc3n12 ZINC000045334872 563189783 /nfs/dbraw/zinc/18/97/83/563189783.db2.gz FDUOTGABDYLEAK-UHFFFAOYSA-N 1 0 497.647 4.669 1 0 JJAFRO Cc1cc(OCCC[N@@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000045337303 563190503 /nfs/dbraw/zinc/19/05/03/563190503.db2.gz JOWPTEYZLVELTA-FQEVSTJZSA-N 1 0 468.395 4.579 1 0 JJAFRO CN(CC[NH3+])c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1 ZINC000045364911 563192890 /nfs/dbraw/zinc/19/28/90/563192890.db2.gz BZRWOQAKPMMBEL-UHFFFAOYSA-N 1 0 479.531 4.848 1 0 JJAFRO Cc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049015625 563197321 /nfs/dbraw/zinc/19/73/21/563197321.db2.gz ODGBZZJHOIRPLF-UHFFFAOYSA-N 1 0 452.580 4.720 1 0 JJAFRO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C ZINC000049034230 563198328 /nfs/dbraw/zinc/19/83/28/563198328.db2.gz UOMWETDZWZPAFN-UHFFFAOYSA-N 1 0 451.014 4.596 1 0 JJAFRO CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCC[NH+](C)C)CC[C@H]1[C@H](c1ccccc1)N2 ZINC000049035578 563198772 /nfs/dbraw/zinc/19/87/72/563198772.db2.gz FBIGJOOZDUWKCV-DTBHQADXSA-N 1 0 485.694 4.684 1 0 JJAFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)C[NH3+])cc2)cc1 ZINC000049037590 563199249 /nfs/dbraw/zinc/19/92/49/563199249.db2.gz HFHQHZDUTBLABI-UHFFFAOYSA-N 1 0 460.644 4.717 1 0 JJAFRO 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 563200078 /nfs/dbraw/zinc/20/00/78/563200078.db2.gz UVTULHSDBOGCQU-IEZKXTBUSA-N 1 0 493.648 4.629 1 0 JJAFRO Oc1cccc(-c2nc3c(C4CC[NH+](Cc5ccccc5)CC4)c[nH]c3c(N3CCOCC3)n2)c1 ZINC000049068322 563200968 /nfs/dbraw/zinc/20/09/68/563200968.db2.gz BEHPFPYVKVKMJC-UHFFFAOYSA-N 1 0 469.589 4.547 1 0 JJAFRO C[NH+]1CCN(Cc2cccc(C=Cc3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1 ZINC000049070292 563201212 /nfs/dbraw/zinc/20/12/12/563201212.db2.gz PWZXORMRRWDONZ-VQHVLOKHSA-N 1 0 471.630 4.723 1 0 JJAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@@H]([NH+]3CCCC3)[C@H]1CN2Cc1ccccc1 ZINC000049088135 563201597 /nfs/dbraw/zinc/20/15/97/563201597.db2.gz PTOAIOGDLYUSHV-FTBPSBKWSA-N 1 0 472.460 4.876 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4ccc(F)c5cccnc54)CC3)CC2)c1 ZINC000049088271 563201661 /nfs/dbraw/zinc/20/16/61/563201661.db2.gz XPHZCOLHJWNPNX-UHFFFAOYSA-N 1 0 471.580 4.722 1 0 JJAFRO [NH3+][C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1 ZINC000049089680 563202016 /nfs/dbraw/zinc/20/20/16/563202016.db2.gz VSDYUWIOYNTKSO-INIZCTEOSA-N 1 0 458.513 4.960 1 0 JJAFRO Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)[NH3+])cc3)cc2)c1 ZINC000049109695 563202150 /nfs/dbraw/zinc/20/21/50/563202150.db2.gz BUGHOTXIKABESE-UHFFFAOYSA-N 1 0 452.580 4.720 1 0 JJAFRO O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CC[NH+](Cc3ccccc3)CC1)C2=O ZINC000049785881 563203857 /nfs/dbraw/zinc/20/38/57/563203857.db2.gz VVALFDQDPSGUHW-UHFFFAOYSA-N 1 0 467.569 4.837 1 0 JJAFRO CN(CC[NH+](C)C)C(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058591767 563208169 /nfs/dbraw/zinc/20/81/69/563208169.db2.gz WATOUWJKAZEUGZ-UHFFFAOYSA-N 1 0 497.430 4.949 1 0 JJAFRO CC[NH+](CC)CCNc1nc(N2CCCc3ccccc32)nc(N2CCCc3ccccc32)n1 ZINC000058603328 563208421 /nfs/dbraw/zinc/20/84/21/563208421.db2.gz YBJOFNZHBVFMEI-UHFFFAOYSA-N 1 0 457.626 4.794 1 0 JJAFRO COc1ccccc1[C@H](NC(=O)C1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccn1 ZINC000061895566 563209701 /nfs/dbraw/zinc/20/97/01/563209701.db2.gz YAQMLBJJKDORJD-SANMLTNESA-N 1 0 480.008 4.740 3 0 JJAFRO CC(=O)Nc1ccc(CNc2nc(NCC[NH+](C)C)nc3cc(-c4ccccc4)sc32)cc1 ZINC000061907346 563210596 /nfs/dbraw/zinc/21/05/96/563210596.db2.gz ZNXQPFHEJYULNF-UHFFFAOYSA-N 1 0 460.607 4.902 3 0 JJAFRO COc1cc(C[NH+]2CCC(C(=O)N[C@@H](c3ccsc3)c3ccccc3)CC2)cc(OC)c1 ZINC000061908751 563210798 /nfs/dbraw/zinc/21/07/98/563210798.db2.gz URIIKSNLMDDGCL-RUZDIDTESA-N 1 0 450.604 4.883 3 0 JJAFRO CCCC[N@H+](CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1 ZINC000008596327 520475571 /nfs/dbraw/zinc/47/55/71/520475571.db2.gz DVAPSHFPCXRNAI-UHFFFAOYSA-N 1 0 458.628 4.561 3 0 JJAFRO CN1CC[NH+]([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1 ZINC000000596515 562918289 /nfs/dbraw/zinc/91/82/89/562918289.db2.gz SVAYRKLDOZPACO-FGZHOGPDSA-N 1 0 499.499 4.970 1 0 JJAFRO CCOC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 ZINC000000604041 562918647 /nfs/dbraw/zinc/91/86/47/562918647.db2.gz SHYABCPNNDLAJJ-LEWJYISDSA-N 1 0 478.998 4.632 1 0 JJAFRO COc1cc(CNC(=S)NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1OCC[NH3+] ZINC000001555092 562921472 /nfs/dbraw/zinc/92/14/72/562921472.db2.gz KOFPJTQIUOVOFT-UHFFFAOYSA-N 1 0 457.684 4.792 1 0 JJAFRO O=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CC[NH+](Cc3ccccc3)CC1)C2=O ZINC000003814225 562928794 /nfs/dbraw/zinc/92/87/94/562928794.db2.gz JPWQKDAHORMNTF-UHFFFAOYSA-N 1 0 452.554 4.816 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C ZINC000003815570 562928883 /nfs/dbraw/zinc/92/88/83/562928883.db2.gz PWESNWJNRDIXTH-UHFFFAOYSA-N 1 0 479.629 4.531 1 0 JJAFRO O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2ccc(-c3ncc(=O)[nH]c3-c3ccccc3)cc2)CC1 ZINC000003819038 562929117 /nfs/dbraw/zinc/92/91/17/562929117.db2.gz KUIOUPFLVCDGMI-UHFFFAOYSA-N 1 0 477.568 4.584 1 0 JJAFRO [NH2+]=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000003948383 562930605 /nfs/dbraw/zinc/93/06/05/562930605.db2.gz QTXVVWRWTOUXLI-UHFFFAOYSA-N 1 0 484.343 4.660 1 0 JJAFRO CC[N@@H+]1CC[C@H]2[C@H](c3ccc(C(=O)OC)cc3)c3cc(C)c(I)cc3[C@H]2C1 ZINC000003952453 562930739 /nfs/dbraw/zinc/93/07/39/562930739.db2.gz DXESXNDWRLUUIA-AGHHOFFYSA-N 1 0 475.370 4.957 1 0 JJAFRO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004793671 562933797 /nfs/dbraw/zinc/93/37/97/562933797.db2.gz OEFUPGKBEZGPPY-KAYWLYCHSA-N 1 0 474.649 4.717 3 0 JJAFRO CC[NH+](CC)CCCCC1CC[NH+](CC(=O)N2c3cc(Cl)ccc3NC(=O)C[C@@H]2C)CC1 ZINC000005832669 562935200 /nfs/dbraw/zinc/93/52/00/562935200.db2.gz CIPZVIFEBZVKQB-IBGZPJMESA-N 1 0 463.066 4.628 1 0 JJAFRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193449 562937024 /nfs/dbraw/zinc/93/70/24/562937024.db2.gz LMUGDYQBJUXIBR-HXUWFJFHSA-N 1 0 450.652 4.616 1 0 JJAFRO CC[NH+](CC)CCC[C@H](C)n1c(-c2ccccc2)nc2c1nc(C)nc2N(CCOC)CCOC ZINC000008017348 562938473 /nfs/dbraw/zinc/93/84/73/562938473.db2.gz JKIZYQLCEBIJQO-NRFANRHFSA-N 1 0 482.673 4.584 1 0 JJAFRO CCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CC[N@@H+]1CCCNC(=O)Nc1cccc(C(C)=O)c1 ZINC000013443669 562963860 /nfs/dbraw/zinc/96/38/60/562963860.db2.gz ARPXRILPIHWQDL-MVNQZMKCSA-N 1 0 465.638 4.885 1 0 JJAFRO CC(=O)c1cccc(NC(=O)NCCC[N@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](O)C(C)C)c1 ZINC000013443666 562963862 /nfs/dbraw/zinc/96/38/62/562963862.db2.gz RRNALAYMXGNJNS-XSBVVTFOSA-N 1 0 465.638 4.741 1 0 JJAFRO COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc53)C(=[NH2+])N4)cc2)cc1 ZINC000013450179 562964621 /nfs/dbraw/zinc/96/46/21/562964621.db2.gz OPHJSVCALPRARU-UHFFFAOYSA-N 1 0 457.555 4.668 1 0 JJAFRO CC[NH+](CC)CCN1c2ccc(Br)cc2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471135 562965442 /nfs/dbraw/zinc/96/54/42/562965442.db2.gz ZODQVQVYUKGKLA-XMMPIXPASA-N 1 0 453.380 4.527 1 0 JJAFRO COc1cccc2c1cc(C(=O)N[C@H](c1ccccc1)c1ccncc1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000013474332 562966728 /nfs/dbraw/zinc/96/67/28/562966728.db2.gz OKUKUPFPZWOTSG-MUUNZHRXSA-N 1 0 489.579 4.897 1 0 JJAFRO CCOc1c(Br)cc(OC)cc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487773 562967895 /nfs/dbraw/zinc/96/78/95/562967895.db2.gz CPZVHZXSRMWVPC-UHFFFAOYSA-N 1 0 460.372 4.702 1 0 JJAFRO O=C1OCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1 ZINC000013493021 562970156 /nfs/dbraw/zinc/97/01/56/562970156.db2.gz VROFQJNNYWWTGM-UHFFFAOYSA-N 1 0 485.563 4.858 1 0 JJAFRO COc1c(C(=O)NC[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc(Br)c2ccccc21 ZINC000013553248 562973284 /nfs/dbraw/zinc/97/32/84/562973284.db2.gz CNAWUGXPLJMOSN-SFHVURJKSA-N 1 0 453.380 4.863 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586509 562976592 /nfs/dbraw/zinc/97/65/92/562976592.db2.gz ALCLLRWUTXXWDO-DEOSSOPVSA-N 1 0 465.638 4.580 1 0 JJAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccc(F)cc1Cl ZINC000013609715 562979108 /nfs/dbraw/zinc/97/91/08/562979108.db2.gz OLMCLJAKNCHHSP-QHCPKHFHSA-N 1 0 481.930 4.665 1 0 JJAFRO COc1ccc(C(=O)NCC[NH+]2CCCCC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643488 562980471 /nfs/dbraw/zinc/98/04/71/562980471.db2.gz VKDYLTPIHXKULL-UHFFFAOYSA-N 1 0 451.394 4.839 1 0 JJAFRO O=C(NCCCc1ccccc1)c1cc2c(ccc3c2O[C@H](C[NH2+]CCCc2ccccc2)CO3)[nH]1 ZINC000013726444 562984877 /nfs/dbraw/zinc/98/48/77/562984877.db2.gz XAJNHJMBQCJVMY-XMMPIXPASA-N 1 0 483.612 4.893 1 0 JJAFRO O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc23)CC1 ZINC000013731165 562985241 /nfs/dbraw/zinc/98/52/41/562985241.db2.gz OIEXLUYLHWCBJN-UHFFFAOYSA-N 1 0 474.502 4.993 1 0 JJAFRO CCC[N@H+](CCCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737069 562985931 /nfs/dbraw/zinc/98/59/31/562985931.db2.gz YFUDIXINEZOKEM-NRFANRHFSA-N 1 0 456.627 4.590 1 0 JJAFRO CC[NH+](CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F ZINC000013740055 562986624 /nfs/dbraw/zinc/98/66/24/562986624.db2.gz DQOCQURACBJTQT-UHFFFAOYSA-N 1 0 465.545 4.785 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(NC(=O)COc2ccccc2C(=O)c2ccc(OC)cc2)cc1 ZINC000013741290 562987013 /nfs/dbraw/zinc/98/70/13/562987013.db2.gz SBEAODWFNJHFMO-UHFFFAOYSA-N 1 0 476.573 4.664 1 0 JJAFRO CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H]([NH+](C)C)c3ccccc32)cc1 ZINC000013758051 562988924 /nfs/dbraw/zinc/98/89/24/562988924.db2.gz GSXPIBHUQALRBD-VWLOTQADSA-N 1 0 470.573 4.941 1 0 JJAFRO C[C@H]1SC(C)(C)C(=O)N1CCCC[NH+]1CCN(c2nsc3cc(Cl)ccc32)CC1 ZINC000013759384 562989192 /nfs/dbraw/zinc/98/91/92/562989192.db2.gz JLTMLNZUNUBPBT-OAHLLOKOSA-N 1 0 453.077 4.552 1 0 JJAFRO COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1 ZINC000013818098 562996949 /nfs/dbraw/zinc/99/69/49/562996949.db2.gz SMFGROCXHRURCX-UHFFFAOYSA-N 1 0 476.574 4.856 1 0 JJAFRO CCCCCNC(=O)Nc1c(OCCC[NH+]2CCN(c3ccccc3)CC2)cccc1N(C)C ZINC000013827577 562998779 /nfs/dbraw/zinc/99/87/79/562998779.db2.gz WCEUIQJKUJZNNO-UHFFFAOYSA-N 1 0 467.658 4.655 1 0 JJAFRO COc1ccccc1[C@@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000013835159 563001261 /nfs/dbraw/zinc/00/12/61/563001261.db2.gz AHBIGSLRJOQGEQ-HHHXNRCGSA-N 1 0 463.666 4.662 1 0 JJAFRO C[C@H]1OC(=O)N(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000013913151 563004620 /nfs/dbraw/zinc/00/46/20/563004620.db2.gz DTYAFBJXWWLRMA-WAIKUNEKSA-N 1 0 475.511 4.965 1 0 JJAFRO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)s2)CC1 ZINC000014959791 563008369 /nfs/dbraw/zinc/00/83/69/563008369.db2.gz LBQLDTXJHMXFGR-UHFFFAOYSA-N 1 0 459.015 4.598 1 0 JJAFRO O=C(Nc1cc(-c2ccccc2)ccc1N1CC[NH+](CCO)CC1)c1cccc2ccccc21 ZINC000014962015 563008474 /nfs/dbraw/zinc/00/84/74/563008474.db2.gz ZKWUJSYYFUCRNZ-UHFFFAOYSA-N 1 0 451.570 4.873 1 0 JJAFRO CN(C[C@@H](O)CN1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022924728 563017504 /nfs/dbraw/zinc/01/75/04/563017504.db2.gz NMSBFDKFFPXEIV-GDLZYMKVSA-N 1 0 493.642 4.992 1 0 JJAFRO C[C@@](O)(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360852 563020200 /nfs/dbraw/zinc/02/02/00/563020200.db2.gz AIFFHNCKAUEKKT-GDLZYMKVSA-N 1 0 480.599 4.986 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CC[NH+]1CCN(c2ccccn2)CC1)O3 ZINC000026399691 563027590 /nfs/dbraw/zinc/02/75/90/563027590.db2.gz HTPMPIMLAYJXTE-QHCPKHFHSA-N 1 0 454.574 4.691 1 0 JJAFRO FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(C[NH2+][C@@H]4C[C@H]4c4ccccc4)n3)nn21 ZINC000026499688 563029081 /nfs/dbraw/zinc/02/90/81/563029081.db2.gz IVYSDYCKRHRTJP-FCHUYYIVSA-N 1 0 490.489 4.916 1 0 JJAFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N)ncc2C1 ZINC000026645086 563031795 /nfs/dbraw/zinc/03/17/95/563031795.db2.gz KGMVEMHKBMNSJG-RUZDIDTESA-N 1 0 457.622 4.505 1 0 JJAFRO CC(=O)Nc1ccc(COc2cc(C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)ccc2Cl)cc1 ZINC000026719867 563033797 /nfs/dbraw/zinc/03/37/97/563033797.db2.gz ZTECLPHQQJZLLA-UHFFFAOYSA-N 1 0 493.007 4.919 1 0 JJAFRO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2[nH+]cc(C)c(N3CC[NH2+]CC3)c2c1 ZINC000026723227 563033962 /nfs/dbraw/zinc/03/39/62/563033962.db2.gz RGYBRIUHJTYOGI-UHFFFAOYSA-N 1 0 487.050 4.930 1 0 JJAFRO CCOC(=O)C[C@@H]1CCc2ccc(NC(=O)c3ccc(C(=[NH2+])NCc4ccco4)cc3)cc2C1 ZINC000027406506 563043329 /nfs/dbraw/zinc/04/33/29/563043329.db2.gz URGNLRCCZARQSR-GOSISDBHSA-N 1 0 459.546 4.705 1 0 JJAFRO NC(=[NH2+])Nc1cccc(CN2c3ccccc3C(c3ccccc3)=N[C@@H](Cc3ccccc3)C2=O)c1 ZINC000027525992 563045614 /nfs/dbraw/zinc/04/56/14/563045614.db2.gz OMYRQCNQLFNKJA-SANMLTNESA-N 1 0 473.580 4.987 1 0 JJAFRO CCOc1ccccc1N(CC)C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027554635 563046275 /nfs/dbraw/zinc/04/62/75/563046275.db2.gz PQXIXGWYUSOJLV-FQEVSTJZSA-N 1 0 459.030 4.797 1 0 JJAFRO CCOc1ccc(/C=C/C(=O)NCCCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027709108 563049644 /nfs/dbraw/zinc/04/96/44/563049644.db2.gz YGMXXDXOCQIDHR-BMRADRMJSA-N 1 0 498.671 4.797 1 0 JJAFRO COc1cc2c(cc1OC)C[C@H](OC(C)=O)[C@@H]([NH2+]CCC(c1ccccc1)c1ccccc1)C2 ZINC000027711904 563049815 /nfs/dbraw/zinc/04/98/15/563049815.db2.gz OOGPWGHYCDGRKW-SVBPBHIXSA-N 1 0 459.586 4.915 1 0 JJAFRO CSc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733144 563050796 /nfs/dbraw/zinc/05/07/96/563050796.db2.gz KAGVYLRPNCLBAQ-LEWJYISDSA-N 1 0 465.040 4.735 1 0 JJAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734931 563050858 /nfs/dbraw/zinc/05/08/58/563050858.db2.gz TYLZCCFVRQZFJF-XZOQPEGZSA-N 1 0 477.026 4.802 1 0 JJAFRO COc1cc2c(cc1OC)[C@@](CCC[NH+]1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)OCC2 ZINC000027891799 563052934 /nfs/dbraw/zinc/05/29/34/563052934.db2.gz JWQQVNKOZLYQGV-GDLZYMKVSA-N 1 0 491.607 4.657 1 0 JJAFRO O=[S@](CC1(O)CC[NH+](CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 ZINC000027894361 563053019 /nfs/dbraw/zinc/05/30/19/563053019.db2.gz YPKSAFDKUNDMOL-YTTGMZPUSA-N 1 0 450.579 4.637 1 0 JJAFRO c1ccc2cc(OC3COc4ccccc4CNCC[NH2+]CCNCc4ccccc4OC3)ccc2c1 ZINC000028106261 563056254 /nfs/dbraw/zinc/05/62/54/563056254.db2.gz SEQGHZKHGMVYNR-UHFFFAOYSA-N 1 0 497.639 4.528 1 0 JJAFRO Brc1ccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cc1 ZINC000028111018 563056463 /nfs/dbraw/zinc/05/64/63/563056463.db2.gz VILQCBMPUVUHPY-AZUAARDMSA-N 1 0 476.378 4.758 1 0 JJAFRO CC[NH+](CC)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028132520 563057419 /nfs/dbraw/zinc/05/74/19/563057419.db2.gz HEQVZMNUPDVZKV-VWLOTQADSA-N 1 0 481.637 4.558 1 0 JJAFRO O=CN1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028242840 563058700 /nfs/dbraw/zinc/05/87/00/563058700.db2.gz CBKJVXIOSUFELA-SDNWHVSQSA-N 1 0 465.597 4.917 1 0 JJAFRO CC(C)(C)[NH2+]CCCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028332266 563059691 /nfs/dbraw/zinc/05/96/91/563059691.db2.gz ZCTNOCFAKKJUCT-RUZDIDTESA-N 1 0 495.664 4.994 1 0 JJAFRO COC(=O)Cc1ccc(COc2ccc3cc([C@@H]([C@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028335709 563059896 /nfs/dbraw/zinc/05/98/96/563059896.db2.gz GMYMOUHNOWZKMI-WTYVLRPYSA-N 1 0 457.574 4.870 1 0 JJAFRO COC(=O)Cc1ccc(COc2ccc3cc([C@@H]([C@@H](C)[NH+](C)C)n4ccnc4)ccc3c2)cc1 ZINC000028335695 563059906 /nfs/dbraw/zinc/05/99/06/563059906.db2.gz GMYMOUHNOWZKMI-PIIWDFAUSA-N 1 0 457.574 4.870 1 0 JJAFRO CC(C)[N@H+](C)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028343938 563060631 /nfs/dbraw/zinc/06/06/31/563060631.db2.gz VXCCXGIHQRKNMQ-VWLOTQADSA-N 1 0 481.637 4.556 1 0 JJAFRO CCC[C@@H](Oc1cc(C)ccc1Cl)[C@@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355895 563061436 /nfs/dbraw/zinc/06/14/36/563061436.db2.gz AZPDSENEWXRPQS-XZOQPEGZSA-N 1 0 458.002 4.537 1 0 JJAFRO Cc1c(-c2ccc(Cl)cc2)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000028386367 563063352 /nfs/dbraw/zinc/06/33/52/563063352.db2.gz PMKVRUNPBZTCPA-QHCPKHFHSA-N 1 0 481.930 4.665 1 0 JJAFRO Cc1ccc(NC(=O)N2CCC([NH+]3CCCC3)CC2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000028388410 563063407 /nfs/dbraw/zinc/06/34/07/563063407.db2.gz RBAWEMNGBVBFQE-UHFFFAOYSA-N 1 0 457.582 4.683 1 0 JJAFRO COc1cc2c(cc1N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc(F)c1C(F)(F)F)CC2 ZINC000028521313 563066422 /nfs/dbraw/zinc/06/64/22/563066422.db2.gz LENSCARMPJQNHV-IYBDPMFKSA-N 1 0 479.518 4.514 1 0 JJAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(C(=O)c1ccc(-c3cc(C)ncc3C)cc1)CC2 ZINC000028524649 563067186 /nfs/dbraw/zinc/06/71/86/563067186.db2.gz HEXHVFLXNKXXDE-OYRHEFFESA-N 1 0 470.617 4.764 1 0 JJAFRO COc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000028525652 563067680 /nfs/dbraw/zinc/06/76/80/563067680.db2.gz VHZDIJJPROYBJE-UHFFFAOYSA-N 1 0 460.534 4.808 1 0 JJAFRO 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 563070222 /nfs/dbraw/zinc/07/02/22/563070222.db2.gz RADOBVBWYWWWKV-UDKTZTBJSA-N 1 0 499.655 4.519 1 0 JJAFRO Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc2nc(N(C)CC[NH+](C)C)cc(C)c2c1 ZINC000028570894 563070866 /nfs/dbraw/zinc/07/08/66/563070866.db2.gz QQBISDXUKXKTKU-UHFFFAOYSA-N 1 0 457.578 4.686 1 0 JJAFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc(c32)C1=O ZINC000028712251 563076855 /nfs/dbraw/zinc/07/68/55/563076855.db2.gz BYCNYNLTWSGIQH-UHFFFAOYSA-N 1 0 486.450 4.540 1 0 JJAFRO O=C1[C@H]2[C@H](c3ccccc3)[NH2+]C3(Cc4ccccc4C3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000028764062 563078493 /nfs/dbraw/zinc/07/84/93/563078493.db2.gz HEPQVZVAIWEDTC-ZLNRFVROSA-N 1 0 463.364 4.981 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)[NH2+]CCC(C)(C)C)s1 ZINC000028827396 563083074 /nfs/dbraw/zinc/08/30/74/563083074.db2.gz CMGLQXSBGCUAAB-BEFAXECRSA-N 1 0 480.625 4.974 1 0 JJAFRO CCCC[N@H+](CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 ZINC000028827407 563083092 /nfs/dbraw/zinc/08/30/92/563083092.db2.gz WOOMNCKEYUWJFD-FQEVSTJZSA-N 1 0 466.598 4.509 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)[NH2+]CCC(C)C)s1 ZINC000028827392 563083111 /nfs/dbraw/zinc/08/31/11/563083111.db2.gz DIAWNMMXXFCLKG-BEFAXECRSA-N 1 0 466.598 4.584 1 0 JJAFRO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH+]4CCC(C(N)=O)CC4)cc3)nc2n1 ZINC000028980049 563090487 /nfs/dbraw/zinc/09/04/87/563090487.db2.gz GSNOJXUTLNGZEZ-UHFFFAOYSA-N 1 0 469.614 4.778 1 0 JJAFRO O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1 ZINC000029044304 563092171 /nfs/dbraw/zinc/09/21/71/563092171.db2.gz XGRAVLAUZKWSQZ-IRLDBZIGSA-N 1 0 470.038 4.587 1 0 JJAFRO O=C(/C=C/c1ccc(F)c(F)c1)N1CCC([C@H](CO)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000029045426 563092351 /nfs/dbraw/zinc/09/23/51/563092351.db2.gz LYLLAMGMIKFFHN-WUATYOAZSA-N 1 0 493.598 4.938 1 0 JJAFRO Nc1ccccc1NC(=O)c1ccc(C2CC[NH+](Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1 ZINC000029048196 563092554 /nfs/dbraw/zinc/09/25/54/563092554.db2.gz QBZHGWVJIIGZNU-UHFFFAOYSA-N 1 0 468.601 4.793 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C ZINC000029127198 563095568 /nfs/dbraw/zinc/09/55/68/563095568.db2.gz QJNRRDWLNVGLID-UHFFFAOYSA-N 1 0 488.564 4.614 1 0 JJAFRO Cc1ccc2c(cccc2-c2nnc(SCCC[N@@H+]3CCc4nc5ccccn5c4CC3)n2C)n1 ZINC000029127319 563095658 /nfs/dbraw/zinc/09/56/58/563095658.db2.gz NJIAHBGDDDILFN-UHFFFAOYSA-N 1 0 483.645 4.569 1 0 JJAFRO CCc1nc2cc3c(cc2s1)CC[N@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029127507 563095759 /nfs/dbraw/zinc/09/57/59/563095759.db2.gz JNTWHFOMVSHHKK-UHFFFAOYSA-N 1 0 468.652 4.534 1 0 JJAFRO COc1cc(-c2nn(-c3ccccc3)[n+](-c3ccccc3F)n2)ccc1OCc1ccccc1 ZINC000029130787 563097033 /nfs/dbraw/zinc/09/70/33/563097033.db2.gz CBRJXCPYROYAAM-UHFFFAOYSA-N 1 0 453.497 4.938 1 0 JJAFRO COc1ccccc1Oc1ccccc1C[NH+]1CCC2(CCN(C(=O)c3cccc[n+]3[O-])CC2)CC1 ZINC000029133609 563097555 /nfs/dbraw/zinc/09/75/55/563097555.db2.gz BEWXCKHNNXXEFC-UHFFFAOYSA-N 1 0 487.600 4.639 1 0 JJAFRO CC/C(=C(/c1ccc(OCC[NH+](C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 ZINC000029220382 563098765 /nfs/dbraw/zinc/09/87/65/563098765.db2.gz NSDNSKZEYQJJAH-OCEACIFDSA-N 1 0 466.603 4.578 1 0 JJAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1ccc(Cl)c(Cl)c1)CC2 ZINC000029252746 563099642 /nfs/dbraw/zinc/09/96/42/563099642.db2.gz BZXGPJRCGVBSOK-UHFFFAOYSA-N 1 0 465.421 4.502 1 0 JJAFRO O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CC[NH2+]C[C@H]3c3ncccn3)cc12 ZINC000029327971 563100487 /nfs/dbraw/zinc/10/04/87/563100487.db2.gz IMSBLSSUHKSGTN-VWLOTQADSA-N 1 0 484.600 4.836 1 0 JJAFRO [NH3+]CCN(CCNc1ccnc2cc(Cl)ccc21)CCNc1ccnc2cc(Cl)ccc21 ZINC000029395773 563102140 /nfs/dbraw/zinc/10/21/40/563102140.db2.gz PSKKLQXQUNMGNI-UHFFFAOYSA-N 1 0 469.420 4.875 1 0 JJAFRO CC(C)n1nnnc1-c1cccc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 ZINC000029399531 563102388 /nfs/dbraw/zinc/10/23/88/563102388.db2.gz KARFHGPGSOIIMP-NRFANRHFSA-N 1 0 479.604 4.526 1 0 JJAFRO c1ccc(Cn2c3ccccc3nc2NC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000029564261 563107224 /nfs/dbraw/zinc/10/72/24/563107224.db2.gz WTFWNERLMFCDCM-HSZRJFAPSA-N 1 0 454.574 4.801 1 0 JJAFRO c1ccc(Cn2c3ccccc3nc2NC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000029564265 563107282 /nfs/dbraw/zinc/10/72/82/563107282.db2.gz WTFWNERLMFCDCM-QHCPKHFHSA-N 1 0 454.574 4.801 1 0 JJAFRO CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3CCCOc2ccc(F)cc2)c2ccccc21 ZINC000029565162 563107366 /nfs/dbraw/zinc/10/73/66/563107366.db2.gz KYGAXAVAUMEVKD-FRIKZZABSA-N 1 0 464.585 4.951 1 0 JJAFRO Fc1ccc(OCCC[NH+]2CCC(Nc3nc4cccnc4n3Cc3ccccc3)CC2)cc1 ZINC000029567038 563107482 /nfs/dbraw/zinc/10/74/82/563107482.db2.gz FNLZDEDAZCCXPS-UHFFFAOYSA-N 1 0 459.569 4.964 1 0 JJAFRO CC[NH+](CC)CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc21 ZINC000033875992 563111126 /nfs/dbraw/zinc/11/11/26/563111126.db2.gz XVKBQTSYYKTSTH-UHFFFAOYSA-N 1 0 456.970 4.728 1 0 JJAFRO CCOc1ccc(C(=O)Nc2cc(Br)c3c(c2)C[NH2+]CC3)cc1Br ZINC000034013499 563111684 /nfs/dbraw/zinc/11/16/84/563111684.db2.gz GLMBSPYWELZYSH-UHFFFAOYSA-N 1 0 454.162 4.508 1 0 JJAFRO COc1cccc([C@@H](C[NH+](C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c1 ZINC000034187053 563112434 /nfs/dbraw/zinc/11/24/34/563112434.db2.gz GEYSNGNESPTGLK-HSZRJFAPSA-N 1 0 471.992 4.974 1 0 JJAFRO 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 563114336 /nfs/dbraw/zinc/11/43/36/563114336.db2.gz GZAFXIZAXLELIO-VMGNSXQWSA-N 1 0 482.690 4.696 1 0 JJAFRO COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@@H]([NH+](C)C)C4)nc2)c3=O)c(C)c1 ZINC000034662312 563114522 /nfs/dbraw/zinc/11/45/22/563114522.db2.gz IWTJRMXHBXEEPY-OAQYLSRUSA-N 1 0 455.558 4.979 1 0 JJAFRO Brc1ccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@@H+]4Cc4ccccc4)C3)o2)cc1 ZINC000036338420 563126369 /nfs/dbraw/zinc/12/63/69/563126369.db2.gz VILQCBMPUVUHPY-ICSRJNTNSA-N 1 0 476.378 4.758 1 0 JJAFRO O=C(CCC[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCO)cc1 ZINC000036351460 563126863 /nfs/dbraw/zinc/12/68/63/563126863.db2.gz AOVFGEQZHDTSQA-UHFFFAOYSA-N 1 0 457.614 4.832 1 0 JJAFRO C[NH+](C)[C@@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1 ZINC000036351575 563126988 /nfs/dbraw/zinc/12/69/88/563126988.db2.gz QYECWQPAADDKLU-HXUWFJFHSA-N 1 0 469.541 4.723 1 0 JJAFRO COc1ccc2c(c1)C[C@@H](N(CCCN1CC[NH+](C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351924 563127195 /nfs/dbraw/zinc/12/71/95/563127195.db2.gz GIMYUPJVFIIFIM-QFIPXVFZSA-N 1 0 489.035 4.517 1 0 JJAFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccccc3C2)CC1 ZINC000036351914 563127223 /nfs/dbraw/zinc/12/72/23/563127223.db2.gz YQIYAENRFJRKMN-JOCHJYFZSA-N 1 0 459.009 4.508 1 0 JJAFRO Cc1nnc(Cc2ccccc2)n1C1CC[NH+](CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000038147805 563131879 /nfs/dbraw/zinc/13/18/79/563131879.db2.gz RYABNTCCFFMRSK-MHZLTWQESA-N 1 0 471.649 4.862 1 0 JJAFRO C[NH+](C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1 ZINC000039470908 563136791 /nfs/dbraw/zinc/13/67/91/563136791.db2.gz NZNPFJXXZSFJKB-FYYLOGMGSA-N 1 0 471.605 4.805 1 0 JJAFRO Cc1ccnc(C)c1C(=O)N1CCC([N@H+](C)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1 ZINC000040392459 563138002 /nfs/dbraw/zinc/13/80/02/563138002.db2.gz GLTOZZZHJGDTFD-UHFFFAOYSA-N 1 0 468.645 4.709 1 0 JJAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@H](C)C[C@H](NC(=O)COCC(F)(F)F)c2ccccc2)CC1 ZINC000040404701 563139904 /nfs/dbraw/zinc/13/99/04/563139904.db2.gz DASFLNPMYWESNX-GCJKJVERSA-N 1 0 495.590 4.562 1 0 JJAFRO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C2CCN(Cc3ccccc3Cl)CC2)CC1 ZINC000040406294 563140143 /nfs/dbraw/zinc/14/01/43/563140143.db2.gz RVMQZHDDVVRTFF-UHFFFAOYSA-N 1 0 459.421 4.938 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)cc1 ZINC000040407977 563140377 /nfs/dbraw/zinc/14/03/77/563140377.db2.gz YYVFDLCKNKSJIB-UHFFFAOYSA-N 1 0 499.402 4.846 1 0 JJAFRO O=C(COc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000040424564 563142858 /nfs/dbraw/zinc/14/28/58/563142858.db2.gz LOCONFNPDMGOBD-XNFLFYSQSA-N 1 0 461.602 4.644 1 0 JJAFRO CC[NH+](CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3ccccc3OC)ncn2)cc1 ZINC000040565068 563145479 /nfs/dbraw/zinc/14/54/79/563145479.db2.gz QCHYNKJLYYQGDA-UHFFFAOYSA-N 1 0 464.570 4.618 1 0 JJAFRO NC(=O)C[NH2+][C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000040566809 563145864 /nfs/dbraw/zinc/14/58/64/563145864.db2.gz FIYPEZLIXJZQOT-WSTZPKSXSA-N 1 0 460.418 4.631 1 0 JJAFRO COc1cccc(C2=NCc3nnc([C@@H](C[NH+](C)C)c4ccccc4)n3-c3ccc(Cl)cc32)c1 ZINC000040639624 563147223 /nfs/dbraw/zinc/14/72/23/563147223.db2.gz UYQLOBWLZJZBNP-QHCPKHFHSA-N 1 0 471.992 4.974 1 0 JJAFRO COc1cc(-n2cnc3cc(-c4cccs4)sc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040766936 563148437 /nfs/dbraw/zinc/14/84/37/563148437.db2.gz UDSQDEMTYHHPPV-UHFFFAOYSA-N 1 0 453.589 4.659 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4c(c5ccc(Cl)c6c5n4CCC6)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040845602 563149173 /nfs/dbraw/zinc/14/91/73/563149173.db2.gz GGVAOPMMDRSQPU-KZNIJNHCSA-N 1 0 489.015 4.646 1 0 JJAFRO C[NH2+]CCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 ZINC000040873731 563151788 /nfs/dbraw/zinc/15/17/88/563151788.db2.gz PGRKNLGVRDQKBD-UHFFFAOYSA-N 1 0 484.522 4.744 1 0 JJAFRO Cc1cccc(C)c1C(=O)N1CCC([NH+]2CCC(CNC(=O)C3CC3)(Cc3ccccc3)CC2)CC1 ZINC000040895462 563153812 /nfs/dbraw/zinc/15/38/12/563153812.db2.gz JVLHJCASAXPVIS-UHFFFAOYSA-N 1 0 487.688 4.759 1 0 JJAFRO CC(C)(C)OC(=O)N[C@H](CNc1cc(=O)c2ccccc2[nH]1)C[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000040915513 563155487 /nfs/dbraw/zinc/15/54/87/563155487.db2.gz UYYADWCAQONHOS-INIZCTEOSA-N 1 0 491.419 4.930 1 0 JJAFRO O=c1[nH]c2ccccc2n1C1CC[NH+](C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000040915866 563155578 /nfs/dbraw/zinc/15/55/78/563155578.db2.gz UKCKRTPVYWRRHT-UHFFFAOYSA-N 1 0 458.528 4.650 1 0 JJAFRO CCCC[N@H+](Cc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916145 563155668 /nfs/dbraw/zinc/15/56/68/563155668.db2.gz PODSFDFGSIIPFC-JOCHJYFZSA-N 1 0 479.369 4.509 1 0 JJAFRO CCCC[N@H+](Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918821 563156500 /nfs/dbraw/zinc/15/65/00/563156500.db2.gz NSJSKUPUYUFOTI-QFIPXVFZSA-N 1 0 479.369 4.509 1 0 JJAFRO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@@H+](CCc2ccccc2)CC3)c1 ZINC000040936158 563157965 /nfs/dbraw/zinc/15/79/65/563157965.db2.gz ZDTBJKAQUOZWHX-UHFFFAOYSA-N 1 0 460.599 4.530 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 ZINC000040937468 563158322 /nfs/dbraw/zinc/15/83/22/563158322.db2.gz SSFDPERWQHCWII-HXUWFJFHSA-N 1 0 453.533 4.657 1 0 in-vitro JJAFRO C[C@@H](CCc1c[nH]c2ccc(F)cc12)[N@H+](CC1CC1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040939556 563158703 /nfs/dbraw/zinc/15/87/03/563158703.db2.gz RTLBWSTYHWYGOI-HNAYVOBHSA-N 1 0 453.533 4.582 1 0 in-vitro JJAFRO C[C@H](NC(=O)CC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1 ZINC000043021916 563165045 /nfs/dbraw/zinc/16/50/45/563165045.db2.gz VNTWDOQRHBRZPF-SFHVURJKSA-N 1 0 486.538 4.664 1 0 JJAFRO O=C1N(CC[NH+]2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1 ZINC000043071422 563166310 /nfs/dbraw/zinc/16/63/10/563166310.db2.gz INZVCQWDAXDGMY-UHFFFAOYSA-N 1 0 451.958 4.512 1 0 JJAFRO C1=C/COCc2cc(ccc2OCC[NH+]2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1 ZINC000043201476 563168575 /nfs/dbraw/zinc/16/85/75/563168575.db2.gz OXTDGTVIBFENNG-DAFODLJHSA-N 1 0 473.577 4.612 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)[nH+]1 ZINC000045168774 563173936 /nfs/dbraw/zinc/17/39/36/563173936.db2.gz KPWLCPAQTMVYCV-SANMLTNESA-N 1 0 487.648 4.996 1 0 JJAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)c1 ZINC000045188243 563174702 /nfs/dbraw/zinc/17/47/02/563174702.db2.gz BJIFJKAAJGCUSV-UHFFFAOYSA-N 1 0 483.403 4.607 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCOc2ccccc2)[nH+]1 ZINC000045188707 563174974 /nfs/dbraw/zinc/17/49/74/563174974.db2.gz RYESXMGUMOOGSC-MHZLTWQESA-N 1 0 495.627 4.658 1 0 JJAFRO Nc1c(Cl)cc([C@H](O)C[NH2+]CCCCCCOCCc2ccc(CO)s2)cc1Cl ZINC000045195436 563177532 /nfs/dbraw/zinc/17/75/32/563177532.db2.gz XSYZKSDFGNRABQ-HXUWFJFHSA-N 1 0 461.455 4.572 1 0 JJAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C=C/c4ccc(F)c5ccccc45)CC3)c2c1 ZINC000045201625 563178297 /nfs/dbraw/zinc/17/82/97/563178297.db2.gz SSZBDDXEEFTDJX-CMTPBHGOSA-N 1 0 499.586 4.863 1 0 JJAFRO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 ZINC000045201710 563178339 /nfs/dbraw/zinc/17/83/39/563178339.db2.gz PPLKFSZLXIYFIY-OAQYLSRUSA-N 1 0 451.368 4.592 1 0 JJAFRO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)[NH+](C)[C@@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000045201921 563178495 /nfs/dbraw/zinc/17/84/95/563178495.db2.gz GDPUKPSOVRKLCI-ROUUACIJSA-N 1 0 461.541 4.847 1 0 JJAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cccc5Cl)[nH]4)CC3)c2c1 ZINC000045202422 563178703 /nfs/dbraw/zinc/17/87/03/563178703.db2.gz ZGTAQPAHEALRMY-SANMLTNESA-N 1 0 464.997 4.666 1 0 JJAFRO COc1cc2c(c(C[NH2+]CCCNc3cc(=O)c4ccccc4[nH]3)c1)N(C(=O)OC(C)(C)C)C[C@@H]2C ZINC000045228032 563180254 /nfs/dbraw/zinc/18/02/54/563180254.db2.gz VOJSMALPGFTGOT-SFHVURJKSA-N 1 0 492.620 4.987 1 0 JJAFRO O=c1cnc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc(-c3ccccc3)cs2)CC1 ZINC000045229050 563180654 /nfs/dbraw/zinc/18/06/54/563180654.db2.gz WDUOIMBQPUHECT-UHFFFAOYSA-N 1 0 462.594 4.518 1 0 JJAFRO Cc1ccc2c(c1)nc(N(C)C)nc2NCc1ccc(NC(=O)C2CC[NH+](CC(C)C)CC2)cc1 ZINC000045245370 563181657 /nfs/dbraw/zinc/18/16/57/563181657.db2.gz GOZXIWWTPDNZDG-UHFFFAOYSA-N 1 0 474.653 4.923 1 0 JJAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000045285124 563183809 /nfs/dbraw/zinc/18/38/09/563183809.db2.gz HJDIZUFUHXKASW-DCFHFQCYSA-N 1 0 464.525 4.856 1 0 JJAFRO CCCCCC(=O)N(CC[NH+](C)C)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000045321082 563188085 /nfs/dbraw/zinc/18/80/85/563188085.db2.gz DSNXUHCPDWLYEJ-DEOSSOPVSA-N 1 0 466.601 4.946 1 0 JJAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CC[N@H+](Cc3ccc(F)cc3Cl)C2)no1 ZINC000045321785 563188262 /nfs/dbraw/zinc/18/82/62/563188262.db2.gz DMGPOSNKCIDPJT-HXUWFJFHSA-N 1 0 454.933 4.665 1 0 JJAFRO COc1ccc(C(=O)N2CCC(C[N@@H+]3CCOC(c4ccccc4)(c4ccccc4)C3)CC2)cc1 ZINC000045322319 563188474 /nfs/dbraw/zinc/18/84/74/563188474.db2.gz AGBXVUVXNSCLPY-UHFFFAOYSA-N 1 0 470.613 4.823 1 0 JJAFRO O=C(Nc1cccc(C[N@@H+]2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000045323402 563188853 /nfs/dbraw/zinc/18/88/53/563188853.db2.gz VAVABODSFKPMOC-UHFFFAOYSA-N 1 0 458.393 4.677 1 0 JJAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1 ZINC000049015212 563197244 /nfs/dbraw/zinc/19/72/44/563197244.db2.gz AKRPUMDJXZZYRZ-LJAQVGFWSA-N 1 0 465.597 4.985 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(C(C)(C)C)cc3)C2)n1C ZINC000049032051 563197890 /nfs/dbraw/zinc/19/78/90/563197890.db2.gz KBYDKOYJEQUBOE-NBGIEHNGSA-N 1 0 451.640 4.832 1 0 JJAFRO Oc1cccc(-c2nc3c(C4CC[NH+](Cc5ccc(F)cc5)CC4)c[nH]c3c(N3CCOCC3)n2)c1 ZINC000049068324 563200964 /nfs/dbraw/zinc/20/09/64/563200964.db2.gz GGFPPLTUSBYFPC-UHFFFAOYSA-N 1 0 487.579 4.686 1 0 JJAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cccc2C(C)C)s1)C1CCCCC1 ZINC000049072375 563201451 /nfs/dbraw/zinc/20/14/51/563201451.db2.gz JGMOCAAMYAMXOV-XJABCFGWSA-N 1 0 470.683 4.756 1 0 JJAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H]([NH+]3CCCC3)[C@H]1CN2Cc1ccccc1 ZINC000049087540 563201569 /nfs/dbraw/zinc/20/15/69/563201569.db2.gz PTOAIOGDLYUSHV-GVXSCFBNSA-N 1 0 472.460 4.876 1 0 JJAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc32)cs1)C1CCCCC1 ZINC000049112049 563202367 /nfs/dbraw/zinc/20/23/67/563202367.db2.gz ZUMLKIWDRBKBKC-OWSXEPHWSA-N 1 0 494.661 4.893 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4cc(F)cc5cccnc54)CC3)CC2)c1 ZINC000049112929 563202575 /nfs/dbraw/zinc/20/25/75/563202575.db2.gz GYNZCUUXCASQNQ-UHFFFAOYSA-N 1 0 471.580 4.722 1 0 JJAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2csc3ccccc23)cs1)C(C)(C)C ZINC000049115028 563202805 /nfs/dbraw/zinc/20/28/05/563202805.db2.gz HWMAQQOTQITGBH-PAXLWEDBSA-N 1 0 484.691 4.827 1 0 JJAFRO COc1ccc(OCCCOc2c(OC)ccc3cc4[n+](cc32)CCc2cc3c(cc2-4)OCO3)cc1 ZINC000049803882 563204197 /nfs/dbraw/zinc/20/41/97/563204197.db2.gz UDMALYSREHNBLR-UHFFFAOYSA-N 1 0 486.544 4.944 1 0 JJAFRO CN1CCN(C2=[NH+]c3ccccc3[C@@H](CC(=O)OCc3ccccc3)N2c2ccccc2)CC1 ZINC000049872005 563204446 /nfs/dbraw/zinc/20/44/46/563204446.db2.gz WYDBSZSJJFSTJK-AREMUKBSSA-N 1 0 454.574 4.616 1 0 JJAFRO CC(C)Oc1ccccc1N1CC[NH+](C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1 ZINC000053025965 563204969 /nfs/dbraw/zinc/20/49/69/563204969.db2.gz QJFXDZVKRFQGQF-UHFFFAOYSA-N 1 0 468.617 4.546 1 0 in-vitro JJAFRO COc1ccc([C@@]23C[C@@H]2C[N@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F ZINC000058512380 563206806 /nfs/dbraw/zinc/20/68/06/563206806.db2.gz OPTJHAAZKYNBRY-ZHRRBRCNSA-N 1 0 493.555 4.562 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000058584093 563208010 /nfs/dbraw/zinc/20/80/10/563208010.db2.gz WEXLHWFGOZCTNY-UHFFFAOYSA-N 1 0 481.662 4.509 1 0 JJAFRO C[NH+](C)CCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058590648 563208065 /nfs/dbraw/zinc/20/80/65/563208065.db2.gz IQRMVTJGHIVQST-UHFFFAOYSA-N 1 0 497.430 4.997 1 0 JJAFRO COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000058614453 563208457 /nfs/dbraw/zinc/20/84/57/563208457.db2.gz JUDDTCQAVPIYCO-SJQTYIEFSA-N 1 0 457.614 4.772 1 0 JJAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-c3cscn3)c2)CCCCC1 ZINC000058631375 563208515 /nfs/dbraw/zinc/20/85/15/563208515.db2.gz WWYQZCKTIDDNOQ-AZGAKELHSA-N 1 0 499.627 4.946 1 0 JJAFRO COc1ccc([C@@H](NC(=O)C2CC[NH+](CCOc3ccc(F)cc3)CC2)c2cccs2)cc1 ZINC000061905476 563210305 /nfs/dbraw/zinc/21/03/05/563210305.db2.gz OOAKZANCRZARRB-RUZDIDTESA-N 1 0 468.594 4.892 3 0 JJAFRO CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)c1 ZINC000061921166 563210941 /nfs/dbraw/zinc/21/09/41/563210941.db2.gz LUZAXXCMDSTBSM-LBNVMWSVSA-N 1 0 481.596 4.879 3 0 JJAFRO CN1CC[NH+]=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000000590861 562918094 /nfs/dbraw/zinc/91/80/94/562918094.db2.gz LKPZPGHQDNNARH-UHFFFAOYSA-N 1 0 468.344 4.585 1 0 JJAFRO COCc1coc2cc(OCCC[NH+]3CCC(c4noc5cc(F)ccc54)CC3)ccc2c1=O ZINC000002007415 562924504 /nfs/dbraw/zinc/92/45/04/562924504.db2.gz AWIQJZYUGHZLJB-UHFFFAOYSA-N 1 0 466.509 4.868 1 0 JJAFRO CC[NH+]1CCC(Nc2ccc3c(c2)C(=C(c2nc(C)c[nH]2)c2cc(F)cc(F)c2)C(=O)N3)CC1 ZINC000003820449 562929205 /nfs/dbraw/zinc/92/92/05/562929205.db2.gz JEUQHZZAJFLFGO-VHXPQNKSSA-N 1 0 463.532 4.804 1 0 JJAFRO O=c1cc(NCCC[NH2+][C@@H]2CCNc3c(Cl)cc(Br)cc32)[nH]c2ccccc12 ZINC000003925584 562929972 /nfs/dbraw/zinc/92/99/72/562929972.db2.gz LPOGITPRGYGPQH-QGZVFWFLSA-N 1 0 461.791 4.893 1 0 JJAFRO C[NH2+]C(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1 ZINC000003979294 562931416 /nfs/dbraw/zinc/93/14/16/562931416.db2.gz LRHAXAVCVRWWKU-PVBLUSGHSA-N 1 0 491.701 4.916 1 0 JJAFRO Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3C[NH+](C)C)cc1)C2=O ZINC000003979346 562931441 /nfs/dbraw/zinc/93/14/41/562931441.db2.gz RQRUABSSKUUZEJ-UHFFFAOYSA-N 1 0 492.583 4.836 1 0 JJAFRO C[NH2+]C(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1 ZINC000003979296 562931476 /nfs/dbraw/zinc/93/14/76/562931476.db2.gz COPOOZYPAUETCC-FEBJRPPSSA-N 1 0 485.672 4.855 1 0 JJAFRO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[N@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)O2 ZINC000003985906 562931497 /nfs/dbraw/zinc/93/14/97/562931497.db2.gz KMNLASVDSCDDGU-AARISIMOSA-N 1 0 496.629 4.736 1 0 JJAFRO O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000008398997 562939069 /nfs/dbraw/zinc/93/90/69/562939069.db2.gz QFESFPVBIJPECI-UHFFFAOYSA-N 1 0 479.624 4.850 3 0 aggregator JJAFRO CCC[NH+](CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1 ZINC000008596311 562944390 /nfs/dbraw/zinc/94/43/90/562944390.db2.gz LEJZVWKPAYYUCZ-UHFFFAOYSA-N 1 0 458.628 4.561 3 0 JJAFRO C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011813306 562957734 /nfs/dbraw/zinc/95/77/34/562957734.db2.gz XKUPUQSLPYDOTE-LJQANCHMSA-N 1 0 487.554 4.773 1 0 JJAFRO C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011813308 562957754 /nfs/dbraw/zinc/95/77/54/562957754.db2.gz XKUPUQSLPYDOTE-IBGZPJMESA-N 1 0 487.554 4.773 1 0 JJAFRO CC(C)c1ccccc1OC[C@H](O)C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000012170558 562959355 /nfs/dbraw/zinc/95/93/55/562959355.db2.gz DJEZLMWPADVNJX-HSZRJFAPSA-N 1 0 486.612 4.711 1 0 JJAFRO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4C[N@@H+](C)CC[C@H]43)cc2)cc1 ZINC000012582835 562960615 /nfs/dbraw/zinc/96/06/15/562960615.db2.gz HUHRVJNGMGWGMI-XTEPFMGCSA-N 1 0 483.612 4.793 3 0 JJAFRO COc1ccc(-c2cc(=O)c3cc(OCCCCCC[NH+]4CCC(O)CC4)ccc3o2)cc1 ZINC000013454444 562964910 /nfs/dbraw/zinc/96/49/10/562964910.db2.gz SBRZBEXACNXDPV-UHFFFAOYSA-N 1 0 451.563 4.865 1 0 JJAFRO CC[NH+](CC)CCN1c2cccc(Br)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471134 562965486 /nfs/dbraw/zinc/96/54/86/562965486.db2.gz LUHZBXZMFRLZLL-DEOSSOPVSA-N 1 0 453.380 4.527 1 0 JJAFRO CCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(N)=[NH2+])c2)c(F)c(C)c1F ZINC000013474044 562966648 /nfs/dbraw/zinc/96/66/48/562966648.db2.gz OUEPAPJLNZFRJB-UHFFFAOYSA-N 1 0 470.476 4.780 1 0 JJAFRO O=C1COc2ccc([C@H](C[NH+]3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 ZINC000013488449 562968309 /nfs/dbraw/zinc/96/83/09/562968309.db2.gz UNJYQCNNMVPFQL-QFIPXVFZSA-N 1 0 483.490 4.550 1 0 JJAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 ZINC000013558930 562974542 /nfs/dbraw/zinc/97/45/42/562974542.db2.gz DZMCQQCVAUJLQQ-HXUWFJFHSA-N 1 0 492.538 4.654 1 0 JJAFRO Cc1nc(-c2c3n(c4c2ncnc4N2CC[NH+](CCc4ccccc4)CC2)CCCC3)sc1C ZINC000013559644 562974966 /nfs/dbraw/zinc/97/49/66/562974966.db2.gz QRCGJSMPOQYGMN-UHFFFAOYSA-N 1 0 472.662 4.873 1 0 JJAFRO COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000013586515 562976572 /nfs/dbraw/zinc/97/65/72/562976572.db2.gz PLYHLYPSWLEDHS-VWLOTQADSA-N 1 0 465.638 4.580 1 0 JJAFRO COc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586528 562976584 /nfs/dbraw/zinc/97/65/84/562976584.db2.gz PMRDKFPBXSXGDW-QHCPKHFHSA-N 1 0 465.638 4.580 1 0 JJAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c(n(CC4CCCCC4)c1[C@@H]3O5)CCCC2 ZINC000013586589 562976724 /nfs/dbraw/zinc/97/67/24/562976724.db2.gz XZRPKQLMWUXWPM-QVDUQQMDSA-N 1 0 474.645 4.572 1 0 JJAFRO COc1ccc([C@H](CC[NH+]2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 ZINC000013661658 562982385 /nfs/dbraw/zinc/98/23/85/562982385.db2.gz TWAJBMAJPYTONW-VWLOTQADSA-N 1 0 462.590 4.762 3 0 JJAFRO CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CC[N@H+](CCc3ccccc3)CCC2=O)cc1 ZINC000013661804 562982416 /nfs/dbraw/zinc/98/24/16/562982416.db2.gz GOQZLHYAKYXTHV-VWLOTQADSA-N 1 0 467.679 4.929 3 0 JJAFRO Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc5ccccc5c4)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013739897 562986632 /nfs/dbraw/zinc/98/66/32/562986632.db2.gz ZSXCQUHBSATCCZ-YZMBXOLFSA-N 1 0 483.608 4.695 1 0 JJAFRO CC(C)(C)c1ccc(C(=O)NCCCC[NH+]2CCN(c3nsc4ccccc43)CC2)cc1 ZINC000013747124 562988364 /nfs/dbraw/zinc/98/83/64/562988364.db2.gz YXQGBVQXSRXGCH-UHFFFAOYSA-N 1 0 450.652 4.926 1 0 JJAFRO 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 562990237 /nfs/dbraw/zinc/99/02/37/562990237.db2.gz IFHWCFRFKGCQMZ-GFDGQIBGSA-N 1 0 453.364 4.868 1 0 JJAFRO COc1ccc(CC[NH2+]CCC[C@@H]2CN(C(=O)c3ccccc3)c3ccccc3O2)cc1OC ZINC000013780762 562991906 /nfs/dbraw/zinc/99/19/06/562991906.db2.gz ZGWKSTPJMCBKJE-HSZRJFAPSA-N 1 0 460.574 4.724 1 0 JJAFRO COc1ccccc1[C@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000013835160 563001306 /nfs/dbraw/zinc/00/13/06/563001306.db2.gz AHBIGSLRJOQGEQ-MHZLTWQESA-N 1 0 463.666 4.662 1 0 JJAFRO [NH3+]CCCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1 ZINC000013835264 563001316 /nfs/dbraw/zinc/00/13/16/563001316.db2.gz NLFCDAQZTNFRQN-MHZLTWQESA-N 1 0 481.681 4.638 1 0 JJAFRO C[C@@H]1OC(=O)N(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000013913149 563004655 /nfs/dbraw/zinc/00/46/55/563004655.db2.gz DTYAFBJXWWLRMA-HJPURHCSSA-N 1 0 475.511 4.965 1 0 JJAFRO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2cccc(Cl)c2)CC1 ZINC000014959794 563008366 /nfs/dbraw/zinc/00/83/66/563008366.db2.gz QIOZPGMOYGXSIH-UHFFFAOYSA-N 1 0 452.986 4.536 1 0 JJAFRO O[C@@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000019360478 563014895 /nfs/dbraw/zinc/01/48/95/563014895.db2.gz FRNMVZXBCHKPGE-MHZLTWQESA-N 1 0 466.572 4.812 1 0 JJAFRO Clc1cccc(N2CC[NH+](CCN3CCc4c5ccccc5[nH]c4[C@@H]3c3cccnc3)CC2)c1 ZINC000022860455 563017183 /nfs/dbraw/zinc/01/71/83/563017183.db2.gz NNFQREQCAICLQH-NDEPHWFRSA-N 1 0 472.036 4.986 1 0 JJAFRO FC(F)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)CN1CC[NH2+]CC1 ZINC000022930344 563018131 /nfs/dbraw/zinc/01/81/31/563018131.db2.gz XDKXOLMRFOXRNM-UHFFFAOYSA-N 1 0 487.186 4.860 1 0 JJAFRO Cc1cccc(NC(=O)Nc2ccc(-c3c(C[NH+]4CCN(C)CC4)sc4ncnc(N)c43)cc2)c1 ZINC000022935113 563018953 /nfs/dbraw/zinc/01/89/53/563018953.db2.gz PHWICBBDBJYOQR-UHFFFAOYSA-N 1 0 487.633 4.640 1 0 JJAFRO FC(F)(F)c1ccc(CN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022939210 563019362 /nfs/dbraw/zinc/01/93/62/563019362.db2.gz ICBFWULJKPFHNS-UHFFFAOYSA-N 1 0 468.527 4.518 1 0 JJAFRO CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@H]2[NH+]1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000022940804 563019759 /nfs/dbraw/zinc/01/97/59/563019759.db2.gz AYQDRJYOATYGDZ-AHKZPQOWSA-N 1 0 496.696 4.888 1 0 JJAFRO O=C1NCN(c2cccc(Br)c2)C12CC[NH+]([C@@H]1Cc3cccc4cccc1c34)CC2 ZINC000026395935 563027398 /nfs/dbraw/zinc/02/73/98/563027398.db2.gz AVSGXJXRFGUGTJ-JOCHJYFZSA-N 1 0 462.391 4.628 1 0 JJAFRO O=C(NCCC[N@H+](CCNC(=O)OCc1ccccc1)CCc1ccccc1)OCc1ccccc1 ZINC000026398021 563027456 /nfs/dbraw/zinc/02/74/56/563027456.db2.gz CXXPUELKWBPVNR-UHFFFAOYSA-N 1 0 489.616 4.774 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2cccc(C)n2)CC1)O3 ZINC000026402382 563027643 /nfs/dbraw/zinc/02/76/43/563027643.db2.gz MYOHXLPXBUIRDU-XMMPIXPASA-N 1 0 468.601 4.999 1 0 JJAFRO C[N@H+](CCc1ccccc1)Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499617 563028975 /nfs/dbraw/zinc/02/89/75/563028975.db2.gz ZICURJLMVIGHCT-UHFFFAOYSA-N 1 0 492.505 4.945 1 0 JJAFRO Cc1ccccc1CC[NH2+]Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499994 563029026 /nfs/dbraw/zinc/02/90/26/563029026.db2.gz BMOIPTISFBBKRJ-UHFFFAOYSA-N 1 0 492.505 4.911 1 0 JJAFRO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577982 563030891 /nfs/dbraw/zinc/03/08/91/563030891.db2.gz ADIKGGLMCJEVRY-AREMUKBSSA-N 1 0 492.627 4.522 1 0 JJAFRO O[C@@H](C[NH2+]CC1CCN(c2ncccc2C(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c21 ZINC000026736773 563034512 /nfs/dbraw/zinc/03/45/12/563034512.db2.gz KDZFJRBLVAQGAQ-IBGZPJMESA-N 1 0 498.549 4.981 1 0 JJAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O ZINC000026820790 563035667 /nfs/dbraw/zinc/03/56/67/563035667.db2.gz GQJAVNFENAKQBP-NZQKXSOJSA-N 1 0 495.428 4.678 1 0 JJAFRO CO[C@@]12CCC(=O)C[C@@]13CC[N@H+](CC1CC1)[C@@H]2Cc1cccc(OC(=O)/C=C/c2ccccc2)c13 ZINC000026961947 563038122 /nfs/dbraw/zinc/03/81/22/563038122.db2.gz UCEYZOMMMQJYCR-QFQHHULESA-N 1 0 471.597 4.722 1 0 JJAFRO C[C@H](Nc1nccc(-c2[nH]c(C3(O)CC[NH+](C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027183902 563040884 /nfs/dbraw/zinc/04/08/84/563040884.db2.gz HTAJXZRIRSJMGV-SFHVURJKSA-N 1 0 472.568 4.759 1 0 JJAFRO NC(=[NH2+])Nc1cccc(CN2c3ccccc3C(c3ccccc3)=N[C@H](Cc3ccccc3)C2=O)c1 ZINC000027525990 563045605 /nfs/dbraw/zinc/04/56/05/563045605.db2.gz OMYRQCNQLFNKJA-AREMUKBSSA-N 1 0 473.580 4.987 1 0 JJAFRO CCCN(C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554698 563046279 /nfs/dbraw/zinc/04/62/79/563046279.db2.gz IHLLICBOJJVCOZ-HXUWFJFHSA-N 1 0 459.030 4.797 1 0 JJAFRO O=C(/C=C/c1cccnc1)NCCCC[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000027653614 563048909 /nfs/dbraw/zinc/04/89/09/563048909.db2.gz ZVPYJIZZZFVPSG-FOCLMDBBSA-N 1 0 469.629 4.639 1 0 JJAFRO O=C(/C=C/C=C/c1cccnc1)NCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000027657205 563049354 /nfs/dbraw/zinc/04/93/54/563049354.db2.gz OCWNSNIHFUNJPT-CUUDWAJESA-N 1 0 466.629 4.565 1 0 JJAFRO O=C1NCN(c2ccccc2)C12CC[NH+](CCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2 ZINC000027710424 563049733 /nfs/dbraw/zinc/04/97/33/563049733.db2.gz KJWRXIZWZMUKJX-UHFFFAOYSA-N 1 0 462.544 4.531 1 0 JJAFRO C=C1[NH2+]C(=C)C(C(=O)OCC(C)C)[C@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OC ZINC000027730004 563050650 /nfs/dbraw/zinc/05/06/50/563050650.db2.gz UIWGQRASZOTANU-COUQNMRISA-N 1 0 466.534 4.921 1 0 JJAFRO COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027735542 563050866 /nfs/dbraw/zinc/05/08/66/563050866.db2.gz CZUNSFMGZFHOTR-WOJBJXKFSA-N 1 0 483.417 4.675 1 0 JJAFRO CCC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4O)C[C@@H]1N(CC1CC1)CC[C@@]532 ZINC000028012704 563054917 /nfs/dbraw/zinc/05/49/17/563054917.db2.gz SOLYWHPCUILIER-JXHHNEAKSA-N 1 0 455.602 4.580 1 0 JJAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc4ccccc4c3)cc2)c1 ZINC000028111870 563056514 /nfs/dbraw/zinc/05/65/14/563056514.db2.gz LXOTVZCRWNPJNH-UHFFFAOYSA-N 1 0 459.531 4.569 1 0 JJAFRO Cc1ccc(Cl)c(O[C@@H](CC(C)C)[C@@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028130993 563057339 /nfs/dbraw/zinc/05/73/39/563057339.db2.gz VYTBQMRFXSJOGU-ZCYQVOJMSA-N 1 0 472.029 4.783 1 0 JJAFRO O=C1c2ccccc2C(=O)N1CCCCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028229795 563058299 /nfs/dbraw/zinc/05/82/99/563058299.db2.gz UQGPJYWACBZPQQ-UHFFFAOYSA-N 1 0 471.388 4.887 1 0 JJAFRO O=c1cc(NCCC[NH2+]Cc2cc(Br)cc(Br)c2)[nH]c2sccc21 ZINC000028351212 563061048 /nfs/dbraw/zinc/06/10/48/563061048.db2.gz XEOBFEMHVCIACP-UHFFFAOYSA-N 1 0 471.218 4.706 1 0 JJAFRO COc1ccccc1CC1CC[NH+](C2CCC3(CC2)OC(=O)c2c3ccc3c2OCCO3)CC1 ZINC000028371604 563062390 /nfs/dbraw/zinc/06/23/90/563062390.db2.gz UOARBSABQQAARC-UHFFFAOYSA-N 1 0 463.574 4.729 1 0 JJAFRO CCNC(=O)c1ccc(C(c2ccc(C(N)=O)cc2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028456013 563064109 /nfs/dbraw/zinc/06/41/09/563064109.db2.gz WUPVIRQMADHFDN-WMPKNSHKSA-N 1 0 469.585 4.757 1 0 JJAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1 ZINC000028569051 563070196 /nfs/dbraw/zinc/07/01/96/563070196.db2.gz QHFGJWHNWJVSNC-UIOOFZCWSA-N 1 0 473.661 4.918 1 0 JJAFRO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@H](C)c4ccccc4)CC3)ncn2)s1 ZINC000028701996 563074538 /nfs/dbraw/zinc/07/45/38/563074538.db2.gz YAKTZLCCHRJSRU-QGZVFWFLSA-N 1 0 474.590 4.720 1 0 JJAFRO NC(=[NH2+])Nc1ccc(N2c3ccccc3C(CN3CCCCC3)=NN(Cc3ccccc3)C2=O)cc1 ZINC000028711864 563076549 /nfs/dbraw/zinc/07/65/49/563076549.db2.gz RMMOQEBINJBZCP-UHFFFAOYSA-N 1 0 481.604 4.956 1 0 JJAFRO CC[N@H+](CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766700 563078764 /nfs/dbraw/zinc/07/87/64/563078764.db2.gz ZRKQJYGAMOSHJK-JOCHJYFZSA-N 1 0 471.594 4.537 1 0 JJAFRO OCC[NH+]1CCN(CCCOc2ccc(C3O[C@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 ZINC000028816148 563079395 /nfs/dbraw/zinc/07/93/95/563079395.db2.gz YNRIPWIHEKLVNG-FQLXRVMXSA-N 1 0 488.628 4.593 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)[NH2+]CC(C)(C)C)s1 ZINC000028827390 563083070 /nfs/dbraw/zinc/08/30/70/563083070.db2.gz VUKOKFLOANDLIU-KDOFPFPSSA-N 1 0 466.598 4.584 1 0 JJAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)[NH2+]Cc2ccccc2)s1 ZINC000028827403 563083104 /nfs/dbraw/zinc/08/31/04/563083104.db2.gz ROTMTHJHXSDEQP-KKSFZXQISA-N 1 0 486.588 4.738 1 0 JJAFRO COC(C)(C)CCOc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1 ZINC000028884113 563084806 /nfs/dbraw/zinc/08/48/06/563084806.db2.gz IEDLKCWENXRGTD-UHFFFAOYSA-N 1 0 496.579 4.520 1 0 JJAFRO COc1cc(N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCC[NH+]1CCCC1 ZINC000028899195 563085933 /nfs/dbraw/zinc/08/59/33/563085933.db2.gz ITQZUNFIHYDKTA-UHFFFAOYSA-N 1 0 487.556 4.935 1 0 JJAFRO Oc1ccc2c(c1)C[C@@H]([N@@H+](CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2 ZINC000028964161 563089287 /nfs/dbraw/zinc/08/92/87/563089287.db2.gz KNYXBOOAPFHWMJ-SANMLTNESA-N 1 0 461.675 4.678 1 0 JJAFRO C[C@H](CCC[NH2+][C@@H]1CCCO1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978166 563090240 /nfs/dbraw/zinc/09/02/40/563090240.db2.gz HOWVLOSTTSZSKZ-ZHRRBRCNSA-N 1 0 487.449 4.576 1 0 JJAFRO COC(=O)N1CCO[C@@H](C[NH+]2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029041876 563091834 /nfs/dbraw/zinc/09/18/34/563091834.db2.gz PHRJTMYWTWRKDJ-QHCPKHFHSA-N 1 0 478.568 4.529 1 0 JJAFRO O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1C[NH+]1CCCC1 ZINC000029045286 563092352 /nfs/dbraw/zinc/09/23/52/563092352.db2.gz PHGQFDGZFPQJNG-YADARESESA-N 1 0 499.442 4.574 1 0 JJAFRO CC(C)[NH2+]Cc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047363 563092594 /nfs/dbraw/zinc/09/25/94/563092594.db2.gz FSUSFVCMFRSLFV-HHHXNRCGSA-N 1 0 478.543 4.688 1 0 JJAFRO C[C@@H]1C[C@@H]([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125363 563094726 /nfs/dbraw/zinc/09/47/26/563094726.db2.gz MMWTVPRHOYOBHN-XLIONFOSSA-N 1 0 483.461 4.519 1 0 JJAFRO C[C@@H]1C[C@H]([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125365 563094729 /nfs/dbraw/zinc/09/47/29/563094729.db2.gz MMWTVPRHOYOBHN-YLJYHZDGSA-N 1 0 483.461 4.519 1 0 JJAFRO C[NH+](C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O ZINC000029127466 563095742 /nfs/dbraw/zinc/09/57/42/563095742.db2.gz AISSWLUWNHBMFH-UHFFFAOYSA-N 1 0 463.921 4.561 1 0 JJAFRO CCCC[N@H+](C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 ZINC000029563628 563107162 /nfs/dbraw/zinc/10/71/62/563107162.db2.gz MCXSTXQHXWQOIL-UIOOFZCWSA-N 1 0 457.703 4.947 1 0 JJAFRO C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1 ZINC000035873345 563121051 /nfs/dbraw/zinc/12/10/51/563121051.db2.gz JCUPFAYKRRSZKS-MAARLIENSA-N 1 0 491.692 4.810 1 0 JJAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3cccc(C(F)(F)F)c3)CC1=O)C2 ZINC000036126702 563122554 /nfs/dbraw/zinc/12/25/54/563122554.db2.gz MMYOYIKJFUXCPY-SANMLTNESA-N 1 0 487.610 4.791 1 0 JJAFRO CC[C@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)[NH3+])C(=O)c1ccc(Cl)cc1 ZINC000036184706 563123686 /nfs/dbraw/zinc/12/36/86/563123686.db2.gz STFZGEHJBDMPNV-JOCHJYFZSA-N 1 0 492.023 4.529 1 0 JJAFRO COc1ccc(C[C@H]([NH3+])C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c(C)[nH]2)cc1 ZINC000036216189 563124324 /nfs/dbraw/zinc/12/43/24/563124324.db2.gz MUDAEJKPSDQRAY-UIOOFZCWSA-N 1 0 466.585 4.590 1 0 JJAFRO Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(F)cc2)nc1-c1ccccc1 ZINC000036269769 563125036 /nfs/dbraw/zinc/12/50/36/563125036.db2.gz AQWPTEYHBXESRD-DQEYMECFSA-N 1 0 454.549 4.720 1 0 JJAFRO COc1ccc(C[C@@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[C@@H]([NH3+])CC(C)C)CC2)cc1 ZINC000036285951 563125400 /nfs/dbraw/zinc/12/54/00/563125400.db2.gz WMWUSIVGWMUFCP-DVECYGJZSA-N 1 0 458.046 4.922 1 0 JJAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2c(ncn2CC=C(C)C)c(Br)c1 ZINC000036330262 563125897 /nfs/dbraw/zinc/12/58/97/563125897.db2.gz QWUKQOSMVRSUGE-UHFFFAOYSA-N 1 0 499.481 4.665 1 0 JJAFRO CCCCNc1nc(N)[nH+]c(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349184 563126507 /nfs/dbraw/zinc/12/65/07/563126507.db2.gz QMMYJTPLTCRHBJ-UHFFFAOYSA-N 1 0 453.612 4.516 1 0 JJAFRO O=C(Nc1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(C[NH+]3CCCCC3)cc1)C2=O ZINC000038149873 563132303 /nfs/dbraw/zinc/13/23/03/563132303.db2.gz JMKYNJVJUWFQSD-UHFFFAOYSA-N 1 0 474.580 4.564 1 0 JJAFRO O=C1CCc2ccc(OCCC[NH+]3CCN(c4ccccc4)CC3)cc2N1Cc1ccccc1 ZINC000039333963 563136706 /nfs/dbraw/zinc/13/67/06/563136706.db2.gz CIZJPPDMQJRHQT-UHFFFAOYSA-N 1 0 455.602 4.757 1 0 JJAFRO C[NH+](C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1 ZINC000040406022 563140132 /nfs/dbraw/zinc/14/01/32/563140132.db2.gz RCOGQCFTUDCTRT-QFIPXVFZSA-N 1 0 479.506 4.607 1 0 JJAFRO CN(C)c1ccc(-c2ccc3c(c2)[nH]nc3-c2nc3c(cccc3N3CC[NH+](C)CC3)[nH]2)cc1 ZINC000040407458 563140265 /nfs/dbraw/zinc/14/02/65/563140265.db2.gz IHCHJFVOAVNRQY-UHFFFAOYSA-N 1 0 451.578 4.591 1 0 JJAFRO COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000040565845 563145672 /nfs/dbraw/zinc/14/56/72/563145672.db2.gz HYDQDKYUFHPZTL-UHFFFAOYSA-N 1 0 471.395 4.753 1 0 JJAFRO CCN(CC)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1 ZINC000040847516 563149456 /nfs/dbraw/zinc/14/94/56/563149456.db2.gz LXSACJAINAFXRF-RTBURBONSA-N 1 0 464.536 4.616 1 0 JJAFRO CCN(C(=O)Cc1ccccc1)C1CC[NH+]([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000040848989 563149791 /nfs/dbraw/zinc/14/97/91/563149791.db2.gz NPIMTHZZVPIUQA-LXFBAYGMSA-N 1 0 475.677 4.978 1 0 JJAFRO CC[N@H+](CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc21 ZINC000040864815 563150872 /nfs/dbraw/zinc/15/08/72/563150872.db2.gz NETRLLSVGQMPMO-UHFFFAOYSA-N 1 0 486.872 4.748 1 0 JJAFRO COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2c(F)cccc2[C@@H]([NH3+])C(C)C)CC1 ZINC000040881344 563153017 /nfs/dbraw/zinc/15/30/17/563153017.db2.gz BZWODPNHESLPFA-HXOBKFHXSA-N 1 0 462.009 4.671 1 0 JJAFRO Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040897338 563154117 /nfs/dbraw/zinc/15/41/17/563154117.db2.gz FUIWHQVIWYXEAV-UHFFFAOYSA-N 1 0 472.564 4.685 1 0 JJAFRO CC[NH+](CC)CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040901512 563154823 /nfs/dbraw/zinc/15/48/23/563154823.db2.gz PBHBYYYIKRUVKK-UHFFFAOYSA-N 1 0 489.491 4.976 1 0 JJAFRO CC1=C(C(=O)N2CC[NH+](C3CCCCC3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000040936017 563157839 /nfs/dbraw/zinc/15/78/39/563157839.db2.gz JCUSUXYWDATHEO-QHCPKHFHSA-N 1 0 474.436 4.956 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCCn1ccc3cccc(F)c31)CC1CC1)CO2 ZINC000040937029 563158153 /nfs/dbraw/zinc/15/81/53/563158153.db2.gz CDFCDFGLNNVGET-LJQANCHMSA-N 1 0 453.533 4.514 1 0 in-vitro JJAFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+]C2COC2)C1 ZINC000040952979 563160144 /nfs/dbraw/zinc/16/01/44/563160144.db2.gz PZMOITHVAJIGRQ-APWZRJJASA-N 1 0 452.439 4.524 1 0 JJAFRO COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCC[NH+]4CCCC4)cc2NC3=O)ccc1O ZINC000043016809 563164620 /nfs/dbraw/zinc/16/46/20/563164620.db2.gz MYTCKGMYRDHNMQ-UHFFFAOYSA-N 1 0 486.572 4.593 1 0 JJAFRO CC[NH+](CC)CCn1c(C)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 ZINC000043062582 563165898 /nfs/dbraw/zinc/16/58/98/563165898.db2.gz JLODVLWOMWMUBA-UHFFFAOYSA-N 1 0 454.567 4.557 1 0 JJAFRO CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043073990 563166516 /nfs/dbraw/zinc/16/65/16/563166516.db2.gz VPRUUPSNGKFQJD-QHCPKHFHSA-N 1 0 477.674 4.634 1 0 JJAFRO C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(cc[nH+]c3N)c2)c2ccc1cc2 ZINC000043169720 563168011 /nfs/dbraw/zinc/16/80/11/563168011.db2.gz XQDFKGVDOCCXNS-CRICUBBOSA-N 1 0 481.556 4.952 1 0 JJAFRO Cc1[nH]nc2cnc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c(N)nc3-c3ccoc3C)cc12 ZINC000043202932 563168587 /nfs/dbraw/zinc/16/85/87/563168587.db2.gz AQJWACKPYCXBCF-SFHVURJKSA-N 1 0 493.571 4.909 1 0 JJAFRO Cn1nc(-c2cccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NC3CCCC3)nc21 ZINC000045167484 563173199 /nfs/dbraw/zinc/17/31/99/563173199.db2.gz AIYBCPFPGOKECJ-XMMPIXPASA-N 1 0 454.578 4.868 1 0 JJAFRO COc1ccccc1CCNc1nc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)cc(C)[nH+]1 ZINC000045168396 563173726 /nfs/dbraw/zinc/17/37/26/563173726.db2.gz GMOBJNFLEQFMCV-NRFANRHFSA-N 1 0 467.639 4.653 1 0 JJAFRO CCC[C@@H](C)Nc1nc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)cc(C)[nH+]1 ZINC000045188026 563174717 /nfs/dbraw/zinc/17/47/17/563174717.db2.gz ORYOIZWEGXWEJL-YKSBVNFPSA-N 1 0 461.610 4.604 1 0 JJAFRO CCc1cc(Br)c2c(c1)[C@@H]([NH2+]CCCNc1cc(=O)c3ccccc3[nH]1)CCN2 ZINC000045189839 563175302 /nfs/dbraw/zinc/17/53/02/563175302.db2.gz FZUJPLHEVPSUOP-IBGZPJMESA-N 1 0 455.400 4.802 1 0 JJAFRO CCOc1ccc(NC(=O)c2cccc(CN3CCC[N@H+](Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189924 563175450 /nfs/dbraw/zinc/17/54/50/563175450.db2.gz PMRQUNNZGSYKFK-UHFFFAOYSA-N 1 0 459.590 4.751 1 0 JJAFRO C[NH+]1CCC(N2CCN(C(=O)c3cccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)c3)CC2)CC1 ZINC000045192161 563176168 /nfs/dbraw/zinc/17/61/68/563176168.db2.gz JGQCFFOOFNBFPT-UHFFFAOYSA-N 1 0 479.628 4.749 1 0 JJAFRO CCCCC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045201336 563178060 /nfs/dbraw/zinc/17/80/60/563178060.db2.gz KWEVGQKRQVGYFY-OAQYLSRUSA-N 1 0 497.583 4.891 1 0 JJAFRO COc1cc2c(c(Cl)c1OC)CC[N@H+](Cc1ccccc1)C[C@H]2c1ccc(C(N)=O)cc1 ZINC000045201868 563178449 /nfs/dbraw/zinc/17/84/49/563178449.db2.gz JHDVCMYGSCXOEB-QFIPXVFZSA-N 1 0 450.966 4.646 1 0 JJAFRO O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@@H]2CC[N@H+](CC3CCCCC3)C2)c1 ZINC000045202149 563178596 /nfs/dbraw/zinc/17/85/96/563178596.db2.gz VLZCXWCIVHZNGQ-JOCHJYFZSA-N 1 0 476.042 4.525 1 0 JJAFRO O=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCC[NH+]1CCCC1 ZINC000045202075 563178607 /nfs/dbraw/zinc/17/86/07/563178607.db2.gz ZYKYCTOAEWOQQP-UHFFFAOYSA-N 1 0 492.447 4.868 1 0 JJAFRO O=S(=O)(Nc1ccc(CCN2CCC([NH+]3CCCCC3)CC2)cc1)c1ccc(Cl)cc1 ZINC000045202925 563179140 /nfs/dbraw/zinc/17/91/40/563179140.db2.gz DHLOFDUODKZGHY-UHFFFAOYSA-N 1 0 462.059 4.634 1 0 JJAFRO CCCCc1ccc(C(=O)NC2CC[NH+](C[C@H](O)c3ccnc4ccc(OC)cc43)CC2)cc1 ZINC000045227937 563180315 /nfs/dbraw/zinc/18/03/15/563180315.db2.gz VASBUBDUEOOKAV-MHZLTWQESA-N 1 0 461.606 4.514 1 0 JJAFRO Cc1cccc2c3c([nH]c21)C1(CC[NH+](Cc2ccccc2)CC1)N[C@H](C(=O)NCc1ccccc1)C3 ZINC000045228808 563180570 /nfs/dbraw/zinc/18/05/70/563180570.db2.gz XFWFTGSSOSUICL-MHZLTWQESA-N 1 0 478.640 4.798 1 0 JJAFRO C[C@@H](C[NH+]1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045229231 563180658 /nfs/dbraw/zinc/18/06/58/563180658.db2.gz SNCYMROYHMKNFS-IBGZPJMESA-N 1 0 471.580 4.858 1 0 JJAFRO O=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(C[NH2+]C2CCN(Cc3ccccc3)CC2)cc1 ZINC000045229663 563180933 /nfs/dbraw/zinc/18/09/33/563180933.db2.gz OXBBJYMFYQTNQV-UHFFFAOYSA-N 1 0 492.019 4.753 1 0 JJAFRO CCCCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 ZINC000045230403 563181146 /nfs/dbraw/zinc/18/11/46/563181146.db2.gz OCFKMJPRNQJUMM-FQEVSTJZSA-N 1 0 483.556 4.501 1 0 JJAFRO CC1(C)CN2C(=[NH2+])N[C@](c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1 ZINC000045254024 563182355 /nfs/dbraw/zinc/18/23/55/563182355.db2.gz TVENQKPJIUJCEH-XMMPIXPASA-N 1 0 483.469 4.851 1 0 JJAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCC1 ZINC000045284952 563183779 /nfs/dbraw/zinc/18/37/79/563183779.db2.gz LWWLSQSVRJIOFD-LOSJGSFVSA-N 1 0 458.593 4.730 1 0 JJAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@H](c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000045300307 563185457 /nfs/dbraw/zinc/18/54/57/563185457.db2.gz VVWLAKBBKZTSCG-DWACAAAGSA-N 1 0 475.552 4.658 1 0 JJAFRO COCC(=O)NCc1ccc(OC2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000045300141 563185474 /nfs/dbraw/zinc/18/54/74/563185474.db2.gz KIVFTVHSDRPHHT-UHFFFAOYSA-N 1 0 458.602 4.625 1 0 JJAFRO c1nn(C2CC[NH+](Cc3ccccc3)CC2)c2nc(-c3cc4ccccc4[nH]3)nc(N3CCOCC3)c12 ZINC000045334617 563189531 /nfs/dbraw/zinc/18/95/31/563189531.db2.gz LDTQDFBNNNCIHE-UHFFFAOYSA-N 1 0 493.615 4.648 1 0 JJAFRO Cc1[nH]nc2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c(C)nc3-c3ccoc3)nc12 ZINC000045352972 563192029 /nfs/dbraw/zinc/19/20/29/563192029.db2.gz XKNDLPMAXNMALL-IBGZPJMESA-N 1 0 479.544 4.722 1 0 JJAFRO CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCC[NH+](C)C)cc2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000045392099 563195186 /nfs/dbraw/zinc/19/51/86/563195186.db2.gz BBBPFAWGCISJTD-UHFFFAOYSA-N 1 0 489.616 4.834 1 0 JJAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@H]([NH+]3CCCC3)[C@@H]1CN2Cc1ccccc1 ZINC000049088136 563201625 /nfs/dbraw/zinc/20/16/25/563201625.db2.gz PTOAIOGDLYUSHV-ZODMCCGTSA-N 1 0 472.460 4.876 1 0 JJAFRO Nc1cc(Oc2ccc(Nc3ncncc3C(=O)Nc3ccc(F)cc3F)cc2F)cc[nH+]1 ZINC000049088211 563201658 /nfs/dbraw/zinc/20/16/58/563201658.db2.gz IBZVGXIEIDAUIV-UHFFFAOYSA-N 1 0 452.396 4.659 1 0 JJAFRO C[N@@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn32)cc1 ZINC000049089285 563201915 /nfs/dbraw/zinc/20/19/15/563201915.db2.gz YLZMRFLWQLYPJH-GOTSBHOMSA-N 1 0 492.558 4.863 1 0 JJAFRO C/C=C/CN1C(=O)[C@@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000053243504 563205365 /nfs/dbraw/zinc/20/53/65/563205365.db2.gz DIVGXRWMIVBBIU-LZKGHRGQSA-N 1 0 475.633 4.763 1 0 JJAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@@H]3CCCC3=O)c2)CCCCC1 ZINC000058538475 563207049 /nfs/dbraw/zinc/20/70/49/563207049.db2.gz BYVHUPDBTJVHPS-UNCTUWKVSA-N 1 0 498.614 4.659 1 0 JJAFRO O=C(NC[C@@H]1CCC[NH2+]1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058592015 563208222 /nfs/dbraw/zinc/20/82/22/563208222.db2.gz LRTVAHMMILMPNA-IBGZPJMESA-N 1 0 495.414 4.797 1 0 JJAFRO COc1ccccc1[C@@H](NC(=O)C1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccn1 ZINC000061895567 563209704 /nfs/dbraw/zinc/20/97/04/563209704.db2.gz YAQMLBJJKDORJD-AREMUKBSSA-N 1 0 480.008 4.740 3 0 JJAFRO Cc1ccc(NCc2nnc(SCC[NH+]3CCCCC3)n2C[C@@H]2CCCO2)cc1Cl ZINC000006552160 525290374 /nfs/dbraw/zinc/29/03/74/525290374.db2.gz VSZKNDSIXWTSPI-IBGZPJMESA-N 1 0 450.052 4.609 3 0 JJAFRO CC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCC[NH+]1CCCC1 ZINC000001655228 562922699 /nfs/dbraw/zinc/92/26/99/562922699.db2.gz VFNYLORIPQNJFK-UHFFFAOYSA-N 1 0 451.617 4.748 1 0 JJAFRO CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)[NH3+] ZINC000001902563 562924091 /nfs/dbraw/zinc/92/40/91/562924091.db2.gz NKTMLMJWHNDQDF-VISBSAOHSA-N 1 0 477.674 4.656 1 0 JJAFRO Cc1c(C(=O)c2nc3ccccc3n2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 ZINC000003588064 562927257 /nfs/dbraw/zinc/92/72/57/562927257.db2.gz AGYRRMIVRBZOOM-UHFFFAOYSA-N 1 0 454.530 4.813 1 0 JJAFRO CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCC[NH+]4CCOCC4)ccc3N(C)[C@@H]12 ZINC000003799107 562928373 /nfs/dbraw/zinc/92/83/73/562928373.db2.gz VUNAAQIKHSGPRS-IAPPQJPRSA-N 1 0 486.701 4.597 1 0 JJAFRO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCC[NH+]1CCCC1 ZINC000005582797 562934424 /nfs/dbraw/zinc/93/44/24/562934424.db2.gz DXARGSBGLDYEJZ-UHFFFAOYSA-N 1 0 481.643 4.722 3 0 JJAFRO Cc1ccccc1N1CC[NH+](CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000008399017 562939081 /nfs/dbraw/zinc/93/90/81/562939081.db2.gz XCOQIERGCJRJSS-UHFFFAOYSA-N 1 0 479.624 4.768 3 0 aggregator JJAFRO O=C(c1cnsn1)N1CCC[C@@H](COc2cccc(C[NH+]3CCC(Cc4ccccc4)CC3)c2)C1 ZINC000012210508 562959339 /nfs/dbraw/zinc/95/93/39/562959339.db2.gz OKKBGFNCHRNNHX-RUZDIDTESA-N 1 0 490.673 4.924 1 0 JJAFRO CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000012170548 562959376 /nfs/dbraw/zinc/95/93/76/562959376.db2.gz DJEZLMWPADVNJX-QHCPKHFHSA-N 1 0 486.612 4.711 1 0 JJAFRO COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC[NH+](C)C)C(=O)[C@@H]2C)cc1OC ZINC000013450739 562964673 /nfs/dbraw/zinc/96/46/73/562964673.db2.gz FTETWFLTESHTEB-NVXWUHKLSA-N 1 0 450.501 4.593 1 0 JJAFRO O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1 ZINC000013452461 562964838 /nfs/dbraw/zinc/96/48/38/562964838.db2.gz YJMZMRGHNASRLZ-UHFFFAOYSA-N 1 0 485.401 4.737 1 0 JJAFRO COc1cccc(-c2cc(=O)c3cc(OCCCCCC[NH+]4CCC(O)CC4)ccc3o2)c1 ZINC000013454427 562964926 /nfs/dbraw/zinc/96/49/26/562964926.db2.gz GNEPIPMEKRICGH-UHFFFAOYSA-N 1 0 451.563 4.865 1 0 JJAFRO CC[NH+](CC)CCN1c2ccc(Br)cc2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471136 562965440 /nfs/dbraw/zinc/96/54/40/562965440.db2.gz ZODQVQVYUKGKLA-DEOSSOPVSA-N 1 0 453.380 4.527 1 0 JJAFRO CC[NH+](CC)CCN1C(=O)[C@](O)(c2ccc3ccccc3c2)c2cccc(Br)c21 ZINC000013471146 562965460 /nfs/dbraw/zinc/96/54/60/562965460.db2.gz VAQXBWKZPWFGHX-DEOSSOPVSA-N 1 0 453.380 4.527 1 0 JJAFRO CCOC(=O)CNC(=O)c1ccc(C)c(-c2ccc3c(C)cc(Oc4ccc(C(N)=[NH2+])cc4)nc3c2)c1 ZINC000013535223 562972689 /nfs/dbraw/zinc/97/26/89/562972689.db2.gz YQUCYDWNYGQJCS-UHFFFAOYSA-N 1 0 496.567 4.888 1 0 JJAFRO C[NH2+][C@H](CC(C)C)C(=O)NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013585489 562976353 /nfs/dbraw/zinc/97/63/53/562976353.db2.gz RPNOSIHPBAAKBQ-AREMUKBSSA-N 1 0 485.619 4.618 1 0 JJAFRO CC(=O)NCC[NH2+]Cc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1 ZINC000013588179 562977503 /nfs/dbraw/zinc/97/75/03/562977503.db2.gz PDLBTPKSQYCOOT-UHFFFAOYSA-N 1 0 456.575 4.809 1 0 JJAFRO C[N@@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013607584 562978912 /nfs/dbraw/zinc/97/89/12/562978912.db2.gz XHCMMJPZXZJLCC-MRXNPFEDSA-N 1 0 453.486 4.504 1 0 JJAFRO Cc1c(-c2ccccc2Cl)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000013609632 562979110 /nfs/dbraw/zinc/97/91/10/562979110.db2.gz WSRSSHAEJAAIGD-QHCPKHFHSA-N 1 0 481.930 4.665 1 0 JJAFRO O=C(NCC1CCN(c2cc[nH+]cc2)CC1)c1ccc(F)c(OCCc2ccc(F)cc2)c1 ZINC000013643362 562980518 /nfs/dbraw/zinc/98/05/18/562980518.db2.gz PQLDYDZUMUCCQC-UHFFFAOYSA-N 1 0 451.517 4.628 1 0 JJAFRO COc1cc(OC)c([C@H](CC[N@@H+]2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013661033 562982159 /nfs/dbraw/zinc/98/21/59/562982159.db2.gz VIPRTRNGEWTKTJ-IEBWSBKVSA-N 1 0 465.546 4.793 3 0 JJAFRO COc1cc([C@H](CC[NH+]2CCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc32)cc(OC)c1OC ZINC000013661275 562982238 /nfs/dbraw/zinc/98/22/38/562982238.db2.gz MYPRSTFAEQYVRH-IBGZPJMESA-N 1 0 497.588 4.762 3 0 JJAFRO CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[N@@H+](CC(C)C)CCC2=O)cc1 ZINC000013661728 562982390 /nfs/dbraw/zinc/98/23/90/562982390.db2.gz NWXICEPWODUDLY-DEOSSOPVSA-N 1 0 453.652 4.539 3 0 JJAFRO COc1ccc([C@@H](CC[NH+]2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 ZINC000013661655 562982412 /nfs/dbraw/zinc/98/24/12/562982412.db2.gz TWAJBMAJPYTONW-RUZDIDTESA-N 1 0 462.590 4.762 3 0 JJAFRO [NH3+]CCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F ZINC000013740067 562986615 /nfs/dbraw/zinc/98/66/15/562986615.db2.gz MKWDKVONNBXTHL-UHFFFAOYSA-N 1 0 477.434 4.502 1 0 JJAFRO CC[NH+](CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C)c3)cs2)c1C(F)(F)F ZINC000013740058 562986660 /nfs/dbraw/zinc/98/66/60/562986660.db2.gz YOHYHCZRQZTQIO-UHFFFAOYSA-N 1 0 465.545 4.785 1 0 JJAFRO C[NH+](C)CCCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000013741295 562987058 /nfs/dbraw/zinc/98/70/58/562987058.db2.gz WWJUGOBLSKHMSA-UHFFFAOYSA-N 1 0 466.965 4.919 1 0 JJAFRO COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C[NH2+]Cc2cnc[nH]2)cc1-c1cccc2ccccc21 ZINC000013796761 562993352 /nfs/dbraw/zinc/99/33/52/562993352.db2.gz CFTBNOYEIPZKMB-MHZLTWQESA-N 1 0 484.600 4.837 1 0 JJAFRO COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc43)CC2)cc1OCC[NH+](C)C ZINC000013806257 562995264 /nfs/dbraw/zinc/99/52/64/562995264.db2.gz GHQNRRDUAUSWGE-UHFFFAOYSA-N 1 0 454.546 4.668 1 0 JJAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21 ZINC000013807882 562995480 /nfs/dbraw/zinc/99/54/80/562995480.db2.gz ZIVFAPRHMPCVDA-WMLDXEAASA-N 1 0 482.005 4.641 1 0 JJAFRO [NH3+]CCCCCCCCCCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)Cc1ccccc1 ZINC000013835263 563001309 /nfs/dbraw/zinc/00/13/09/563001309.db2.gz USBYHOPUMAFNHI-MHZLTWQESA-N 1 0 481.681 4.638 1 0 JJAFRO CCNC(=O)Nc1nc2nc(NCC[NH+](CC)CC)ncc2cc1-c1c(Cl)cccc1Cl ZINC000013862910 563003176 /nfs/dbraw/zinc/00/31/76/563003176.db2.gz OARIOETVQLMGFJ-UHFFFAOYSA-N 1 0 476.412 4.894 1 0 JJAFRO O=C(COc1ccc(F)c(F)c1)N[C@@H]1CC[N@H+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 ZINC000013983804 563005377 /nfs/dbraw/zinc/00/53/77/563005377.db2.gz VZMILDAGQMGANU-GOSISDBHSA-N 1 0 479.449 4.544 1 0 JJAFRO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000014959770 563008273 /nfs/dbraw/zinc/00/82/73/563008273.db2.gz KFEMNDSSCUFFIG-UHFFFAOYSA-N 1 0 477.996 4.996 1 0 JJAFRO CCC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 ZINC000014969889 563009577 /nfs/dbraw/zinc/00/95/77/563009577.db2.gz HUUODIVJSGBBHL-LIQNAGFCSA-N 1 0 470.698 4.879 1 0 JJAFRO COc1cccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)c1 ZINC000022926874 563017790 /nfs/dbraw/zinc/01/77/90/563017790.db2.gz XMAPNFVXGZVZLY-FQEVSTJZSA-N 1 0 462.434 4.896 1 0 JJAFRO O[C@@H]1CCCCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927584 563017845 /nfs/dbraw/zinc/01/78/45/563017845.db2.gz GSPGDBDJPGSDCB-JYFHCDHNSA-N 1 0 458.593 4.630 1 0 JJAFRO O[C@H](COc1cccc2ccccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022934345 563018776 /nfs/dbraw/zinc/01/87/76/563018776.db2.gz HCAARZRRSRHWTD-MHZLTWQESA-N 1 0 452.598 4.987 1 0 JJAFRO Cc1c2c(c(C)c(O)c1C)[C@@H](C[N@H+](C)CCOc1ccc(C=C3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964865 563020611 /nfs/dbraw/zinc/02/06/11/563020611.db2.gz UQTBFJKRXXWVLC-TUNPGAEXSA-N 1 0 496.629 4.907 1 0 JJAFRO O[C@H](COc1ccccc1)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156550 563022650 /nfs/dbraw/zinc/02/26/50/563022650.db2.gz QANOARAUKJDLGL-AZGAKELHSA-N 1 0 470.535 4.852 1 0 JJAFRO COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CC[N@H+](Cc3ccccc3)C2)co1 ZINC000026172248 563023433 /nfs/dbraw/zinc/02/34/33/563023433.db2.gz HKAWCIGAEVMZGN-SFHVURJKSA-N 1 0 456.384 4.724 1 0 JJAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+][C@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000026283797 563025526 /nfs/dbraw/zinc/02/55/26/563025526.db2.gz WNEIZOXOSDHMKM-VGSWGCGISA-N 1 0 495.542 4.581 1 0 JJAFRO CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@H](c2ccccc2)[N@H+](C)[C@@H]1c1ccccc1 ZINC000026379681 563026618 /nfs/dbraw/zinc/02/66/18/563026618.db2.gz HFJMMMQACHPLEQ-PLQXJYEYSA-N 1 0 465.594 4.980 1 0 JJAFRO NC(=[NH2+])c1ccc(NC(=O)CC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026380989 563026753 /nfs/dbraw/zinc/02/67/53/563026753.db2.gz KBGIRKZCBHNGJB-UHFFFAOYSA-N 1 0 497.643 4.943 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CC[NH+]1CCN(c2ccccn2)CC1)O3 ZINC000026399687 563027556 /nfs/dbraw/zinc/02/75/56/563027556.db2.gz HTPMPIMLAYJXTE-HSZRJFAPSA-N 1 0 454.574 4.691 1 0 JJAFRO CC[NH+](CC)Cc1ccc(/C=C/c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 ZINC000026471852 563027924 /nfs/dbraw/zinc/02/79/24/563027924.db2.gz UABYWVBODUFLHL-ZAFHEYGESA-N 1 0 455.602 4.525 1 0 JJAFRO Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CC[NH+]1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026474808 563028101 /nfs/dbraw/zinc/02/81/01/563028101.db2.gz XGXWMCQDPKEMSG-DEOSSOPVSA-N 1 0 468.601 4.999 1 0 JJAFRO CC(C)c1nnc2c3ccccc3c(OCc3cccc(C[NH2+]CCc4ccccc4)n3)nn21 ZINC000026496996 563028819 /nfs/dbraw/zinc/02/88/19/563028819.db2.gz IBCHAAUQMHFYJN-UHFFFAOYSA-N 1 0 452.562 4.707 1 0 JJAFRO Fc1ccc(CC[NH2+]Cc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)cc1 ZINC000026499475 563028945 /nfs/dbraw/zinc/02/89/45/563028945.db2.gz GFFBTOWMJLNYMI-UHFFFAOYSA-N 1 0 496.468 4.742 1 0 JJAFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N(C)C)ncc2C1 ZINC000026647207 563031857 /nfs/dbraw/zinc/03/18/57/563031857.db2.gz YUOYSSGZLHUBKV-HHHXNRCGSA-N 1 0 485.676 4.989 1 0 JJAFRO Oc1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000026655621 563032380 /nfs/dbraw/zinc/03/23/80/563032380.db2.gz GPCYFQNZUYGLEL-GDLZYMKVSA-N 1 0 472.585 4.743 1 0 JJAFRO [NH3+]CCCCCN1c2ccccc2CN(C(=O)c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000026658094 563032573 /nfs/dbraw/zinc/03/25/73/563032573.db2.gz MYNLGMHVEFJZHC-MUUNZHRXSA-N 1 0 480.612 4.897 1 0 JJAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O ZINC000026820798 563035593 /nfs/dbraw/zinc/03/55/93/563035593.db2.gz GQJAVNFENAKQBP-NFBKMPQASA-N 1 0 495.428 4.678 1 0 JJAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824576 563035800 /nfs/dbraw/zinc/03/58/00/563035800.db2.gz LWCOXYXAWDASLT-ZJSXRUAMSA-N 1 0 482.627 4.585 1 0 JJAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824571 563035813 /nfs/dbraw/zinc/03/58/13/563035813.db2.gz LWCOXYXAWDASLT-QPPBQGQZSA-N 1 0 482.627 4.585 1 0 JJAFRO CC[NH+](CC)CCOc1ccc([C@@H]2CC(=O)c3c(=O)c4cc(Cl)ccc4n(O)c3C2)cc1 ZINC000027083240 563039090 /nfs/dbraw/zinc/03/90/90/563039090.db2.gz ARCMEJCTQXMROV-KRWDZBQOSA-N 1 0 454.954 4.526 1 0 JJAFRO CC[NH+](CC)CCCCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 ZINC000027318176 563042719 /nfs/dbraw/zinc/04/27/19/563042719.db2.gz PQRBGOXCBPCLMP-UHFFFAOYSA-N 1 0 472.420 4.814 1 0 JJAFRO Cc1ccc([C@H](c2ccccc2)N2CC[NH+](CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 ZINC000027655112 563049008 /nfs/dbraw/zinc/04/90/08/563049008.db2.gz NYJQDRAQWHOURO-NXVZURFXSA-N 1 0 468.645 4.707 1 0 JJAFRO Cc1c(Br)cccc1N1CC[NH+](CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 ZINC000027722030 563050224 /nfs/dbraw/zinc/05/02/24/563050224.db2.gz CIZLWXDVVMPHBJ-UHFFFAOYSA-N 1 0 470.411 4.580 1 0 JJAFRO COc1ccc(C(=S)NN2CC=C(c3ccc4[nH]cc(CC[NH+]5CCCC5)c4c3)CC2)cc1 ZINC000027762986 563051488 /nfs/dbraw/zinc/05/14/88/563051488.db2.gz BOLDNDBTKLPEPH-UHFFFAOYSA-N 1 0 460.647 4.784 1 0 JJAFRO CCC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OC)C[C@@H]1N(CC1CC1)CC[C@@]532 ZINC000028012584 563054936 /nfs/dbraw/zinc/05/49/36/563054936.db2.gz BSBAARDUXYFUGY-DQNAVNAOSA-N 1 0 469.629 4.883 1 0 JJAFRO O=S1(=O)c2cccc3cccc(c23)N1CC[NH+]1CCC(Cc2cc3cc(F)ccc3[nH]2)CC1 ZINC000028223845 563058005 /nfs/dbraw/zinc/05/80/05/563058005.db2.gz XQGFTQNMDVGUBZ-UHFFFAOYSA-N 1 0 463.578 4.924 1 0 JJAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc21 ZINC000028245598 563058850 /nfs/dbraw/zinc/05/88/50/563058850.db2.gz KKTSSEGXCGRMLE-ZRAZOOHCSA-N 1 0 465.597 4.917 1 0 JJAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccn3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028244836 563058866 /nfs/dbraw/zinc/05/88/66/563058866.db2.gz PSCKKNDEBHYXLM-ACCUITESSA-N 1 0 480.612 4.702 1 0 JJAFRO O=S1(=O)NCc2ccccc2N1C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028390993 563063612 /nfs/dbraw/zinc/06/36/12/563063612.db2.gz NDZSAXNYUWXFLL-UHFFFAOYSA-N 1 0 461.631 4.528 1 0 JJAFRO COc1ccc(NC(=O)NC[C@H](c2ccccc2OC)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000028523989 563067068 /nfs/dbraw/zinc/06/70/68/563067068.db2.gz BHODTMHSZWBBFD-RUZDIDTESA-N 1 0 466.626 4.517 1 0 JJAFRO COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000028528062 563068192 /nfs/dbraw/zinc/06/81/92/563068192.db2.gz PGASCZDSKXBCMJ-UHFFFAOYSA-N 1 0 482.584 4.856 1 0 JJAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Br)cc3)CC1=O)C2 ZINC000028649143 563073617 /nfs/dbraw/zinc/07/36/17/563073617.db2.gz NFLOVEYBQVIYCQ-SANMLTNESA-N 1 0 498.509 4.535 1 0 JJAFRO Cc1ccc(CC(=O)N(CC[NH+](C)C)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 ZINC000028707774 563075724 /nfs/dbraw/zinc/07/57/24/563075724.db2.gz SIEAESHMFDSCNE-OAQYLSRUSA-N 1 0 486.591 4.527 1 0 JJAFRO CCOc1ccc2c(c1)CC[C@@H]([N@H+](CC)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766553 563078644 /nfs/dbraw/zinc/07/86/44/563078644.db2.gz INGUVLLWJBVNKB-HSZRJFAPSA-N 1 0 455.595 4.919 1 0 JJAFRO COc1ccc(N2Cc3c(c(Cl)cc(F)c3F)C2=O)cc1OCC[NH+]1CCC(C)CC1 ZINC000028819781 563080557 /nfs/dbraw/zinc/08/05/57/563080557.db2.gz MNDDCKGNBGTVKC-UHFFFAOYSA-N 1 0 450.913 4.898 1 0 JJAFRO Cc1ccc2c(cc(Cl)cc2OCC[NH+]2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887205 563085014 /nfs/dbraw/zinc/08/50/14/563085014.db2.gz SKNMBSOAQOXCLB-UHFFFAOYSA-N 1 0 465.981 4.861 1 0 JJAFRO COc1cc(N2CC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCC[NH+]1CCCC1 ZINC000028899173 563085967 /nfs/dbraw/zinc/08/59/67/563085967.db2.gz KATMSXHFPANAOH-UHFFFAOYSA-N 1 0 471.557 4.810 1 0 JJAFRO C[C@@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952112 563087386 /nfs/dbraw/zinc/08/73/86/563087386.db2.gz PYYPZMAUJKZZBD-KCWXNJEJSA-N 1 0 486.612 4.556 1 0 JJAFRO CC[C@@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CC[N@@H+]1C ZINC000028953888 563088120 /nfs/dbraw/zinc/08/81/20/563088120.db2.gz SIDVBQDFMHLOEZ-NLFFAJNJSA-N 1 0 475.637 4.723 1 0 JJAFRO C[NH2+]CCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C ZINC000029038337 563090714 /nfs/dbraw/zinc/09/07/14/563090714.db2.gz KOCGMVOWSRIEAZ-UHFFFAOYSA-N 1 0 492.468 4.795 1 0 JJAFRO O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000029045307 563092349 /nfs/dbraw/zinc/09/23/49/563092349.db2.gz HJLMCUFGFTVRQK-NWFTYUCRSA-N 1 0 493.598 4.938 1 0 JJAFRO Nc1ccccc1NC(=O)c1ccc(C2CC[NH+](CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000029048201 563092625 /nfs/dbraw/zinc/09/26/25/563092625.db2.gz BMMXYTGQGZIMDY-UHFFFAOYSA-N 1 0 460.553 4.868 1 0 JJAFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2 ZINC000029063211 563094090 /nfs/dbraw/zinc/09/40/90/563094090.db2.gz OWDKQYZKJSCJLQ-UHFFFAOYSA-N 1 0 468.557 4.500 1 0 JJAFRO CC1([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000029125416 563094722 /nfs/dbraw/zinc/09/47/22/563094722.db2.gz WRSQDCNPGOEXAQ-UHFFFAOYSA-N 1 0 483.461 4.520 1 0 JJAFRO O=S(=O)(c1ccccc1Cl)N1CCC([N@@H+]2CCC[C@](O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125974 563094983 /nfs/dbraw/zinc/09/49/83/563094983.db2.gz LSJKGCBBXDLQIF-HSZRJFAPSA-N 1 0 483.461 4.520 1 0 JJAFRO CC[C@@H](C[NH+]1CCN(c2ccccc2OC)CC1)Nc1nc(C(F)(F)F)nc2ccccc21 ZINC000029127124 563095450 /nfs/dbraw/zinc/09/54/50/563095450.db2.gz HQSTUFQPVLSVBX-KRWDZBQOSA-N 1 0 459.516 4.670 1 0 JJAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3ccc4nc(C(C)(F)F)oc4c3CC2)n1C ZINC000029127485 563095786 /nfs/dbraw/zinc/09/57/86/563095786.db2.gz YBTBFDQBPQHZEV-UHFFFAOYSA-N 1 0 488.564 4.614 1 0 JJAFRO 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 563097756 /nfs/dbraw/zinc/09/77/56/563097756.db2.gz PAGRLELOHWXHCM-RPFZEFQRSA-N 1 0 463.622 4.936 1 0 JJAFRO Cc1ccc(C[N@@H+](C)[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000029135756 563098125 /nfs/dbraw/zinc/09/81/25/563098125.db2.gz TVEKYYHXQZFAMC-GOTSBHOMSA-N 1 0 475.555 4.611 1 0 JJAFRO CC(=O)c1cc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 ZINC000029399195 563102440 /nfs/dbraw/zinc/10/24/40/563102440.db2.gz PSTIGTLOMGJZKB-NRFANRHFSA-N 1 0 453.558 4.697 1 0 JJAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5cc6ccccc6cc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000029412079 563103271 /nfs/dbraw/zinc/10/32/71/563103271.db2.gz PCEYYSAPCNDDRK-QVDUQQMDSA-N 1 0 464.565 4.726 1 0 JJAFRO CC(C)NC(=O)c1ccc(CC2CC[NH+](C3CCN(C(=O)c4c[nH]c5ccccc45)CC3)CC2)cc1 ZINC000029479590 563105172 /nfs/dbraw/zinc/10/51/72/563105172.db2.gz FWKUSJYXDHNAQJ-UHFFFAOYSA-N 1 0 486.660 4.865 1 0 JJAFRO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4C[N@@H+](C)CC[C@H]43)cc2)cc1 ZINC000033880700 563111132 /nfs/dbraw/zinc/11/11/32/563111132.db2.gz HUHRVJNGMGWGMI-IXCJQBJRSA-N 1 0 483.612 4.793 3 0 JJAFRO Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4C[N@@H+](C)CC[C@@H]43)cc2)cc1 ZINC000033880699 563111151 /nfs/dbraw/zinc/11/11/51/563111151.db2.gz HUHRVJNGMGWGMI-IAPPQJPRSA-N 1 0 483.612 4.793 3 0 JJAFRO COc1ccc([C@H](C[NH+](C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)cc1 ZINC000034187050 563112403 /nfs/dbraw/zinc/11/24/03/563112403.db2.gz VVFNYRAVIZHBRR-QHCPKHFHSA-N 1 0 471.992 4.974 1 0 JJAFRO COc1cccc([C@H](C[NH+](C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c1 ZINC000034187052 563112415 /nfs/dbraw/zinc/11/24/15/563112415.db2.gz GEYSNGNESPTGLK-QHCPKHFHSA-N 1 0 471.992 4.974 1 0 JJAFRO COc1cc(O)c([C@H](CC[N@@H+]2CCC[C@H](C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000034961386 563117787 /nfs/dbraw/zinc/11/77/87/563117787.db2.gz IAHVIMBCBUXBEG-FXAWDEMLSA-N 1 0 459.583 4.689 3 0 JJAFRO CC[NH+](CC)CCC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000035139367 563119317 /nfs/dbraw/zinc/11/93/17/563119317.db2.gz UDIRPMSNGFZSMH-SFHVURJKSA-N 1 0 487.069 4.758 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000036126764 563122543 /nfs/dbraw/zinc/12/25/43/563122543.db2.gz FWSGJSPLQMXYQA-UHFFFAOYSA-N 1 0 456.333 4.780 1 0 JJAFRO CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccccc2O)CC1 ZINC000036285531 563125306 /nfs/dbraw/zinc/12/53/06/563125306.db2.gz FQUGTDHPEJMNAN-NRFANRHFSA-N 1 0 463.544 4.738 1 0 JJAFRO COc1ccc(C[C@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[C@@H]([NH3+])CC(C)C)CC2)cc1 ZINC000036285946 563125368 /nfs/dbraw/zinc/12/53/68/563125368.db2.gz WMWUSIVGWMUFCP-CYFREDJKSA-N 1 0 458.046 4.922 1 0 JJAFRO Brc1cccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@H]4C3)o2)c1 ZINC000036338414 563126376 /nfs/dbraw/zinc/12/63/76/563126376.db2.gz GMILNIQUGIQVFJ-QUCCMNQESA-N 1 0 476.378 4.758 1 0 JJAFRO COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@@H]([NH+](C)C)C4)nc2)c3=O)c(OC)c1 ZINC000036351543 563126962 /nfs/dbraw/zinc/12/69/62/563126962.db2.gz GKPJZNHYWYKZSB-HXUWFJFHSA-N 1 0 471.557 4.680 1 0 JJAFRO COc1ccc(Oc2ccc3c(c2)occ(-c2ccc(N4CC[C@H]([NH+](C)C)C4)nc2)c3=O)cc1 ZINC000036351595 563127002 /nfs/dbraw/zinc/12/70/02/563127002.db2.gz HXUVVLCFTMGZJM-IBGZPJMESA-N 1 0 457.530 4.796 1 0 JJAFRO CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1 ZINC000036475535 563130453 /nfs/dbraw/zinc/13/04/53/563130453.db2.gz FDVIZOQPGHRQNB-UHFFFAOYSA-N 1 0 451.567 4.861 1 0 in-vitro JJAFRO CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC[NH3+])c(I)c1 ZINC000039649524 563136840 /nfs/dbraw/zinc/13/68/40/563136840.db2.gz SEMIZPFLBUWJCA-UHFFFAOYSA-N 1 0 463.315 4.949 1 0 JJAFRO CCn1c2ccccc2c2cc(C[NH+]3CCC4(CC3)c3ccccc3[C@H](NC(C)=O)[C@H]4O)ccc21 ZINC000038802414 563135445 /nfs/dbraw/zinc/13/54/45/563135445.db2.gz WLKCGASCIGZQCK-URLMMPGGSA-N 1 0 467.613 4.900 1 0 JJAFRO COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1[NH+](C)C ZINC000040392621 563138013 /nfs/dbraw/zinc/13/80/13/563138013.db2.gz CUZDBNKFSQWNKG-NZQKXSOJSA-N 1 0 481.420 4.717 1 0 JJAFRO COC(=O)[C@](CCC[N@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C ZINC000040394446 563138797 /nfs/dbraw/zinc/13/87/97/563138797.db2.gz SGHMOVIPJAPWBW-MHZLTWQESA-N 1 0 451.611 4.983 1 0 JJAFRO O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000040408148 563140387 /nfs/dbraw/zinc/14/03/87/563140387.db2.gz SWMOFOMRSJTCSM-UHFFFAOYSA-N 1 0 450.652 4.762 1 0 JJAFRO COc1ccccc1[C@H](C[NH+](C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000040504530 563144797 /nfs/dbraw/zinc/14/47/97/563144797.db2.gz ZCWWIZSJJLGMGW-QFIPXVFZSA-N 1 0 471.992 4.974 1 0 JJAFRO COc1cc(-n2cnc3cc(Oc4ccccc4)ccc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040568172 563146201 /nfs/dbraw/zinc/14/62/01/563146201.db2.gz IMKKALIISKDDTK-UHFFFAOYSA-N 1 0 457.530 4.661 1 0 JJAFRO COc1cc(-n2cnc3nc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040568563 563146255 /nfs/dbraw/zinc/14/62/55/563146255.db2.gz VVBMGZYZYBRLCY-UHFFFAOYSA-N 1 0 482.993 4.646 1 0 JJAFRO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](CC2CCC2)CC[C@]314 ZINC000040632219 563147138 /nfs/dbraw/zinc/14/71/38/563147138.db2.gz HFPMSLYRJZWXDH-YZZONZIWSA-N 1 0 457.614 4.859 1 0 JJAFRO COc1cccc(C2=NCc3nnc([C@H](C[NH+](C)C)c4ccccc4)n3-c3ccc(Cl)cc32)c1 ZINC000040639626 563147199 /nfs/dbraw/zinc/14/71/99/563147199.db2.gz UYQLOBWLZJZBNP-HSZRJFAPSA-N 1 0 471.992 4.974 1 0 JJAFRO C[NH+](C)CCCOc1cc(F)c(-c2c(Cl)nc(-n3ccnc3)nc2NCC(F)(F)F)c(F)c1 ZINC000040880865 563152934 /nfs/dbraw/zinc/15/29/34/563152934.db2.gz QIHITHOIUNZULD-UHFFFAOYSA-N 1 0 490.864 4.566 1 0 JJAFRO C[N@@H+](CCC(=O)N1CCN(c2cccc(F)c2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040897429 563154100 /nfs/dbraw/zinc/15/41/00/563154100.db2.gz DUAFNWPDFMFEEG-UHFFFAOYSA-N 1 0 457.593 4.999 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1F ZINC000040897295 563154113 /nfs/dbraw/zinc/15/41/13/563154113.db2.gz RFGCCMAUSNBICP-UHFFFAOYSA-N 1 0 474.323 4.919 1 0 JJAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@@H](C)C[C@H](NC(=O)CC(F)(F)F)c2ccccc2)CC1 ZINC000040898967 563154408 /nfs/dbraw/zinc/15/44/08/563154408.db2.gz XOOALDFZEUJNSR-UWJYYQICSA-N 1 0 465.564 4.935 1 0 JJAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040899932 563154620 /nfs/dbraw/zinc/15/46/20/563154620.db2.gz GTXSWCSRMACLIY-UHFFFAOYSA-N 1 0 456.333 4.780 1 0 JJAFRO CC(C)[N@H+](Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916640 563155689 /nfs/dbraw/zinc/15/56/89/563155689.db2.gz FUPNSCWQMGLFQG-OAQYLSRUSA-N 1 0 455.336 4.662 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 ZINC000040937651 563158402 /nfs/dbraw/zinc/15/84/02/563158402.db2.gz WFDMGKLHBPGAOB-SFHVURJKSA-N 1 0 455.961 4.850 1 0 in-vitro JJAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-c3cccc(O)c3)ccc21 ZINC000040937963 563158435 /nfs/dbraw/zinc/15/84/35/563158435.db2.gz PTCWBARQZXZILQ-ONUIUJJFSA-N 1 0 453.542 4.768 1 0 JJAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3c1cccc3Cl)C1CCC1)CO2 ZINC000040938825 563158626 /nfs/dbraw/zinc/15/86/26/563158626.db2.gz FMNSGIWMBXUZFQ-QGZVFWFLSA-N 1 0 455.961 4.850 1 0 in-vitro JJAFRO CNC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040943314 563159069 /nfs/dbraw/zinc/15/90/69/563159069.db2.gz XRIBIYDLZXHJGK-LJQANCHMSA-N 1 0 453.533 4.597 1 0 in-vitro JJAFRO COc1nc(C)cc2c1-c1[nH]c3cc(N4CC[NH+](C)CC4)ccc3c1CCN2CCc1ccccc1 ZINC000043123324 563167735 /nfs/dbraw/zinc/16/77/35/563167735.db2.gz AAWMAJBBHSVQCG-UHFFFAOYSA-N 1 0 481.644 4.904 1 0 JJAFRO C[NH+](C)CCO/N=C/C=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044265452 563172119 /nfs/dbraw/zinc/17/21/19/563172119.db2.gz ZGYKANRQCBGFFJ-GLARFJIISA-N 1 0 458.687 4.798 1 0 JJAFRO O=C1COC2(CN1C[C@H]1CC[N@@H+](Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045166857 563172903 /nfs/dbraw/zinc/17/29/03/563172903.db2.gz WWDDUSKSXZRBGX-FQEVSTJZSA-N 1 0 474.988 4.651 1 0 JJAFRO COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1N1CC[NH+](C)CC1 ZINC000045167326 563173005 /nfs/dbraw/zinc/17/30/05/563173005.db2.gz KKCJIDNTTXGRGR-UHFFFAOYSA-N 1 0 478.980 4.605 1 0 JJAFRO CN(CCC[NH+](C)C)C(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)c1ccccc1 ZINC000045168266 563173536 /nfs/dbraw/zinc/17/35/36/563173536.db2.gz ZSRGYBZUOFACDY-UHFFFAOYSA-N 1 0 475.614 4.569 1 0 JJAFRO COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)[nH+]c(NCCc3ccccn3)n2)cc1 ZINC000045189260 563175169 /nfs/dbraw/zinc/17/51/69/563175169.db2.gz ZASQPUWVYSJTKI-VWLOTQADSA-N 1 0 482.588 4.505 1 0 JJAFRO CCc1ccc(S(=O)(=O)Nc2ccc(CCN3CCC([NH+]4CCCCC4)CC3)cc2)cc1 ZINC000045189877 563175429 /nfs/dbraw/zinc/17/54/29/563175429.db2.gz AXWKRCMBLVBQTI-UHFFFAOYSA-N 1 0 455.668 4.543 1 0 JJAFRO COc1cccc2[nH]c(NCCC[NH2+]Cc3cc(Br)cc(Br)c3)nc21 ZINC000045193205 563176629 /nfs/dbraw/zinc/17/66/29/563176629.db2.gz PBVFZDSKWUXVKP-UHFFFAOYSA-N 1 0 468.193 4.688 1 0 JJAFRO CN(CC[N@H+](C)C[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000045193857 563176937 /nfs/dbraw/zinc/17/69/37/563176937.db2.gz ZBYMYTLWDADAGM-PMACEKPBSA-N 1 0 466.236 4.931 1 0 JJAFRO Cc1cccc(CNc2nc(N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3)cc(C)[nH+]2)c1 ZINC000045196020 563177702 /nfs/dbraw/zinc/17/77/02/563177702.db2.gz CRPSOTRLAGYADX-MHZLTWQESA-N 1 0 495.627 4.924 1 0 JJAFRO C[NH+](C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(c3)ncn(C[C@H]3CCCO3)c4=O)cc2)c1 ZINC000045201224 563178053 /nfs/dbraw/zinc/17/80/53/563178053.db2.gz LSBXZKKKSBFPTB-RUZDIDTESA-N 1 0 482.584 4.556 1 0 JJAFRO O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@H]2CC[N@H+](CC3CCCCC3)C2)c1 ZINC000045202151 563178582 /nfs/dbraw/zinc/17/85/82/563178582.db2.gz VLZCXWCIVHZNGQ-QFIPXVFZSA-N 1 0 476.042 4.525 1 0 JJAFRO COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)[nH+]c(NCCc3cccnc3)n2)cc1 ZINC000045202137 563178599 /nfs/dbraw/zinc/17/85/99/563178599.db2.gz DBIGRWNQZQODRQ-VWLOTQADSA-N 1 0 482.588 4.505 1 0 JJAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)CCc3ccc(OC)cc3)cc2)nc1 ZINC000045211375 563179577 /nfs/dbraw/zinc/17/95/77/563179577.db2.gz CDRDASLSVFKXOM-UHFFFAOYSA-N 1 0 475.633 4.865 1 0 JJAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCC2CCCCC2)[nH+]1 ZINC000045229335 563180803 /nfs/dbraw/zinc/18/08/03/563180803.db2.gz BOUOZAQJNCEVIO-DEOSSOPVSA-N 1 0 467.658 4.732 1 0 JJAFRO Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CC[NH+](C)CC2)C(=O)N3)sc2ccc(F)cc12 ZINC000045245115 563181533 /nfs/dbraw/zinc/18/15/33/563181533.db2.gz PFDXMBZDTBHXJB-QPJJXVBHSA-N 1 0 492.620 4.622 1 0 JJAFRO COc1ccccc1Oc1ccccc1C[NH+]1CCC2(CCN(C(=O)c3ccncn3)CC2)CC1 ZINC000045285526 563183859 /nfs/dbraw/zinc/18/38/59/563183859.db2.gz GMCICJZIANWTML-UHFFFAOYSA-N 1 0 472.589 4.796 1 0 JJAFRO COC(=O)c1ccc2[nH]c(-c3ccc(C=CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3)nc2c1 ZINC000045301439 563185798 /nfs/dbraw/zinc/18/57/98/563185798.db2.gz QXTPFADSKAPCJN-NTEUORMPSA-N 1 0 494.595 4.811 1 0 JJAFRO C[C@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NCCc2ccccc2)c(Nc2ccccc2)n1 ZINC000045302811 563186849 /nfs/dbraw/zinc/18/68/49/563186849.db2.gz SFDDTLNLIWESMC-QFIPXVFZSA-N 1 0 472.637 4.869 1 0 JJAFRO C[NH2+]CCCn1c2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2nc1N(C)C ZINC000045303149 563187136 /nfs/dbraw/zinc/18/71/36/563187136.db2.gz BGPIIQQPHZZJAM-UHFFFAOYSA-N 1 0 493.036 4.793 1 0 JJAFRO C[C@H](C[NH+]1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 ZINC000045323730 563188868 /nfs/dbraw/zinc/18/88/68/563188868.db2.gz VPHRWCKBVFDAAI-LJQANCHMSA-N 1 0 471.580 4.858 1 0 JJAFRO O=C(c1cccc(Cl)c1)N1CCC([NH+]2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1 ZINC000045497119 563195911 /nfs/dbraw/zinc/19/59/11/563195911.db2.gz ATABUFAIIIFSIQ-UHFFFAOYSA-N 1 0 473.404 4.578 1 0 JJAFRO C[N@H+](CCCCOc1ccc(C(C)(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998903 563196782 /nfs/dbraw/zinc/19/67/82/563196782.db2.gz BGYIAIXLVPBNMX-SANMLTNESA-N 1 0 472.580 4.533 1 0 JJAFRO Cc1c(C(=O)NCCCC[NH+]2CCN(c3cccc(C)c3C)CC2)cc(-c2ccccc2)n1C ZINC000049032982 563198098 /nfs/dbraw/zinc/19/80/98/563198098.db2.gz DUUOOYKRZBNLGD-UHFFFAOYSA-N 1 0 458.650 4.950 1 0 JJAFRO COc1cc2cccnc2c(N2CC[NH+](C3CCN(c4cccc5c(C)ccnc54)CC3)CC2)c1 ZINC000049068712 563201004 /nfs/dbraw/zinc/20/10/04/563201004.db2.gz AZWXAFUKSVZQEG-UHFFFAOYSA-N 1 0 467.617 4.891 1 0 JJAFRO COc1ccc2cc3[n+](cc2c1OCCCN(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000049803131 563204125 /nfs/dbraw/zinc/20/41/25/563204125.db2.gz SIMQPRATGUMRRJ-UHFFFAOYSA-N 1 0 469.561 4.993 1 0 JJAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(CC6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000049881449 563204559 /nfs/dbraw/zinc/20/45/59/563204559.db2.gz NMJPVXITVQKUCM-WQXPEFPKSA-N 1 0 472.758 4.927 1 0 JJAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)[C@H](Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 ZINC000049918351 563204712 /nfs/dbraw/zinc/20/47/12/563204712.db2.gz MJFRZJXTJYZAKJ-HXUWFJFHSA-N 1 0 471.939 4.763 1 0 JJAFRO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000058563749 563207387 /nfs/dbraw/zinc/20/73/87/563207387.db2.gz NVTCCXAGHLOJEN-KDOFPFPSSA-N 1 0 478.376 4.553 1 0 JJAFRO Cc1nc(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)cs1 ZINC000058583419 563207863 /nfs/dbraw/zinc/20/78/63/563207863.db2.gz FGEZCXSLGZDZKQ-HHHXNRCGSA-N 1 0 499.688 4.803 1 0 JJAFRO COc1ccc([C@H](NC(=O)C2CC[NH+](CCOc3ccc(F)cc3)CC2)c2cccs2)cc1 ZINC000061905475 563210315 /nfs/dbraw/zinc/21/03/15/563210315.db2.gz OOAKZANCRZARRB-VWLOTQADSA-N 1 0 468.594 4.892 3 0 JJAFRO CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1cccc2ccc(C(N)=[NH2+])cc21 ZINC000141259941 581095604 /nfs/dbraw/zinc/09/56/04/581095604.db2.gz BKHSHTISWVLYOB-LGPLSSKUSA-N 1 0 471.601 4.688 1 0 JJAFRO