smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589523 195351476 /nfs/dbraw/zinc/35/14/76/195351476.db2.gz RZNRCCHQSAJXOA-QHCPKHFHSA-N 1 2 462.529 2.811 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594853 195352214 /nfs/dbraw/zinc/35/22/14/195352214.db2.gz VUPAVWFAOQCXMI-QHCPKHFHSA-N 1 2 460.538 2.508 40 0 JFABLO COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)[N@H+]2CCC[C@@H]32)cc(OC)c1OC ZINC000012418776 522629296 /nfs/dbraw/zinc/62/92/96/522629296.db2.gz VVTHMNLMKPXMCH-SBSRMGESSA-N 1 2 497.935 2.797 40 0 JFABLO COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)[N@@H+]2CCC[C@@H]32)cc(OC)c1OC ZINC000012418776 522629306 /nfs/dbraw/zinc/62/93/06/522629306.db2.gz VVTHMNLMKPXMCH-SBSRMGESSA-N 1 2 497.935 2.797 40 0 JFABLO COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)CC(C)=O)C[C@@H]2C[N@@H+]3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21 ZINC000004692045 523810298 /nfs/dbraw/zinc/81/02/98/523810298.db2.gz QBZQSENKKXVNNZ-BOFOLLADSA-N 1 2 498.576 2.811 40 0 JFABLO COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)CC(C)=O)C[C@@H]2C[N@H+]3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21 ZINC000004692045 523810303 /nfs/dbraw/zinc/81/03/03/523810303.db2.gz QBZQSENKKXVNNZ-BOFOLLADSA-N 1 2 498.576 2.811 40 0 JFABLO COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016187583 524248234 /nfs/dbraw/zinc/24/82/34/524248234.db2.gz TZFRPRKOBAIFPW-RMKNXTFCSA-N 1 2 478.014 2.827 40 0 JFABLO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000020485197 524450360 /nfs/dbraw/zinc/45/03/60/524450360.db2.gz XZZMAJLARSLDAT-UHFFFAOYSA-N 1 2 499.633 2.610 40 0 JFABLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4cccc[nH+]4)CC3)cc2)n1 ZINC000004389312 524591112 /nfs/dbraw/zinc/59/11/12/524591112.db2.gz GNICABJUUAADHY-UHFFFAOYSA-N 1 2 483.623 2.808 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000022511532 525025801 /nfs/dbraw/zinc/02/58/01/525025801.db2.gz UONGRWCDRXQWTH-UHFFFAOYSA-N 1 2 454.552 2.986 40 0 JFABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000044848343 526741668 /nfs/dbraw/zinc/74/16/68/526741668.db2.gz OFKDADQYXPXEKF-UHFFFAOYSA-N 1 2 456.543 2.870 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCCCC1)OCCO3 ZINC000006446621 554540945 /nfs/dbraw/zinc/54/09/45/554540945.db2.gz YKHFZQNZNHVKOJ-HSZRJFAPSA-N 1 2 458.522 2.909 40 0 JFABLO CC1CC[NH+]([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000008751244 554653209 /nfs/dbraw/zinc/65/32/09/554653209.db2.gz QLIAYYPNQCCFJM-IERDGZPVSA-N 1 2 452.515 2.656 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500401 555439794 /nfs/dbraw/zinc/43/97/94/555439794.db2.gz VEKZUOVKBMGTHA-REWPJTCUSA-N 1 2 482.585 2.764 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500401 555439796 /nfs/dbraw/zinc/43/97/96/555439796.db2.gz VEKZUOVKBMGTHA-REWPJTCUSA-N 1 2 482.585 2.764 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)Nc1ccc(F)cc1)OCO3 ZINC000019940464 555558552 /nfs/dbraw/zinc/55/85/52/555558552.db2.gz JOOWCNRHKHQQPT-UHFFFAOYSA-N 1 2 484.553 2.927 40 0 JFABLO Clc1ccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020556163 555808130 /nfs/dbraw/zinc/80/81/30/555808130.db2.gz YPPQEXGHFSMEAL-OAQYLSRUSA-N 1 2 451.962 2.565 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000012375020 555962203 /nfs/dbraw/zinc/96/22/03/555962203.db2.gz HYBOVSJRJVUKAN-LLSUNZGQSA-N 1 2 485.418 2.865 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000012375020 555962205 /nfs/dbraw/zinc/96/22/05/555962205.db2.gz HYBOVSJRJVUKAN-LLSUNZGQSA-N 1 2 485.418 2.865 40 0 JFABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CC[NH+](C)CC2)ccc1Cl ZINC000022935037 555987795 /nfs/dbraw/zinc/98/77/95/555987795.db2.gz JEFSFSQGPUJPMH-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCN(C)CC2)ccc1Cl ZINC000022935037 555987799 /nfs/dbraw/zinc/98/77/99/555987799.db2.gz JEFSFSQGPUJPMH-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO COc1ccc(-c2noc(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC ZINC000029632497 556354578 /nfs/dbraw/zinc/35/45/78/556354578.db2.gz JBJDFMMRTIMSKS-UHFFFAOYSA-N 1 2 480.521 2.760 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898919 560049635 /nfs/dbraw/zinc/04/96/35/560049635.db2.gz HUXLCPYMVXFVOH-PHCNURHLSA-N 1 2 499.696 2.622 40 0 biogenic,in-vitro JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000061895086 569609285 /nfs/dbraw/zinc/60/92/85/569609285.db2.gz QBZQSENKKXVNNZ-FRZVYIKOSA-N 1 2 498.576 2.811 40 0 JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000061895086 569609287 /nfs/dbraw/zinc/60/92/87/569609287.db2.gz QBZQSENKKXVNNZ-FRZVYIKOSA-N 1 2 498.576 2.811 40 0 JFABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000033937059 569638282 /nfs/dbraw/zinc/63/82/82/569638282.db2.gz YTMFZPDRPPWYBJ-KNQAVFIVSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000033937059 569638284 /nfs/dbraw/zinc/63/82/84/569638284.db2.gz YTMFZPDRPPWYBJ-KNQAVFIVSA-N 1 2 454.575 2.646 40 0 JFABLO Cc1cccc(N2CC[NH+](CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C ZINC000036646466 569779700 /nfs/dbraw/zinc/77/97/00/569779700.db2.gz YKKIBURJPOXIFS-UHFFFAOYSA-N 1 2 456.612 2.849 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000038772902 569807795 /nfs/dbraw/zinc/80/77/95/569807795.db2.gz MOYMTYZYHLLBIC-UHFFFAOYSA-N 1 2 473.595 2.954 40 0 JFABLO O=C1C[C@@H](c2cccc(Cl)c2)Cc2c1cnc1nc(NCC[NH+]3CCOCC3)[nH]c(=O)c12 ZINC000038829514 569808472 /nfs/dbraw/zinc/80/84/72/569808472.db2.gz JTIONIYMNBQTNC-HNNXBMFYSA-N 1 2 453.930 2.628 40 0 JFABLO CCCNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000039985816 569813168 /nfs/dbraw/zinc/81/31/68/569813168.db2.gz HXODCAZJFJCCFV-RMKNXTFCSA-N 1 2 457.596 2.611 40 0 JFABLO Cc1ccc(C)c(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(=O)(=O)N(C)C)c1 ZINC000216220625 569877887 /nfs/dbraw/zinc/87/78/87/569877887.db2.gz CRJUDRDMRLHXIM-DHZHZOJOSA-N 1 2 470.639 2.774 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cccc(Br)c1 ZINC000216302888 569878251 /nfs/dbraw/zinc/87/82/51/569878251.db2.gz QVVLIWGTSVMCOD-UHFFFAOYSA-N 1 2 463.357 2.717 40 0 JFABLO COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2ccccc12 ZINC000222630253 569887368 /nfs/dbraw/zinc/88/73/68/569887368.db2.gz OWIBGFWFBKFMAS-UHFFFAOYSA-N 1 2 475.954 2.706 40 0 JFABLO COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222957538 569895424 /nfs/dbraw/zinc/89/54/24/569895424.db2.gz KTWPSAHRDWFRPR-IBGZPJMESA-N 1 2 490.000 2.593 40 0 JFABLO COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223165287 569901725 /nfs/dbraw/zinc/90/17/25/569901725.db2.gz ITUGTMKNLXJXJG-RPWUZVMVSA-N 1 2 491.617 2.964 40 0 JFABLO CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223204689 569903398 /nfs/dbraw/zinc/90/33/98/569903398.db2.gz SPYQIKKNSSFXIE-XMMPIXPASA-N 1 2 455.574 2.870 40 0 JFABLO O=C(Nc1nnc(S(=O)(=O)NCCCn2cc[nH+]c2)s1)c1ccc(Cl)cc1Cl ZINC000223277082 569905900 /nfs/dbraw/zinc/90/59/00/569905900.db2.gz FUVNTEOWOZLVJL-UHFFFAOYSA-N 1 2 461.356 2.662 40 0 JFABLO Cc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000223302820 569906706 /nfs/dbraw/zinc/90/67/06/569906706.db2.gz MOAWNUNWKIQRCL-UHFFFAOYSA-N 1 2 457.596 2.827 40 0 JFABLO Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224098572 569933180 /nfs/dbraw/zinc/93/31/80/569933180.db2.gz PPLBDVKLWAFJIV-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3(c4ccccc4)CCOCC3)c2)CC1 ZINC000224197241 569936076 /nfs/dbraw/zinc/93/60/76/569936076.db2.gz YPYPWBPLRCEYNA-UHFFFAOYSA-N 1 2 492.041 2.754 40 0 JFABLO Cc1cccc(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1C ZINC000224481109 569945827 /nfs/dbraw/zinc/94/58/27/569945827.db2.gz CPLIDHALFOKVHC-UHFFFAOYSA-N 1 2 487.622 2.923 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCOCC1)c1ccc(F)c(F)c1 ZINC000224513040 569946855 /nfs/dbraw/zinc/94/68/55/569946855.db2.gz DMNYALRIVKPCLH-UHFFFAOYSA-N 1 2 481.565 2.660 40 0 JFABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1Cl ZINC000408594395 569965532 /nfs/dbraw/zinc/96/55/32/569965532.db2.gz QGNFUPLXAXKBNV-AHKGRUIUSA-N 1 2 478.014 2.873 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCn1cc[nH+]c1 ZINC000408594828 569965788 /nfs/dbraw/zinc/96/57/88/569965788.db2.gz QWXXIPWTPDBBHI-UHFFFAOYSA-N 1 2 454.552 2.610 40 0 JFABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000408611271 569972683 /nfs/dbraw/zinc/97/26/83/569972683.db2.gz STSAMBUABAGFGE-UHFFFAOYSA-N 1 2 472.567 2.611 40 0 JFABLO COC(=O)c1c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408615473 569974817 /nfs/dbraw/zinc/97/48/17/569974817.db2.gz ARDBPQHTQBEFPZ-UHFFFAOYSA-N 1 2 471.988 2.581 40 0 JFABLO COC(=O)c1c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408615473 569974818 /nfs/dbraw/zinc/97/48/18/569974818.db2.gz ARDBPQHTQBEFPZ-UHFFFAOYSA-N 1 2 471.988 2.581 40 0 JFABLO COc1ccc(OC)c(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408616308 569975511 /nfs/dbraw/zinc/97/55/11/569975511.db2.gz GCNGPFPKOKXUDY-UHFFFAOYSA-N 1 2 472.567 2.611 40 0 JFABLO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(F)cc2)cc1 ZINC000408618528 569976768 /nfs/dbraw/zinc/97/67/68/569976768.db2.gz JXMSCJQBHRAGEC-UHFFFAOYSA-N 1 2 460.531 2.823 40 0 JFABLO O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408622618 569978853 /nfs/dbraw/zinc/97/88/53/569978853.db2.gz PQQQSFWTXMERHA-UHFFFAOYSA-N 1 2 486.421 2.633 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)cc1C ZINC000408624373 569979723 /nfs/dbraw/zinc/97/97/23/569979723.db2.gz SWYVDAIDJXSOFB-UHFFFAOYSA-N 1 2 456.568 2.598 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408636175 569986469 /nfs/dbraw/zinc/98/64/69/569986469.db2.gz WCXBAWINKBVGBB-UHFFFAOYSA-N 1 2 488.997 2.869 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCCn1cc[nH+]c1 ZINC000408636511 569986846 /nfs/dbraw/zinc/98/68/46/569986846.db2.gz RITDMNNAQVBRHI-UHFFFAOYSA-N 1 2 470.595 2.640 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)c(F)c1 ZINC000225582360 570007463 /nfs/dbraw/zinc/00/74/63/570007463.db2.gz SOGFKTUNFGRXBE-UHFFFAOYSA-N 1 2 495.548 2.584 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000229934313 570042481 /nfs/dbraw/zinc/04/24/81/570042481.db2.gz CXLBCXITWVXHHO-FZONSQQESA-N 1 2 488.587 2.634 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000231644377 570046816 /nfs/dbraw/zinc/04/68/16/570046816.db2.gz QGKJXAMFYPSPLC-PIXQIBFHSA-N 1 2 496.585 2.881 40 0 JFABLO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccsc4)C[C@@H]13)O2 ZINC000253396125 570095894 /nfs/dbraw/zinc/09/58/94/570095894.db2.gz DDYCOSNSVKQJDD-ONTIZHBOSA-N 1 2 469.607 2.911 40 0 JFABLO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccsc4)C[C@@H]13)O2 ZINC000253396125 570095895 /nfs/dbraw/zinc/09/58/95/570095895.db2.gz DDYCOSNSVKQJDD-ONTIZHBOSA-N 1 2 469.607 2.911 40 0 JFABLO COc1ccc(C(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1OC ZINC000409050842 570109817 /nfs/dbraw/zinc/10/98/17/570109817.db2.gz BAQYYGBCJFSHSE-UHFFFAOYSA-N 1 2 495.576 2.629 40 0 JFABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1ccc(Cn2cccn2)cc1 ZINC000257208481 570110483 /nfs/dbraw/zinc/11/04/83/570110483.db2.gz BMJCJEDWQKVXIR-AREMUKBSSA-N 1 2 456.550 2.978 40 0 JFABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1C[C@@H](c2ccc(F)cc2)[C@]2(C1)CCCC(=O)N2 ZINC000257210997 570111465 /nfs/dbraw/zinc/11/14/65/570111465.db2.gz BXBAOWQOWPBLLE-JYFHCDHNSA-N 1 2 451.542 2.936 40 0 JFABLO O=C(C[N@H+]1CCOC[C@@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1)NCCc1nc2ccccc2[nH]1 ZINC000257270701 570129870 /nfs/dbraw/zinc/12/98/70/570129870.db2.gz MVHVIBCIKVONLQ-DEOSSOPVSA-N 1 2 483.956 2.603 40 0 JFABLO O=C(C[N@@H+]1CCOC[C@@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1)NCCc1nc2ccccc2[nH]1 ZINC000257270701 570129871 /nfs/dbraw/zinc/12/98/71/570129871.db2.gz MVHVIBCIKVONLQ-DEOSSOPVSA-N 1 2 483.956 2.603 40 0 JFABLO Cc1cccnc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257339015 570150155 /nfs/dbraw/zinc/15/01/55/570150155.db2.gz YZWFULLLTHDDKO-DEOSSOPVSA-N 1 2 459.974 2.942 40 0 JFABLO Cc1cccnc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257339015 570150156 /nfs/dbraw/zinc/15/01/56/570150156.db2.gz YZWFULLLTHDDKO-DEOSSOPVSA-N 1 2 459.974 2.942 40 0 JFABLO C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000260735234 570155665 /nfs/dbraw/zinc/15/56/65/570155665.db2.gz GEZAQEZKWRLIJU-OALUTQOASA-N 1 2 461.680 2.710 40 0 JFABLO Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCCn1cc[nH+]c1 ZINC000408590392 570208999 /nfs/dbraw/zinc/20/89/99/570208999.db2.gz GZZRYFMAEWZDMV-UHFFFAOYSA-N 1 2 454.552 2.528 40 0 JFABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589526 195351533 /nfs/dbraw/zinc/35/15/33/195351533.db2.gz RZNRCCHQSAJXOA-HSZRJFAPSA-N 1 2 462.529 2.811 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594876 195352117 /nfs/dbraw/zinc/35/21/17/195352117.db2.gz KNRLOKWXRALICA-XMMPIXPASA-N 1 2 490.564 2.516 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641811 195355907 /nfs/dbraw/zinc/35/59/07/195355907.db2.gz IIPOXJJHARQFLZ-UGKGYDQZSA-N 1 2 482.585 2.827 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641811 195355910 /nfs/dbraw/zinc/35/59/10/195355910.db2.gz IIPOXJJHARQFLZ-UGKGYDQZSA-N 1 2 482.585 2.827 40 0 JFABLO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc5c(c4)OCO5)n3)ccn2)CC1 ZINC000049154983 519590441 /nfs/dbraw/zinc/59/04/41/519590441.db2.gz GDCFMFUKTAPIFZ-FQEVSTJZSA-N 1 2 476.537 2.866 40 0 biogenic,in-vitro JFABLO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc5c(c4)OCO5)n3)ccn2)CC1 ZINC000049154983 519590450 /nfs/dbraw/zinc/59/04/50/519590450.db2.gz GDCFMFUKTAPIFZ-FQEVSTJZSA-N 1 2 476.537 2.866 40 0 biogenic,in-vitro JFABLO CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3C[NH+]3CCOCC3)c(=O)n1C2 ZINC000020503630 520529333 /nfs/dbraw/zinc/52/93/33/520529333.db2.gz YCPZIPOGYPRGAK-PZJWPPBQSA-N 1 2 471.623 2.506 40 0 biogenic,in-vitro JFABLO CN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000016187592 522437634 /nfs/dbraw/zinc/43/76/34/522437634.db2.gz TYJVCQGVWUBHSL-VMPITWQZSA-N 1 2 492.439 2.927 40 0 JFABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C ZINC000000878889 553814719 /nfs/dbraw/zinc/81/47/19/553814719.db2.gz JFEFOJGGZIXKEW-UHFFFAOYSA-N 1 2 454.596 2.947 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006196988 554518883 /nfs/dbraw/zinc/51/88/83/554518883.db2.gz KSBIMSZACOWICP-DENIHFKCSA-N 1 2 452.559 2.914 40 0 JFABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@@H]21 ZINC000009317552 555092790 /nfs/dbraw/zinc/09/27/90/555092790.db2.gz VWQFHLSYXDDIMQ-GSRZOBFVSA-N 1 2 465.893 2.558 40 0 JFABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@@H]21 ZINC000009317552 555092793 /nfs/dbraw/zinc/09/27/93/555092793.db2.gz VWQFHLSYXDDIMQ-GSRZOBFVSA-N 1 2 465.893 2.558 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496013 555410452 /nfs/dbraw/zinc/41/04/52/555410452.db2.gz QAHPPMOIRKIBLA-LEWJYISDSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496013 555410453 /nfs/dbraw/zinc/41/04/53/555410453.db2.gz QAHPPMOIRKIBLA-LEWJYISDSA-N 1 2 454.575 2.646 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500535 555441452 /nfs/dbraw/zinc/44/14/52/555441452.db2.gz XNJGPBGVSYVDLU-JOCHJYFZSA-N 1 2 466.542 2.746 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500535 555441454 /nfs/dbraw/zinc/44/14/54/555441454.db2.gz XNJGPBGVSYVDLU-JOCHJYFZSA-N 1 2 466.542 2.746 40 0 JFABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500886 555444957 /nfs/dbraw/zinc/44/49/57/555444957.db2.gz VJPSAXQTNKNOAY-RBBKRZOGSA-N 1 2 482.585 2.909 40 0 JFABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500886 555444959 /nfs/dbraw/zinc/44/49/59/555444959.db2.gz VJPSAXQTNKNOAY-RBBKRZOGSA-N 1 2 482.585 2.909 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501031 555446690 /nfs/dbraw/zinc/44/66/90/555446690.db2.gz JIAFFONCMGSOOU-UNMCSNQZSA-N 1 2 454.575 2.728 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501031 555446692 /nfs/dbraw/zinc/44/66/92/555446692.db2.gz JIAFFONCMGSOOU-UNMCSNQZSA-N 1 2 454.575 2.728 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NC1CCCCC1)OCO3 ZINC000019940479 555558844 /nfs/dbraw/zinc/55/88/44/555558844.db2.gz WXOZMEORLLFXFX-UHFFFAOYSA-N 1 2 472.611 2.598 40 0 JFABLO C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020098158 555632887 /nfs/dbraw/zinc/63/28/87/555632887.db2.gz DQMISPDRRLOTEF-HXUWFJFHSA-N 1 2 477.652 2.756 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020108383 555643201 /nfs/dbraw/zinc/64/32/01/555643201.db2.gz YQVRTXOFJGBAAD-UHFFFAOYSA-N 1 2 452.536 2.967 40 0 JFABLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150731 555667038 /nfs/dbraw/zinc/66/70/38/555667038.db2.gz SXLYGBGVPSJFHR-YGWSKSRPSA-N 1 2 480.517 2.716 40 0 JFABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150768 555667464 /nfs/dbraw/zinc/66/74/64/555667464.db2.gz CXLBCXITWVXHHO-KGYLXKDPSA-N 1 2 488.587 2.634 40 0 JFABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000014291837 555793426 /nfs/dbraw/zinc/79/34/26/555793426.db2.gz PHBJUFJFBOPNSD-UHFFFAOYSA-N 1 2 457.596 2.828 40 0 JFABLO CCCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OC ZINC000014291977 555793700 /nfs/dbraw/zinc/79/37/00/555793700.db2.gz XCMREGYXEZCMRO-JXMROGBWSA-N 1 2 457.596 2.855 40 0 JFABLO Cc1ccc(C)c(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000014401151 555806476 /nfs/dbraw/zinc/80/64/76/555806476.db2.gz GGGRIIRLSQBLPF-UHFFFAOYSA-N 1 2 487.622 2.923 40 0 JFABLO COc1cc(C(=O)NCCCn2cc[nH+]c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000022253724 555902046 /nfs/dbraw/zinc/90/20/46/555902046.db2.gz OOVZUHWBNGIBIP-UHFFFAOYSA-N 1 2 472.567 2.687 40 0 JFABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1cccs1 ZINC000015676448 555937871 /nfs/dbraw/zinc/93/78/71/555937871.db2.gz OOMRCGXMTCZOFA-INIZCTEOSA-N 1 2 451.957 2.935 40 0 biogenic,in-vitro JFABLO CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022742157 555949542 /nfs/dbraw/zinc/94/95/42/555949542.db2.gz FLBJISFUCBJLBO-UHFFFAOYSA-N 1 2 484.622 2.619 40 0 JFABLO CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022742157 555949546 /nfs/dbraw/zinc/94/95/46/555949546.db2.gz FLBJISFUCBJLBO-UHFFFAOYSA-N 1 2 484.622 2.619 40 0 JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@H]2C[C@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000017148705 556226692 /nfs/dbraw/zinc/22/66/92/556226692.db2.gz QBZQSENKKXVNNZ-RORMOQAWSA-N 1 2 498.576 2.811 40 0 JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@H]2C[C@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000017148705 556226693 /nfs/dbraw/zinc/22/66/93/556226693.db2.gz QBZQSENKKXVNNZ-RORMOQAWSA-N 1 2 498.576 2.811 40 0 JFABLO COCCn1nnnc1[C@H](c1ccc2ncccc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019594015 556356096 /nfs/dbraw/zinc/35/60/96/556356096.db2.gz NPIGUYZNXNPKDW-VWLOTQADSA-N 1 2 487.564 2.504 40 0 JFABLO O=C(C[C@@H]1C(=O)N(CCCn2cc[nH+]c2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019819493 556388142 /nfs/dbraw/zinc/38/81/42/556388142.db2.gz JGISAEUCTZXOLF-LJQANCHMSA-N 1 2 458.478 2.968 40 0 JFABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1Cl ZINC000225392506 560043798 /nfs/dbraw/zinc/04/37/98/560043798.db2.gz QAXCWKWUSUYHOI-QUCCMNQESA-N 1 2 493.913 2.917 40 0 biogenic,in-vitro JFABLO CC1CC[NH+]([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000008671639 562949592 /nfs/dbraw/zinc/94/95/92/562949592.db2.gz QLIAYYPNQCCFJM-KKSFZXQISA-N 1 2 452.515 2.656 40 0 JFABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000033937379 569639128 /nfs/dbraw/zinc/63/91/28/569639128.db2.gz NSXKAYGOJVHDDI-FYYLOGMGSA-N 1 2 484.601 2.818 40 0 JFABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000033937379 569639129 /nfs/dbraw/zinc/63/91/29/569639129.db2.gz NSXKAYGOJVHDDI-FYYLOGMGSA-N 1 2 484.601 2.818 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000100203992 569755260 /nfs/dbraw/zinc/75/52/60/569755260.db2.gz UKUSYJSWBBJTPI-MVOHMCPASA-N 1 2 479.920 2.948 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000100203992 569755262 /nfs/dbraw/zinc/75/52/62/569755262.db2.gz UKUSYJSWBBJTPI-MVOHMCPASA-N 1 2 479.920 2.948 40 0 JFABLO CCOC(=O)C[C@@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000101452053 569797791 /nfs/dbraw/zinc/79/77/91/569797791.db2.gz WVCLOWQJSRKPPN-IMIIHFCZSA-N 1 2 495.963 2.633 40 0 JFABLO CCOC(=O)C[C@@]12C(=O)NCC[N@@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000101452053 569797792 /nfs/dbraw/zinc/79/77/92/569797792.db2.gz WVCLOWQJSRKPPN-IMIIHFCZSA-N 1 2 495.963 2.633 40 0 JFABLO COc1ccc(NC(=O)c2ccc3nnc([C@@H]4C[N@H+](Cc5ccccn5)CCN4C)n3c2)cc1 ZINC000107189389 569856349 /nfs/dbraw/zinc/85/63/49/569856349.db2.gz IEMYDVXKDAHOOR-QFIPXVFZSA-N 1 2 457.538 2.874 40 0 JFABLO COc1ccc(NC(=O)c2ccc3nnc([C@@H]4C[N@@H+](Cc5ccccn5)CCN4C)n3c2)cc1 ZINC000107189389 569856350 /nfs/dbraw/zinc/85/63/50/569856350.db2.gz IEMYDVXKDAHOOR-QFIPXVFZSA-N 1 2 457.538 2.874 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 ZINC000222853454 569892768 /nfs/dbraw/zinc/89/27/68/569892768.db2.gz ODAGXGDLFVYAPL-LJQANCHMSA-N 1 2 459.974 2.585 40 0 JFABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1CCC[NH+]1CCOCC1 ZINC000223177907 569902227 /nfs/dbraw/zinc/90/22/27/569902227.db2.gz WWNPZXYZNBTLPS-AJSBUHFISA-N 1 2 455.628 2.757 40 0 JFABLO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000224346273 569941391 /nfs/dbraw/zinc/94/13/91/569941391.db2.gz BOOHCSZJEIUJAE-UHFFFAOYSA-N 1 2 454.552 2.525 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408598056 569967782 /nfs/dbraw/zinc/96/77/82/569967782.db2.gz ZDVXQUYAVOIXGU-OSICKASQSA-N 1 2 457.596 2.528 40 0 JFABLO COC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408614761 569974182 /nfs/dbraw/zinc/97/41/82/569974182.db2.gz HKOXQDILLZOQDG-UHFFFAOYSA-N 1 2 486.015 2.889 40 0 JFABLO COC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408614761 569974183 /nfs/dbraw/zinc/97/41/83/569974183.db2.gz HKOXQDILLZOQDG-UHFFFAOYSA-N 1 2 486.015 2.889 40 0 JFABLO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408622411 569978739 /nfs/dbraw/zinc/97/87/39/569978739.db2.gz QADHVHKZILWIDB-UHFFFAOYSA-N 1 2 486.421 2.633 40 0 JFABLO Cc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CC[NH+](C)CC4)cc3)s2)cc1 ZINC000225352666 569992392 /nfs/dbraw/zinc/99/23/92/569992392.db2.gz SLZLLOZJHGSXOG-UHFFFAOYSA-N 1 2 471.608 2.843 40 0 JFABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CCCCC1 ZINC000408693475 570016124 /nfs/dbraw/zinc/01/61/24/570016124.db2.gz WDNNBBNHXMLZBY-UHFFFAOYSA-N 1 2 457.596 2.828 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 ZINC000408695399 570017789 /nfs/dbraw/zinc/01/77/89/570017789.db2.gz TZZXFHUPZIIPPH-UHFFFAOYSA-N 1 2 494.013 2.959 40 0 JFABLO COc1cccc(-c2noc(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000225824818 570023618 /nfs/dbraw/zinc/02/36/18/570023618.db2.gz HZBWKSNLHSLYKS-UHFFFAOYSA-N 1 2 450.495 2.751 40 0 JFABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2Cc3ccccc3C2)cc(N2CCCCC2)n1 ZINC000225903591 570026614 /nfs/dbraw/zinc/02/66/14/570026614.db2.gz MGXYXXAPVCVPDS-UHFFFAOYSA-N 1 2 467.643 2.606 40 0 JFABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 ZINC000225904993 570026725 /nfs/dbraw/zinc/02/67/25/570026725.db2.gz LONIORQROMZRIK-UHFFFAOYSA-N 1 2 461.680 2.856 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904226 570026742 /nfs/dbraw/zinc/02/67/42/570026742.db2.gz GEZAQEZKWRLIJU-MOPGFXCFSA-N 1 2 461.680 2.710 40 0 JFABLO CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904092 570026749 /nfs/dbraw/zinc/02/67/49/570026749.db2.gz SJHLMQMMZXVXLT-UHFFFAOYSA-N 1 2 495.697 2.894 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904291 570026790 /nfs/dbraw/zinc/02/67/90/570026790.db2.gz DHSZTDARCFYDTQ-HXUWFJFHSA-N 1 2 495.697 2.894 40 0 JFABLO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1cccnc1)CC2=O ZINC000253400751 570096557 /nfs/dbraw/zinc/09/65/57/570096557.db2.gz LREZCFCOHCYCKB-YENFZODQSA-N 1 2 492.620 2.650 40 0 JFABLO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1cccnc1)CC2=O ZINC000253400751 570096558 /nfs/dbraw/zinc/09/65/58/570096558.db2.gz LREZCFCOHCYCKB-YENFZODQSA-N 1 2 492.620 2.650 40 0 JFABLO O=C(CCn1cc[nH+]c1)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201426 570108206 /nfs/dbraw/zinc/10/82/06/570108206.db2.gz AHQVYSGIWRKKFO-XMMPIXPASA-N 1 2 474.989 2.863 40 0 JFABLO O=C(C[N@H+]1C[C@@H](c2ccccc2F)[C@]2(C1)CCCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000257203914 570109018 /nfs/dbraw/zinc/10/90/18/570109018.db2.gz ASECCPJZIXPLEW-AVRWGWEMSA-N 1 2 450.514 2.639 40 0 JFABLO O=C(C[N@@H+]1C[C@@H](c2ccccc2F)[C@]2(C1)CCCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000257203914 570109019 /nfs/dbraw/zinc/10/90/19/570109019.db2.gz ASECCPJZIXPLEW-AVRWGWEMSA-N 1 2 450.514 2.639 40 0 JFABLO CCc1cc2c(ncnc2NCCCC(=O)N2CCC[C@]3(Cc4c([nH+]c(N)nc4N)O3)CC2)s1 ZINC000257206147 570109726 /nfs/dbraw/zinc/10/97/26/570109726.db2.gz BCBCCMKKFIBQHY-HSZRJFAPSA-N 1 2 482.614 2.787 40 0 JFABLO CCc1cc2c(ncnc2NCCCC(=O)N2CCC[C@]3(Cc4c(nc(N)[nH+]c4N)O3)CC2)s1 ZINC000257206147 570109727 /nfs/dbraw/zinc/10/97/27/570109727.db2.gz BCBCCMKKFIBQHY-HSZRJFAPSA-N 1 2 482.614 2.787 40 0 JFABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3c2nccc3C(N)=O)C1 ZINC000257206393 570109908 /nfs/dbraw/zinc/10/99/08/570109908.db2.gz BDERXDFHOIEOER-FGZHOGPDSA-N 1 2 474.565 2.833 40 0 JFABLO CN1CCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)C[C@H]1C(=O)Nc1cccc(N2CCCC2)c1 ZINC000257207705 570110166 /nfs/dbraw/zinc/11/01/66/570110166.db2.gz BIWKMEFGARETJR-VWLOTQADSA-N 1 2 472.593 2.927 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CC[C@@]2(CN(Cc3ccccc3)C(=O)O2)C1 ZINC000257219154 570113887 /nfs/dbraw/zinc/11/38/87/570113887.db2.gz DFUXIJBQSOHQQV-SANMLTNESA-N 1 2 465.550 2.635 40 0 JFABLO CC1(C)CCC2(CC[NH+](CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CN1S(C)(=O)=O ZINC000257223378 570115147 /nfs/dbraw/zinc/11/51/47/570115147.db2.gz DXBIHBHIXOITPW-UHFFFAOYSA-N 1 2 465.616 2.703 40 0 JFABLO CC(=O)NC1(CC(=O)N(C)C[C@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)CCCCC1 ZINC000257278605 570132366 /nfs/dbraw/zinc/13/23/66/570132366.db2.gz OCXJKNPMQWALCD-RUZDIDTESA-N 1 2 453.587 2.649 40 0 JFABLO O=C(C[N@H+]1C[C@@H](c2cc(F)cc(F)c2)[C@]2(C1)CCCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000257319442 570144269 /nfs/dbraw/zinc/14/42/69/570144269.db2.gz VSOQTFUYOFKSFF-UQBPGWFLSA-N 1 2 468.504 2.778 40 0 JFABLO O=C(C[N@@H+]1C[C@@H](c2cc(F)cc(F)c2)[C@]2(C1)CCCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000257319442 570144271 /nfs/dbraw/zinc/14/42/71/570144271.db2.gz VSOQTFUYOFKSFF-UQBPGWFLSA-N 1 2 468.504 2.778 40 0 JFABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257323648 570145667 /nfs/dbraw/zinc/14/56/67/570145667.db2.gz WLGJDGKKYNBDEI-DEOSSOPVSA-N 1 2 467.570 2.986 40 0 JFABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257323648 570145668 /nfs/dbraw/zinc/14/56/68/570145668.db2.gz WLGJDGKKYNBDEI-DEOSSOPVSA-N 1 2 467.570 2.986 40 0 JFABLO O=C(CCn1cc[nH+]c1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 ZINC000257326472 570146430 /nfs/dbraw/zinc/14/64/30/570146430.db2.gz WXIRCWSZYOSZER-UHFFFAOYSA-N 1 2 474.989 2.863 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CC[N@@H+]2C)c1 ZINC000257327607 570146839 /nfs/dbraw/zinc/14/68/39/570146839.db2.gz XCAQTTOQAOUAIZ-DEOSSOPVSA-N 1 2 474.609 2.835 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CC[N@H+]2C)c1 ZINC000257327607 570146840 /nfs/dbraw/zinc/14/68/40/570146840.db2.gz XCAQTTOQAOUAIZ-DEOSSOPVSA-N 1 2 474.609 2.835 40 0 JFABLO C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000260708165 570154808 /nfs/dbraw/zinc/15/48/08/570154808.db2.gz DHSZTDARCFYDTQ-FQEVSTJZSA-N 1 2 495.697 2.894 40 0 JFABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(I)o1 ZINC000261365790 570169238 /nfs/dbraw/zinc/16/92/38/570169238.db2.gz VGSKSPFQTKXCRP-MRXNPFEDSA-O 1 2 481.295 2.970 40 0 JFABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1 ZINC000408560010 570200109 /nfs/dbraw/zinc/20/01/09/570200109.db2.gz OAYUNXKNVODXHU-UHFFFAOYSA-N 1 2 458.367 2.947 40 0 JFABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000408563108 570202080 /nfs/dbraw/zinc/20/20/80/570202080.db2.gz IPWFJEHFYJCLQG-UHFFFAOYSA-N 1 2 486.421 2.946 40 0 JFABLO CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408576327 570205930 /nfs/dbraw/zinc/20/59/30/570205930.db2.gz GLLPLFCIBQYCEM-FQEVSTJZSA-N 1 2 494.592 2.529 40 0 JFABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cc(Cl)ccc2Cl)cc1 ZINC000408577276 570206149 /nfs/dbraw/zinc/20/61/49/570206149.db2.gz XVYUHOGYELIXAH-UHFFFAOYSA-N 1 2 486.421 2.946 40 0 JFABLO C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408592145 570209353 /nfs/dbraw/zinc/20/93/53/570209353.db2.gz KFTHULXRXLZQPH-MOTZXUDYSA-N 1 2 492.439 2.974 40 0 JFABLO O=C(NCCCn1cc[nH+]c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 ZINC000408592438 570209491 /nfs/dbraw/zinc/20/94/91/570209491.db2.gz KLFRFJLSILSXSF-HXUWFJFHSA-N 1 2 491.411 2.742 40 0 JFABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2cc1C ZINC000057589936 195351669 /nfs/dbraw/zinc/35/16/69/195351669.db2.gz OCSAPAGHQVEJIV-QHCPKHFHSA-N 1 2 462.529 2.865 40 0 JFABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589903 195351684 /nfs/dbraw/zinc/35/16/84/195351684.db2.gz YVSVHXBRBIOFNF-XMMPIXPASA-N 1 2 474.565 2.734 40 0 JFABLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)n1 ZINC000020458618 524593179 /nfs/dbraw/zinc/59/31/79/524593179.db2.gz SJIWBYDRDIQIKR-UHFFFAOYSA-N 1 2 481.578 2.979 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000022525761 525025029 /nfs/dbraw/zinc/02/50/29/525025029.db2.gz PSIDCAAGCCWKDI-UHFFFAOYSA-N 1 2 454.552 2.986 40 0 JFABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1C(=O)N1CCCCC1 ZINC000044948605 525067605 /nfs/dbraw/zinc/06/76/05/525067605.db2.gz LUCBWOLYHYZHOM-UHFFFAOYSA-N 1 2 454.552 2.986 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cccc(C(F)(F)F)c1 ZINC000044850490 525152627 /nfs/dbraw/zinc/15/26/27/525152627.db2.gz VSLZWLYNXKSKSM-UHFFFAOYSA-N 1 2 452.458 2.974 40 0 JFABLO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000022532539 526289529 /nfs/dbraw/zinc/28/95/29/526289529.db2.gz SAMQUFOALVVRFZ-UHFFFAOYSA-N 1 2 459.399 2.938 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016450903 526964028 /nfs/dbraw/zinc/96/40/28/526964028.db2.gz OTIOHPQIJVOZFQ-RMKNXTFCSA-N 1 2 469.607 2.708 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000926239 553862310 /nfs/dbraw/zinc/86/23/10/553862310.db2.gz UVLZPXIVSQJKGT-UHFFFAOYSA-N 1 2 460.538 2.631 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000926239 553862313 /nfs/dbraw/zinc/86/23/13/553862313.db2.gz UVLZPXIVSQJKGT-UHFFFAOYSA-N 1 2 460.538 2.631 40 0 JFABLO CCC(C)(C)n1nnnc1CN(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000927107 553863904 /nfs/dbraw/zinc/86/39/04/553863904.db2.gz UZSAQZDLZCAJBB-UHFFFAOYSA-N 1 2 467.618 2.611 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000927476 553864243 /nfs/dbraw/zinc/86/42/43/553864243.db2.gz JBXCHFLSHYEKPF-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000927476 553864245 /nfs/dbraw/zinc/86/42/45/553864245.db2.gz JBXCHFLSHYEKPF-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCCCC2)cc1 ZINC000006239827 554521036 /nfs/dbraw/zinc/52/10/36/554521036.db2.gz SSIWZSDBTYHQQF-HSZRJFAPSA-N 1 2 474.521 2.876 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCCCC1)OCCO3 ZINC000006446647 554541017 /nfs/dbraw/zinc/54/10/17/554541017.db2.gz YKHFZQNZNHVKOJ-QHCPKHFHSA-N 1 2 458.522 2.909 40 0 JFABLO CC1CC[NH+]([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000008751241 554653147 /nfs/dbraw/zinc/65/31/47/554653147.db2.gz QLIAYYPNQCCFJM-HRAATJIYSA-N 1 2 452.515 2.656 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495484 555407708 /nfs/dbraw/zinc/40/77/08/555407708.db2.gz OFKDRUABGYQCHL-FPOVZHCZSA-N 1 2 468.558 2.518 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495484 555407712 /nfs/dbraw/zinc/40/77/12/555407712.db2.gz OFKDRUABGYQCHL-FPOVZHCZSA-N 1 2 468.558 2.518 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495511 555408067 /nfs/dbraw/zinc/40/80/67/555408067.db2.gz JFRDHOVHFIKLKJ-SFTDATJTSA-N 1 2 482.585 2.827 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495511 555408071 /nfs/dbraw/zinc/40/80/71/555408071.db2.gz JFRDHOVHFIKLKJ-SFTDATJTSA-N 1 2 482.585 2.827 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500534 555441081 /nfs/dbraw/zinc/44/10/81/555441081.db2.gz XNJGPBGVSYVDLU-QFIPXVFZSA-N 1 2 466.542 2.746 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500534 555441084 /nfs/dbraw/zinc/44/10/84/555441084.db2.gz XNJGPBGVSYVDLU-QFIPXVFZSA-N 1 2 466.542 2.746 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000013510400 555482302 /nfs/dbraw/zinc/48/23/02/555482302.db2.gz KSPRDNGPZBOPDW-MRXNPFEDSA-N 1 2 452.515 2.500 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000013510400 555482305 /nfs/dbraw/zinc/48/23/05/555482305.db2.gz KSPRDNGPZBOPDW-MRXNPFEDSA-N 1 2 452.515 2.500 40 0 JFABLO COc1ccc([C@H](CC(=O)NCCCn2cc[nH+]c2)N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000019936262 555554043 /nfs/dbraw/zinc/55/40/43/555554043.db2.gz SNCZFIUNXPFKGF-QFIPXVFZSA-N 1 2 456.568 2.850 40 0 JFABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 ZINC000019974082 555576281 /nfs/dbraw/zinc/57/62/81/555576281.db2.gz VVJITEIVIIYPTC-JTQLQIEISA-N 1 2 470.839 2.632 40 0 JFABLO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000013713502 555590796 /nfs/dbraw/zinc/59/07/96/555590796.db2.gz BWFVYYJUTGQEAG-NRFANRHFSA-N 1 2 473.595 2.613 40 0 JFABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000020104789 555637372 /nfs/dbraw/zinc/63/73/72/555637372.db2.gz AQBRNKSIQQIAHX-UHFFFAOYSA-N 1 2 456.543 2.870 40 0 JFABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157524 555638555 /nfs/dbraw/zinc/63/85/55/555638555.db2.gz XKNMFHHDWSQDOX-LEWJYISDSA-N 1 2 470.957 2.877 40 0 JFABLO COc1ccc(-c2noc(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000011412907 555778619 /nfs/dbraw/zinc/77/86/19/555778619.db2.gz RYYKHRBNNOJVSR-UHFFFAOYSA-N 1 2 450.495 2.751 40 0 JFABLO COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1Cl ZINC000022246812 555896926 /nfs/dbraw/zinc/89/69/26/555896926.db2.gz CVFORPKOEXUBOQ-FQEVSTJZSA-N 1 2 476.986 2.641 40 0 JFABLO CCN(c1cc(OC)c(OC)cc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000022252340 555900960 /nfs/dbraw/zinc/90/09/60/555900960.db2.gz DDCPPQHGOOBHRY-FMIVXFBMSA-N 1 2 487.622 2.961 40 0 JFABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000025586777 556226697 /nfs/dbraw/zinc/22/66/97/556226697.db2.gz YKQHZSAJYPLRKJ-NRFANRHFSA-N 1 2 492.041 2.889 40 0 JFABLO CC(C)[C@H](c1nnnn1Cc1ccccc1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000008586210 562940847 /nfs/dbraw/zinc/94/08/47/562940847.db2.gz RDSGOKFDFSFIQW-XMMPIXPASA-N 1 2 490.564 2.873 40 0 JFABLO CC(C)[C@H](c1nnnn1Cc1ccccc1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000008586210 562940849 /nfs/dbraw/zinc/94/08/49/562940849.db2.gz RDSGOKFDFSFIQW-XMMPIXPASA-N 1 2 490.564 2.873 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937372 569639115 /nfs/dbraw/zinc/63/91/15/569639115.db2.gz ROIVOHNGUITHMN-RTWAWAEBSA-N 1 2 454.575 2.646 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937372 569639116 /nfs/dbraw/zinc/63/91/16/569639116.db2.gz ROIVOHNGUITHMN-RTWAWAEBSA-N 1 2 454.575 2.646 40 0 JFABLO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC ZINC000100203982 569755234 /nfs/dbraw/zinc/75/52/34/569755234.db2.gz VVTHMNLMKPXMCH-LZISPXOZSA-N 1 2 497.935 2.797 40 0 JFABLO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC ZINC000100203982 569755235 /nfs/dbraw/zinc/75/52/35/569755235.db2.gz VVTHMNLMKPXMCH-LZISPXOZSA-N 1 2 497.935 2.797 40 0 JFABLO CCN(C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)S(=O)(=O)c1ccccc1 ZINC000100211112 569755469 /nfs/dbraw/zinc/75/54/69/569755469.db2.gz HOCYDYBNQTYCGN-OAQYLSRUSA-N 1 2 459.543 2.633 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc([C@H]4CCCN(C(=O)c5ccccc5)C4)n3)cc2)CC1 ZINC000036351144 569771157 /nfs/dbraw/zinc/77/11/57/569771157.db2.gz IDZACRPCMDMWEZ-NRFANRHFSA-N 1 2 495.605 2.693 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)C2)cc1 ZINC000115995445 569862770 /nfs/dbraw/zinc/86/27/70/569862770.db2.gz HPSPRRQSBVNGMY-IBGZPJMESA-N 1 2 454.552 2.598 40 0 JFABLO COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c2ccccc12 ZINC000222630436 569887342 /nfs/dbraw/zinc/88/73/42/569887342.db2.gz KEYRORAKYKNXAM-UHFFFAOYSA-N 1 2 475.954 2.706 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl ZINC000222727731 569889676 /nfs/dbraw/zinc/88/96/76/569889676.db2.gz GIXIJRFJCFYOHA-LJQANCHMSA-N 1 2 459.974 2.585 40 0 JFABLO COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223165636 569901679 /nfs/dbraw/zinc/90/16/79/569901679.db2.gz ZEQGMZGIZUREMG-ZEQRLZLVSA-N 1 2 491.617 2.964 40 0 JFABLO COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223274817 569905861 /nfs/dbraw/zinc/90/58/61/569905861.db2.gz KVWNJLFFVGTFCE-RUZDIDTESA-N 1 2 467.610 2.740 40 0 JFABLO CC(C)Sc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000223346922 569908114 /nfs/dbraw/zinc/90/81/14/569908114.db2.gz VUWPYJRDSNKABW-UHFFFAOYSA-N 1 2 476.049 2.880 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3cccc4ccccc43)c2)CC1 ZINC000223560234 569915985 /nfs/dbraw/zinc/91/59/85/569915985.db2.gz RWNSUZAMIXZLLP-UHFFFAOYSA-N 1 2 453.564 2.585 40 0 JFABLO CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(OC)c(C)c1 ZINC000223600843 569917444 /nfs/dbraw/zinc/91/74/44/569917444.db2.gz GRCMUPCMBTWEPR-QFIPXVFZSA-N 1 2 459.612 2.962 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccc4ccccc4c3)cc2)CC1 ZINC000223629616 569918362 /nfs/dbraw/zinc/91/83/62/569918362.db2.gz WQWRKAHAEPXYKJ-UHFFFAOYSA-N 1 2 467.591 2.726 40 0 JFABLO COc1ccc(Cl)cc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000408613804 569973575 /nfs/dbraw/zinc/97/35/75/569973575.db2.gz YGESYMXOXJEGCW-UHFFFAOYSA-N 1 2 462.959 2.947 40 0 JFABLO CCOc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000408615647 569974882 /nfs/dbraw/zinc/97/48/82/569974882.db2.gz BSKHVIKMXVTFAG-UHFFFAOYSA-N 1 2 460.531 2.823 40 0 JFABLO CCn1c2ccc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3C)cc2sc1=O ZINC000225114294 569975786 /nfs/dbraw/zinc/97/57/86/569975786.db2.gz ZCVMORPEHLUUHD-UHFFFAOYSA-N 1 2 474.608 2.580 40 0 JFABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1ccc(Cl)cc1 ZINC000408620753 569977921 /nfs/dbraw/zinc/97/79/21/569977921.db2.gz LOKDEUOXJXSXSB-VMPITWQZSA-N 1 2 462.015 2.959 40 0 JFABLO CC(C)n1c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CC[NH+](C)CC4)cc3)cc2sc1=O ZINC000225169098 569979761 /nfs/dbraw/zinc/97/97/61/569979761.db2.gz JBEFJFYDRVISSC-UHFFFAOYSA-N 1 2 488.635 2.973 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C[NH+]3CCOCC3)C2)cc1 ZINC000225527791 570002700 /nfs/dbraw/zinc/00/27/00/570002700.db2.gz INSBYAFBBSTINJ-HSZRJFAPSA-N 1 2 471.623 2.544 40 0 JFABLO CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904007 570026792 /nfs/dbraw/zinc/02/67/92/570026792.db2.gz GRIKCCQSBVRGMN-LJQANCHMSA-N 1 2 461.680 2.568 40 0 JFABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230502 570056591 /nfs/dbraw/zinc/05/65/91/570056591.db2.gz SXLYGBGVPSJFHR-IFOBJOEFSA-N 1 2 480.517 2.716 40 0 JFABLO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4cccs4)C[C@@H]13)O2 ZINC000253399964 570096389 /nfs/dbraw/zinc/09/63/89/570096389.db2.gz KGFWPCIEQGSUDS-IPJJNNNSSA-N 1 2 469.607 2.911 40 0 JFABLO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4cccs4)C[C@@H]13)O2 ZINC000253399964 570096390 /nfs/dbraw/zinc/09/63/90/570096390.db2.gz KGFWPCIEQGSUDS-IPJJNNNSSA-N 1 2 469.607 2.911 40 0 JFABLO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccc(F)cc4)C[C@@H]13)O2 ZINC000253403800 570096807 /nfs/dbraw/zinc/09/68/07/570096807.db2.gz QKXPKENRKNTFBF-FIXSFTCYSA-N 1 2 479.552 2.765 40 0 JFABLO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]13)O2 ZINC000253403800 570096809 /nfs/dbraw/zinc/09/68/09/570096809.db2.gz QKXPKENRKNTFBF-FIXSFTCYSA-N 1 2 479.552 2.765 40 0 JFABLO Cc1cccc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000253500363 570101488 /nfs/dbraw/zinc/10/14/88/570101488.db2.gz HCDYZFDGSMYCGW-IRLDBZIGSA-N 1 2 454.575 2.996 40 0 JFABLO Cc1cccc2cc(C[N@H+](CCCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000253500363 570101489 /nfs/dbraw/zinc/10/14/89/570101489.db2.gz HCDYZFDGSMYCGW-IRLDBZIGSA-N 1 2 454.575 2.996 40 0 JFABLO CNc1cc([C@]2(C)CCCN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)C2)nc(C)n1 ZINC000257203060 570108832 /nfs/dbraw/zinc/10/88/32/570108832.db2.gz AONAARNRHQPARU-RUZDIDTESA-N 1 2 453.587 2.732 40 0 JFABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)O2 ZINC000257204313 570109125 /nfs/dbraw/zinc/10/91/25/570109125.db2.gz ATYBXUJWRGEVJT-RUZDIDTESA-N 1 2 451.523 2.639 40 0 JFABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@@H](Cc2cccc3n[nH]cc32)C1 ZINC000257205646 570109605 /nfs/dbraw/zinc/10/96/05/570109605.db2.gz AZZQWKRCLFHYEW-FQEVSTJZSA-N 1 2 464.566 2.605 40 0 JFABLO CCc1cc2c(ncnc2NCCCC(=O)N2CCC[C@@]3(Cc4c([nH+]c(N)nc4N)O3)CC2)s1 ZINC000257206148 570109729 /nfs/dbraw/zinc/10/97/29/570109729.db2.gz BCBCCMKKFIBQHY-QHCPKHFHSA-N 1 2 482.614 2.787 40 0 JFABLO CCc1cc2c(ncnc2NCCCC(=O)N2CCC[C@@]3(Cc4c(nc(N)[nH+]c4N)O3)CC2)s1 ZINC000257206148 570109730 /nfs/dbraw/zinc/10/97/30/570109730.db2.gz BCBCCMKKFIBQHY-QHCPKHFHSA-N 1 2 482.614 2.787 40 0 JFABLO CNC(=O)[C@H]1CN(C(=O)c2cccc(Nc3cc(C)[nH+]c(C)n3)c2)CCN1Cc1ccccc1 ZINC000257257971 570125642 /nfs/dbraw/zinc/12/56/42/570125642.db2.gz KRVVTWPIMFVJLN-HSZRJFAPSA-N 1 2 458.566 2.910 40 0 JFABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257260195 570126429 /nfs/dbraw/zinc/12/64/29/570126429.db2.gz LBSRCOVKCVWSKF-DEOSSOPVSA-N 1 2 467.570 2.986 40 0 JFABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257260195 570126430 /nfs/dbraw/zinc/12/64/30/570126430.db2.gz LBSRCOVKCVWSKF-DEOSSOPVSA-N 1 2 467.570 2.986 40 0 JFABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCn1cnc2ccccc2c1=O ZINC000257274503 570131038 /nfs/dbraw/zinc/13/10/38/570131038.db2.gz NLIWEBZYMFHJBT-MHZLTWQESA-N 1 2 486.576 2.610 40 0 JFABLO CC(=O)N1CC[N@@H+](CC(=O)NCc2nc3ccccc3n2C)C[C@@H](Cc2cncc3ccccc32)C1 ZINC000257295787 570137176 /nfs/dbraw/zinc/13/71/76/570137176.db2.gz QZWBJAMBMISHKB-OAQYLSRUSA-N 1 2 484.604 2.761 40 0 JFABLO CC(=O)N1CC[N@H+](CC(=O)NCc2nc3ccccc3n2C)C[C@@H](Cc2cncc3ccccc32)C1 ZINC000257295787 570137177 /nfs/dbraw/zinc/13/71/77/570137177.db2.gz QZWBJAMBMISHKB-OAQYLSRUSA-N 1 2 484.604 2.761 40 0 JFABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@H+](CC(=O)Nc1cc(C)ccc1F)C2 ZINC000257296938 570137649 /nfs/dbraw/zinc/13/76/49/570137649.db2.gz RFCIFQFLOUUEHD-LPPUWEFUSA-N 1 2 466.557 2.873 40 0 JFABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@@H+](CC(=O)Nc1cc(C)ccc1F)C2 ZINC000257296938 570137650 /nfs/dbraw/zinc/13/76/50/570137650.db2.gz RFCIFQFLOUUEHD-LPPUWEFUSA-N 1 2 466.557 2.873 40 0 JFABLO Cc1cncc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257300972 570138782 /nfs/dbraw/zinc/13/87/82/570138782.db2.gz RWKZPFVEIXYYFO-DEOSSOPVSA-N 1 2 459.974 2.942 40 0 JFABLO Cc1cncc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257300972 570138783 /nfs/dbraw/zinc/13/87/83/570138783.db2.gz RWKZPFVEIXYYFO-DEOSSOPVSA-N 1 2 459.974 2.942 40 0 JFABLO CC(C)n1nccc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21 ZINC000257309671 570141292 /nfs/dbraw/zinc/14/12/92/570141292.db2.gz UBXASBBBJZUKCJ-IBGZPJMESA-N 1 2 464.574 2.955 40 0 JFABLO CC(C)n1nccc1NC(=O)C[N@H+]1CCC[C@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21 ZINC000257309671 570141294 /nfs/dbraw/zinc/14/12/94/570141294.db2.gz UBXASBBBJZUKCJ-IBGZPJMESA-N 1 2 464.574 2.955 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3nccn3n2)CC1 ZINC000257315326 570143057 /nfs/dbraw/zinc/14/30/57/570143057.db2.gz VAVMKHSERMEIOP-OAQYLSRUSA-N 1 2 463.582 2.925 40 0 JFABLO Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)n1 ZINC000257325728 570146079 /nfs/dbraw/zinc/14/60/79/570146079.db2.gz WUEANIXGAGLZKG-SANMLTNESA-N 1 2 467.614 2.756 40 0 JFABLO C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408587556 570208383 /nfs/dbraw/zinc/20/83/83/570208383.db2.gz BLICCEAGAIZCPA-SFHVURJKSA-N 1 2 481.574 2.580 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1 ZINC000408592201 570209387 /nfs/dbraw/zinc/20/93/87/570209387.db2.gz KOKOLUZTEQGVER-DXSBJVNVSA-N 1 2 483.634 2.954 40 0 JFABLO Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408592921 570209629 /nfs/dbraw/zinc/20/96/29/570209629.db2.gz MHMIATUVQGCZKB-JXMROGBWSA-N 1 2 471.623 2.918 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000001376025 194110578 /nfs/dbraw/zinc/11/05/78/194110578.db2.gz BKYSAWYCHWDWEV-NRFANRHFSA-N 1 2 452.515 2.500 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000001376025 194110581 /nfs/dbraw/zinc/11/05/81/194110581.db2.gz BKYSAWYCHWDWEV-NRFANRHFSA-N 1 2 452.515 2.500 40 0 JFABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057643163 195356625 /nfs/dbraw/zinc/35/66/25/195356625.db2.gz AMJPPLQMQANVLM-UHFFFAOYSA-N 1 2 450.518 2.703 40 0 JFABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057643163 195356627 /nfs/dbraw/zinc/35/66/27/195356627.db2.gz AMJPPLQMQANVLM-UHFFFAOYSA-N 1 2 450.518 2.703 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012466198 521284891 /nfs/dbraw/zinc/28/48/91/521284891.db2.gz MZGCCTQYOFRAMY-GTCCEBARSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012466198 521284896 /nfs/dbraw/zinc/28/48/96/521284896.db2.gz MZGCCTQYOFRAMY-GTCCEBARSA-N 1 2 452.559 2.914 40 0 JFABLO COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCC3)c(=O)[nH]c2cc1OC ZINC000006239538 523058906 /nfs/dbraw/zinc/05/89/06/523058906.db2.gz UQKYQUWLAYBIRY-JOCHJYFZSA-N 1 2 464.501 2.904 40 0 JFABLO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1Cl ZINC000016187588 525000683 /nfs/dbraw/zinc/00/06/83/525000683.db2.gz WRSRETZENXOGRC-RMKNXTFCSA-N 1 2 478.014 2.827 40 0 JFABLO Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000020460532 525177021 /nfs/dbraw/zinc/17/70/21/525177021.db2.gz WONSLFQCAHVPGV-UHFFFAOYSA-N 1 2 499.633 2.610 40 0 JFABLO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3CCN(C)CC3)c2)cc1 ZINC000020453137 525603909 /nfs/dbraw/zinc/60/39/09/525603909.db2.gz BIEFJMQZTRSGLF-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466332 526050474 /nfs/dbraw/zinc/05/04/74/526050474.db2.gz GIOPOJVLTPLIED-HFVUWPSASA-N 1 2 479.706 2.815 40 0 biogenic,in-vitro JFABLO CCC(C)(C)n1nnnc1CN(CC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000000926917 553863494 /nfs/dbraw/zinc/86/34/94/553863494.db2.gz JLXXXOVPGJBOCX-UHFFFAOYSA-N 1 2 467.618 2.611 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196995 554518867 /nfs/dbraw/zinc/51/88/67/554518867.db2.gz MZGCCTQYOFRAMY-DKZVUGQWSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196995 554518870 /nfs/dbraw/zinc/51/88/70/554518870.db2.gz MZGCCTQYOFRAMY-DKZVUGQWSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196975 554518911 /nfs/dbraw/zinc/51/89/11/554518911.db2.gz MZGCCTQYOFRAMY-XWFZLUIHSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196975 554518913 /nfs/dbraw/zinc/51/89/13/554518913.db2.gz MZGCCTQYOFRAMY-XWFZLUIHSA-N 1 2 452.559 2.914 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCC1)OCCO3 ZINC000006445509 554539648 /nfs/dbraw/zinc/53/96/48/554539648.db2.gz HZJBTKURCFHPLW-JOCHJYFZSA-N 1 2 462.485 2.658 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495483 555407763 /nfs/dbraw/zinc/40/77/63/555407763.db2.gz OFKDRUABGYQCHL-PZJWPPBQSA-N 1 2 468.558 2.518 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495483 555407769 /nfs/dbraw/zinc/40/77/69/555407769.db2.gz OFKDRUABGYQCHL-PZJWPPBQSA-N 1 2 468.558 2.518 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013496033 555410795 /nfs/dbraw/zinc/41/07/95/555410795.db2.gz KKLIAQJLLAVPMN-QFIPXVFZSA-N 1 2 466.542 2.890 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013496033 555410796 /nfs/dbraw/zinc/41/07/96/555410796.db2.gz KKLIAQJLLAVPMN-QFIPXVFZSA-N 1 2 466.542 2.890 40 0 JFABLO CC(C)[C@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498808 555425248 /nfs/dbraw/zinc/42/52/48/555425248.db2.gz KFBWITFUDJBVTO-HSZRJFAPSA-N 1 2 494.552 2.509 40 0 JFABLO CC(C)[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498808 555425250 /nfs/dbraw/zinc/42/52/50/555425250.db2.gz KFBWITFUDJBVTO-HSZRJFAPSA-N 1 2 494.552 2.509 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501061 555446918 /nfs/dbraw/zinc/44/69/18/555446918.db2.gz NSXKAYGOJVHDDI-GMAHTHKFSA-N 1 2 484.601 2.818 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501061 555446920 /nfs/dbraw/zinc/44/69/20/555446920.db2.gz NSXKAYGOJVHDDI-GMAHTHKFSA-N 1 2 484.601 2.818 40 0 JFABLO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000013714569 555591973 /nfs/dbraw/zinc/59/19/73/555591973.db2.gz SPVRMIXUQYCOLN-HXUWFJFHSA-N 1 2 494.013 2.958 40 0 JFABLO COc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(N(C)S(C)(=O)=O)cc1OC ZINC000022251447 555900621 /nfs/dbraw/zinc/90/06/21/555900621.db2.gz CFOKMAGVBPTGFB-DHZHZOJOSA-N 1 2 473.595 2.571 40 0 JFABLO COc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c(OC)c1OC ZINC000015675002 555933267 /nfs/dbraw/zinc/93/32/67/555933267.db2.gz FHNXXBJVTZOLQJ-CVEARBPZSA-N 1 2 455.467 2.799 40 0 biogenic,in-vitro JFABLO COc1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c(OC)c1OC ZINC000015675002 555933271 /nfs/dbraw/zinc/93/32/71/555933271.db2.gz FHNXXBJVTZOLQJ-CVEARBPZSA-N 1 2 455.467 2.799 40 0 biogenic,in-vitro JFABLO COCCn1nnnc1[C@H](c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000022928848 555980496 /nfs/dbraw/zinc/98/04/96/555980496.db2.gz GVTBKAILFKYIPA-QFIPXVFZSA-N 1 2 456.978 2.889 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1F)c1cccc(Cl)c1 ZINC000023511000 556076387 /nfs/dbraw/zinc/07/63/87/556076387.db2.gz WODZJSIZEZJAAS-UHFFFAOYSA-N 1 2 455.939 2.732 40 0 JFABLO COc1cc2cc(C[N@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000013033547 556232073 /nfs/dbraw/zinc/23/20/73/556232073.db2.gz XYMOFHYDWBYYNS-LJQANCHMSA-N 1 2 468.558 2.656 40 0 JFABLO COc1cc2cc(C[N@@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000013033547 556232077 /nfs/dbraw/zinc/23/20/77/556232077.db2.gz XYMOFHYDWBYYNS-LJQANCHMSA-N 1 2 468.558 2.656 40 0 JFABLO c1c(CC2(NCc3cccc4c3OCO4)COC2)noc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000067898448 560049947 /nfs/dbraw/zinc/04/99/47/560049947.db2.gz UXDUIVPWMKAQEM-UHFFFAOYSA-N 1 2 462.550 2.827 40 0 biogenic,in-vitro JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@H]2C[C@@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000008614382 569592083 /nfs/dbraw/zinc/59/20/83/569592083.db2.gz QBZQSENKKXVNNZ-FKSFPIODSA-N 1 2 498.576 2.811 40 0 JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@H]2C[C@@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000008614382 569592085 /nfs/dbraw/zinc/59/20/85/569592085.db2.gz QBZQSENKKXVNNZ-FKSFPIODSA-N 1 2 498.576 2.811 40 0 JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000061895083 569609175 /nfs/dbraw/zinc/60/91/75/569609175.db2.gz QBZQSENKKXVNNZ-GVAUCJRUSA-N 1 2 498.576 2.811 40 0 JFABLO COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@@H](OC(=O)CC(C)=O)[C@H]1OC ZINC000061895083 569609176 /nfs/dbraw/zinc/60/91/76/569609176.db2.gz QBZQSENKKXVNNZ-GVAUCJRUSA-N 1 2 498.576 2.811 40 0 JFABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000033937149 569638442 /nfs/dbraw/zinc/63/84/42/569638442.db2.gz BMSVTIBRIMWQGY-ZVDOUQERSA-N 1 2 496.568 2.555 40 0 JFABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000033937149 569638443 /nfs/dbraw/zinc/63/84/43/569638443.db2.gz BMSVTIBRIMWQGY-ZVDOUQERSA-N 1 2 496.568 2.555 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000033937378 569639146 /nfs/dbraw/zinc/63/91/46/569639146.db2.gz NSXKAYGOJVHDDI-GGAORHGYSA-N 1 2 484.601 2.818 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000033937378 569639147 /nfs/dbraw/zinc/63/91/47/569639147.db2.gz NSXKAYGOJVHDDI-GGAORHGYSA-N 1 2 484.601 2.818 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000100210181 569755425 /nfs/dbraw/zinc/75/54/25/569755425.db2.gz HYBOVSJRJVUKAN-ZLAJIECUSA-N 1 2 485.418 2.865 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000100210181 569755426 /nfs/dbraw/zinc/75/54/26/569755426.db2.gz HYBOVSJRJVUKAN-ZLAJIECUSA-N 1 2 485.418 2.865 40 0 JFABLO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000101452052 569797779 /nfs/dbraw/zinc/79/77/79/569797779.db2.gz WVCLOWQJSRKPPN-MSZDEVHKSA-N 1 2 495.963 2.633 40 0 JFABLO CCOC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000101452052 569797780 /nfs/dbraw/zinc/79/77/80/569797780.db2.gz WVCLOWQJSRKPPN-MSZDEVHKSA-N 1 2 495.963 2.633 40 0 JFABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000222926720 569894584 /nfs/dbraw/zinc/89/45/84/569894584.db2.gz PVUJXOFECSOGTR-SFHVURJKSA-N 1 2 461.965 2.887 40 0 JFABLO COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223165579 569901671 /nfs/dbraw/zinc/90/16/71/569901671.db2.gz ZEQGMZGIZUREMG-BJKOFHAPSA-N 1 2 491.617 2.964 40 0 JFABLO CC(C)c1ccccc1OCCNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000223799074 569923706 /nfs/dbraw/zinc/92/37/06/569923706.db2.gz CSNDOEKADVNBEE-UHFFFAOYSA-N 1 2 459.612 2.696 40 0 JFABLO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000223988337 569929610 /nfs/dbraw/zinc/92/96/10/569929610.db2.gz LCQRBYZQVDLSRF-JXMROGBWSA-N 1 2 471.623 2.736 40 0 JFABLO CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408594406 569965510 /nfs/dbraw/zinc/96/55/10/569965510.db2.gz QJAGIAAWMSDOAS-RMKNXTFCSA-N 1 2 471.623 2.857 40 0 JFABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000408615343 569974707 /nfs/dbraw/zinc/97/47/07/569974707.db2.gz PEUVCMGNQXCRMT-UHFFFAOYSA-N 1 2 472.567 2.611 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(F)cc1 ZINC000408625691 569980304 /nfs/dbraw/zinc/98/03/04/569980304.db2.gz WUEYQBBKVJWQTG-UHFFFAOYSA-N 1 2 460.531 2.741 40 0 JFABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2Cc3ccccc3C2)cc(N2CCCCCC2)n1 ZINC000225904952 570026768 /nfs/dbraw/zinc/02/67/68/570026768.db2.gz DLZFAQUWNQXFOS-UHFFFAOYSA-N 1 2 481.670 2.996 40 0 JFABLO CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225903988 570026776 /nfs/dbraw/zinc/02/67/76/570026776.db2.gz JILQDRKRQWUOIB-UHFFFAOYSA-N 1 2 461.680 2.568 40 0 JFABLO C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904339 570026794 /nfs/dbraw/zinc/02/67/94/570026794.db2.gz OSFLXQZPAGOHKF-IBGZPJMESA-N 1 2 481.670 2.852 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245229677 570056179 /nfs/dbraw/zinc/05/61/79/570056179.db2.gz CXLBCXITWVXHHO-ISJRUSPKSA-N 1 2 488.587 2.634 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230378 570056470 /nfs/dbraw/zinc/05/64/70/570056470.db2.gz QGKJXAMFYPSPLC-BTKWVRSESA-N 1 2 496.585 2.881 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500433 570101792 /nfs/dbraw/zinc/10/17/92/570101792.db2.gz NTLSGMDWYIJVTL-WOJBJXKFSA-N 1 2 468.558 2.931 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500433 570101794 /nfs/dbraw/zinc/10/17/94/570101794.db2.gz NTLSGMDWYIJVTL-WOJBJXKFSA-N 1 2 468.558 2.931 40 0 JFABLO COc1ccc(C(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000409051213 570109948 /nfs/dbraw/zinc/10/99/48/570109948.db2.gz JGUGVDMMCPVVGF-UHFFFAOYSA-N 1 2 465.550 2.621 40 0 JFABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N[C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257216643 570113176 /nfs/dbraw/zinc/11/31/76/570113176.db2.gz CVMRBUAGHQYVOT-JLMWRMLUSA-N 1 2 476.585 2.933 40 0 JFABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)CCCC(=O)N2CCNC(=O)C2(C)C)n1 ZINC000257222581 570114836 /nfs/dbraw/zinc/11/48/36/570114836.db2.gz DTVRDXAIHCYWEM-HXUWFJFHSA-N 1 2 480.613 2.962 40 0 JFABLO CCn1cc(NC(=O)C[N@@H+]2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)c(C)n1 ZINC000257227317 570116273 /nfs/dbraw/zinc/11/62/73/570116273.db2.gz FOSFBBPPJHIZLR-GHTZIAJQSA-N 1 2 469.586 2.794 40 0 JFABLO CCn1cc(NC(=O)C[N@H+]2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)c(C)n1 ZINC000257227317 570116274 /nfs/dbraw/zinc/11/62/74/570116274.db2.gz FOSFBBPPJHIZLR-GHTZIAJQSA-N 1 2 469.586 2.794 40 0 JFABLO Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[NH+]2CCN(c3ccccc3)CC2)on1 ZINC000257228001 570116417 /nfs/dbraw/zinc/11/64/17/570116417.db2.gz FRXYUUBYCALYTE-SDZTWWDVSA-N 1 2 480.540 2.624 40 0 JFABLO CO[C@H]1c2c(O)c(C(=O)NCCNc3cccc[nH+]3)ccc2O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@@]21O ZINC000257280097 570132739 /nfs/dbraw/zinc/13/27/39/570132739.db2.gz OJKREZTZCKAKGS-WQTRVTEISA-N 1 2 453.539 2.875 40 0 JFABLO Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[NH+]2CCN(c3ccccc3)CC2)no1 ZINC000257294681 570136776 /nfs/dbraw/zinc/13/67/76/570136776.db2.gz QVGOJWOJOWKCKW-VGCGRUFVSA-N 1 2 480.540 2.624 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CC[N@@H+]2C)c1 ZINC000257327608 570146779 /nfs/dbraw/zinc/14/67/79/570146779.db2.gz XCAQTTOQAOUAIZ-XMMPIXPASA-N 1 2 474.609 2.835 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CC[N@H+]2C)c1 ZINC000257327608 570146780 /nfs/dbraw/zinc/14/67/80/570146780.db2.gz XCAQTTOQAOUAIZ-XMMPIXPASA-N 1 2 474.609 2.835 40 0 JFABLO CCc1nc(NC(=O)C[N@@H+]2C[C@]3(NC(C)=O)CN(C(C)=O)CC[C@@H]3[C@H]2c2ccccc2)sc1C ZINC000257328161 570146924 /nfs/dbraw/zinc/14/69/24/570146924.db2.gz XEKUYXNJYPXNHD-QFZRFWILSA-N 1 2 483.638 2.753 40 0 JFABLO CCc1nc(NC(=O)C[N@H+]2C[C@]3(NC(C)=O)CN(C(C)=O)CC[C@@H]3[C@H]2c2ccccc2)sc1C ZINC000257328161 570146925 /nfs/dbraw/zinc/14/69/25/570146925.db2.gz XEKUYXNJYPXNHD-QFZRFWILSA-N 1 2 483.638 2.753 40 0 JFABLO COc1cc(OC)c([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261364293 570168380 /nfs/dbraw/zinc/16/83/80/570168380.db2.gz KMQCAMNOZQDKTA-OAQYLSRUSA-O 1 2 455.516 2.798 40 0 JFABLO C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408592140 570209347 /nfs/dbraw/zinc/20/93/47/570209347.db2.gz KFTHULXRXLZQPH-KRZKXXONSA-N 1 2 492.439 2.974 40 0 JFABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000408592818 570209560 /nfs/dbraw/zinc/20/95/60/570209560.db2.gz LYYDYTJBGDVOHU-JRMCHAMMSA-N 1 2 457.596 2.528 40 0 JFABLO CCCn1c[nH+]c2c1CN(S(=O)(=O)c1cccc3c1cccc3N(C)C)[C@H](C(=O)OC)C2 ZINC000012530318 291482919 /nfs/dbraw/zinc/48/29/19/291482919.db2.gz HKWHYTWLKSMZSH-FQEVSTJZSA-N 1 2 456.568 2.801 40 0 biogenic,in-vitro JFABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 ZINC000020674104 195199031 /nfs/dbraw/zinc/19/90/31/195199031.db2.gz QUVGPILAUHLEPG-SFHVURJKSA-N 1 2 460.494 2.752 40 0 JFABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641328 195355486 /nfs/dbraw/zinc/35/54/86/195355486.db2.gz VKNZMVNKWCGSIE-HXUWFJFHSA-N 1 2 468.558 2.737 40 0 JFABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641328 195355488 /nfs/dbraw/zinc/35/54/88/195355488.db2.gz VKNZMVNKWCGSIE-HXUWFJFHSA-N 1 2 468.558 2.737 40 0 JFABLO CC(C)NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2C[NH+]2CCOCC2)c1=O ZINC000020503627 519711027 /nfs/dbraw/zinc/71/10/27/519711027.db2.gz MRLOHELIPFPPSA-PZJWPPBQSA-N 1 2 450.583 2.885 40 0 biogenic,in-vitro JFABLO CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000016692178 521184816 /nfs/dbraw/zinc/18/48/16/521184816.db2.gz OKFUIDWUTICVMA-DHZHZOJOSA-N 1 2 471.623 2.872 40 0 JFABLO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000016227624 523646235 /nfs/dbraw/zinc/64/62/35/523646235.db2.gz RESULJYMHAHJJY-JXMROGBWSA-N 1 2 469.607 2.951 40 0 JFABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCCCC2)cc1 ZINC000006239859 524268890 /nfs/dbraw/zinc/26/88/90/524268890.db2.gz SSIWZSDBTYHQQF-QHCPKHFHSA-N 1 2 474.521 2.876 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc(Br)cc1 ZINC000020492907 525152219 /nfs/dbraw/zinc/15/22/19/525152219.db2.gz LXNORKOROKPIFN-UHFFFAOYSA-N 1 2 463.357 2.717 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](CCc1ccccc1)Cc1nnnn1C[C@@H]1CCCO1)OCO3 ZINC000020109425 527443599 /nfs/dbraw/zinc/44/35/99/527443599.db2.gz ZVJVNSZHSNKLLR-NRFANRHFSA-N 1 2 488.548 2.667 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](CCc1ccccc1)Cc1nnnn1C[C@@H]1CCCO1)OCO3 ZINC000020109425 527443607 /nfs/dbraw/zinc/44/36/07/527443607.db2.gz ZVJVNSZHSNKLLR-NRFANRHFSA-N 1 2 488.548 2.667 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)Nc1ccccc1)OCCO3 ZINC000000891206 553828630 /nfs/dbraw/zinc/82/86/30/553828630.db2.gz OFCVJGNOONMXHJ-UHFFFAOYSA-N 1 2 480.590 2.831 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000000926671 553863055 /nfs/dbraw/zinc/86/30/55/553863055.db2.gz FNEVNAOMHQHWKK-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000000926671 553863056 /nfs/dbraw/zinc/86/30/56/553863056.db2.gz FNEVNAOMHQHWKK-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000926876 553863446 /nfs/dbraw/zinc/86/34/46/553863446.db2.gz ODCBOBUSVSPDGT-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000926876 553863447 /nfs/dbraw/zinc/86/34/47/553863447.db2.gz ODCBOBUSVSPDGT-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCCCC1)OCCO3 ZINC000008752226 554653914 /nfs/dbraw/zinc/65/39/14/554653914.db2.gz XXLFWQIECRDDGJ-VGSWGCGISA-N 1 2 466.542 2.843 40 0 JFABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013496039 555410829 /nfs/dbraw/zinc/41/08/29/555410829.db2.gz QZLQOJYFXFPJBJ-JOCHJYFZSA-N 1 2 490.564 2.822 40 0 JFABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013496039 555410831 /nfs/dbraw/zinc/41/08/31/555410831.db2.gz QZLQOJYFXFPJBJ-JOCHJYFZSA-N 1 2 490.564 2.822 40 0 JFABLO CC(C)[C@H](c1nnnn1C1CCCCC1)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498796 555424690 /nfs/dbraw/zinc/42/46/90/555424690.db2.gz XQQCAIGGOIFSIE-HSZRJFAPSA-N 1 2 482.585 2.983 40 0 JFABLO CC(C)[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498796 555424691 /nfs/dbraw/zinc/42/46/91/555424691.db2.gz XQQCAIGGOIFSIE-HSZRJFAPSA-N 1 2 482.585 2.983 40 0 JFABLO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498803 555424778 /nfs/dbraw/zinc/42/47/78/555424778.db2.gz XUVNKGOCHXGWJP-QHCPKHFHSA-N 1 2 482.585 2.983 40 0 JFABLO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498803 555424780 /nfs/dbraw/zinc/42/47/80/555424780.db2.gz XUVNKGOCHXGWJP-QHCPKHFHSA-N 1 2 482.585 2.983 40 0 JFABLO Cc1cc2cc(C[N@@H+](CCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498936 555426444 /nfs/dbraw/zinc/42/64/44/555426444.db2.gz VUQFJRBEGQZEJL-RBBKRZOGSA-N 1 2 454.575 2.502 40 0 JFABLO Cc1cc2cc(C[N@H+](CCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498936 555426448 /nfs/dbraw/zinc/42/64/48/555426448.db2.gz VUQFJRBEGQZEJL-RBBKRZOGSA-N 1 2 454.575 2.502 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)Nc1ccccc1)OCO3 ZINC000019940462 555558461 /nfs/dbraw/zinc/55/84/61/555558461.db2.gz PXZLDDYVSURCMF-UHFFFAOYSA-N 1 2 466.563 2.788 40 0 JFABLO C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020098160 555632983 /nfs/dbraw/zinc/63/29/83/555632983.db2.gz DQMISPDRRLOTEF-FQEVSTJZSA-N 1 2 477.652 2.756 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150771 555667448 /nfs/dbraw/zinc/66/74/48/555667448.db2.gz CXLBCXITWVXHHO-RTXPOLOASA-N 1 2 488.587 2.634 40 0 JFABLO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022232827 555892497 /nfs/dbraw/zinc/89/24/97/555892497.db2.gz WKWHZLGFADURLP-UHFFFAOYSA-N 1 2 460.531 2.574 40 0 JFABLO COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1Cl ZINC000022246817 555896916 /nfs/dbraw/zinc/89/69/16/555896916.db2.gz CVFORPKOEXUBOQ-HXUWFJFHSA-N 1 2 476.986 2.641 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000012375021 555962159 /nfs/dbraw/zinc/96/21/59/555962159.db2.gz HYBOVSJRJVUKAN-YMYXXHFHSA-N 1 2 485.418 2.865 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000012375021 555962160 /nfs/dbraw/zinc/96/21/60/555962160.db2.gz HYBOVSJRJVUKAN-YMYXXHFHSA-N 1 2 485.418 2.865 40 0 JFABLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497914 555990859 /nfs/dbraw/zinc/99/08/59/555990859.db2.gz SXLYGBGVPSJFHR-MSZDEVHKSA-N 1 2 480.517 2.716 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000030883677 556387028 /nfs/dbraw/zinc/38/70/28/556387028.db2.gz RFUIMCCCZSTNTK-ZQALBEJHSA-N 1 2 485.669 2.693 40 0 biogenic,in-vitro JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000030883671 556387060 /nfs/dbraw/zinc/38/70/60/556387060.db2.gz RFUIMCCCZSTNTK-CCIZZTQPSA-N 1 2 485.669 2.693 40 0 biogenic,in-vitro JFABLO CC(C)[C@@H](c1nnnn1Cc1ccccc1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000008586211 562940842 /nfs/dbraw/zinc/94/08/42/562940842.db2.gz RDSGOKFDFSFIQW-DEOSSOPVSA-N 1 2 490.564 2.873 40 0 JFABLO CC(C)[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000008586211 562940844 /nfs/dbraw/zinc/94/08/44/562940844.db2.gz RDSGOKFDFSFIQW-DEOSSOPVSA-N 1 2 490.564 2.873 40 0 JFABLO CSc1ccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000059623411 569607226 /nfs/dbraw/zinc/60/72/26/569607226.db2.gz CPQFQXWXUNEHCC-QFIPXVFZSA-N 1 2 463.611 2.634 40 0 JFABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937375 569639132 /nfs/dbraw/zinc/63/91/32/569639132.db2.gz JIAFFONCMGSOOU-IFMALSPDSA-N 1 2 454.575 2.728 40 0 JFABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937375 569639133 /nfs/dbraw/zinc/63/91/33/569639133.db2.gz JIAFFONCMGSOOU-IFMALSPDSA-N 1 2 454.575 2.728 40 0 JFABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000035829934 569713159 /nfs/dbraw/zinc/71/31/59/569713159.db2.gz VWQFHLSYXDDIMQ-FLFXDLLNSA-N 1 2 465.893 2.558 40 0 JFABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000035829934 569713161 /nfs/dbraw/zinc/71/31/61/569713161.db2.gz VWQFHLSYXDDIMQ-FLFXDLLNSA-N 1 2 465.893 2.558 40 0 JFABLO O=C1C[C@H](c2cccc(Cl)c2)Cc2c1cnc1nc(NCC[NH+]3CCOCC3)[nH]c(=O)c12 ZINC000038829511 569808427 /nfs/dbraw/zinc/80/84/27/569808427.db2.gz JTIONIYMNBQTNC-OAHLLOKOSA-N 1 2 453.930 2.628 40 0 JFABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1cc(C)ccc1OC ZINC000039986069 569813143 /nfs/dbraw/zinc/81/31/43/569813143.db2.gz MTYXQNNOBVWEJV-DHZHZOJOSA-N 1 2 471.623 2.872 40 0 JFABLO COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223165333 569901693 /nfs/dbraw/zinc/90/16/93/569901693.db2.gz ITUGTMKNLXJXJG-BJKOFHAPSA-N 1 2 491.617 2.964 40 0 JFABLO Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000223391896 569909665 /nfs/dbraw/zinc/90/96/65/569909665.db2.gz GTSSZMVBOVCPAC-UHFFFAOYSA-N 1 2 457.596 2.618 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)c2)CC1 ZINC000223650477 569918906 /nfs/dbraw/zinc/91/89/06/569918906.db2.gz FDKKUNCGMYLZEI-UHFFFAOYSA-N 1 2 459.612 2.729 40 0 JFABLO Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000224032794 569931288 /nfs/dbraw/zinc/93/12/88/569931288.db2.gz RZNAKRXQXNCYSG-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)OCCO2 ZINC000224528956 569947332 /nfs/dbraw/zinc/94/73/32/569947332.db2.gz FWZBEUJRBNLRGZ-UHFFFAOYSA-N 1 2 470.551 2.506 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCC[NH+]1CCOCC1 ZINC000408593668 569965055 /nfs/dbraw/zinc/96/50/55/569965055.db2.gz NSNTUFUKKNAFNZ-UHFFFAOYSA-N 1 2 488.393 2.621 40 0 JFABLO CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)ccc21 ZINC000225114241 569975764 /nfs/dbraw/zinc/97/57/64/569975764.db2.gz GLCBERKQNYPDSH-UHFFFAOYSA-N 1 2 495.026 2.925 40 0 JFABLO CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3Cl)ccc21 ZINC000225114349 569975776 /nfs/dbraw/zinc/97/57/76/569975776.db2.gz ONNCIPRGFGIDAM-UHFFFAOYSA-N 1 2 495.026 2.925 40 0 JFABLO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)cc1C ZINC000408621524 569978317 /nfs/dbraw/zinc/97/83/17/569978317.db2.gz NIAIDBWJMUOVBH-UHFFFAOYSA-N 1 2 470.595 2.988 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(Cl)cc2)cc1 ZINC000408626475 569980693 /nfs/dbraw/zinc/98/06/93/569980693.db2.gz XIHONIZLKQKEIU-UHFFFAOYSA-N 1 2 462.959 2.947 40 0 JFABLO CCOc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000408696683 570018792 /nfs/dbraw/zinc/01/87/92/570018792.db2.gz DMKKQRMECQPBEY-UHFFFAOYSA-N 1 2 457.596 2.828 40 0 JFABLO C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904675 570026738 /nfs/dbraw/zinc/02/67/38/570026738.db2.gz QNDODKRXXJEXMG-WOJBJXKFSA-N 1 2 475.707 2.958 40 0 JFABLO COc1cccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253405566 570097096 /nfs/dbraw/zinc/09/70/96/570097096.db2.gz SPZGOAPJIAYFNX-RSEQLOHWSA-N 1 2 491.588 2.634 40 0 JFABLO COc1cccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253405566 570097098 /nfs/dbraw/zinc/09/70/98/570097098.db2.gz SPZGOAPJIAYFNX-RSEQLOHWSA-N 1 2 491.588 2.634 40 0 JFABLO C[NH+]1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccn[nH]3)CC2)CC1 ZINC000257199850 570107667 /nfs/dbraw/zinc/10/76/67/570107667.db2.gz ABAUBTBHBORTQI-UHFFFAOYSA-N 1 2 459.978 2.529 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3n[nH]cc32)C1 ZINC000257260616 570126599 /nfs/dbraw/zinc/12/65/99/570126599.db2.gz LDQGFWLCJCXCMJ-HXUWFJFHSA-N 1 2 464.566 2.605 40 0 JFABLO CC(C)Cc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 ZINC000257278709 570132303 /nfs/dbraw/zinc/13/23/03/570132303.db2.gz ODIDRLSVLMLDGS-DHIUTWEWSA-N 1 2 459.550 2.733 40 0 JFABLO CC1(C)CC2(CN1S(C)(=O)=O)CC[NH+](CC(=O)Nc1nc3ccc(F)cc3s1)CC2 ZINC000257284891 570134043 /nfs/dbraw/zinc/13/40/43/570134043.db2.gz PESVWZQVGHODOE-UHFFFAOYSA-N 1 2 454.593 2.900 40 0 JFABLO CC(C)n1nccc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21 ZINC000257309672 570141346 /nfs/dbraw/zinc/14/13/46/570141346.db2.gz UBXASBBBJZUKCJ-LJQANCHMSA-N 1 2 464.574 2.955 40 0 JFABLO CC(C)n1nccc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21 ZINC000257309672 570141347 /nfs/dbraw/zinc/14/13/47/570141347.db2.gz UBXASBBBJZUKCJ-LJQANCHMSA-N 1 2 464.574 2.955 40 0 JFABLO O=C(C[N@H+]1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2)NCCc1nc2ccccc2[nH]1 ZINC000257321473 570144759 /nfs/dbraw/zinc/14/47/59/570144759.db2.gz WBVMANWCXFYBPP-SSOJOUAXSA-N 1 2 467.520 2.638 40 0 JFABLO O=C(C[N@@H+]1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2)NCCc1nc2ccccc2[nH]1 ZINC000257321473 570144760 /nfs/dbraw/zinc/14/47/60/570144760.db2.gz WBVMANWCXFYBPP-SSOJOUAXSA-N 1 2 467.520 2.638 40 0 JFABLO Cn1c(CNC(=O)C[N@@H+]2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)CCCC(=O)N3)nc2ccccc21 ZINC000257336129 570149283 /nfs/dbraw/zinc/14/92/83/570149283.db2.gz YNIIYFWBPHKZKQ-SSOJOUAXSA-N 1 2 467.520 2.606 40 0 JFABLO Cn1c(CNC(=O)C[N@H+]2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)CCCC(=O)N3)nc2ccccc21 ZINC000257336129 570149285 /nfs/dbraw/zinc/14/92/85/570149285.db2.gz YNIIYFWBPHKZKQ-SSOJOUAXSA-N 1 2 467.520 2.606 40 0 JFABLO C[C@@H]1CCCCN1c1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000260735242 570155708 /nfs/dbraw/zinc/15/57/08/570155708.db2.gz GEZAQEZKWRLIJU-RBUKOAKNSA-N 1 2 461.680 2.710 40 0 JFABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1CCC[NH+]1CCOCC1 ZINC000260926905 570164788 /nfs/dbraw/zinc/16/47/88/570164788.db2.gz WWNPZXYZNBTLPS-PTUXOGIPSA-N 1 2 455.628 2.757 40 0 JFABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000408559058 570199436 /nfs/dbraw/zinc/19/94/36/570199436.db2.gz UEZURSOGKJQZSB-UHFFFAOYSA-N 1 2 458.367 2.947 40 0 JFABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccc(F)cc1 ZINC000408576403 570205885 /nfs/dbraw/zinc/20/58/85/570205885.db2.gz GXLCCSFLPGEMKK-SFHVURJKSA-N 1 2 479.512 2.599 40 0 JFABLO O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408587775 570208478 /nfs/dbraw/zinc/20/84/78/570208478.db2.gz CEHFKMNRZUPJIA-GULCCPCXSA-N 1 2 453.608 2.945 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCC[NH+]1CCOCC1 ZINC000408593110 570209627 /nfs/dbraw/zinc/20/96/27/570209627.db2.gz MKOPWWRNEXMEEH-UHFFFAOYSA-N 1 2 488.393 2.621 40 0 JFABLO COc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000001353723 194100226 /nfs/dbraw/zinc/10/02/26/194100226.db2.gz MCBBBQGJTADRBR-QHCPKHFHSA-N 1 2 464.570 2.528 40 0 JFABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589514 195351313 /nfs/dbraw/zinc/35/13/13/195351313.db2.gz TXSBTMJPJVAOGD-DEOSSOPVSA-N 1 2 474.565 2.680 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594831 195352006 /nfs/dbraw/zinc/35/20/06/195352006.db2.gz SMJJUDZGFDZAHF-JOCHJYFZSA-N 1 2 452.559 2.965 40 0 JFABLO CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2[NH+]=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21 ZINC000008636300 523337448 /nfs/dbraw/zinc/33/74/48/523337448.db2.gz RZQOTBSRYKSYCM-MFKCLSPESA-N 1 2 477.590 2.525 40 0 biogenic,in-vitro JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466329 526052108 /nfs/dbraw/zinc/05/21/08/526052108.db2.gz GIOPOJVLTPLIED-MJBMUZESSA-N 1 2 479.706 2.815 40 0 biogenic,in-vitro JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000927268 553864155 /nfs/dbraw/zinc/86/41/55/553864155.db2.gz XUGDASWMZUNBPO-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000927268 553864157 /nfs/dbraw/zinc/86/41/57/553864157.db2.gz XUGDASWMZUNBPO-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]2CCCC2)cc1 ZINC000006239853 554521010 /nfs/dbraw/zinc/52/10/10/554521010.db2.gz IYRNANQNSPHEBN-QHCPKHFHSA-N 1 2 474.521 2.528 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013496034 555410853 /nfs/dbraw/zinc/41/08/53/555410853.db2.gz KKLIAQJLLAVPMN-JOCHJYFZSA-N 1 2 466.542 2.890 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013496034 555410854 /nfs/dbraw/zinc/41/08/54/555410854.db2.gz KKLIAQJLLAVPMN-JOCHJYFZSA-N 1 2 466.542 2.890 40 0 JFABLO Cc1cc2cc(C[N@@H+](CCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498937 555426288 /nfs/dbraw/zinc/42/62/88/555426288.db2.gz VUQFJRBEGQZEJL-UNMCSNQZSA-N 1 2 454.575 2.502 40 0 JFABLO Cc1cc2cc(C[N@H+](CCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498937 555426289 /nfs/dbraw/zinc/42/62/89/555426289.db2.gz VUQFJRBEGQZEJL-UNMCSNQZSA-N 1 2 454.575 2.502 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500554 555441406 /nfs/dbraw/zinc/44/14/06/555441406.db2.gz KJZBLCAHNHMBSH-RBBKRZOGSA-N 1 2 454.575 2.584 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500554 555441408 /nfs/dbraw/zinc/44/14/08/555441408.db2.gz KJZBLCAHNHMBSH-RBBKRZOGSA-N 1 2 454.575 2.584 40 0 JFABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000013556753 555494102 /nfs/dbraw/zinc/49/41/02/555494102.db2.gz BVKRTTOMLDXDKQ-UHFFFAOYSA-N 1 2 496.589 2.797 40 0 JFABLO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000013716470 555593858 /nfs/dbraw/zinc/59/38/58/555593858.db2.gz PMOVZZGINZWPEV-JOCHJYFZSA-N 1 2 487.622 2.921 40 0 JFABLO CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)s1 ZINC000020098273 555632929 /nfs/dbraw/zinc/63/29/29/555632929.db2.gz COSBMASZTZGDNP-UHFFFAOYSA-N 1 2 471.608 2.859 40 0 aggregator JFABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157521 555638573 /nfs/dbraw/zinc/63/85/73/555638573.db2.gz XKNMFHHDWSQDOX-RTWAWAEBSA-N 1 2 470.957 2.877 40 0 JFABLO COc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000020109235 555645297 /nfs/dbraw/zinc/64/52/97/555645297.db2.gz JWEZTCOJQUVNLT-UHFFFAOYSA-N 1 2 496.564 2.920 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150769 555667427 /nfs/dbraw/zinc/66/74/27/555667427.db2.gz CXLBCXITWVXHHO-KEXUJGGDSA-N 1 2 488.587 2.634 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)cc1 ZINC000015135271 555879814 /nfs/dbraw/zinc/87/98/14/555879814.db2.gz HFLIHOBCMBJYET-UHFFFAOYSA-N 1 2 471.623 2.544 40 0 JFABLO Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000022246573 555896727 /nfs/dbraw/zinc/89/67/27/555896727.db2.gz CDMNJWKXIFFYBO-QFIPXVFZSA-N 1 2 454.596 2.904 40 0 JFABLO C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 ZINC000022934878 555987485 /nfs/dbraw/zinc/98/74/85/555987485.db2.gz XANJFTUAWCVMFR-UHFFFAOYSA-N 1 2 450.992 2.508 40 0 JFABLO CN1CC[NH+](CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 ZINC000022934878 555987486 /nfs/dbraw/zinc/98/74/86/555987486.db2.gz XANJFTUAWCVMFR-UHFFFAOYSA-N 1 2 450.992 2.508 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064938 556263322 /nfs/dbraw/zinc/26/33/22/556263322.db2.gz YTMFZPDRPPWYBJ-SIKLNZKXSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064938 556263325 /nfs/dbraw/zinc/26/33/25/556263325.db2.gz YTMFZPDRPPWYBJ-SIKLNZKXSA-N 1 2 454.575 2.646 40 0 JFABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1Cl ZINC000019823352 556393334 /nfs/dbraw/zinc/39/33/34/556393334.db2.gz PPIKDWGRNRXFOW-LJQANCHMSA-N 1 2 479.046 2.678 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCCC1)OCCO3 ZINC000008677427 562950705 /nfs/dbraw/zinc/95/07/05/562950705.db2.gz XXLFWQIECRDDGJ-JTSKRJEESA-N 1 2 466.542 2.843 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 ZINC000033821731 569635591 /nfs/dbraw/zinc/63/55/91/569635591.db2.gz UKUSYJSWBBJTPI-GFTAFNIFSA-N 1 2 479.920 2.948 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 ZINC000033821731 569635593 /nfs/dbraw/zinc/63/55/93/569635593.db2.gz UKUSYJSWBBJTPI-GFTAFNIFSA-N 1 2 479.920 2.948 40 0 JFABLO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035833315 569713229 /nfs/dbraw/zinc/71/32/29/569713229.db2.gz DFFMFVYYJCWRFH-CROMWVBPSA-N 1 2 466.335 2.876 40 0 JFABLO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000035833315 569713231 /nfs/dbraw/zinc/71/32/31/569713231.db2.gz DFFMFVYYJCWRFH-CROMWVBPSA-N 1 2 466.335 2.876 40 0 JFABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000095202038 569722098 /nfs/dbraw/zinc/72/20/98/569722098.db2.gz WTMHGSFINLFDLX-OAQYLSRUSA-N 1 2 494.527 2.766 40 0 JFABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000095202038 569722099 /nfs/dbraw/zinc/72/20/99/569722099.db2.gz WTMHGSFINLFDLX-OAQYLSRUSA-N 1 2 494.527 2.766 40 0 JFABLO C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc2c(c1)OCCO2 ZINC000222723162 569889573 /nfs/dbraw/zinc/88/95/73/569889573.db2.gz FNAPCHXKEMEGQJ-OAHLLOKOSA-N 1 2 479.986 2.538 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl ZINC000222881933 569893489 /nfs/dbraw/zinc/89/34/89/569893489.db2.gz LMSWGSDRRNKSFV-GOSISDBHSA-N 1 2 477.964 2.724 40 0 JFABLO COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223165780 569901688 /nfs/dbraw/zinc/90/16/88/569901688.db2.gz UYIBWZMJSBJVQO-RPWUZVMVSA-N 1 2 491.617 2.964 40 0 JFABLO COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223165461 569901733 /nfs/dbraw/zinc/90/17/33/569901733.db2.gz ZEQGMZGIZUREMG-DNQXCXABSA-N 1 2 491.617 2.964 40 0 JFABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1CCC[NH+]1CCOCC1 ZINC000223178019 569902202 /nfs/dbraw/zinc/90/22/02/569902202.db2.gz WWNPZXYZNBTLPS-VJBMBRPKSA-N 1 2 455.628 2.757 40 0 JFABLO CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223270332 569905594 /nfs/dbraw/zinc/90/55/94/569905594.db2.gz WTIPGZOGOYWTPB-RUZDIDTESA-N 1 2 467.610 2.884 40 0 JFABLO C[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000223741916 569921810 /nfs/dbraw/zinc/92/18/10/569921810.db2.gz YNCFWWCAEWWNAN-AHKGRUIUSA-N 1 2 463.550 2.977 40 0 JFABLO Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000224098734 569933144 /nfs/dbraw/zinc/93/31/44/569933144.db2.gz IMIFRNYBAPUFTL-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000224140627 569934348 /nfs/dbraw/zinc/93/43/48/569934348.db2.gz ZGYCOBKDAROPHJ-JRMCHAMMSA-N 1 2 457.596 2.707 40 0 JFABLO Cc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224613765 569950793 /nfs/dbraw/zinc/95/07/93/569950793.db2.gz NEJIZKHKZKGWEY-UHFFFAOYSA-N 1 2 457.596 2.827 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2cccc(Cl)c2)cc1 ZINC000408617118 569976050 /nfs/dbraw/zinc/97/60/50/569976050.db2.gz HSBDHNPWGBSDIN-UHFFFAOYSA-N 1 2 462.959 2.947 40 0 JFABLO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408617238 569976061 /nfs/dbraw/zinc/97/60/61/569976061.db2.gz CHCJMCIAYYQPCN-JRMCHAMMSA-N 1 2 457.596 2.610 40 0 JFABLO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408617239 569976068 /nfs/dbraw/zinc/97/60/68/569976068.db2.gz CHCJMCIAYYQPCN-OSICKASQSA-N 1 2 457.596 2.610 40 0 JFABLO CCOc1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408617246 569976083 /nfs/dbraw/zinc/97/60/83/569976083.db2.gz FPBPNVXDOMNLON-JXMROGBWSA-N 1 2 457.596 2.709 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(C)c(Cl)c1 ZINC000408618874 569976975 /nfs/dbraw/zinc/97/69/75/569976975.db2.gz GQHQJAOUCRZCSE-UHFFFAOYSA-N 1 2 496.029 2.609 40 0 JFABLO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2cc[nH+]c2)cc1Cl ZINC000408623491 569979375 /nfs/dbraw/zinc/97/93/75/569979375.db2.gz RJRSTLFUVPWVHT-UHFFFAOYSA-N 1 2 491.013 2.985 40 0 JFABLO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1cc[nH+]c1 ZINC000408625010 569979979 /nfs/dbraw/zinc/97/99/79/569979979.db2.gz WLWQLYQTKSBIDV-UHFFFAOYSA-N 1 2 460.987 2.976 40 0 JFABLO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000408625352 569980062 /nfs/dbraw/zinc/98/00/62/569980062.db2.gz SEYDXPBAEPYZSS-OGECGYFKSA-N 1 2 471.623 2.918 40 0 JFABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000408626106 569980500 /nfs/dbraw/zinc/98/05/00/569980500.db2.gz LWTQWYCMVSXATK-UHFFFAOYSA-N 1 2 462.959 2.947 40 0 JFABLO Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCCn1cc[nH+]c1 ZINC000408636181 569986435 /nfs/dbraw/zinc/98/64/35/569986435.db2.gz WZVQXPWNRXOVLP-UHFFFAOYSA-N 1 2 468.579 2.918 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000408704907 570024237 /nfs/dbraw/zinc/02/42/37/570024237.db2.gz VNBKSHKHKRUFLP-WEVVVXLNSA-N 1 2 485.606 2.819 40 0 JFABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 ZINC000225903565 570026599 /nfs/dbraw/zinc/02/65/99/570026599.db2.gz OGUZOKNBVVDZSN-UHFFFAOYSA-N 1 2 481.670 2.648 40 0 JFABLO C[C@@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904690 570026713 /nfs/dbraw/zinc/02/67/13/570026713.db2.gz QNDODKRXXJEXMG-BGYRXZFFSA-N 1 2 475.707 2.958 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904323 570026774 /nfs/dbraw/zinc/02/67/74/570026774.db2.gz OSFLXQZPAGOHKF-LJQANCHMSA-N 1 2 481.670 2.852 40 0 JFABLO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccn1)CC2=O ZINC000253399508 570096417 /nfs/dbraw/zinc/09/64/17/570096417.db2.gz JOWYNRPFGZVYMJ-WGTHZCDXSA-N 1 2 492.620 2.650 40 0 JFABLO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccn1)CC2=O ZINC000253399508 570096418 /nfs/dbraw/zinc/09/64/18/570096418.db2.gz JOWYNRPFGZVYMJ-WGTHZCDXSA-N 1 2 492.620 2.650 40 0 JFABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@H](Cc2cccc3n[nH]cc32)C1 ZINC000257205647 570109556 /nfs/dbraw/zinc/10/95/56/570109556.db2.gz AZZQWKRCLFHYEW-HXUWFJFHSA-N 1 2 464.566 2.605 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CC[N@@H+]2C)c1 ZINC000257211459 570111424 /nfs/dbraw/zinc/11/14/24/570111424.db2.gz BYXQRAZMBRNOOF-OAQYLSRUSA-N 1 2 457.962 2.585 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CC[N@H+]2C)c1 ZINC000257211459 570111425 /nfs/dbraw/zinc/11/14/25/570111425.db2.gz BYXQRAZMBRNOOF-OAQYLSRUSA-N 1 2 457.962 2.585 40 0 JFABLO CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)n1 ZINC000257229975 570117000 /nfs/dbraw/zinc/11/70/00/570117000.db2.gz GAEQDWPIDLNNOE-RUZDIDTESA-N 1 2 453.587 2.732 40 0 JFABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CC[C@]2(CN(Cc3ccccc3)C(=O)O2)C1 ZINC000257237377 570119340 /nfs/dbraw/zinc/11/93/40/570119340.db2.gz HGFPCWSNKPLGNM-AREMUKBSSA-N 1 2 465.550 2.635 40 0 JFABLO COc1ccc(C)c(NC(=O)C[N@@H+]2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)c1 ZINC000257242128 570120754 /nfs/dbraw/zinc/12/07/54/570120754.db2.gz IBFDSIYNHAUOCR-XSBVVTFOSA-N 1 2 478.593 2.742 40 0 JFABLO COc1ccc(C)c(NC(=O)C[N@H+]2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)c1 ZINC000257242128 570120755 /nfs/dbraw/zinc/12/07/55/570120755.db2.gz IBFDSIYNHAUOCR-XSBVVTFOSA-N 1 2 478.593 2.742 40 0 JFABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257243713 570121199 /nfs/dbraw/zinc/12/11/99/570121199.db2.gz IIFKSLNEHCDJRW-JYFHCDHNSA-N 1 2 451.542 2.936 40 0 JFABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257260196 570126459 /nfs/dbraw/zinc/12/64/59/570126459.db2.gz LBSRCOVKCVWSKF-XMMPIXPASA-N 1 2 467.570 2.986 40 0 JFABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257260196 570126460 /nfs/dbraw/zinc/12/64/60/570126460.db2.gz LBSRCOVKCVWSKF-XMMPIXPASA-N 1 2 467.570 2.986 40 0 JFABLO O=C(C[N@H+]1CCOC[C@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1)NCCc1nc2ccccc2[nH]1 ZINC000257270702 570129909 /nfs/dbraw/zinc/12/99/09/570129909.db2.gz MVHVIBCIKVONLQ-XMMPIXPASA-N 1 2 483.956 2.603 40 0 JFABLO O=C(C[N@@H+]1CCOC[C@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1)NCCc1nc2ccccc2[nH]1 ZINC000257270702 570129911 /nfs/dbraw/zinc/12/99/11/570129911.db2.gz MVHVIBCIKVONLQ-XMMPIXPASA-N 1 2 483.956 2.603 40 0 JFABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1 ZINC000257277000 570131771 /nfs/dbraw/zinc/13/17/71/570131771.db2.gz NWAREGBFGVTFGB-LJQANCHMSA-N 1 2 466.586 2.571 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2cn3ccnc3cn2)CC1 ZINC000257336367 570149458 /nfs/dbraw/zinc/14/94/58/570149458.db2.gz YOCGYDOYYZIHCT-NRFANRHFSA-N 1 2 463.582 2.925 40 0 JFABLO COc1cc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1OC ZINC000261363416 570167947 /nfs/dbraw/zinc/16/79/47/570167947.db2.gz RUEJCLLIVWEYJB-OAQYLSRUSA-O 1 2 455.516 2.798 40 0 JFABLO COc1cc(OC)c([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261364292 570168410 /nfs/dbraw/zinc/16/84/10/570168410.db2.gz KMQCAMNOZQDKTA-NRFANRHFSA-O 1 2 455.516 2.798 40 0 JFABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000408561661 570201308 /nfs/dbraw/zinc/20/13/08/570201308.db2.gz USXKKPZOIQMXTA-UHFFFAOYSA-N 1 2 457.474 2.659 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408592313 570209459 /nfs/dbraw/zinc/20/94/59/570209459.db2.gz LAXIHDLCSFMLMV-UHFFFAOYSA-N 1 2 462.959 2.600 40 0 JFABLO COc1cc(OC)c(C2=NO[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl ZINC000012848118 195153124 /nfs/dbraw/zinc/15/31/24/195153124.db2.gz JZGFZMIWTZALCU-QHCPKHFHSA-N 1 2 487.940 2.923 40 0 JFABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589804 195351734 /nfs/dbraw/zinc/35/17/34/195351734.db2.gz GWUBDFZOYBQYID-HSZRJFAPSA-N 1 2 462.529 2.865 40 0 JFABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589934 195351756 /nfs/dbraw/zinc/35/17/56/195351756.db2.gz YIVGQPDERKMNGF-XMMPIXPASA-N 1 2 474.565 2.734 40 0 JFABLO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(O)CC3)c(=O)[nH]c2cc1OC ZINC000057594957 195352365 /nfs/dbraw/zinc/35/23/65/195352365.db2.gz DWMQIXPWPMCOCI-JOCHJYFZSA-N 1 2 468.558 2.583 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[NH2+]c1ccc(N2CCN(c4ncccn4)CC2)cc1)OCO3 ZINC000057712597 195358099 /nfs/dbraw/zinc/35/80/99/195358099.db2.gz RMCVMJXKTFZCOT-UHFFFAOYSA-N 1 2 456.506 2.986 40 0 JFABLO CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019500658 523130542 /nfs/dbraw/zinc/13/05/42/523130542.db2.gz VWWRJGPIUDZUMN-QFIPXVFZSA-N 1 2 454.600 2.682 40 0 JFABLO COCc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1CCc1ccccc1 ZINC000022448730 523212103 /nfs/dbraw/zinc/21/21/03/523212103.db2.gz VOCLDJUBVABJLP-UHFFFAOYSA-N 1 2 462.550 2.752 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1Br ZINC000020454045 525150753 /nfs/dbraw/zinc/15/07/53/525150753.db2.gz GHYASMKMCLYMCP-UHFFFAOYSA-N 1 2 463.357 2.717 40 0 JFABLO CS(=O)(=O)N1C[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)Oc2ccc(Cl)cc21 ZINC000020486639 525187113 /nfs/dbraw/zinc/18/71/13/525187113.db2.gz LLUBFSFTAJTWCR-QNBZTBGESA-N 1 2 475.998 2.725 40 0 JFABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000022822156 525295412 /nfs/dbraw/zinc/29/54/12/525295412.db2.gz JVHMRZXMEUCIFJ-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2Cl)cc1 ZINC000022822156 525295426 /nfs/dbraw/zinc/29/54/26/525295426.db2.gz JVHMRZXMEUCIFJ-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000000879689 553816162 /nfs/dbraw/zinc/81/61/62/553816162.db2.gz SFEHKHIATKJMQV-UHFFFAOYSA-N 1 2 480.634 2.788 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCc1ccccc1)OCCO3 ZINC000000891219 553828530 /nfs/dbraw/zinc/82/85/30/553828530.db2.gz PKGZCUBQOUNWNT-UHFFFAOYSA-N 1 2 494.617 2.508 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000925863 553862079 /nfs/dbraw/zinc/86/20/79/553862079.db2.gz GOIGNZJESFAPOI-UHFFFAOYSA-N 1 2 460.538 2.631 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000925863 553862085 /nfs/dbraw/zinc/86/20/85/553862085.db2.gz GOIGNZJESFAPOI-UHFFFAOYSA-N 1 2 460.538 2.631 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000000926059 553862390 /nfs/dbraw/zinc/86/23/90/553862390.db2.gz VXBHOLSWYDIIOD-UHFFFAOYSA-N 1 2 474.565 2.885 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000000926059 553862391 /nfs/dbraw/zinc/86/23/91/553862391.db2.gz VXBHOLSWYDIIOD-UHFFFAOYSA-N 1 2 474.565 2.885 40 0 JFABLO COCC(=O)Cc1csc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)n1 ZINC000006904341 554560698 /nfs/dbraw/zinc/56/06/98/554560698.db2.gz QLXYCKFENSYBCP-UHFFFAOYSA-N 1 2 454.537 2.761 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500555 555441481 /nfs/dbraw/zinc/44/14/81/555441481.db2.gz KJZBLCAHNHMBSH-UNMCSNQZSA-N 1 2 454.575 2.584 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500555 555441483 /nfs/dbraw/zinc/44/14/83/555441483.db2.gz KJZBLCAHNHMBSH-UNMCSNQZSA-N 1 2 454.575 2.584 40 0 JFABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000019934716 555552394 /nfs/dbraw/zinc/55/23/94/555552394.db2.gz IZDVUNUGHHOUHZ-UHFFFAOYSA-N 1 2 456.543 2.870 40 0 JFABLO COc1ccc([C@@H](CC(=O)NCCCn2cc[nH+]c2)N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000019936260 555554035 /nfs/dbraw/zinc/55/40/35/555554035.db2.gz SNCZFIUNXPFKGF-JOCHJYFZSA-N 1 2 456.568 2.850 40 0 JFABLO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000020044987 555615890 /nfs/dbraw/zinc/61/58/90/555615890.db2.gz HUISLAUGRRZZRM-UHFFFAOYSA-N 1 2 459.399 2.938 40 0 JFABLO Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000020049271 555618828 /nfs/dbraw/zinc/61/88/28/555618828.db2.gz GOBJDBSPKWEPHW-UHFFFAOYSA-N 1 2 499.633 2.610 40 0 JFABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000010157523 555638467 /nfs/dbraw/zinc/63/84/67/555638467.db2.gz XKNMFHHDWSQDOX-NHCUHLMSSA-N 1 2 470.957 2.877 40 0 JFABLO COc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000020109220 555644976 /nfs/dbraw/zinc/64/49/76/555644976.db2.gz JENMGPWQLSDTAI-UHFFFAOYSA-N 1 2 466.538 2.912 40 0 JFABLO COCCn1nnnc1C[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000020109349 555645185 /nfs/dbraw/zinc/64/51/85/555645185.db2.gz VZYJEMXYCBICQL-UHFFFAOYSA-N 1 2 492.580 2.732 40 0 JFABLO COCCn1nnnc1C[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000020109349 555645188 /nfs/dbraw/zinc/64/51/88/555645188.db2.gz VZYJEMXYCBICQL-UHFFFAOYSA-N 1 2 492.580 2.732 40 0 JFABLO O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[NH+](CCN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 ZINC000020160299 555677023 /nfs/dbraw/zinc/67/70/23/555677023.db2.gz VRKFEYJZNXVQPA-JENJCCCWSA-N 1 2 453.627 2.768 40 0 JFABLO COc1cc(C(=O)NCCCn2cc[nH+]c2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC ZINC000022254690 555903261 /nfs/dbraw/zinc/90/32/61/555903261.db2.gz NHNMSCRNZWDAKQ-UHFFFAOYSA-N 1 2 490.557 2.826 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1F)c1ccc(Cl)cc1 ZINC000023510978 556076302 /nfs/dbraw/zinc/07/63/02/556076302.db2.gz WDALKMWVTOJGRC-UHFFFAOYSA-N 1 2 455.939 2.732 40 0 JFABLO COc1ccc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1Br ZINC000025819832 556237230 /nfs/dbraw/zinc/23/72/30/556237230.db2.gz DCHPOSIGCYHWGL-UHFFFAOYSA-N 1 2 462.344 2.772 40 0 JFABLO CN(C)S(=O)(=O)c1ccc(C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000026770651 556260580 /nfs/dbraw/zinc/26/05/80/556260580.db2.gz FEVPWVNKYYOXAP-HSZRJFAPSA-N 1 2 485.606 2.512 40 0 JFABLO CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030879933 556386037 /nfs/dbraw/zinc/38/60/37/556386037.db2.gz NLWPNVZRCUPTNL-FIXSFTCYSA-N 1 2 477.671 2.658 40 0 biogenic,in-vitro JFABLO COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000008666911 562948959 /nfs/dbraw/zinc/94/89/59/562948959.db2.gz ANNBSFWLDYRPAN-QHCPKHFHSA-N 1 2 460.538 2.724 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCCCC1)OCCO3 ZINC000008677428 562950692 /nfs/dbraw/zinc/95/06/92/562950692.db2.gz XXLFWQIECRDDGJ-VGOFRKELSA-N 1 2 466.542 2.843 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000033937150 569638439 /nfs/dbraw/zinc/63/84/39/569638439.db2.gz BMSVTIBRIMWQGY-QKNQBKEWSA-N 1 2 496.568 2.555 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000033937150 569638440 /nfs/dbraw/zinc/63/84/40/569638440.db2.gz BMSVTIBRIMWQGY-QKNQBKEWSA-N 1 2 496.568 2.555 40 0 JFABLO CC[C@@H](c1nnnn1Cc1ccco1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000095546557 569727148 /nfs/dbraw/zinc/72/71/48/569727148.db2.gz HULVQJORACSXAQ-DEOSSOPVSA-N 1 2 491.596 2.750 40 0 JFABLO CC[C@H](c1nnnn1Cc1ccco1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000095546558 569727152 /nfs/dbraw/zinc/72/71/52/569727152.db2.gz HULVQJORACSXAQ-XMMPIXPASA-N 1 2 491.596 2.750 40 0 JFABLO COc1ccc(NC(=O)c2ccc3nnc([C@H]4C[N@H+](Cc5ccccn5)CCN4C)n3c2)cc1 ZINC000096156666 569736879 /nfs/dbraw/zinc/73/68/79/569736879.db2.gz IEMYDVXKDAHOOR-JOCHJYFZSA-N 1 2 457.538 2.874 40 0 JFABLO COc1ccc(NC(=O)c2ccc3nnc([C@H]4C[N@@H+](Cc5ccccn5)CCN4C)n3c2)cc1 ZINC000096156666 569736881 /nfs/dbraw/zinc/73/68/81/569736881.db2.gz IEMYDVXKDAHOOR-JOCHJYFZSA-N 1 2 457.538 2.874 40 0 JFABLO COc1ccc(C(=O)OCCC[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC ZINC000035986613 569742950 /nfs/dbraw/zinc/74/29/50/569742950.db2.gz OWSFQFXEIQLAIK-UHFFFAOYSA-N 1 2 462.568 2.566 40 0 JFABLO CCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000039986903 569813313 /nfs/dbraw/zinc/81/33/13/569813313.db2.gz DUKLUGFQHHCCIY-UHFFFAOYSA-N 1 2 495.601 2.924 40 0 JFABLO Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)s1 ZINC000223427778 569910989 /nfs/dbraw/zinc/91/09/89/569910989.db2.gz HIVCRESVZHRWPT-UHFFFAOYSA-N 1 2 454.537 2.763 40 0 JFABLO C[C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000223741864 569921803 /nfs/dbraw/zinc/92/18/03/569921803.db2.gz YNCFWWCAEWWNAN-YOCVDRLZSA-N 1 2 463.550 2.977 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1ccccc1C(C)C ZINC000223799700 569923758 /nfs/dbraw/zinc/92/37/58/569923758.db2.gz ZVRNQUDKEVYIQD-UHFFFAOYSA-N 1 2 459.612 2.863 40 0 JFABLO Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1C ZINC000223952749 569928256 /nfs/dbraw/zinc/92/82/56/569928256.db2.gz WOAYPJCJJYAZRG-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO CCOc1ccccc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(C)cc1 ZINC000408601676 569969141 /nfs/dbraw/zinc/96/91/41/569969141.db2.gz BEAQCPLEMRXCKQ-UHFFFAOYSA-N 1 2 456.568 2.992 40 0 JFABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCOCC2)ccc1Cl ZINC000408604054 569970239 /nfs/dbraw/zinc/97/02/39/569970239.db2.gz GZGUMCVMLLXJBK-UHFFFAOYSA-N 1 2 451.976 2.901 40 0 JFABLO Cc1ccc(CN(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000408625189 569980072 /nfs/dbraw/zinc/98/00/72/569980072.db2.gz VUXXJOFDYQTNSE-UHFFFAOYSA-N 1 2 473.639 2.560 40 0 JFABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2Cl)c1 ZINC000408628103 569981409 /nfs/dbraw/zinc/98/14/09/569981409.db2.gz UCCVAKLDRQBRBS-UHFFFAOYSA-N 1 2 451.976 2.901 40 0 JFABLO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(C)cc2)cc1 ZINC000408630335 569982247 /nfs/dbraw/zinc/98/22/47/569982247.db2.gz RYODMKITOPVARX-UHFFFAOYSA-N 1 2 456.568 2.992 40 0 JFABLO COc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CC[NH+](C)CC4)cc3)s2)cc1 ZINC000225809289 570022931 /nfs/dbraw/zinc/02/29/31/570022931.db2.gz CFFGXVSFRFYDJW-UHFFFAOYSA-N 1 2 487.607 2.543 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)CC1 ZINC000225845099 570024431 /nfs/dbraw/zinc/02/44/31/570024431.db2.gz JTJWUNDEFNJCSO-UHFFFAOYSA-N 1 2 457.581 2.535 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904199 570026751 /nfs/dbraw/zinc/02/67/51/570026751.db2.gz PRKRXYBQMFDXIK-RTBURBONSA-N 1 2 461.680 2.568 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245229678 570056191 /nfs/dbraw/zinc/05/61/91/570056191.db2.gz CXLBCXITWVXHHO-PABYOWBDSA-N 1 2 488.587 2.634 40 0 JFABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230503 570056587 /nfs/dbraw/zinc/05/65/87/570056587.db2.gz SXLYGBGVPSJFHR-SRCYTUNASA-N 1 2 480.517 2.716 40 0 JFABLO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccc(F)cc4)C[C@@H]13)O2 ZINC000253407470 570097298 /nfs/dbraw/zinc/09/72/98/570097298.db2.gz WMFUUBKBGGECOR-FIXSFTCYSA-N 1 2 481.568 2.989 40 0 JFABLO O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]13)O2 ZINC000253407470 570097299 /nfs/dbraw/zinc/09/72/99/570097299.db2.gz WMFUUBKBGGECOR-FIXSFTCYSA-N 1 2 481.568 2.989 40 0 JFABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2 ZINC000257204314 570109108 /nfs/dbraw/zinc/10/91/08/570109108.db2.gz ATYBXUJWRGEVJT-VWLOTQADSA-N 1 2 451.523 2.639 40 0 JFABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1ccc(Cn2cccn2)cc1 ZINC000257208482 570110567 /nfs/dbraw/zinc/11/05/67/570110567.db2.gz BMJCJEDWQKVXIR-SANMLTNESA-N 1 2 456.550 2.978 40 0 JFABLO Cn1c2ccc(NC(=O)C[N@@H+]3C[C@@H](c4cc(F)cc(F)c4)[C@]4(C3)CCCCC(=O)N4)cc2n(C)c1=O ZINC000257214543 570112433 /nfs/dbraw/zinc/11/24/33/570112433.db2.gz CMJVAMSZEFYCLR-RXFWQSSRSA-N 1 2 497.546 2.622 40 0 JFABLO Cn1c2ccc(NC(=O)C[N@H+]3C[C@@H](c4cc(F)cc(F)c4)[C@]4(C3)CCCCC(=O)N4)cc2n(C)c1=O ZINC000257214543 570112436 /nfs/dbraw/zinc/11/24/36/570112436.db2.gz CMJVAMSZEFYCLR-RXFWQSSRSA-N 1 2 497.546 2.622 40 0 JFABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CC[C@@]2(CN(Cc3ccccc3)C(=O)O2)C1 ZINC000257237378 570119369 /nfs/dbraw/zinc/11/93/69/570119369.db2.gz HGFPCWSNKPLGNM-SANMLTNESA-N 1 2 465.550 2.635 40 0 JFABLO CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408586977 570208253 /nfs/dbraw/zinc/20/82/53/570208253.db2.gz APXLHDKVXHUCNU-JXMROGBWSA-N 1 2 471.623 3.000 40 0 JFABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000408592820 570209529 /nfs/dbraw/zinc/20/95/29/570209529.db2.gz LYYDYTJBGDVOHU-OSICKASQSA-N 1 2 457.596 2.528 40 0 JFABLO COc1ccc(CC(=O)NC2CC[NH+](CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1OC ZINC000012644708 195073404 /nfs/dbraw/zinc/07/34/04/195073404.db2.gz XUWJPUJDSNHEDS-UHFFFAOYSA-N 1 2 451.567 2.954 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594825 195352167 /nfs/dbraw/zinc/35/21/67/195352167.db2.gz SMJJUDZGFDZAHF-QFIPXVFZSA-N 1 2 452.559 2.965 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000057643141 195356690 /nfs/dbraw/zinc/35/66/90/195356690.db2.gz FOHQDOCEPOIJMF-UHFFFAOYSA-N 1 2 462.554 2.541 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000057643141 195356693 /nfs/dbraw/zinc/35/66/93/195356693.db2.gz FOHQDOCEPOIJMF-UHFFFAOYSA-N 1 2 462.554 2.541 40 0 JFABLO O=C(C[N@@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccc(OCc2ccccc2)cc1 ZINC000057721436 195358515 /nfs/dbraw/zinc/35/85/15/195358515.db2.gz QUYPRPBAOPTUPJ-UHFFFAOYSA-N 1 2 459.550 2.946 40 0 JFABLO O=C(C[N@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccc(OCc2ccccc2)cc1 ZINC000057721436 195358517 /nfs/dbraw/zinc/35/85/17/195358517.db2.gz QUYPRPBAOPTUPJ-UHFFFAOYSA-N 1 2 459.550 2.946 40 0 JFABLO CCOC(=O)C1=C(C[N@H+](C)Cc2c(C)nn(CC)c2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820719 520509465 /nfs/dbraw/zinc/50/94/65/520509465.db2.gz CQTGBHVRIDTUPF-XMMPIXPASA-N 1 2 499.612 2.978 40 0 JFABLO CCOC(=O)C1=C(C[N@@H+](C)Cc2c(C)nn(CC)c2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820719 520509470 /nfs/dbraw/zinc/50/94/70/520509470.db2.gz CQTGBHVRIDTUPF-XMMPIXPASA-N 1 2 499.612 2.978 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495445 520920625 /nfs/dbraw/zinc/92/06/25/520920625.db2.gz NTLSGMDWYIJVTL-PMACEKPBSA-N 1 2 468.558 2.518 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495445 520920628 /nfs/dbraw/zinc/92/06/28/520920628.db2.gz NTLSGMDWYIJVTL-PMACEKPBSA-N 1 2 468.558 2.518 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006196824 521283678 /nfs/dbraw/zinc/28/36/78/521283678.db2.gz KSBIMSZACOWICP-UGKGYDQZSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196847 521284324 /nfs/dbraw/zinc/28/43/24/521284324.db2.gz MZGCCTQYOFRAMY-NBCNXNJRSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196847 521284329 /nfs/dbraw/zinc/28/43/29/521284329.db2.gz MZGCCTQYOFRAMY-NBCNXNJRSA-N 1 2 452.559 2.914 40 0 JFABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012498046 523837979 /nfs/dbraw/zinc/83/79/79/523837979.db2.gz CXLBCXITWVXHHO-YWNPBTLJSA-N 1 2 488.587 2.634 40 0 JFABLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)n1 ZINC000020454386 524592700 /nfs/dbraw/zinc/59/27/00/524592700.db2.gz NUECGSNWOWOFBZ-UHFFFAOYSA-N 1 2 481.578 2.979 40 0 JFABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)NCc3ccccc3)cc2c1 ZINC000019563472 525477530 /nfs/dbraw/zinc/47/75/30/525477530.db2.gz FXPKLMZZOSRQLK-UHFFFAOYSA-N 1 2 450.539 2.581 40 0 JFABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc2c1 ZINC000000924121 553859300 /nfs/dbraw/zinc/85/93/00/553859300.db2.gz ZFWTYHPHJVBJIO-UHFFFAOYSA-N 1 2 454.596 2.892 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000000926451 553862785 /nfs/dbraw/zinc/86/27/85/553862785.db2.gz HZBMUPVBKMIAFM-UHFFFAOYSA-N 1 2 460.538 2.631 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000000926451 553862787 /nfs/dbraw/zinc/86/27/87/553862787.db2.gz HZBMUPVBKMIAFM-UHFFFAOYSA-N 1 2 460.538 2.631 40 0 JFABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]2CCCCC2)cc1 ZINC000006239821 554520956 /nfs/dbraw/zinc/52/09/56/554520956.db2.gz FJKNFMZHIMPFTB-XMMPIXPASA-N 1 2 488.548 2.918 40 0 JFABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]2CCCC2)cc1 ZINC000006239820 554521021 /nfs/dbraw/zinc/52/10/21/554521021.db2.gz IYRNANQNSPHEBN-HSZRJFAPSA-N 1 2 474.521 2.528 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495443 555407559 /nfs/dbraw/zinc/40/75/59/555407559.db2.gz NTLSGMDWYIJVTL-VQTJNVASSA-N 1 2 468.558 2.518 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495443 555407560 /nfs/dbraw/zinc/40/75/60/555407560.db2.gz NTLSGMDWYIJVTL-VQTJNVASSA-N 1 2 468.558 2.518 40 0 JFABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013496040 555410900 /nfs/dbraw/zinc/41/09/00/555410900.db2.gz QZLQOJYFXFPJBJ-QFIPXVFZSA-N 1 2 490.564 2.822 40 0 JFABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013496040 555410901 /nfs/dbraw/zinc/41/09/01/555410901.db2.gz QZLQOJYFXFPJBJ-QFIPXVFZSA-N 1 2 490.564 2.822 40 0 JFABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498791 555424810 /nfs/dbraw/zinc/42/48/10/555424810.db2.gz LSNWWZRXRQLVTE-NRFANRHFSA-N 1 2 470.574 2.623 40 0 JFABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498791 555424812 /nfs/dbraw/zinc/42/48/12/555424812.db2.gz LSNWWZRXRQLVTE-NRFANRHFSA-N 1 2 470.574 2.623 40 0 JFABLO CC(C)[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498809 555425213 /nfs/dbraw/zinc/42/52/13/555425213.db2.gz KFBWITFUDJBVTO-QHCPKHFHSA-N 1 2 494.552 2.509 40 0 JFABLO CC(C)[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498809 555425215 /nfs/dbraw/zinc/42/52/15/555425215.db2.gz KFBWITFUDJBVTO-QHCPKHFHSA-N 1 2 494.552 2.509 40 0 JFABLO Cc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000013511733 555483524 /nfs/dbraw/zinc/48/35/24/555483524.db2.gz YXQFAOGKUZZIJN-UHFFFAOYSA-N 1 2 464.522 2.932 40 0 JFABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019930766 555547720 /nfs/dbraw/zinc/54/77/20/555547720.db2.gz OJFACRMSIPPOIW-QPJJXVBHSA-N 1 2 453.608 2.918 40 0 JFABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 ZINC000019974081 555576295 /nfs/dbraw/zinc/57/62/95/555576295.db2.gz VVJITEIVIIYPTC-SNVBAGLBSA-N 1 2 470.839 2.632 40 0 JFABLO CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)CC1 ZINC000020081440 555630241 /nfs/dbraw/zinc/63/02/41/555630241.db2.gz WDRPYPJFTNYDPJ-UHFFFAOYSA-N 1 2 477.652 2.614 40 0 JFABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1I ZINC000020110732 555647203 /nfs/dbraw/zinc/64/72/03/555647203.db2.gz OEVRRJOTTMBFHY-UHFFFAOYSA-N 1 2 469.304 2.964 40 0 JFABLO COc1ccc(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000020111257 555647742 /nfs/dbraw/zinc/64/77/42/555647742.db2.gz MCZSIYVHJPGJRM-UHFFFAOYSA-N 1 2 473.595 2.954 40 0 JFABLO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000022247473 555897537 /nfs/dbraw/zinc/89/75/37/555897537.db2.gz NXRKHBDNAFVETC-JOCHJYFZSA-N 1 2 470.595 2.686 40 0 JFABLO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2C)c1 ZINC000022935265 555988122 /nfs/dbraw/zinc/98/81/22/555988122.db2.gz DNQBAHWDUDRQEQ-UHFFFAOYSA-N 1 2 458.628 2.780 40 0 JFABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1C(=O)N1CCCCC1 ZINC000030862582 556382274 /nfs/dbraw/zinc/38/22/74/556382274.db2.gz CXVGJZNZGDFQAP-UHFFFAOYSA-N 1 2 454.552 2.986 40 0 JFABLO COC(=O)c1cccc(C[N@@H+]2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc5ccccc5c4)C3)C2)c1 ZINC000514289477 560032657 /nfs/dbraw/zinc/03/26/57/560032657.db2.gz LXUQPYRDRZJKBL-LOSJGSFVSA-N 1 2 472.589 2.527 40 0 biogenic,in-vitro JFABLO COC(=O)c1cccc(C[N@H+]2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc5ccccc5c4)C3)C2)c1 ZINC000514289477 560032658 /nfs/dbraw/zinc/03/26/58/560032658.db2.gz LXUQPYRDRZJKBL-LOSJGSFVSA-N 1 2 472.589 2.527 40 0 biogenic,in-vitro JFABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3Cl)C2)C(=O)N1Cc1cccc(Cl)c1 ZINC000225440233 560042820 /nfs/dbraw/zinc/04/28/20/560042820.db2.gz ATRVGACTMUOPSX-QUCCMNQESA-N 1 2 460.361 2.552 40 0 biogenic,in-vitro JFABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)[C@H]1CO ZINC000072321509 560077568 /nfs/dbraw/zinc/07/75/68/560077568.db2.gz JBLZKZFDWZCRIE-DENIHFKCSA-N 1 2 472.904 2.926 40 0 biogenic,in-vitro JFABLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000100422216 569759900 /nfs/dbraw/zinc/75/99/00/569759900.db2.gz QGKJXAMFYPSPLC-IFOBJOEFSA-N 1 2 496.585 2.881 40 0 JFABLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)[nH]c2=S ZINC000038403603 569801424 /nfs/dbraw/zinc/80/14/24/569801424.db2.gz LJUBVCQVNMLSTQ-UHFFFAOYSA-N 1 2 490.655 2.606 40 0 in-vitro JFABLO CCc1c(C)nc2n(c1=O)CN(CC[NH+]1CCOCC1)CN2c1cccc(C(F)(F)F)c1 ZINC000038830036 569808370 /nfs/dbraw/zinc/80/83/70/569808370.db2.gz HJLCBALTYVKCSU-UHFFFAOYSA-N 1 2 451.493 2.834 40 0 JFABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl ZINC000222727668 569889699 /nfs/dbraw/zinc/88/96/99/569889699.db2.gz GIXIJRFJCFYOHA-IBGZPJMESA-N 1 2 459.974 2.585 40 0 JFABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl ZINC000222881874 569893454 /nfs/dbraw/zinc/89/34/54/569893454.db2.gz LMSWGSDRRNKSFV-SFHVURJKSA-N 1 2 477.964 2.724 40 0 JFABLO COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1C ZINC000223180977 569902323 /nfs/dbraw/zinc/90/23/23/569902323.db2.gz HYGNQCNXGZWWCY-DHIUTWEWSA-N 1 2 457.644 2.841 40 0 JFABLO Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(-n4cc[nH+]c4)cc3)s2)c1 ZINC000223516694 569914292 /nfs/dbraw/zinc/91/42/92/569914292.db2.gz NUTZYOORPYBUCT-UHFFFAOYSA-N 1 2 454.537 2.763 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000223650404 569918900 /nfs/dbraw/zinc/91/89/00/569918900.db2.gz RSLKQAZRHDCVNJ-UHFFFAOYSA-N 1 2 473.639 2.870 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccccc3C(C)(C)C)cc2)CC1 ZINC000223721366 569921097 /nfs/dbraw/zinc/92/10/97/569921097.db2.gz MKJSGVXVRQPVJB-UHFFFAOYSA-N 1 2 473.639 2.870 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3C(C)(C)C)c2)CC1 ZINC000223721454 569921103 /nfs/dbraw/zinc/92/11/03/569921103.db2.gz LLHYWUWEZSPEES-UHFFFAOYSA-N 1 2 459.612 2.729 40 0 JFABLO Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1C ZINC000223952606 569928254 /nfs/dbraw/zinc/92/82/54/569928254.db2.gz KRWOKEQSCUMKAU-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000224356256 569941807 /nfs/dbraw/zinc/94/18/07/569941807.db2.gz KSPYLEISEYLIIK-UHFFFAOYSA-N 1 2 487.622 2.502 40 0 JFABLO Cc1cc(C)cc(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000224622552 569951135 /nfs/dbraw/zinc/95/11/35/569951135.db2.gz RCRAZMXRIKRPMQ-UHFFFAOYSA-N 1 2 487.622 2.923 40 0 JFABLO Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCOCC2)S(C)(=O)=O)c1 ZINC000224820203 569959115 /nfs/dbraw/zinc/95/91/15/569959115.db2.gz VGXCODQYWCBORF-UHFFFAOYSA-N 1 2 473.639 2.998 40 0 JFABLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)cc1 ZINC000408595651 569966398 /nfs/dbraw/zinc/96/63/98/569966398.db2.gz SLZKHRIMRGJMRZ-UHFFFAOYSA-N 1 2 458.540 2.668 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408596995 569967160 /nfs/dbraw/zinc/96/71/60/569967160.db2.gz VMLINSPRDMVUJG-UHFFFAOYSA-N 1 2 474.970 2.873 40 0 JFABLO Cc1ccccc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCOCC1)S(C)(=O)=O ZINC000225026431 569969975 /nfs/dbraw/zinc/96/99/75/569969975.db2.gz JGMZWGUAANOJKZ-UHFFFAOYSA-N 1 2 459.612 2.690 40 0 JFABLO COc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000408607621 569971593 /nfs/dbraw/zinc/97/15/93/569971593.db2.gz MYJQSGYHMMKWTA-RMKNXTFCSA-N 1 2 478.014 2.972 40 0 JFABLO Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408614967 569974361 /nfs/dbraw/zinc/97/43/61/569974361.db2.gz KGPDRVBCZHMLIA-FQEVSTJZSA-N 1 2 475.549 2.768 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000225145300 569977754 /nfs/dbraw/zinc/97/77/54/569977754.db2.gz XXVZDLXMBGSWIX-UHFFFAOYSA-N 1 2 468.579 2.914 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(C)cc1 ZINC000408621464 569978277 /nfs/dbraw/zinc/97/82/77/569978277.db2.gz NEMQLYMYJVCEHU-UHFFFAOYSA-N 1 2 456.568 2.910 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(Cl)cc2)cc1OC ZINC000408629450 569981631 /nfs/dbraw/zinc/98/16/31/569981631.db2.gz BKDREIQXOJXCQW-UHFFFAOYSA-N 1 2 492.985 2.956 40 0 JFABLO COc1cc2c(cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c1)CCCC2 ZINC000225279293 569987858 /nfs/dbraw/zinc/98/78/58/569987858.db2.gz PEFKSDBISJKNFY-UHFFFAOYSA-N 1 2 493.651 2.619 40 0 JFABLO COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000225533382 570003324 /nfs/dbraw/zinc/00/33/24/570003324.db2.gz XCYRTOMMLXDZSZ-HNNXBMFYSA-N 1 2 482.002 2.784 40 0 JFABLO Cc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)cc1 ZINC000225579738 570007088 /nfs/dbraw/zinc/00/70/88/570007088.db2.gz DGHYQYQSJBTDRH-UHFFFAOYSA-N 1 2 457.581 2.702 40 0 JFABLO Cc1ccc(NC(=O)Cc2cccc(Br)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225622595 570010384 /nfs/dbraw/zinc/01/03/84/570010384.db2.gz VDBJCCYJDSDLBD-UHFFFAOYSA-N 1 2 466.401 2.875 40 0 JFABLO C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225904526 570026807 /nfs/dbraw/zinc/02/68/07/570026807.db2.gz GZODXBYYUBYODZ-IBGZPJMESA-N 1 2 461.680 2.854 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904356 570026832 /nfs/dbraw/zinc/02/68/32/570026832.db2.gz WIVGWGBWSKVQEG-LJQANCHMSA-N 1 2 461.680 2.712 40 0 JFABLO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4cccs4)C[C@@H]13)O2 ZINC000253398797 570096274 /nfs/dbraw/zinc/09/62/74/570096274.db2.gz HOERITHOMGGDHZ-IPJJNNNSSA-N 1 2 467.591 2.687 40 0 JFABLO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4cccs4)C[C@@H]13)O2 ZINC000253398797 570096275 /nfs/dbraw/zinc/09/62/75/570096275.db2.gz HOERITHOMGGDHZ-IPJJNNNSSA-N 1 2 467.591 2.687 40 0 JFABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500351 570101579 /nfs/dbraw/zinc/10/15/79/570101579.db2.gz FZEOVGWFIBJPOW-AUSIDOKSSA-N 1 2 498.584 2.723 40 0 JFABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500351 570101580 /nfs/dbraw/zinc/10/15/80/570101580.db2.gz FZEOVGWFIBJPOW-AUSIDOKSSA-N 1 2 498.584 2.723 40 0 JFABLO Cc1cc2cc(C[N@@H+](CCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500549 570102176 /nfs/dbraw/zinc/10/21/76/570102176.db2.gz VUQFJRBEGQZEJL-IRLDBZIGSA-N 1 2 454.575 2.914 40 0 JFABLO Cc1cc2cc(C[N@H+](CCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500549 570102177 /nfs/dbraw/zinc/10/21/77/570102177.db2.gz VUQFJRBEGQZEJL-IRLDBZIGSA-N 1 2 454.575 2.914 40 0 JFABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)CCCC(=O)N2CCNC(=O)C2(C)C)n1 ZINC000257222580 570114787 /nfs/dbraw/zinc/11/47/87/570114787.db2.gz DTVRDXAIHCYWEM-FQEVSTJZSA-N 1 2 480.613 2.962 40 0 JFABLO CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257264764 570127871 /nfs/dbraw/zinc/12/78/71/570127871.db2.gz LVYDVGFZTKTELE-HXUWFJFHSA-N 1 2 452.530 2.628 40 0 JFABLO NC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257283329 570133667 /nfs/dbraw/zinc/13/36/67/570133667.db2.gz OXVKSCJPTWSCAX-HSZRJFAPSA-N 1 2 453.543 2.726 40 0 JFABLO NC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257283329 570133669 /nfs/dbraw/zinc/13/36/69/570133669.db2.gz OXVKSCJPTWSCAX-HSZRJFAPSA-N 1 2 453.543 2.726 40 0 JFABLO CC(=O)N1CC[N@H+](CC(=O)Nc2ccc3c(c2)OCCO3)C[C@@H](Cc2cncc3ccccc32)C1 ZINC000257285724 570134374 /nfs/dbraw/zinc/13/43/74/570134374.db2.gz PIMLETYNQNCYQW-HXUWFJFHSA-N 1 2 474.561 2.968 40 0 JFABLO CC(=O)N1CC[N@@H+](CC(=O)Nc2ccc3c(c2)OCCO3)C[C@@H](Cc2cncc3ccccc32)C1 ZINC000257285724 570134375 /nfs/dbraw/zinc/13/43/75/570134375.db2.gz PIMLETYNQNCYQW-HXUWFJFHSA-N 1 2 474.561 2.968 40 0 JFABLO COc1ccc(C)cc1NC(=O)C[N@@H+]1C[C@]2(NC(C)=O)CN(C(C)=O)CC[C@@H]2[C@H]1c1ccccc1 ZINC000257318679 570144095 /nfs/dbraw/zinc/14/40/95/570144095.db2.gz VOYZZHUURVXADY-GDKKVTFASA-N 1 2 478.593 2.742 40 0 JFABLO COc1ccc(C)cc1NC(=O)C[N@H+]1C[C@]2(NC(C)=O)CN(C(C)=O)CC[C@@H]2[C@H]1c1ccccc1 ZINC000257318679 570144097 /nfs/dbraw/zinc/14/40/97/570144097.db2.gz VOYZZHUURVXADY-GDKKVTFASA-N 1 2 478.593 2.742 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CC[N@@H+]2C)c1 ZINC000257326656 570146548 /nfs/dbraw/zinc/14/65/48/570146548.db2.gz WYCKWFBXHRXIIN-HSZRJFAPSA-N 1 2 451.567 2.618 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CC[N@H+]2C)c1 ZINC000257326656 570146549 /nfs/dbraw/zinc/14/65/49/570146549.db2.gz WYCKWFBXHRXIIN-HSZRJFAPSA-N 1 2 451.567 2.618 40 0 JFABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCC[N@@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257328935 570147232 /nfs/dbraw/zinc/14/72/32/570147232.db2.gz XHRRAYNURNANRO-QFIPXVFZSA-N 1 2 473.581 2.547 40 0 JFABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCC[N@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257328935 570147233 /nfs/dbraw/zinc/14/72/33/570147233.db2.gz XHRRAYNURNANRO-QFIPXVFZSA-N 1 2 473.581 2.547 40 0 JFABLO CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000260740043 570155784 /nfs/dbraw/zinc/15/57/84/570155784.db2.gz SBAOEYUGCIXCAW-LJQANCHMSA-N 1 2 461.680 2.710 40 0 JFABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1CCC[NH+]1CCOCC1 ZINC000260926909 570164764 /nfs/dbraw/zinc/16/47/64/570164764.db2.gz WWNPZXYZNBTLPS-UEVCKROQSA-N 1 2 455.628 2.757 40 0 JFABLO Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)CC1=O ZINC000408576935 570205994 /nfs/dbraw/zinc/20/59/94/570205994.db2.gz HKJLJTCSIATYSF-GOSISDBHSA-N 1 2 484.984 2.702 40 0 JFABLO O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408593335 570209765 /nfs/dbraw/zinc/20/97/65/570209765.db2.gz NHMJYNWXJQOGLY-UHFFFAOYSA-N 1 2 454.980 2.733 40 0 JFABLO O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCOCC3)nc(NCCC3=CCCCC3)[nH+]2)C1 ZINC000001078200 194019474 /nfs/dbraw/zinc/01/94/74/194019474.db2.gz CWWVSVABIHIOJU-RTWAWAEBSA-N 1 2 477.613 2.796 40 0 JFABLO O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(NCCC3=CCCCC3)[nH+]c(N3CCOCC3)n2)C1 ZINC000001078200 194019477 /nfs/dbraw/zinc/01/94/77/194019477.db2.gz CWWVSVABIHIOJU-RTWAWAEBSA-N 1 2 477.613 2.796 40 0 JFABLO COc1ccc(CCn2nnnc2[C@@H](c2ccc(C)cc2)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000001353726 194100153 /nfs/dbraw/zinc/10/01/53/194100153.db2.gz MCBBBQGJTADRBR-HSZRJFAPSA-N 1 2 464.570 2.528 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1Cc1ccco1)C1CCCC1)OCCO3 ZINC000001373972 194107962 /nfs/dbraw/zinc/10/79/62/194107962.db2.gz JGXTWDPLHZCOSK-UHFFFAOYSA-N 1 2 462.510 2.872 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1Cc1ccco1)C1CCCC1)OCCO3 ZINC000001373972 194107965 /nfs/dbraw/zinc/10/79/65/194107965.db2.gz JGXTWDPLHZCOSK-UHFFFAOYSA-N 1 2 462.510 2.872 40 0 JFABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 ZINC000020674101 195199085 /nfs/dbraw/zinc/19/90/85/195199085.db2.gz QUVGPILAUHLEPG-GOSISDBHSA-N 1 2 460.494 2.752 40 0 JFABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2cc1C ZINC000057589938 195351649 /nfs/dbraw/zinc/35/16/49/195351649.db2.gz OCSAPAGHQVEJIV-HSZRJFAPSA-N 1 2 462.529 2.865 40 0 JFABLO COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(O)CC3)c(=O)[nH]c2cc1OC ZINC000057594953 195352445 /nfs/dbraw/zinc/35/24/45/195352445.db2.gz DWMQIXPWPMCOCI-QFIPXVFZSA-N 1 2 468.558 2.583 40 0 JFABLO COc1ccc(C[N@@H+]2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)cc1CN1CCOCC1 ZINC000057731368 195359171 /nfs/dbraw/zinc/35/91/71/195359171.db2.gz ZOIMVGOJMGTXEK-UHFFFAOYSA-N 1 2 467.614 2.818 40 0 JFABLO COc1ccc(C[N@H+]2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)cc1CN1CCOCC1 ZINC000057731368 195359173 /nfs/dbraw/zinc/35/91/73/195359173.db2.gz ZOIMVGOJMGTXEK-UHFFFAOYSA-N 1 2 467.614 2.818 40 0 JFABLO CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000022797713 523712805 /nfs/dbraw/zinc/71/28/05/523712805.db2.gz NCMYNTLEKUREPY-UHFFFAOYSA-N 1 2 494.640 2.739 40 0 JFABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000022532250 526741867 /nfs/dbraw/zinc/74/18/67/526741867.db2.gz KENWIZLTTVMPFG-UHFFFAOYSA-N 1 2 456.543 2.870 40 0 JFABLO O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCN(c3ccccc3)CC2)[C@H]1O ZINC000012489779 527331399 /nfs/dbraw/zinc/33/13/99/527331399.db2.gz DFRFPOHCFVWDOW-CSEOROSGSA-N 1 2 492.498 2.502 40 0 biogenic,in-vitro JFABLO CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2nnnn2Cc2ccco2)cc1 ZINC000008828639 554719013 /nfs/dbraw/zinc/71/90/13/554719013.db2.gz AGIDUZMUWQLWDE-IHWFROFDSA-N 1 2 479.541 2.808 40 0 JFABLO CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2nnnn2Cc2ccco2)cc1 ZINC000008828639 554719015 /nfs/dbraw/zinc/71/90/15/554719015.db2.gz AGIDUZMUWQLWDE-IHWFROFDSA-N 1 2 479.541 2.808 40 0 JFABLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(N3CCOCC3)nc(NCCC3=CCCCC3)[nH+]2)C1 ZINC000008869807 554763845 /nfs/dbraw/zinc/76/38/45/554763845.db2.gz CWWVSVABIHIOJU-LEWJYISDSA-N 1 2 477.613 2.796 40 0 JFABLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(NCCC3=CCCCC3)[nH+]c(N3CCOCC3)n2)C1 ZINC000008869807 554763846 /nfs/dbraw/zinc/76/38/46/554763846.db2.gz CWWVSVABIHIOJU-LEWJYISDSA-N 1 2 477.613 2.796 40 0 JFABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501030 555446963 /nfs/dbraw/zinc/44/69/63/555446963.db2.gz JIAFFONCMGSOOU-RBBKRZOGSA-N 1 2 454.575 2.728 40 0 JFABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501030 555446965 /nfs/dbraw/zinc/44/69/65/555446965.db2.gz JIAFFONCMGSOOU-RBBKRZOGSA-N 1 2 454.575 2.728 40 0 JFABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)c(Cl)c2)cc1 ZINC000019933700 555550957 /nfs/dbraw/zinc/55/09/57/555550957.db2.gz RKYQQHWBYTWMIG-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCN(C)CC3)c(Cl)c2)cc1 ZINC000019933700 555550960 /nfs/dbraw/zinc/55/09/60/555550960.db2.gz RKYQQHWBYTWMIG-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO CCN(c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000019937811 555554623 /nfs/dbraw/zinc/55/46/23/555554623.db2.gz GFOQMZZMUKFDMJ-JXMROGBWSA-N 1 2 457.596 2.709 40 0 JFABLO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2Cl)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010103976 555618213 /nfs/dbraw/zinc/61/82/13/555618213.db2.gz CZTZZZMHJJWANX-UHFFFAOYSA-N 1 2 465.945 2.755 40 0 JFABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1CCOC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020084092 555631529 /nfs/dbraw/zinc/63/15/29/555631529.db2.gz QHWNBEQCEMDCDV-QHCPKHFHSA-N 1 2 478.553 2.790 40 0 JFABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1CCOC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020084092 555631532 /nfs/dbraw/zinc/63/15/32/555631532.db2.gz QHWNBEQCEMDCDV-QHCPKHFHSA-N 1 2 478.553 2.790 40 0 JFABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1CCOC)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000020084215 555631608 /nfs/dbraw/zinc/63/16/08/555631608.db2.gz WFECJCLILSAWNJ-JOCHJYFZSA-N 1 2 462.510 2.501 40 0 JFABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1CCOC)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000020084215 555631610 /nfs/dbraw/zinc/63/16/10/555631610.db2.gz WFECJCLILSAWNJ-JOCHJYFZSA-N 1 2 462.510 2.501 40 0 JFABLO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 ZINC000020107724 555641867 /nfs/dbraw/zinc/64/18/67/555641867.db2.gz OJUSSFAUMPTGSB-UHFFFAOYSA-N 1 2 459.399 2.938 40 0 JFABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(OC)cc1 ZINC000015676442 555937550 /nfs/dbraw/zinc/93/75/50/555937550.db2.gz RENVBRQBADDQGE-FQEVSTJZSA-N 1 2 475.954 2.882 40 0 biogenic,in-vitro JFABLO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000022941671 555992652 /nfs/dbraw/zinc/99/26/52/555992652.db2.gz ABTVVXDTDKGTEQ-SFHVURJKSA-N 1 2 477.439 2.764 40 0 JFABLO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996775 556103163 /nfs/dbraw/zinc/10/31/63/556103163.db2.gz DFFMFVYYJCWRFH-KEXUJGGDSA-N 1 2 466.335 2.876 40 0 JFABLO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000015996775 556103168 /nfs/dbraw/zinc/10/31/68/556103168.db2.gz DFFMFVYYJCWRFH-KEXUJGGDSA-N 1 2 466.335 2.876 40 0 JFABLO COc1cc2cc(C[N@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000013033545 556232198 /nfs/dbraw/zinc/23/21/98/556232198.db2.gz XYMOFHYDWBYYNS-IBGZPJMESA-N 1 2 468.558 2.656 40 0 JFABLO COc1cc2cc(C[N@@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000013033545 556232200 /nfs/dbraw/zinc/23/22/00/556232200.db2.gz XYMOFHYDWBYYNS-IBGZPJMESA-N 1 2 468.558 2.656 40 0 JFABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000019563483 556354424 /nfs/dbraw/zinc/35/44/24/556354424.db2.gz WTTQSPAZSJEXCU-QHCPKHFHSA-N 1 2 474.565 2.947 40 0 JFABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000019563483 556354429 /nfs/dbraw/zinc/35/44/29/556354429.db2.gz WTTQSPAZSJEXCU-QHCPKHFHSA-N 1 2 474.565 2.947 40 0 JFABLO COCCn1nnnc1[C@@H](c1ccc2ncccc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019594017 556356059 /nfs/dbraw/zinc/35/60/59/556356059.db2.gz NPIGUYZNXNPKDW-RUZDIDTESA-N 1 2 487.564 2.504 40 0 JFABLO CN1CC[NH+](CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 ZINC000030866079 556383208 /nfs/dbraw/zinc/38/32/08/556383208.db2.gz RTJBGFXCUSHBLU-UHFFFAOYSA-N 1 2 450.992 2.508 40 0 JFABLO O=C(Nc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019824978 556396428 /nfs/dbraw/zinc/39/64/28/556396428.db2.gz BTZQFTPPDGVWME-UHFFFAOYSA-N 1 2 464.522 2.666 40 0 JFABLO NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc5c(c4)OCO5)n3)ccn2)CC1 ZINC000035424699 560081096 /nfs/dbraw/zinc/08/10/96/560081096.db2.gz SWJSVQUPGFDRJY-IBGZPJMESA-N 1 2 476.537 2.899 40 0 biogenic,in-vitro JFABLO NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc5c(c4)OCO5)n3)ccn2)CC1 ZINC000035424699 560081097 /nfs/dbraw/zinc/08/10/97/560081097.db2.gz SWJSVQUPGFDRJY-IBGZPJMESA-N 1 2 476.537 2.899 40 0 biogenic,in-vitro JFABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937374 569639140 /nfs/dbraw/zinc/63/91/40/569639140.db2.gz JIAFFONCMGSOOU-IRLDBZIGSA-N 1 2 454.575 2.728 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937374 569639141 /nfs/dbraw/zinc/63/91/41/569639141.db2.gz JIAFFONCMGSOOU-IRLDBZIGSA-N 1 2 454.575 2.728 40 0 JFABLO Cc1nc(Cn2cnc(-c3cc(C(=O)NCC[NH+]4CCOCC4)c4ccccn34)c2)cs1 ZINC000096154921 569736652 /nfs/dbraw/zinc/73/66/52/569736652.db2.gz GTXNYEGCZFVLPG-UHFFFAOYSA-N 1 2 450.568 2.678 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc([C@@H]4CCCN(C(=O)c5ccccc5)C4)n3)cc2)CC1 ZINC000036351143 569771240 /nfs/dbraw/zinc/77/12/40/569771240.db2.gz IDZACRPCMDMWEZ-OAQYLSRUSA-N 1 2 495.605 2.693 40 0 JFABLO CN1CC[N@H+](Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn21 ZINC000107189361 569856298 /nfs/dbraw/zinc/85/62/98/569856298.db2.gz ULKLHWBBWRPFIU-QHCPKHFHSA-N 1 2 455.566 2.586 40 0 JFABLO CN1CC[N@@H+](Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn21 ZINC000107189361 569856299 /nfs/dbraw/zinc/85/62/99/569856299.db2.gz ULKLHWBBWRPFIU-QHCPKHFHSA-N 1 2 455.566 2.586 40 0 JFABLO COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223165215 569901669 /nfs/dbraw/zinc/90/16/69/569901669.db2.gz ITUGTMKNLXJXJG-DNQXCXABSA-N 1 2 491.617 2.964 40 0 JFABLO CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000223312472 569906979 /nfs/dbraw/zinc/90/69/79/569906979.db2.gz HISAUVOYDWBIOO-UHFFFAOYSA-N 1 2 476.049 2.882 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1cccc2ccccc21 ZINC000223560630 569916098 /nfs/dbraw/zinc/91/60/98/569916098.db2.gz AXTOZDJFMFJEKQ-UHFFFAOYSA-N 1 2 467.591 2.893 40 0 JFABLO COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000224458591 569945139 /nfs/dbraw/zinc/94/51/39/569945139.db2.gz GMKJTQIHBCDSFR-HNNXBMFYSA-N 1 2 482.002 2.784 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCO2 ZINC000224665770 569952841 /nfs/dbraw/zinc/95/28/41/569952841.db2.gz WIAYUASJTUIYJC-WEVVVXLNSA-N 1 2 499.633 2.862 40 0 JFABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1Cl ZINC000408594396 569965501 /nfs/dbraw/zinc/96/55/01/569965501.db2.gz QGNFUPLXAXKBNV-YOCVDRLZSA-N 1 2 478.014 2.873 40 0 JFABLO CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408597483 569967437 /nfs/dbraw/zinc/96/74/37/569967437.db2.gz WXGKQPPEKZDCAG-CLNPQZTCSA-N 1 2 471.623 3.000 40 0 JFABLO COc1cccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2cc(C)ccc2OC)c1 ZINC000408620726 569977941 /nfs/dbraw/zinc/97/79/41/569977941.db2.gz LBLIFNSCZGWQFI-UHFFFAOYSA-N 1 2 472.567 2.611 40 0 JFABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cc(Cl)ccc2C)cc1 ZINC000408628106 569981365 /nfs/dbraw/zinc/98/13/65/569981365.db2.gz UDFGVBRENMIEIS-UHFFFAOYSA-N 1 2 466.003 2.601 40 0 JFABLO COC(=O)Cc1ccc(NC(=S)N2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000225223947 569983682 /nfs/dbraw/zinc/98/36/82/569983682.db2.gz ACOIEDSTLQFVHC-UHFFFAOYSA-N 1 2 473.595 2.943 40 0 JFABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1 ZINC000408636307 569986579 /nfs/dbraw/zinc/98/65/79/569986579.db2.gz NWRSYPRXNMPGLN-UHFFFAOYSA-N 1 2 458.367 2.947 40 0 JFABLO CCCn1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2sc1=O ZINC000225734951 570018581 /nfs/dbraw/zinc/01/85/81/570018581.db2.gz SZLWGUWUXIRRJK-UHFFFAOYSA-N 1 2 461.609 2.784 40 0 JFABLO O=c1sc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc2n1Cc1ccc(Cl)cc1 ZINC000225792158 570021985 /nfs/dbraw/zinc/02/19/85/570021985.db2.gz BGYCOAUFDHYSKU-UHFFFAOYSA-N 1 2 482.027 2.765 40 0 JFABLO CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904040 570026772 /nfs/dbraw/zinc/02/67/72/570026772.db2.gz SBAOEYUGCIXCAW-IBGZPJMESA-N 1 2 461.680 2.710 40 0 JFABLO FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905680 570026918 /nfs/dbraw/zinc/02/69/18/570026918.db2.gz YBFBLLBOUSKDFA-UHFFFAOYSA-N 1 2 466.533 2.677 40 0 JFABLO Cc1cccc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000253500362 570101503 /nfs/dbraw/zinc/10/15/03/570101503.db2.gz HCDYZFDGSMYCGW-IFMALSPDSA-N 1 2 454.575 2.996 40 0 JFABLO Cc1cccc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000253500362 570101504 /nfs/dbraw/zinc/10/15/04/570101504.db2.gz HCDYZFDGSMYCGW-IFMALSPDSA-N 1 2 454.575 2.996 40 0 JFABLO CNc1cc([C@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)nc(C)n1 ZINC000257206445 570109882 /nfs/dbraw/zinc/10/98/82/570109882.db2.gz BDLQWNCMUWJORV-RUZDIDTESA-N 1 2 453.587 2.732 40 0 JFABLO CCc1ccccc1NC(=O)C[N@@H+]1CC[C@@H]2[C@@H](c3ccccc3)N(C(C)=O)C[C@]2(NC(C)=O)C1 ZINC000257210485 570111233 /nfs/dbraw/zinc/11/12/33/570111233.db2.gz BUVPHXSVCLXQRI-XSBVVTFOSA-N 1 2 462.594 2.988 40 0 JFABLO CCc1ccccc1NC(=O)C[N@H+]1CC[C@@H]2[C@@H](c3ccccc3)N(C(C)=O)C[C@]2(NC(C)=O)C1 ZINC000257210485 570111234 /nfs/dbraw/zinc/11/12/34/570111234.db2.gz BUVPHXSVCLXQRI-XSBVVTFOSA-N 1 2 462.594 2.988 40 0 JFABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCCCNC(=O)c1cccnc1 ZINC000257221740 570114632 /nfs/dbraw/zinc/11/46/32/570114632.db2.gz DQHZQMJGYORWMY-MHZLTWQESA-N 1 2 490.608 2.805 40 0 JFABLO C[C@]1(O)C[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@H]1Oc1ccccc1 ZINC000257255899 570124921 /nfs/dbraw/zinc/12/49/21/570124921.db2.gz KJIXEXOIFXCWHX-ZCYQVOJMSA-N 1 2 487.622 2.704 40 0 JFABLO C[C@]1(O)C[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@H]1Oc1ccccc1 ZINC000257255899 570124922 /nfs/dbraw/zinc/12/49/22/570124922.db2.gz KJIXEXOIFXCWHX-ZCYQVOJMSA-N 1 2 487.622 2.704 40 0 JFABLO COCCn1cnc2cc(C(=O)N(C)C[C@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)ccc21 ZINC000257274151 570130893 /nfs/dbraw/zinc/13/08/93/570130893.db2.gz NJTSLKBBMPQEDM-AREMUKBSSA-N 1 2 474.565 2.648 40 0 JFABLO O=C(C[N@H+]1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1)NC(c1ccccc1)c1ccccc1 ZINC000257336321 570149430 /nfs/dbraw/zinc/14/94/30/570149430.db2.gz YNXLCZYSHHIIGZ-SVBPBHIXSA-N 1 2 470.617 2.760 40 0 JFABLO O=C(C[N@@H+]1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1)NC(c1ccccc1)c1ccccc1 ZINC000257336321 570149431 /nfs/dbraw/zinc/14/94/31/570149431.db2.gz YNXLCZYSHHIIGZ-SVBPBHIXSA-N 1 2 470.617 2.760 40 0 JFABLO CCc1ccc(NC(=O)C[N@@H+]2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)cc1 ZINC000257337207 570149587 /nfs/dbraw/zinc/14/95/87/570149587.db2.gz YRWVDLSUZIBBLI-ZRJLEYOISA-N 1 2 462.594 2.988 40 0 JFABLO CCc1ccc(NC(=O)C[N@H+]2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)cc1 ZINC000257337207 570149588 /nfs/dbraw/zinc/14/95/88/570149588.db2.gz YRWVDLSUZIBBLI-ZRJLEYOISA-N 1 2 462.594 2.988 40 0 JFABLO O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408587773 570208399 /nfs/dbraw/zinc/20/83/99/570208399.db2.gz CEHFKMNRZUPJIA-BVRWQAIYSA-N 1 2 453.608 2.945 40 0 JFABLO CC1(C)C[C@H](NC(=O)c2ccco2)[C@@]2(CCC(=O)NCC[NH+]3CCOCC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531509 291481774 /nfs/dbraw/zinc/48/17/74/291481774.db2.gz XILFXXXBDSLCQJ-KCXKOMAXSA-N 1 2 475.630 2.574 40 0 biogenic,in-vitro JFABLO CC1=C[C@@H](CNS(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030879954 291482793 /nfs/dbraw/zinc/48/27/93/291482793.db2.gz PDRKGFRINQUTBS-ACRUOGEOSA-N 1 2 483.700 2.720 40 0 biogenic,in-vitro JFABLO CCOc1ccc(C(=O)NC2CC[NH+](Cc3nnnn3Cc3ccc(OC)cc3)CC2)cc1 ZINC000012644745 195073516 /nfs/dbraw/zinc/07/35/16/195073516.db2.gz XTOIHMJZQJXXGO-UHFFFAOYSA-N 1 2 450.543 2.523 40 0 JFABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)C)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000057530847 195350370 /nfs/dbraw/zinc/35/03/70/195350370.db2.gz MIAPGGGYASFRAP-FQEVSTJZSA-N 1 2 452.559 2.943 40 0 JFABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C ZINC000057589668 195351511 /nfs/dbraw/zinc/35/15/11/195351511.db2.gz OFUJZWWSSCCRJV-QHCPKHFHSA-N 1 2 462.529 2.865 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594857 195352101 /nfs/dbraw/zinc/35/21/01/195352101.db2.gz VUPAVWFAOQCXMI-HSZRJFAPSA-N 1 2 460.538 2.508 40 0 JFABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057640320 195353839 /nfs/dbraw/zinc/35/38/39/195353839.db2.gz KFFNYRLGECKLJC-UHFFFAOYSA-N 1 2 450.518 2.649 40 0 JFABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057640320 195353840 /nfs/dbraw/zinc/35/38/40/195353840.db2.gz KFFNYRLGECKLJC-UHFFFAOYSA-N 1 2 450.518 2.649 40 0 JFABLO Cn1c2nc(C[N@@H+]3CCc4ccccc4C3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000096306529 130056960 /nfs/dbraw/zinc/05/69/60/130056960.db2.gz NDFSJGJFJVAVJB-UHFFFAOYSA-N 1 2 494.393 2.803 40 0 JFABLO Cn1c2nc(C[N@H+]3CCc4ccccc4C3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000096306529 130056963 /nfs/dbraw/zinc/05/69/63/130056963.db2.gz NDFSJGJFJVAVJB-UHFFFAOYSA-N 1 2 494.393 2.803 40 0 JFABLO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NC(C)C ZINC000016575474 523648408 /nfs/dbraw/zinc/64/84/08/523648408.db2.gz SLTLEBKUAUKQIC-JXMROGBWSA-N 1 2 457.596 2.853 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 ZINC000014867856 523914345 /nfs/dbraw/zinc/91/43/45/523914345.db2.gz HJKZXVULEOHFHL-UHFFFAOYSA-N 1 2 464.396 2.730 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Br)cc1 ZINC000020495129 525150150 /nfs/dbraw/zinc/15/01/50/525150150.db2.gz FDLPFXWBPFSASM-UHFFFAOYSA-N 1 2 463.357 2.717 40 0 JFABLO CS(=O)(=O)N1C[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)Oc2ccc(Cl)cc21 ZINC000020486636 525185044 /nfs/dbraw/zinc/18/50/44/525185044.db2.gz LLUBFSFTAJTWCR-PABBZOGXSA-N 1 2 475.998 2.725 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466500 526050858 /nfs/dbraw/zinc/05/08/58/526050858.db2.gz WZTONKIFGNXPPQ-CCIZZTQPSA-N 1 2 491.717 2.959 40 0 biogenic,in-vitro JFABLO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc2c1 ZINC000000875532 553812694 /nfs/dbraw/zinc/81/26/94/553812694.db2.gz RGKAJHGHQWYLOJ-UHFFFAOYSA-N 1 2 454.596 2.947 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013495980 555409899 /nfs/dbraw/zinc/40/98/99/555409899.db2.gz BKYSAWYCHWDWEV-OAQYLSRUSA-N 1 2 452.515 2.500 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013495980 555409905 /nfs/dbraw/zinc/40/99/05/555409905.db2.gz BKYSAWYCHWDWEV-OAQYLSRUSA-N 1 2 452.515 2.500 40 0 JFABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498790 555424749 /nfs/dbraw/zinc/42/47/49/555424749.db2.gz LSNWWZRXRQLVTE-OAQYLSRUSA-N 1 2 470.574 2.623 40 0 JFABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498790 555424751 /nfs/dbraw/zinc/42/47/51/555424751.db2.gz LSNWWZRXRQLVTE-OAQYLSRUSA-N 1 2 470.574 2.623 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501005 555446311 /nfs/dbraw/zinc/44/63/11/555446311.db2.gz ROIVOHNGUITHMN-SFTDATJTSA-N 1 2 454.575 2.646 40 0 JFABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501005 555446313 /nfs/dbraw/zinc/44/63/13/555446313.db2.gz ROIVOHNGUITHMN-SFTDATJTSA-N 1 2 454.575 2.646 40 0 JFABLO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000013633429 555543535 /nfs/dbraw/zinc/54/35/35/555543535.db2.gz LDFZSLYIRXYQSO-DHZHZOJOSA-N 1 2 471.623 2.954 40 0 JFABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000019929956 555547174 /nfs/dbraw/zinc/54/71/74/555547174.db2.gz IQVPQSKOKCKXCV-DHZHZOJOSA-N 1 2 471.623 2.872 40 0 JFABLO CCN(c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000019938057 555555461 /nfs/dbraw/zinc/55/54/61/555555461.db2.gz TXLNMCQZFIPORM-UHFFFAOYSA-N 1 2 456.568 2.992 40 0 JFABLO CCOCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000019941000 555559492 /nfs/dbraw/zinc/55/94/92/555559492.db2.gz GPIYEGUSDQLWCU-UHFFFAOYSA-N 1 2 460.644 2.580 40 0 JFABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC ZINC000019941011 555559843 /nfs/dbraw/zinc/55/98/43/555559843.db2.gz BDQDKCWDJHFTKD-UHFFFAOYSA-N 1 2 496.633 2.754 40 0 JFABLO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013712413 555589779 /nfs/dbraw/zinc/58/97/79/555589779.db2.gz VOYMBHWMIGVHEH-FQEVSTJZSA-N 1 2 494.013 2.958 40 0 JFABLO O=C(Nc1ccccc1F)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000020109252 555645307 /nfs/dbraw/zinc/64/53/07/555645307.db2.gz MUKOOHKITLDJSG-UHFFFAOYSA-N 1 2 482.512 2.805 40 0 JFABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150772 555667438 /nfs/dbraw/zinc/66/74/38/555667438.db2.gz QGKJXAMFYPSPLC-QILISPFLSA-N 1 2 496.585 2.881 40 0 JFABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccc2cccnc21 ZINC000015676415 555937583 /nfs/dbraw/zinc/93/75/83/555937583.db2.gz FBNPVWBVISTJTL-NRFANRHFSA-N 1 2 492.557 2.777 40 0 biogenic,in-vitro JFABLO CCCn1nc(C)c2c1nc(-c1cnn(C)c1C)cc2C(=O)N1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000022711929 555945964 /nfs/dbraw/zinc/94/59/64/555945964.db2.gz IKWSNIHECAJBCV-UHFFFAOYSA-N 1 2 475.601 2.550 40 0 JFABLO COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccncc3)CC2)cc(OC)c1OC ZINC000022928729 555980149 /nfs/dbraw/zinc/98/01/49/555980149.db2.gz BRVZBUKYASAXKF-QFIPXVFZSA-N 1 2 481.601 2.756 40 0 JFABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000025586771 556226727 /nfs/dbraw/zinc/22/67/27/556226727.db2.gz YKQHZSAJYPLRKJ-OAQYLSRUSA-N 1 2 492.041 2.889 40 0 JFABLO CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030879948 556386126 /nfs/dbraw/zinc/38/61/26/556386126.db2.gz FWYGXYNPFKFXSC-SDHOMARFSA-N 1 2 491.698 2.799 40 0 biogenic,in-vitro JFABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1cccc(Cl)c1 ZINC000225389275 560043984 /nfs/dbraw/zinc/04/39/84/560043984.db2.gz CHIJPJYEXDELHX-UXHICEINSA-N 1 2 493.913 2.917 40 0 biogenic,in-vitro JFABLO COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000008666912 562948970 /nfs/dbraw/zinc/94/89/70/562948970.db2.gz ANNBSFWLDYRPAN-HSZRJFAPSA-N 1 2 460.538 2.724 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000033937060 569638469 /nfs/dbraw/zinc/63/84/69/569638469.db2.gz YTMFZPDRPPWYBJ-DENIHFKCSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000033937060 569638470 /nfs/dbraw/zinc/63/84/70/569638470.db2.gz YTMFZPDRPPWYBJ-DENIHFKCSA-N 1 2 454.575 2.646 40 0 JFABLO COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC[NH+]4CCOCC4)o3)cc2)cc1 ZINC000035315156 569680497 /nfs/dbraw/zinc/68/04/97/569680497.db2.gz ZGPMDAZDNQGQFM-UHFFFAOYSA-N 1 2 476.580 2.970 40 0 JFABLO CN1CC[N@H+](Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn21 ZINC000096156657 569736936 /nfs/dbraw/zinc/73/69/36/569736936.db2.gz ULKLHWBBWRPFIU-HSZRJFAPSA-N 1 2 455.566 2.586 40 0 JFABLO CN1CC[N@@H+](Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn21 ZINC000096156657 569736937 /nfs/dbraw/zinc/73/69/37/569736937.db2.gz ULKLHWBBWRPFIU-HSZRJFAPSA-N 1 2 455.566 2.586 40 0 JFABLO O=C(Nc1nnc(S(=O)(=O)NCCC[N@@H+]2CCc3ccccc3C2)s1)c1ccccc1 ZINC000222992877 569896432 /nfs/dbraw/zinc/89/64/32/569896432.db2.gz HKNWWJGZCTUXDD-UHFFFAOYSA-N 1 2 457.581 2.517 40 0 JFABLO O=C(Nc1nnc(S(=O)(=O)NCCC[N@H+]2CCc3ccccc3C2)s1)c1ccccc1 ZINC000222992877 569896433 /nfs/dbraw/zinc/89/64/33/569896433.db2.gz HKNWWJGZCTUXDD-UHFFFAOYSA-N 1 2 457.581 2.517 40 0 JFABLO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1F ZINC000223077288 569898732 /nfs/dbraw/zinc/89/87/32/569898732.db2.gz DVZMKBJGHNBEFB-UHFFFAOYSA-N 1 2 463.575 2.521 40 0 JFABLO COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223165888 569901673 /nfs/dbraw/zinc/90/16/73/569901673.db2.gz UYIBWZMJSBJVQO-ZEQRLZLVSA-N 1 2 491.617 2.964 40 0 JFABLO Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(-n4cc[nH+]c4)cc3)s2)cc1 ZINC000223167080 569901756 /nfs/dbraw/zinc/90/17/56/569901756.db2.gz UQQLTUVZXUWBKW-UHFFFAOYSA-N 1 2 454.537 2.763 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000223258521 569905117 /nfs/dbraw/zinc/90/51/17/569905117.db2.gz ICUBUHATJCAWEC-UHFFFAOYSA-N 1 2 455.502 2.880 40 0 JFABLO CC(C)Sc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)s1 ZINC000223868990 569925698 /nfs/dbraw/zinc/92/56/98/569925698.db2.gz SANOVFIEIPUUSQ-UHFFFAOYSA-N 1 2 476.049 2.880 40 0 JFABLO Cc1ccc(C)c(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224032646 569931247 /nfs/dbraw/zinc/93/12/47/569931247.db2.gz UVRRCZAEZFFVCL-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408600808 569968825 /nfs/dbraw/zinc/96/88/25/569968825.db2.gz COOBTMDTPICKGK-HXUWFJFHSA-N 1 2 459.612 2.733 40 0 JFABLO COc1ccc(C)cc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(C)cc1 ZINC000408611129 569972688 /nfs/dbraw/zinc/97/26/88/569972688.db2.gz RXKHFYFINHMBFW-UHFFFAOYSA-N 1 2 456.568 2.910 40 0 JFABLO CCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1OCC ZINC000225065653 569973016 /nfs/dbraw/zinc/97/30/16/569973016.db2.gz AXNOLIYUEWZTSM-UHFFFAOYSA-N 1 2 461.584 2.981 40 0 JFABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1 ZINC000408615789 569975022 /nfs/dbraw/zinc/97/50/22/569975022.db2.gz SGQYLNXFAWALKF-FQEVSTJZSA-N 1 2 475.549 2.768 40 0 JFABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408619339 569977240 /nfs/dbraw/zinc/97/72/40/569977240.db2.gz HIABOKBJZGWXSU-UHFFFAOYSA-N 1 2 472.567 2.611 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1cccc(C)c1 ZINC000408623511 569979369 /nfs/dbraw/zinc/97/93/69/569979369.db2.gz RTWIZRNLWYPVBI-UHFFFAOYSA-N 1 2 456.568 2.910 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230379 570056517 /nfs/dbraw/zinc/05/65/17/570056517.db2.gz QGKJXAMFYPSPLC-UXGLMHHASA-N 1 2 496.585 2.881 40 0 JFABLO Cc1ncoc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000257225676 570115818 /nfs/dbraw/zinc/11/58/18/570115818.db2.gz FHHGDOZPPTUXDE-LWSSLDFYSA-N 1 2 480.540 2.624 40 0 JFABLO CC(=O)N1CC[N@@H+](CC(=O)NCc2nc3ccccc3n2C)C[C@H](Cc2cncc3ccccc32)C1 ZINC000257295786 570137170 /nfs/dbraw/zinc/13/71/70/570137170.db2.gz QZWBJAMBMISHKB-NRFANRHFSA-N 1 2 484.604 2.761 40 0 JFABLO CC(=O)N1CC[N@H+](CC(=O)NCc2nc3ccccc3n2C)C[C@H](Cc2cncc3ccccc32)C1 ZINC000257295786 570137171 /nfs/dbraw/zinc/13/71/71/570137171.db2.gz QZWBJAMBMISHKB-NRFANRHFSA-N 1 2 484.604 2.761 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2cn3ccnc3cn2)CC1 ZINC000257336368 570149452 /nfs/dbraw/zinc/14/94/52/570149452.db2.gz YOCGYDOYYZIHCT-OAQYLSRUSA-N 1 2 463.582 2.925 40 0 JFABLO C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000260739822 570155809 /nfs/dbraw/zinc/15/58/09/570155809.db2.gz PRKRXYBQMFDXIK-OALUTQOASA-N 1 2 461.680 2.568 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+]3CCOCC3)C2)cc1 ZINC000260897413 570162442 /nfs/dbraw/zinc/16/24/42/570162442.db2.gz INSBYAFBBSTINJ-QHCPKHFHSA-N 1 2 471.623 2.544 40 0 JFABLO CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408591548 570209255 /nfs/dbraw/zinc/20/92/55/570209255.db2.gz IRKPSVXWFGHLER-UHFFFAOYSA-N 1 2 482.002 2.992 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1 ZINC000408592203 570209375 /nfs/dbraw/zinc/20/93/75/570209375.db2.gz KOKOLUZTEQGVER-LKYAVPRHSA-N 1 2 483.634 2.954 40 0 JFABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C ZINC000057589670 195351507 /nfs/dbraw/zinc/35/15/07/195351507.db2.gz OFUJZWWSSCCRJV-HSZRJFAPSA-N 1 2 462.529 2.865 40 0 JFABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)C)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000057608076 195353381 /nfs/dbraw/zinc/35/33/81/195353381.db2.gz UTTHMCXDCMSVKC-FQEVSTJZSA-N 1 2 452.559 2.943 40 0 JFABLO COCCn1nnnc1[C@@H](c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000096299524 130053167 /nfs/dbraw/zinc/05/31/67/130053167.db2.gz GVTBKAILFKYIPA-JOCHJYFZSA-N 1 2 456.978 2.889 40 0 JFABLO CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2nnnn2C(C)(C)C)cc1 ZINC000004399770 521504263 /nfs/dbraw/zinc/50/42/63/521504263.db2.gz FOODIZRFHBFNPF-YQQQUEKLSA-N 1 2 455.563 2.922 40 0 JFABLO CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2nnnn2C(C)(C)C)cc1 ZINC000004399770 521504270 /nfs/dbraw/zinc/50/42/70/521504270.db2.gz FOODIZRFHBFNPF-YQQQUEKLSA-N 1 2 455.563 2.922 40 0 JFABLO COc1cc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccncc3)CC2)cc(OC)c1OC ZINC000022928727 522951161 /nfs/dbraw/zinc/95/11/61/522951161.db2.gz BRVZBUKYASAXKF-JOCHJYFZSA-N 1 2 481.601 2.756 40 0 JFABLO CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2C[NH+]2CCOCC2)c1=O ZINC000020503619 525346987 /nfs/dbraw/zinc/34/69/87/525346987.db2.gz WHRLRQQTNXJYKA-AZUAARDMSA-N 1 2 453.608 2.656 40 0 biogenic,in-vitro JFABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000880008 553816787 /nfs/dbraw/zinc/81/67/87/553816787.db2.gz DOAADJXGEZHGFS-UHFFFAOYSA-N 1 2 466.607 2.746 40 0 JFABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3Cc3ccccc3)cc12 ZINC000000927040 553863766 /nfs/dbraw/zinc/86/37/66/553863766.db2.gz XNDIVIVTSUHNTE-UHFFFAOYSA-N 1 2 487.608 2.514 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000000927069 553863800 /nfs/dbraw/zinc/86/38/00/553863800.db2.gz UKLSWGSHBLEHSG-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000000927069 553863804 /nfs/dbraw/zinc/86/38/04/553863804.db2.gz UKLSWGSHBLEHSG-UHFFFAOYSA-N 1 2 474.565 2.939 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495557 555408133 /nfs/dbraw/zinc/40/81/33/555408133.db2.gz BMSVTIBRIMWQGY-IRFCIJBXSA-N 1 2 496.568 2.555 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495557 555408136 /nfs/dbraw/zinc/40/81/36/555408136.db2.gz BMSVTIBRIMWQGY-IRFCIJBXSA-N 1 2 496.568 2.555 40 0 JFABLO Cc1cccc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500543 555441433 /nfs/dbraw/zinc/44/14/33/555441433.db2.gz HCDYZFDGSMYCGW-UNMCSNQZSA-N 1 2 454.575 2.584 40 0 JFABLO Cc1cccc2cc(C[N@H+](CCCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500543 555441435 /nfs/dbraw/zinc/44/14/35/555441435.db2.gz HCDYZFDGSMYCGW-UNMCSNQZSA-N 1 2 454.575 2.584 40 0 JFABLO CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013565039 555500877 /nfs/dbraw/zinc/50/08/77/555500877.db2.gz MMQZSWIUQAYRFT-UHFFFAOYSA-N 1 2 466.538 2.618 40 0 JFABLO O=C(Nc1ccc(F)cc1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000020109250 555645279 /nfs/dbraw/zinc/64/52/79/555645279.db2.gz BPALBQZHNCFVNJ-UHFFFAOYSA-N 1 2 482.512 2.805 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3-n3cc[nH+]c3)C2)cc1 ZINC000020112754 555650208 /nfs/dbraw/zinc/65/02/08/555650208.db2.gz YMDMCIVAVIUTTQ-IBGZPJMESA-N 1 2 454.552 2.598 40 0 JFABLO Clc1ccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020556165 555808082 /nfs/dbraw/zinc/80/80/82/555808082.db2.gz YPPQEXGHFSMEAL-NRFANRHFSA-N 1 2 451.962 2.565 40 0 JFABLO COCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O ZINC000019823355 556393376 /nfs/dbraw/zinc/39/33/76/556393376.db2.gz WMCVOZGMGYUGRL-UHFFFAOYSA-N 1 2 467.035 2.535 40 0 JFABLO O=C(Nc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1nnnn1Cc1ccc2c(c1)OCO2 ZINC000008673140 562950109 /nfs/dbraw/zinc/95/01/09/562950109.db2.gz OXURZZJJFNIHHM-IHWFROFDSA-N 1 2 461.526 2.767 40 0 JFABLO O=C(Nc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1nnnn1Cc1ccc2c(c1)OCO2 ZINC000008673140 562950111 /nfs/dbraw/zinc/95/01/11/562950111.db2.gz OXURZZJJFNIHHM-IHWFROFDSA-N 1 2 461.526 2.767 40 0 JFABLO C[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc2c(c1)OCCO2 ZINC000222723223 569889553 /nfs/dbraw/zinc/88/95/53/569889553.db2.gz FNAPCHXKEMEGQJ-HNNXBMFYSA-N 1 2 479.986 2.538 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000222926766 569894578 /nfs/dbraw/zinc/89/45/78/569894578.db2.gz PVUJXOFECSOGTR-GOSISDBHSA-N 1 2 461.965 2.887 40 0 JFABLO COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222999266 569896544 /nfs/dbraw/zinc/89/65/44/569896544.db2.gz OIKVVHURVMKOKD-LJQANCHMSA-N 1 2 474.001 2.757 40 0 JFABLO COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222999203 569896583 /nfs/dbraw/zinc/89/65/83/569896583.db2.gz OIKVVHURVMKOKD-IBGZPJMESA-N 1 2 474.001 2.757 40 0 JFABLO COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223274757 569905853 /nfs/dbraw/zinc/90/58/53/569905853.db2.gz KVWNJLFFVGTFCE-VWLOTQADSA-N 1 2 467.610 2.740 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000224869393 569961045 /nfs/dbraw/zinc/96/10/45/569961045.db2.gz NYWNVUOCCOPGKG-UHFFFAOYSA-N 1 2 455.502 2.713 40 0 JFABLO COc1ccc(N([C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408605721 569970875 /nfs/dbraw/zinc/97/08/75/569970875.db2.gz JYFXAPFDZJMADW-OSICKASQSA-N 1 2 457.596 2.707 40 0 JFABLO Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408614663 569974036 /nfs/dbraw/zinc/97/40/36/569974036.db2.gz GAXWYQLVRPTILH-FQEVSTJZSA-N 1 2 475.549 2.768 40 0 JFABLO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408618303 569976652 /nfs/dbraw/zinc/97/66/52/569976652.db2.gz FZXKFDYLMBTOPD-UHFFFAOYSA-N 1 2 486.421 2.633 40 0 JFABLO Cc1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000408621484 569978294 /nfs/dbraw/zinc/97/82/94/569978294.db2.gz LIMXQSMHPKFSMC-UHFFFAOYSA-N 1 2 451.976 2.901 40 0 JFABLO O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCC[NH+]1CCOCC1 ZINC000408624209 569979643 /nfs/dbraw/zinc/97/96/43/569979643.db2.gz UZBNVTWHKDAOLL-UHFFFAOYSA-N 1 2 486.421 2.633 40 0 JFABLO COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)Cc1ccccc1 ZINC000408635865 569986165 /nfs/dbraw/zinc/98/61/65/569986165.db2.gz IQKKLCVXUMQOSA-UHFFFAOYSA-N 1 2 476.986 2.943 40 0 JFABLO CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)s1 ZINC000225511840 570001208 /nfs/dbraw/zinc/00/12/08/570001208.db2.gz FUJVNYFNVLUTGD-UHFFFAOYSA-N 1 2 476.049 2.882 40 0 JFABLO FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905712 570027053 /nfs/dbraw/zinc/02/70/53/570027053.db2.gz ZEWJUMMSCBDPMY-UHFFFAOYSA-N 1 2 452.506 2.634 40 0 JFABLO COc1cccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253399744 570096363 /nfs/dbraw/zinc/09/63/63/570096363.db2.gz JVYQUKJGWACOCG-RSEQLOHWSA-N 1 2 493.604 2.858 40 0 JFABLO COc1cccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253399744 570096364 /nfs/dbraw/zinc/09/63/64/570096364.db2.gz JVYQUKJGWACOCG-RSEQLOHWSA-N 1 2 493.604 2.858 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500319 570101369 /nfs/dbraw/zinc/10/13/69/570101369.db2.gz BMSVTIBRIMWQGY-SVFBPWRDSA-N 1 2 496.568 2.967 40 0 JFABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500319 570101370 /nfs/dbraw/zinc/10/13/70/570101370.db2.gz BMSVTIBRIMWQGY-SVFBPWRDSA-N 1 2 496.568 2.967 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 ZINC000253500404 570101700 /nfs/dbraw/zinc/10/17/00/570101700.db2.gz KJZBLCAHNHMBSH-IFMALSPDSA-N 1 2 454.575 2.996 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 ZINC000253500404 570101701 /nfs/dbraw/zinc/10/17/01/570101701.db2.gz KJZBLCAHNHMBSH-IFMALSPDSA-N 1 2 454.575 2.996 40 0 JFABLO CNc1cc([C@@]2(C)CCCN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)C2)nc(C)n1 ZINC000257203061 570108892 /nfs/dbraw/zinc/10/88/92/570108892.db2.gz AONAARNRHQPARU-VWLOTQADSA-N 1 2 453.587 2.732 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CC[C@]2(CN(Cc3ccccc3)C(=O)O2)C1 ZINC000257219153 570113931 /nfs/dbraw/zinc/11/39/31/570113931.db2.gz DFUXIJBQSOHQQV-AREMUKBSSA-N 1 2 465.550 2.635 40 0 JFABLO CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000257254973 570124631 /nfs/dbraw/zinc/12/46/31/570124631.db2.gz KFONEVKUKUGYKH-AREMUKBSSA-N 1 2 456.550 2.978 40 0 JFABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccc(F)cc1 ZINC000257275675 570131313 /nfs/dbraw/zinc/13/13/13/570131313.db2.gz NQKWAIZCBKXIQB-JYFHCDHNSA-N 1 2 484.572 2.885 40 0 JFABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccc(F)cc1 ZINC000257275675 570131314 /nfs/dbraw/zinc/13/13/14/570131314.db2.gz NQKWAIZCBKXIQB-JYFHCDHNSA-N 1 2 484.572 2.885 40 0 JFABLO CC(=O)N1CC[N@H+](CC(=O)Nc2ccc3c(c2)OCCO3)C[C@H](Cc2cncc3ccccc32)C1 ZINC000257285723 570134309 /nfs/dbraw/zinc/13/43/09/570134309.db2.gz PIMLETYNQNCYQW-FQEVSTJZSA-N 1 2 474.561 2.968 40 0 JFABLO CC(=O)N1CC[N@@H+](CC(=O)Nc2ccc3c(c2)OCCO3)C[C@H](Cc2cncc3ccccc32)C1 ZINC000257285723 570134310 /nfs/dbraw/zinc/13/43/10/570134310.db2.gz PIMLETYNQNCYQW-FQEVSTJZSA-N 1 2 474.561 2.968 40 0 JFABLO CNC(=O)c1sc2nc([C@H]3CCCC[N@@H+]3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N ZINC000257296914 570137477 /nfs/dbraw/zinc/13/74/77/570137477.db2.gz REZSBVJFYKTUHK-LJQANCHMSA-N 1 2 491.621 2.968 40 0 JFABLO CNC(=O)c1sc2nc([C@H]3CCCC[N@H+]3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N ZINC000257296914 570137478 /nfs/dbraw/zinc/13/74/78/570137478.db2.gz REZSBVJFYKTUHK-LJQANCHMSA-N 1 2 491.621 2.968 40 0 JFABLO CNC(=O)c1sc2nc([C@@H]3CCCC[N@@H+]3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N ZINC000257296913 570137526 /nfs/dbraw/zinc/13/75/26/570137526.db2.gz REZSBVJFYKTUHK-IBGZPJMESA-N 1 2 491.621 2.968 40 0 JFABLO CNC(=O)c1sc2nc([C@@H]3CCCC[N@H+]3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N ZINC000257296913 570137527 /nfs/dbraw/zinc/13/75/27/570137527.db2.gz REZSBVJFYKTUHK-IBGZPJMESA-N 1 2 491.621 2.968 40 0 JFABLO Cc1nc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[NH+]2CCN(c3ccccc3)CC2)co1 ZINC000257297789 570137795 /nfs/dbraw/zinc/13/77/95/570137795.db2.gz RIUMRHBLFZIJQP-VGCGRUFVSA-N 1 2 480.540 2.624 40 0 JFABLO Cc1cc(NC(=O)C[N@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)nn1C ZINC000257308444 570140903 /nfs/dbraw/zinc/14/09/03/570140903.db2.gz TWSDXSSUOZTGOL-FQEVSTJZSA-N 1 2 476.585 2.516 40 0 JFABLO Cc1cc(NC(=O)C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)nn1C ZINC000257308444 570140905 /nfs/dbraw/zinc/14/09/05/570140905.db2.gz TWSDXSSUOZTGOL-FQEVSTJZSA-N 1 2 476.585 2.516 40 0 JFABLO COc1cc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1OC ZINC000261363414 570167954 /nfs/dbraw/zinc/16/79/54/570167954.db2.gz RUEJCLLIVWEYJB-NRFANRHFSA-O 1 2 455.516 2.798 40 0 JFABLO CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408576333 570205897 /nfs/dbraw/zinc/20/58/97/570205897.db2.gz GLLPLFCIBQYCEM-HXUWFJFHSA-N 1 2 494.592 2.529 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641813 195356078 /nfs/dbraw/zinc/35/60/78/195356078.db2.gz IIPOXJJHARQFLZ-SIKLNZKXSA-N 1 2 482.585 2.827 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641813 195356080 /nfs/dbraw/zinc/35/60/80/195356080.db2.gz IIPOXJJHARQFLZ-SIKLNZKXSA-N 1 2 482.585 2.827 40 0 JFABLO COc1ccc(Cn2nnnc2C[N@H+](CCCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000057642681 195356436 /nfs/dbraw/zinc/35/64/36/195356436.db2.gz WISXLVSBRAAKMB-UHFFFAOYSA-N 1 2 462.554 2.573 40 0 JFABLO COc1ccc(Cn2nnnc2C[N@@H+](CCCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000057642681 195356438 /nfs/dbraw/zinc/35/64/38/195356438.db2.gz WISXLVSBRAAKMB-UHFFFAOYSA-N 1 2 462.554 2.573 40 0 JFABLO CCOC(=O)C1=C(C[N@H+](C)Cc2c(C)nn(CC)c2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820727 520509607 /nfs/dbraw/zinc/50/96/07/520509607.db2.gz CQTGBHVRIDTUPF-DEOSSOPVSA-N 1 2 499.612 2.978 40 0 JFABLO CCOC(=O)C1=C(C[N@@H+](C)Cc2c(C)nn(CC)c2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820727 520509612 /nfs/dbraw/zinc/50/96/12/520509612.db2.gz CQTGBHVRIDTUPF-DEOSSOPVSA-N 1 2 499.612 2.978 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)C2=O)cc1 ZINC000016819076 521483210 /nfs/dbraw/zinc/48/32/10/521483210.db2.gz YBUTUPUGFUHATQ-HXUWFJFHSA-N 1 2 474.521 2.555 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)C2=O)cc1 ZINC000016819076 521483218 /nfs/dbraw/zinc/48/32/18/521483218.db2.gz YBUTUPUGFUHATQ-HXUWFJFHSA-N 1 2 474.521 2.555 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)C2=O)cc1 ZINC000016819076 521483223 /nfs/dbraw/zinc/48/32/23/521483223.db2.gz YBUTUPUGFUHATQ-HXUWFJFHSA-N 1 2 474.521 2.555 40 0 JFABLO C[NH+]1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 ZINC000020458594 523900515 /nfs/dbraw/zinc/90/05/15/523900515.db2.gz VZBOHDCQAHVPQN-UHFFFAOYSA-N 1 2 450.992 2.508 40 0 JFABLO CN1CC[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 ZINC000020458594 523900522 /nfs/dbraw/zinc/90/05/22/523900522.db2.gz VZBOHDCQAHVPQN-UHFFFAOYSA-N 1 2 450.992 2.508 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150775 524014359 /nfs/dbraw/zinc/01/43/59/524014359.db2.gz QGKJXAMFYPSPLC-AVJFOWIRSA-N 1 2 496.585 2.881 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cccc(C(F)(F)F)c1 ZINC000020488334 525149811 /nfs/dbraw/zinc/14/98/11/525149811.db2.gz WVSQVPGGAJXCNL-UHFFFAOYSA-N 1 2 452.458 2.974 40 0 JFABLO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3CCOCC3)c2)cc1 ZINC000044948681 525604594 /nfs/dbraw/zinc/60/45/94/525604594.db2.gz ZDNVKEFLAXZCHU-UHFFFAOYSA-N 1 2 451.976 2.901 40 0 JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466503 526051990 /nfs/dbraw/zinc/05/19/90/526051990.db2.gz WZTONKIFGNXPPQ-ZQALBEJHSA-N 1 2 491.717 2.959 40 0 biogenic,in-vitro JFABLO O=C(c1cccc(I)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033371545 526767724 /nfs/dbraw/zinc/76/77/24/526767724.db2.gz IIWCVSQFXIRNLC-UHFFFAOYSA-N 1 2 450.276 2.978 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000022528538 527255668 /nfs/dbraw/zinc/25/56/68/527255668.db2.gz RBCJZCUWAHGJLW-UHFFFAOYSA-N 1 2 452.536 2.967 40 0 JFABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc12 ZINC000000878518 553814512 /nfs/dbraw/zinc/81/45/12/553814512.db2.gz NCQBKCJGGWQQFX-UHFFFAOYSA-N 1 2 454.596 2.947 40 0 JFABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C ZINC000000931906 553870292 /nfs/dbraw/zinc/87/02/92/553870292.db2.gz OGNZLALTXXFJQL-UHFFFAOYSA-N 1 2 454.596 2.947 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCC1)OCCO3 ZINC000006445530 554539958 /nfs/dbraw/zinc/53/99/58/554539958.db2.gz HZJBTKURCFHPLW-QFIPXVFZSA-N 1 2 462.485 2.658 40 0 JFABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496014 555410430 /nfs/dbraw/zinc/41/04/30/555410430.db2.gz QAHPPMOIRKIBLA-SFTDATJTSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496014 555410431 /nfs/dbraw/zinc/41/04/31/555410431.db2.gz QAHPPMOIRKIBLA-SFTDATJTSA-N 1 2 454.575 2.646 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500400 555439787 /nfs/dbraw/zinc/43/97/87/555439787.db2.gz VEKZUOVKBMGTHA-NZQKXSOJSA-N 1 2 482.585 2.764 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500400 555439789 /nfs/dbraw/zinc/43/97/89/555439789.db2.gz VEKZUOVKBMGTHA-NZQKXSOJSA-N 1 2 482.585 2.764 40 0 JFABLO O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019937682 555554302 /nfs/dbraw/zinc/55/43/02/555554302.db2.gz CKTOEUVKXCYGOB-UHFFFAOYSA-N 1 2 466.925 2.706 40 0 JFABLO Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)n1 ZINC000020105113 555638405 /nfs/dbraw/zinc/63/84/05/555638405.db2.gz OTZPIDWACUHBKB-UHFFFAOYSA-N 1 2 467.551 2.670 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](CCc1ccccc1)Cc1nnnn1C[C@H]1CCCO1)OCO3 ZINC000020109426 555645567 /nfs/dbraw/zinc/64/55/67/555645567.db2.gz ZVJVNSZHSNKLLR-OAQYLSRUSA-N 1 2 488.548 2.667 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](CCc1ccccc1)Cc1nnnn1C[C@H]1CCCO1)OCO3 ZINC000020109426 555645569 /nfs/dbraw/zinc/64/55/69/555645569.db2.gz ZVJVNSZHSNKLLR-OAQYLSRUSA-N 1 2 488.548 2.667 40 0 JFABLO O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[NH+](CCN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 ZINC000020160297 555676958 /nfs/dbraw/zinc/67/69/58/555676958.db2.gz VRKFEYJZNXVQPA-YLBAOQRESA-N 1 2 453.627 2.768 40 0 JFABLO CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(NS(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000020353796 555781518 /nfs/dbraw/zinc/78/15/18/555781518.db2.gz IHYWKXVUVGHZNE-JOCHJYFZSA-N 1 2 471.579 2.550 40 0 JFABLO Cc1ccc(CN(c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)S(C)(=O)=O)cc1 ZINC000022231885 555890904 /nfs/dbraw/zinc/89/09/04/555890904.db2.gz IBIVWKDJFPCRKR-UHFFFAOYSA-N 1 2 456.568 2.743 40 0 JFABLO CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022253088 555901269 /nfs/dbraw/zinc/90/12/69/555901269.db2.gz PSOSMLTXPJBCLB-FMIVXFBMSA-N 1 2 487.622 2.961 40 0 JFABLO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2C)c1 ZINC000022822149 555955425 /nfs/dbraw/zinc/95/54/25/555955425.db2.gz JBYWCXRAJCNEOQ-UHFFFAOYSA-N 1 2 458.628 2.780 40 0 JFABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064939 556263276 /nfs/dbraw/zinc/26/32/76/556263276.db2.gz YTMFZPDRPPWYBJ-UGKGYDQZSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013064939 556263278 /nfs/dbraw/zinc/26/32/78/556263278.db2.gz YTMFZPDRPPWYBJ-UGKGYDQZSA-N 1 2 454.575 2.646 40 0 JFABLO COc1cc(OC)c(C2=NO[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl ZINC000018210320 556310845 /nfs/dbraw/zinc/31/08/45/556310845.db2.gz JZGFZMIWTZALCU-HSZRJFAPSA-N 1 2 487.940 2.923 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)NCc3ccccc3)cc2c1 ZINC000019519930 556350736 /nfs/dbraw/zinc/35/07/36/556350736.db2.gz IFHUJLDAMPSVGN-UHFFFAOYSA-N 1 2 464.566 2.971 40 0 JFABLO CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030879940 556385970 /nfs/dbraw/zinc/38/59/70/556385970.db2.gz NXQBAPABKJJWQP-HFMPRLQTSA-N 1 2 495.661 2.797 40 0 biogenic,in-vitro JFABLO O=C(C[C@H]1C(=O)N(CCCn2cc[nH+]c2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019819495 556388155 /nfs/dbraw/zinc/38/81/55/556388155.db2.gz JGISAEUCTZXOLF-IBGZPJMESA-N 1 2 458.478 2.968 40 0 JFABLO COc1cc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC ZINC000033821730 569635576 /nfs/dbraw/zinc/63/55/76/569635576.db2.gz VVTHMNLMKPXMCH-RWIMWJNXSA-N 1 2 497.935 2.797 40 0 JFABLO COc1cc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC ZINC000033821730 569635577 /nfs/dbraw/zinc/63/55/77/569635577.db2.gz VVTHMNLMKPXMCH-RWIMWJNXSA-N 1 2 497.935 2.797 40 0 JFABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937373 569639032 /nfs/dbraw/zinc/63/90/32/569639032.db2.gz ROIVOHNGUITHMN-NHCUHLMSSA-N 1 2 454.575 2.646 40 0 JFABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937373 569639034 /nfs/dbraw/zinc/63/90/34/569639034.db2.gz ROIVOHNGUITHMN-NHCUHLMSSA-N 1 2 454.575 2.646 40 0 JFABLO O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CC[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 ZINC000035767878 569710096 /nfs/dbraw/zinc/71/00/96/569710096.db2.gz ZUVXXZLBFXDALY-ALFLXDJESA-N 1 2 452.555 2.878 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000100210178 569755416 /nfs/dbraw/zinc/75/54/16/569755416.db2.gz HYBOVSJRJVUKAN-SWDAYOAKSA-N 1 2 485.418 2.865 40 0 JFABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000100210178 569755418 /nfs/dbraw/zinc/75/54/18/569755418.db2.gz HYBOVSJRJVUKAN-SWDAYOAKSA-N 1 2 485.418 2.865 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000036329015 569763468 /nfs/dbraw/zinc/76/34/68/569763468.db2.gz XKFFIGHJMSHNQV-UHFFFAOYSA-N 1 2 485.606 2.856 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(C(=O)c5ccccc5)CC4)n3)cc2)CC1 ZINC000036351134 569771146 /nfs/dbraw/zinc/77/11/46/569771146.db2.gz YADLEJBCPYQYDG-UHFFFAOYSA-N 1 2 495.605 2.693 40 0 JFABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1I ZINC000216284558 569878158 /nfs/dbraw/zinc/87/81/58/569878158.db2.gz GKVFSETVCUACBN-UHFFFAOYSA-N 1 2 469.304 2.964 40 0 JFABLO COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223165521 569901730 /nfs/dbraw/zinc/90/17/30/569901730.db2.gz ZEQGMZGIZUREMG-RPWUZVMVSA-N 1 2 491.617 2.964 40 0 JFABLO Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCC[N@@H+]2CCc3ccccc3C2)s1 ZINC000223267336 569905416 /nfs/dbraw/zinc/90/54/16/569905416.db2.gz QXHSWCFDOIPZDC-UHFFFAOYSA-N 1 2 471.608 2.826 40 0 JFABLO Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCC[N@H+]2CCc3ccccc3C2)s1 ZINC000223267336 569905417 /nfs/dbraw/zinc/90/54/17/569905417.db2.gz QXHSWCFDOIPZDC-UHFFFAOYSA-N 1 2 471.608 2.826 40 0 JFABLO CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)s1 ZINC000223319894 569907424 /nfs/dbraw/zinc/90/74/24/569907424.db2.gz KLEAADFGIVDAOV-UHFFFAOYSA-N 1 2 455.631 2.537 40 0 JFABLO COc1ccccc1[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000223446458 569911663 /nfs/dbraw/zinc/91/16/63/569911663.db2.gz DGJVJCPKCDXAPC-HNNXBMFYSA-N 1 2 451.976 2.776 40 0 JFABLO COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223557433 569915874 /nfs/dbraw/zinc/91/58/74/569915874.db2.gz PQYLMVWXQHOCEQ-DEOSSOPVSA-N 1 2 453.583 2.870 40 0 JFABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1ccccc1Cl ZINC000224403182 569943508 /nfs/dbraw/zinc/94/35/08/569943508.db2.gz YIMYNOGTLBXKPY-JXMROGBWSA-N 1 2 462.015 2.959 40 0 JFABLO COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000224458522 569945135 /nfs/dbraw/zinc/94/51/35/569945135.db2.gz GMKJTQIHBCDSFR-OAHLLOKOSA-N 1 2 482.002 2.784 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408598055 569967790 /nfs/dbraw/zinc/96/77/90/569967790.db2.gz ZDVXQUYAVOIXGU-JRMCHAMMSA-N 1 2 457.596 2.528 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2cc(C)cc(C)c2)cc1OC ZINC000408603799 569970163 /nfs/dbraw/zinc/97/01/63/569970163.db2.gz GAOOMMFWLIATFE-UHFFFAOYSA-N 1 2 486.594 2.919 40 0 JFABLO CCOc1ccccc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000408616057 569975267 /nfs/dbraw/zinc/97/52/67/569975267.db2.gz VGDZUFAFHULBIW-FMIVXFBMSA-N 1 2 457.596 2.709 40 0 JFABLO O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408620778 569977966 /nfs/dbraw/zinc/97/79/66/569977966.db2.gz LYFBAGIQDQCLOL-UHFFFAOYSA-N 1 2 486.421 2.633 40 0 JFABLO O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408622577 569978841 /nfs/dbraw/zinc/97/88/41/569978841.db2.gz RIXHEAYPCPDMSI-UHFFFAOYSA-N 1 2 486.421 2.633 40 0 JFABLO CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)cc1 ZINC000408637141 569987203 /nfs/dbraw/zinc/98/72/03/569987203.db2.gz YMNIHADHSLKHOF-UHFFFAOYSA-N 1 2 456.568 2.679 40 0 JFABLO CCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OCC ZINC000408700474 570021230 /nfs/dbraw/zinc/02/12/30/570021230.db2.gz GPIBJNPJZHVNEV-DHZHZOJOSA-N 1 2 457.596 2.855 40 0 JFABLO Cc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225814512 570023121 /nfs/dbraw/zinc/02/31/21/570023121.db2.gz TXQWHINBOLSGHW-UHFFFAOYSA-N 1 2 471.501 2.967 40 0 JFABLO C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903500 570026538 /nfs/dbraw/zinc/02/65/38/570026538.db2.gz MKCASGNJAVRCMU-RTBURBONSA-N 1 2 461.680 2.568 40 0 JFABLO C[C@@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903512 570026578 /nfs/dbraw/zinc/02/65/78/570026578.db2.gz MKCASGNJAVRCMU-KDURUIRLSA-N 1 2 461.680 2.568 40 0 JFABLO O=C(c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000408974266 570089351 /nfs/dbraw/zinc/08/93/51/570089351.db2.gz DRDCNDZGWLSTDJ-UHFFFAOYSA-N 1 2 464.485 2.788 40 0 JFABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000253499981 570101153 /nfs/dbraw/zinc/10/11/53/570101153.db2.gz BRPYVDXPMKQHJZ-IUSZMWJPSA-N 1 2 452.515 2.656 40 0 JFABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000253499981 570101155 /nfs/dbraw/zinc/10/11/55/570101155.db2.gz BRPYVDXPMKQHJZ-IUSZMWJPSA-N 1 2 452.515 2.656 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500371 570101497 /nfs/dbraw/zinc/10/14/97/570101497.db2.gz ICVLWVLRTVCBHR-NFBKMPQASA-N 1 2 498.584 2.877 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500371 570101498 /nfs/dbraw/zinc/10/14/98/570101498.db2.gz ICVLWVLRTVCBHR-NFBKMPQASA-N 1 2 498.584 2.877 40 0 JFABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500352 570101564 /nfs/dbraw/zinc/10/15/64/570101564.db2.gz FZEOVGWFIBJPOW-XXBNENTESA-N 1 2 498.584 2.723 40 0 JFABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 ZINC000253500352 570101565 /nfs/dbraw/zinc/10/15/65/570101565.db2.gz FZEOVGWFIBJPOW-XXBNENTESA-N 1 2 498.584 2.723 40 0 JFABLO COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000409050845 570109774 /nfs/dbraw/zinc/10/97/74/570109774.db2.gz BCIFXKLQBYJFIO-UHFFFAOYSA-N 1 2 495.576 2.629 40 0 JFABLO COc1cccc(C(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000409052673 570110470 /nfs/dbraw/zinc/11/04/70/570110470.db2.gz VIFNQBWJQVYPGC-UHFFFAOYSA-N 1 2 465.550 2.621 40 0 JFABLO COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000409055177 570111359 /nfs/dbraw/zinc/11/13/59/570111359.db2.gz WXDBTVAGFHVZFZ-UHFFFAOYSA-N 1 2 495.576 2.629 40 0 JFABLO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCc3nc4cc(Cl)ccc4n3C)C2)nc[nH+]1 ZINC000257236781 570119144 /nfs/dbraw/zinc/11/91/44/570119144.db2.gz HDTJPWVTBWGRJI-HSZRJFAPSA-N 1 2 456.978 2.748 40 0 JFABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1 ZINC000257276999 570131726 /nfs/dbraw/zinc/13/17/26/570131726.db2.gz NWAREGBFGVTFGB-IBGZPJMESA-N 1 2 466.586 2.571 40 0 JFABLO CC(=O)Nc1ccc2nc(NC(=O)C[NH+]3CCC4(CN(S(C)(=O)=O)C(C)(C)C4)CC3)sc2c1 ZINC000257283533 570133727 /nfs/dbraw/zinc/13/37/27/570133727.db2.gz OYTDHDPGXMDGBH-UHFFFAOYSA-N 1 2 493.655 2.719 40 0 JFABLO CC1(C)CC2(CN1S(C)(=O)=O)CC[NH+](CC(=O)Nc1ccc(Br)cc1)CC2 ZINC000257285743 570134349 /nfs/dbraw/zinc/13/43/49/570134349.db2.gz PIPJYRDXGVBGJD-UHFFFAOYSA-N 1 2 458.422 2.914 40 0 JFABLO COc1ccc([C@H]2CN(C(=O)c3cc(C)nc(C4(C)CCN(C(C)=O)CC4)n3)CC[N@@H+]2C)cc1 ZINC000257322150 570145084 /nfs/dbraw/zinc/14/50/84/570145084.db2.gz WETRCNNEBLPCNP-HSZRJFAPSA-N 1 2 465.598 2.823 40 0 JFABLO COc1ccc([C@H]2CN(C(=O)c3cc(C)nc(C4(C)CCN(C(C)=O)CC4)n3)CC[N@H+]2C)cc1 ZINC000257322150 570145086 /nfs/dbraw/zinc/14/50/86/570145086.db2.gz WETRCNNEBLPCNP-HSZRJFAPSA-N 1 2 465.598 2.823 40 0 JFABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCC[N@@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257328934 570147260 /nfs/dbraw/zinc/14/72/60/570147260.db2.gz XHRRAYNURNANRO-JOCHJYFZSA-N 1 2 473.581 2.547 40 0 JFABLO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCC[N@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257328934 570147261 /nfs/dbraw/zinc/14/72/61/570147261.db2.gz XHRRAYNURNANRO-JOCHJYFZSA-N 1 2 473.581 2.547 40 0 JFABLO CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257334662 570148843 /nfs/dbraw/zinc/14/88/43/570148843.db2.gz YGWNGNVHMUJQCG-FQEVSTJZSA-N 1 2 452.530 2.628 40 0 JFABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1C[N@H+](CC(=O)Nc1cc(C)ccc1F)CC2 ZINC000257336113 570149347 /nfs/dbraw/zinc/14/93/47/570149347.db2.gz YNGAZPICXSXXFF-LPPUWEFUSA-N 1 2 466.557 2.873 40 0 JFABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1C[N@@H+](CC(=O)Nc1cc(C)ccc1F)CC2 ZINC000257336113 570149348 /nfs/dbraw/zinc/14/93/48/570149348.db2.gz YNGAZPICXSXXFF-LPPUWEFUSA-N 1 2 466.557 2.873 40 0 JFABLO COc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(OC)c1OC ZINC000261364535 570168558 /nfs/dbraw/zinc/16/85/58/570168558.db2.gz LZMZFGYMQUOFEZ-OAQYLSRUSA-O 1 2 455.516 2.798 40 0 JFABLO COc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(OC)c1OC ZINC000261364534 570168609 /nfs/dbraw/zinc/16/86/09/570168609.db2.gz LZMZFGYMQUOFEZ-NRFANRHFSA-O 1 2 455.516 2.798 40 0 JFABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(I)o1 ZINC000261365789 570169191 /nfs/dbraw/zinc/16/91/91/570169191.db2.gz VGSKSPFQTKXCRP-INIZCTEOSA-O 1 2 481.295 2.970 40 0 JFABLO CN1CC[N@H+](Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000306135369 570178417 /nfs/dbraw/zinc/17/84/17/570178417.db2.gz OOWXOSYEQAWMTG-NRFANRHFSA-N 1 2 461.595 2.647 40 0 JFABLO CN1CC[N@@H+](Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000306135369 570178419 /nfs/dbraw/zinc/17/84/19/570178419.db2.gz OOWXOSYEQAWMTG-NRFANRHFSA-N 1 2 461.595 2.647 40 0 JFABLO O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408576186 570205849 /nfs/dbraw/zinc/20/58/49/570205849.db2.gz SWUBDPPPQLEQBW-UHFFFAOYSA-N 1 2 472.394 2.637 40 0 JFABLO C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408587110 570208265 /nfs/dbraw/zinc/20/82/65/570208265.db2.gz BLICCEAGAIZCPA-GOSISDBHSA-N 1 2 481.574 2.580 40 0 JFABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589800 195351642 /nfs/dbraw/zinc/35/16/42/195351642.db2.gz GWYCWKVTHINLHC-XMMPIXPASA-N 1 2 474.565 2.734 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)[N@H+]2CCC[C@@H]32)cc1 ZINC000012410943 521485151 /nfs/dbraw/zinc/48/51/51/521485151.db2.gz UKUSYJSWBBJTPI-AJGMTHFWSA-N 1 2 479.920 2.948 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)[N@@H+]2CCC[C@@H]32)cc1 ZINC000012410943 521485156 /nfs/dbraw/zinc/48/51/56/521485156.db2.gz UKUSYJSWBBJTPI-AJGMTHFWSA-N 1 2 479.920 2.948 40 0 JFABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000000879686 553816150 /nfs/dbraw/zinc/81/61/50/553816150.db2.gz PNWCXCXEKSEPCH-UHFFFAOYSA-N 1 2 466.607 2.746 40 0 JFABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)cc2c1 ZINC000000880021 553816814 /nfs/dbraw/zinc/81/68/14/553816814.db2.gz GYGGDNJBVORGNI-UHFFFAOYSA-N 1 2 458.628 2.878 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)Nc1ccc(F)cc1)OCCO3 ZINC000000891210 553828574 /nfs/dbraw/zinc/82/85/74/553828574.db2.gz CEFJSPPDEJALBO-UHFFFAOYSA-N 1 2 498.580 2.970 40 0 JFABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000925919 553862187 /nfs/dbraw/zinc/86/21/87/553862187.db2.gz UKRHCBHNFPGSBJ-UHFFFAOYSA-N 1 2 465.602 2.527 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000000928123 553865568 /nfs/dbraw/zinc/86/55/68/553865568.db2.gz JFLCXKKHYRIPAF-UHFFFAOYSA-N 1 2 490.564 2.721 40 0 JFABLO CCOC(=O)Cn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000000928123 553865570 /nfs/dbraw/zinc/86/55/70/553865570.db2.gz JFLCXKKHYRIPAF-UHFFFAOYSA-N 1 2 490.564 2.721 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006196969 554518897 /nfs/dbraw/zinc/51/88/97/554518897.db2.gz KSBIMSZACOWICP-SIKLNZKXSA-N 1 2 452.559 2.914 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCCCCC1)OCCO3 ZINC000008752224 554653925 /nfs/dbraw/zinc/65/39/25/554653925.db2.gz XXLFWQIECRDDGJ-HTAPYJJXSA-N 1 2 466.542 2.843 40 0 JFABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495559 555408143 /nfs/dbraw/zinc/40/81/43/555408143.db2.gz BMSVTIBRIMWQGY-ZJOUEHCJSA-N 1 2 496.568 2.555 40 0 JFABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495559 555408147 /nfs/dbraw/zinc/40/81/47/555408147.db2.gz BMSVTIBRIMWQGY-ZJOUEHCJSA-N 1 2 496.568 2.555 40 0 JFABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500887 555444732 /nfs/dbraw/zinc/44/47/32/555444732.db2.gz VJPSAXQTNKNOAY-UNMCSNQZSA-N 1 2 482.585 2.909 40 0 JFABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500887 555444736 /nfs/dbraw/zinc/44/47/36/555444736.db2.gz VJPSAXQTNKNOAY-UNMCSNQZSA-N 1 2 482.585 2.909 40 0 JFABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501060 555446738 /nfs/dbraw/zinc/44/67/38/555446738.db2.gz NSXKAYGOJVHDDI-JTHBVZDNSA-N 1 2 484.601 2.818 40 0 JFABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501060 555446743 /nfs/dbraw/zinc/44/67/43/555446743.db2.gz NSXKAYGOJVHDDI-JTHBVZDNSA-N 1 2 484.601 2.818 40 0 JFABLO Cn1c(SCc2cccnc2)nnc1C1CC[NH+](Cc2nnnn2Cc2cccs2)CC1 ZINC000013565111 555500936 /nfs/dbraw/zinc/50/09/36/555500936.db2.gz NXWHQNXNZNWAGH-UHFFFAOYSA-N 1 2 467.628 2.978 40 0 JFABLO COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC ZINC000013611343 555534418 /nfs/dbraw/zinc/53/44/18/555534418.db2.gz ZCYCJZQTARCYGM-UHFFFAOYSA-N 1 2 450.495 2.505 40 0 JFABLO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000013716472 555593907 /nfs/dbraw/zinc/59/39/07/555593907.db2.gz PMOVZZGINZWPEV-QFIPXVFZSA-N 1 2 487.622 2.921 40 0 JFABLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000010157522 555638602 /nfs/dbraw/zinc/63/86/02/555638602.db2.gz XKNMFHHDWSQDOX-SFTDATJTSA-N 1 2 470.957 2.877 40 0 JFABLO COc1ccccc1NC(=O)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000020109264 555645284 /nfs/dbraw/zinc/64/52/84/555645284.db2.gz HFRCHCFLQVGHOB-UHFFFAOYSA-N 1 2 480.521 2.632 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3-n3cc[nH+]c3)C2)cc1 ZINC000020112753 555650202 /nfs/dbraw/zinc/65/02/02/555650202.db2.gz YMDMCIVAVIUTTQ-LJQANCHMSA-N 1 2 454.552 2.598 40 0 JFABLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150730 555666972 /nfs/dbraw/zinc/66/69/72/555666972.db2.gz SXLYGBGVPSJFHR-OYSWMMLKSA-N 1 2 480.517 2.716 40 0 JFABLO CCN(C1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)S(=O)(=O)c1ccccc1 ZINC000015022419 555863985 /nfs/dbraw/zinc/86/39/85/555863985.db2.gz HOCYDYBNQTYCGN-NRFANRHFSA-N 1 2 459.543 2.633 40 0 JFABLO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000022247470 555897521 /nfs/dbraw/zinc/89/75/21/555897521.db2.gz NXRKHBDNAFVETC-QFIPXVFZSA-N 1 2 470.595 2.686 40 0 JFABLO COc1cc(C(=O)N2CC[NH+](C)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC ZINC000022254135 555902663 /nfs/dbraw/zinc/90/26/63/555902663.db2.gz DHDBWELHVZNLMH-UHFFFAOYSA-N 1 2 482.002 2.711 40 0 JFABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000022934817 555987464 /nfs/dbraw/zinc/98/74/64/555987464.db2.gz BOVICCGTLKBGAG-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2Cl)c1 ZINC000022934817 555987465 /nfs/dbraw/zinc/98/74/65/555987465.db2.gz BOVICCGTLKBGAG-UHFFFAOYSA-N 1 2 465.019 2.817 40 0 JFABLO O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O)c1ccc(Cl)cc1 ZINC000019618842 556357566 /nfs/dbraw/zinc/35/75/66/556357566.db2.gz XRPIBIOEKLHCGO-UHFFFAOYSA-N 1 2 470.909 2.698 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000030873668 556385959 /nfs/dbraw/zinc/38/59/59/556385959.db2.gz ZGRKKYYYPIQULF-UHFFFAOYSA-N 1 2 452.536 2.967 40 0 JFABLO CSc1ccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000059623406 569607236 /nfs/dbraw/zinc/60/72/36/569607236.db2.gz CPQFQXWXUNEHCC-JOCHJYFZSA-N 1 2 463.611 2.634 40 0 JFABLO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[NH2+]CC2=O ZINC000077267463 569705213 /nfs/dbraw/zinc/70/52/13/569705213.db2.gz UHORHRNOLNLTJN-GMAHTHKFSA-N 1 2 464.610 2.900 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000095202034 569722034 /nfs/dbraw/zinc/72/20/34/569722034.db2.gz QAHPPMOIRKIBLA-NHCUHLMSSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000095202034 569722036 /nfs/dbraw/zinc/72/20/36/569722036.db2.gz QAHPPMOIRKIBLA-NHCUHLMSSA-N 1 2 454.575 2.646 40 0 JFABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000100422219 569759913 /nfs/dbraw/zinc/75/99/13/569759913.db2.gz QGKJXAMFYPSPLC-YGWSKSRPSA-N 1 2 496.585 2.881 40 0 JFABLO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000101091397 569782204 /nfs/dbraw/zinc/78/22/04/569782204.db2.gz DFFMFVYYJCWRFH-GKAYAJSDSA-N 1 2 466.335 2.876 40 0 JFABLO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1CCC[N@H+]12 ZINC000101091397 569782206 /nfs/dbraw/zinc/78/22/06/569782206.db2.gz DFFMFVYYJCWRFH-GKAYAJSDSA-N 1 2 466.335 2.876 40 0 JFABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1cc(F)ccc1OC ZINC000039986394 569813221 /nfs/dbraw/zinc/81/32/21/569813221.db2.gz DTOZOOLUDSGIAU-JXMROGBWSA-N 1 2 475.586 2.703 40 0 JFABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 ZINC000222853393 569892756 /nfs/dbraw/zinc/89/27/56/569892756.db2.gz ODAGXGDLFVYAPL-IBGZPJMESA-N 1 2 459.974 2.585 40 0 JFABLO COc1ccc2cc(S(=O)(=O)Nc3ccc(C)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)ccc2c1 ZINC000223163545 569901637 /nfs/dbraw/zinc/90/16/37/569901637.db2.gz YMIYRKDQOODTFO-UHFFFAOYSA-N 1 2 489.619 2.894 40 0 JFABLO COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223165835 569901695 /nfs/dbraw/zinc/90/16/95/569901695.db2.gz UYIBWZMJSBJVQO-BJKOFHAPSA-N 1 2 491.617 2.964 40 0 JFABLO COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223165384 569901704 /nfs/dbraw/zinc/90/17/04/569901704.db2.gz ITUGTMKNLXJXJG-ZEQRLZLVSA-N 1 2 491.617 2.964 40 0 JFABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1CCC[NH+]1CCOCC1 ZINC000223178076 569902231 /nfs/dbraw/zinc/90/22/31/569902231.db2.gz WWNPZXYZNBTLPS-PMOQBDJRSA-N 1 2 455.628 2.757 40 0 JFABLO CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223270279 569905559 /nfs/dbraw/zinc/90/55/59/569905559.db2.gz WTIPGZOGOYWTPB-VWLOTQADSA-N 1 2 467.610 2.884 40 0 JFABLO CC(C)CSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)s1 ZINC000223290499 569906397 /nfs/dbraw/zinc/90/63/97/569906397.db2.gz FYWGTKFHFSIYPP-UHFFFAOYSA-N 1 2 469.658 2.616 40 0 JFABLO Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1Cl ZINC000224173227 569935320 /nfs/dbraw/zinc/93/53/20/569935320.db2.gz NXRXRXHRBKTNOR-UHFFFAOYSA-N 1 2 466.003 2.702 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 ZINC000224334661 569940999 /nfs/dbraw/zinc/94/09/99/569940999.db2.gz NWEDXJZTDBSUTC-UHFFFAOYSA-N 1 2 469.658 2.783 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000224886938 569961915 /nfs/dbraw/zinc/96/19/15/569961915.db2.gz PLQQBKHUEIGLIU-UHFFFAOYSA-N 1 2 457.474 2.915 40 0 JFABLO COc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000224956416 569965065 /nfs/dbraw/zinc/96/50/65/569965065.db2.gz GOAMXKXEPPCJNF-UHFFFAOYSA-N 1 2 459.568 2.959 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1nnc(SC(C)C)s1 ZINC000225108909 569975479 /nfs/dbraw/zinc/97/54/79/569975479.db2.gz TZXKCIVNKZOWIA-UHFFFAOYSA-N 1 2 455.631 2.535 40 0 JFABLO O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408616831 569975854 /nfs/dbraw/zinc/97/58/54/569975854.db2.gz CGPUTWZALBSSNA-UHFFFAOYSA-N 1 2 472.394 2.637 40 0 JFABLO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)Cc2ccc(Cl)cc2)c(C)c1 ZINC000408620789 569977950 /nfs/dbraw/zinc/97/79/50/569977950.db2.gz MBLBSPYNIQGREJ-UHFFFAOYSA-N 1 2 494.057 2.905 40 0 JFABLO COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408621575 569978415 /nfs/dbraw/zinc/97/84/15/569978415.db2.gz LOSYOFNZELLLKL-AHKGRUIUSA-N 1 2 478.014 2.873 40 0 JFABLO CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904133 570026823 /nfs/dbraw/zinc/02/68/23/570026823.db2.gz UVXNVYQJKYMTIW-UHFFFAOYSA-N 1 2 461.680 2.712 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000231510134 570046704 /nfs/dbraw/zinc/04/67/04/570046704.db2.gz MZGCCTQYOFRAMY-ZWDAVXSWSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000231510134 570046705 /nfs/dbraw/zinc/04/67/05/570046705.db2.gz MZGCCTQYOFRAMY-ZWDAVXSWSA-N 1 2 452.559 2.914 40 0 JFABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000253499993 570101191 /nfs/dbraw/zinc/10/11/91/570101191.db2.gz MBAZTGAUPXLYDG-ZDPZECHZSA-N 1 2 466.542 2.698 40 0 JFABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000253499993 570101193 /nfs/dbraw/zinc/10/11/93/570101193.db2.gz MBAZTGAUPXLYDG-ZDPZECHZSA-N 1 2 466.542 2.698 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 ZINC000253500405 570101760 /nfs/dbraw/zinc/10/17/60/570101760.db2.gz KJZBLCAHNHMBSH-IRLDBZIGSA-N 1 2 454.575 2.996 40 0 JFABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 ZINC000253500405 570101762 /nfs/dbraw/zinc/10/17/62/570101762.db2.gz KJZBLCAHNHMBSH-IRLDBZIGSA-N 1 2 454.575 2.996 40 0 JFABLO O=C(CCn1cc[nH+]c1)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201425 570108161 /nfs/dbraw/zinc/10/81/61/570108161.db2.gz AHQVYSGIWRKKFO-DEOSSOPVSA-N 1 2 474.989 2.863 40 0 JFABLO COc1ccc([C@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC[N@@H+]2C)cc1 ZINC000257202723 570108588 /nfs/dbraw/zinc/10/85/88/570108588.db2.gz ANBJVPKMQWQQIX-XMMPIXPASA-N 1 2 486.638 2.797 40 0 JFABLO COc1ccc([C@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC[N@H+]2C)cc1 ZINC000257202723 570108589 /nfs/dbraw/zinc/10/85/89/570108589.db2.gz ANBJVPKMQWQQIX-XMMPIXPASA-N 1 2 486.638 2.797 40 0 JFABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cncs1 ZINC000257205909 570109599 /nfs/dbraw/zinc/10/95/99/570109599.db2.gz BBAPIBANUCEGTJ-HTDNTCHWSA-N 1 2 482.581 2.784 40 0 JFABLO CNc1cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)nc(C)n1 ZINC000257206446 570109839 /nfs/dbraw/zinc/10/98/39/570109839.db2.gz BDLQWNCMUWJORV-VWLOTQADSA-N 1 2 453.587 2.732 40 0 JFABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(Cn2cccn2)c1 ZINC000257244741 570121475 /nfs/dbraw/zinc/12/14/75/570121475.db2.gz IMPKORTWKYLVFM-AREMUKBSSA-N 1 2 456.550 2.978 40 0 JFABLO Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)n1 ZINC000257254621 570124660 /nfs/dbraw/zinc/12/46/60/570124660.db2.gz KDYWMLCANHTFPA-AREMUKBSSA-N 1 2 467.614 2.756 40 0 JFABLO Cc1nn(C)cc1NC(=O)C[N@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257255831 570124905 /nfs/dbraw/zinc/12/49/05/570124905.db2.gz KJAQEPXYCMCCDR-NRFANRHFSA-N 1 2 476.585 2.516 40 0 JFABLO Cc1nn(C)cc1NC(=O)C[N@@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257255831 570124906 /nfs/dbraw/zinc/12/49/06/570124906.db2.gz KJAQEPXYCMCCDR-NRFANRHFSA-N 1 2 476.585 2.516 40 0 JFABLO CNC(=O)[C@@H]1CN(C(=O)c2cccc(Nc3cc(C)[nH+]c(C)n3)c2)CCN1Cc1ccccc1 ZINC000257257972 570125651 /nfs/dbraw/zinc/12/56/51/570125651.db2.gz KRVVTWPIMFVJLN-QHCPKHFHSA-N 1 2 458.566 2.910 40 0 JFABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCn1cnc2ccccc2c1=O ZINC000257274502 570131018 /nfs/dbraw/zinc/13/10/18/570131018.db2.gz NLIWEBZYMFHJBT-HHHXNRCGSA-N 1 2 486.576 2.610 40 0 JFABLO Cc1cncc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257300973 570138790 /nfs/dbraw/zinc/13/87/90/570138790.db2.gz RWKZPFVEIXYYFO-XMMPIXPASA-N 1 2 459.974 2.942 40 0 JFABLO Cc1cncc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257300973 570138791 /nfs/dbraw/zinc/13/87/91/570138791.db2.gz RWKZPFVEIXYYFO-XMMPIXPASA-N 1 2 459.974 2.942 40 0 JFABLO CC(=O)N[C@]12C[N@H+](CC(=O)Nc3cc(C)ccc3F)[C@H](c3ccccc3)[C@H]1CCN(C(C)=O)C2 ZINC000257312475 570142306 /nfs/dbraw/zinc/14/23/06/570142306.db2.gz UODAZTXTJUGWPE-LPPUWEFUSA-N 1 2 466.557 2.873 40 0 JFABLO CC(=O)N[C@]12C[N@@H+](CC(=O)Nc3cc(C)ccc3F)[C@H](c3ccccc3)[C@H]1CCN(C(C)=O)C2 ZINC000257312475 570142307 /nfs/dbraw/zinc/14/23/07/570142307.db2.gz UODAZTXTJUGWPE-LPPUWEFUSA-N 1 2 466.557 2.873 40 0 JFABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccc(F)cc1 ZINC000408576402 570205902 /nfs/dbraw/zinc/20/59/02/570205902.db2.gz GXLCCSFLPGEMKK-GOSISDBHSA-N 1 2 479.512 2.599 40 0 JFABLO CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408576899 570206009 /nfs/dbraw/zinc/20/60/09/570206009.db2.gz HDSVWCWQDKFVRW-HXUWFJFHSA-N 1 2 494.592 2.527 40 0 JFABLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)cc1Cl ZINC000408592245 570209412 /nfs/dbraw/zinc/20/94/12/570209412.db2.gz KUZRQSYJRQNXPU-UHFFFAOYSA-N 1 2 478.958 2.931 40 0 JFABLO CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408592333 570209439 /nfs/dbraw/zinc/20/94/39/570209439.db2.gz JYOMVHRWODDUIH-UHFFFAOYSA-N 1 2 482.002 2.992 40 0 JFABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408593299 570209713 /nfs/dbraw/zinc/20/97/13/570209713.db2.gz MHGAJTNFKGDXSU-UHFFFAOYSA-N 1 2 467.975 2.602 40 0 JFABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)C)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000057530849 195350494 /nfs/dbraw/zinc/35/04/94/195350494.db2.gz MIAPGGGYASFRAP-HXUWFJFHSA-N 1 2 452.559 2.943 40 0 JFABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589902 195351657 /nfs/dbraw/zinc/35/16/57/195351657.db2.gz YVSVHXBRBIOFNF-DEOSSOPVSA-N 1 2 474.565 2.734 40 0 JFABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)C)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000057608078 195353374 /nfs/dbraw/zinc/35/33/74/195353374.db2.gz UTTHMCXDCMSVKC-HXUWFJFHSA-N 1 2 452.559 2.943 40 0 JFABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc12 ZINC000057640329 195353873 /nfs/dbraw/zinc/35/38/73/195353873.db2.gz VBGBTSIARHCPRJ-UHFFFAOYSA-N 1 2 450.518 2.703 40 0 JFABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc12 ZINC000057640329 195353874 /nfs/dbraw/zinc/35/38/74/195353874.db2.gz VBGBTSIARHCPRJ-UHFFFAOYSA-N 1 2 450.518 2.703 40 0 JFABLO COc1cc2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(C(C)=O)CC4)cc3)cc2c(OC)c1OC ZINC000057712533 195357776 /nfs/dbraw/zinc/35/77/76/195357776.db2.gz MCBFYVKZNUFBSF-UHFFFAOYSA-N 1 2 466.538 2.835 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196830 521283913 /nfs/dbraw/zinc/28/39/13/521283913.db2.gz MZGCCTQYOFRAMY-BPXKWBHBSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196830 521283919 /nfs/dbraw/zinc/28/39/19/521283919.db2.gz MZGCCTQYOFRAMY-BPXKWBHBSA-N 1 2 452.559 2.914 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006196841 521283974 /nfs/dbraw/zinc/28/39/74/521283974.db2.gz KSBIMSZACOWICP-KNQAVFIVSA-N 1 2 452.559 2.914 40 0 JFABLO CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019500657 522982040 /nfs/dbraw/zinc/98/20/40/522982040.db2.gz VWWRJGPIUDZUMN-JOCHJYFZSA-N 1 2 454.600 2.682 40 0 JFABLO COC(=O)[C@]1(CCSC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012498049 524014260 /nfs/dbraw/zinc/01/42/60/524014260.db2.gz CXLBCXITWVXHHO-QPXQOZNCSA-N 1 2 488.587 2.634 40 0 JFABLO C[C@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000020448808 524979514 /nfs/dbraw/zinc/97/95/14/524979514.db2.gz WXTQCPJATPBECS-INIZCTEOSA-N 1 2 463.987 2.542 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccccc1Br ZINC000044881032 525151634 /nfs/dbraw/zinc/15/16/34/525151634.db2.gz BIECHMMJYDVVAB-UHFFFAOYSA-N 1 2 463.357 2.717 40 0 JFABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 ZINC000000879695 553816171 /nfs/dbraw/zinc/81/61/71/553816171.db2.gz WUDXYWQEFSEZSR-UHFFFAOYSA-N 1 2 458.628 2.878 40 0 JFABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000000880014 553816799 /nfs/dbraw/zinc/81/67/99/553816799.db2.gz IBVMXKWHWZETQD-UHFFFAOYSA-N 1 2 480.634 2.788 40 0 JFABLO CC1CC[NH+]([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000008751245 554653164 /nfs/dbraw/zinc/65/31/64/554653164.db2.gz QLIAYYPNQCCFJM-IIBYNOLFSA-N 1 2 452.515 2.656 40 0 JFABLO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(C(C)(C)C)=[NH+]N3Cc1ccc(Br)cc1 ZINC000009291780 555066204 /nfs/dbraw/zinc/06/62/04/555066204.db2.gz FNLJIRMHJWISHH-UHFFFAOYSA-N 1 2 459.348 2.619 40 0 JFABLO CC(C)[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498797 555424629 /nfs/dbraw/zinc/42/46/29/555424629.db2.gz XQQCAIGGOIFSIE-QHCPKHFHSA-N 1 2 482.585 2.983 40 0 JFABLO CC(C)[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498797 555424631 /nfs/dbraw/zinc/42/46/31/555424631.db2.gz XQQCAIGGOIFSIE-QHCPKHFHSA-N 1 2 482.585 2.983 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000013510397 555482246 /nfs/dbraw/zinc/48/22/46/555482246.db2.gz KSPRDNGPZBOPDW-INIZCTEOSA-N 1 2 452.515 2.500 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000013510397 555482248 /nfs/dbraw/zinc/48/22/48/555482248.db2.gz KSPRDNGPZBOPDW-INIZCTEOSA-N 1 2 452.515 2.500 40 0 JFABLO Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013585997 555524224 /nfs/dbraw/zinc/52/42/24/555524224.db2.gz JISRWMKQTADUIC-UHFFFAOYSA-N 1 2 473.620 2.848 40 0 JFABLO COc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019940465 555558426 /nfs/dbraw/zinc/55/84/26/555558426.db2.gz NFKXQSDSRPROJV-UHFFFAOYSA-N 1 2 496.589 2.797 40 0 JFABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1CCOC)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000020084218 555631674 /nfs/dbraw/zinc/63/16/74/555631674.db2.gz WFECJCLILSAWNJ-QFIPXVFZSA-N 1 2 462.510 2.501 40 0 JFABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1CCOC)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000020084218 555631677 /nfs/dbraw/zinc/63/16/77/555631677.db2.gz WFECJCLILSAWNJ-QFIPXVFZSA-N 1 2 462.510 2.501 40 0 JFABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150733 555667032 /nfs/dbraw/zinc/66/70/32/555667032.db2.gz SXLYGBGVPSJFHR-BOCITWAFSA-N 1 2 480.517 2.716 40 0 JFABLO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C[C@H](C)O1 ZINC000024631271 556143209 /nfs/dbraw/zinc/14/32/09/556143209.db2.gz QMHWUJUNRKGYNO-HMUBQBSKSA-N 1 2 483.634 2.956 40 0 JFABLO CN(C)S(=O)(=O)c1ccc(C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000026770653 556260591 /nfs/dbraw/zinc/26/05/91/556260591.db2.gz FEVPWVNKYYOXAP-QHCPKHFHSA-N 1 2 485.606 2.512 40 0 JFABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1Cl ZINC000019823348 556393318 /nfs/dbraw/zinc/39/33/18/556393318.db2.gz PPIKDWGRNRXFOW-IBGZPJMESA-N 1 2 479.046 2.678 40 0 JFABLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000008673118 569592852 /nfs/dbraw/zinc/59/28/52/569592852.db2.gz SXLYGBGVPSJFHR-IMIIHFCZSA-N 1 2 480.517 2.716 40 0 JFABLO CN1CC[N@H+](Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000096156662 569736932 /nfs/dbraw/zinc/73/69/32/569736932.db2.gz OOWXOSYEQAWMTG-OAQYLSRUSA-N 1 2 461.595 2.647 40 0 JFABLO CN1CC[N@@H+](Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000096156662 569736933 /nfs/dbraw/zinc/73/69/33/569736933.db2.gz OOWXOSYEQAWMTG-OAQYLSRUSA-N 1 2 461.595 2.647 40 0 JFABLO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000101352030 569794111 /nfs/dbraw/zinc/79/41/11/569794111.db2.gz VWQFHLSYXDDIMQ-XMODTWTHSA-N 1 2 465.893 2.558 40 0 JFABLO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000101352030 569794112 /nfs/dbraw/zinc/79/41/12/569794112.db2.gz VWQFHLSYXDDIMQ-XMODTWTHSA-N 1 2 465.893 2.558 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000038752028 569806298 /nfs/dbraw/zinc/80/62/98/569806298.db2.gz YYAKZJHOVRTBKP-UHFFFAOYSA-N 1 2 459.568 2.564 40 0 JFABLO CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(NS(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000102405593 569812882 /nfs/dbraw/zinc/81/28/82/569812882.db2.gz IHYWKXVUVGHZNE-QFIPXVFZSA-N 1 2 471.579 2.550 40 0 JFABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000039986042 569813156 /nfs/dbraw/zinc/81/31/56/569813156.db2.gz RQEYKYWMNAXDHO-JXMROGBWSA-N 1 2 457.596 2.563 40 0 JFABLO O=C([C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102674452 569815555 /nfs/dbraw/zinc/81/55/55/569815555.db2.gz ULXXPRBPEMHEDN-TYKWCNGQSA-N 1 2 489.576 2.671 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)C2)cc1 ZINC000115995448 569862791 /nfs/dbraw/zinc/86/27/91/569862791.db2.gz HPSPRRQSBVNGMY-LJQANCHMSA-N 1 2 454.552 2.598 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000216422988 569878767 /nfs/dbraw/zinc/87/87/67/569878767.db2.gz MUDRYWKHGOGXLI-UHFFFAOYSA-N 1 2 459.568 2.564 40 0 JFABLO COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1C ZINC000223181144 569902359 /nfs/dbraw/zinc/90/23/59/569902359.db2.gz HYGNQCNXGZWWCY-GOTSBHOMSA-N 1 2 457.644 2.841 40 0 JFABLO COc1ccccc1[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000223446402 569911669 /nfs/dbraw/zinc/91/16/69/569911669.db2.gz DGJVJCPKCDXAPC-OAHLLOKOSA-N 1 2 451.976 2.776 40 0 JFABLO COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223557367 569915907 /nfs/dbraw/zinc/91/59/07/569915907.db2.gz PQYLMVWXQHOCEQ-XMMPIXPASA-N 1 2 453.583 2.870 40 0 JFABLO CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(OC)c(C)c1 ZINC000223600797 569917424 /nfs/dbraw/zinc/91/74/24/569917424.db2.gz GRCMUPCMBTWEPR-JOCHJYFZSA-N 1 2 459.612 2.962 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1ccc2ccccc2c1 ZINC000223629928 569918388 /nfs/dbraw/zinc/91/83/88/569918388.db2.gz LYSZKRVFTFJFJW-UHFFFAOYSA-N 1 2 467.591 2.893 40 0 JFABLO O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000224422369 569944054 /nfs/dbraw/zinc/94/40/54/569944054.db2.gz OIUJQHGGCXGJIG-UHFFFAOYSA-N 1 2 468.579 2.915 40 0 JFABLO Cc1ccc(NC(=O)c2cccc(I)c2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224966172 569965682 /nfs/dbraw/zinc/96/56/82/569965682.db2.gz CIOAEGJCMIKVNL-UHFFFAOYSA-N 1 2 499.374 2.788 40 0 JFABLO CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408600805 569968775 /nfs/dbraw/zinc/96/87/75/569968775.db2.gz COOBTMDTPICKGK-FQEVSTJZSA-N 1 2 459.612 2.733 40 0 JFABLO COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408606601 569971250 /nfs/dbraw/zinc/97/12/50/569971250.db2.gz KZYSOXVGYVRDLS-UHFFFAOYSA-N 1 2 471.988 2.581 40 0 JFABLO COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408606601 569971251 /nfs/dbraw/zinc/97/12/51/569971251.db2.gz KZYSOXVGYVRDLS-UHFFFAOYSA-N 1 2 471.988 2.581 40 0 JFABLO CC(=O)c1cccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000408614647 569974055 /nfs/dbraw/zinc/97/40/55/569974055.db2.gz FXDWDGOVZNMGHT-JXMROGBWSA-N 1 2 455.580 2.513 40 0 JFABLO Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408614664 569974072 /nfs/dbraw/zinc/97/40/72/569974072.db2.gz GAXWYQLVRPTILH-HXUWFJFHSA-N 1 2 475.549 2.768 40 0 JFABLO Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408614968 569974304 /nfs/dbraw/zinc/97/43/04/569974304.db2.gz KGPDRVBCZHMLIA-HXUWFJFHSA-N 1 2 475.549 2.768 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)cc1Cl ZINC000408623340 569979193 /nfs/dbraw/zinc/97/91/93/569979193.db2.gz QCWKSRIELKWUGT-UHFFFAOYSA-N 1 2 476.986 2.943 40 0 JFABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cccc(C(F)(F)F)c2)cc1 ZINC000408626378 569980722 /nfs/dbraw/zinc/98/07/22/569980722.db2.gz WVXCWGZZPFWKJS-UHFFFAOYSA-N 1 2 485.528 2.658 40 0 JFABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(C)cc2)cc1OC ZINC000408629399 569981492 /nfs/dbraw/zinc/98/14/92/569981492.db2.gz ALMLVARJPKEDOA-UHFFFAOYSA-N 1 2 472.567 2.611 40 0 JFABLO COc1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1Cl ZINC000408630866 569982604 /nfs/dbraw/zinc/98/26/04/569982604.db2.gz XEDQRWDPTVMRCN-RMKNXTFCSA-N 1 2 478.014 2.972 40 0 JFABLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)c(Cl)c2)cc1 ZINC000408637122 569987206 /nfs/dbraw/zinc/98/72/06/569987206.db2.gz YAFVXJQDVNIGIJ-UHFFFAOYSA-N 1 2 478.958 2.931 40 0 JFABLO COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000225533354 570003306 /nfs/dbraw/zinc/00/33/06/570003306.db2.gz XCYRTOMMLXDZSZ-OAHLLOKOSA-N 1 2 482.002 2.784 40 0 JFABLO CCN(c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408701798 570022148 /nfs/dbraw/zinc/02/21/48/570022148.db2.gz FXRMSLIUYDRPBM-UHFFFAOYSA-N 1 2 463.625 2.686 40 0 JFABLO C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904372 570026709 /nfs/dbraw/zinc/02/67/09/570026709.db2.gz WIVGWGBWSKVQEG-IBGZPJMESA-N 1 2 461.680 2.712 40 0 JFABLO CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904119 570026827 /nfs/dbraw/zinc/02/68/27/570026827.db2.gz IJXQGDFSAFPFCC-UHFFFAOYSA-N 1 2 481.670 2.852 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500441 570101936 /nfs/dbraw/zinc/10/19/36/570101936.db2.gz OFKDRUABGYQCHL-TZIWHRDSSA-N 1 2 468.558 2.931 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500441 570101938 /nfs/dbraw/zinc/10/19/38/570101938.db2.gz OFKDRUABGYQCHL-TZIWHRDSSA-N 1 2 468.558 2.931 40 0 JFABLO Cc1cc2cc(C[N@@H+](CCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500548 570102185 /nfs/dbraw/zinc/10/21/85/570102185.db2.gz VUQFJRBEGQZEJL-IFMALSPDSA-N 1 2 454.575 2.914 40 0 JFABLO Cc1cc2cc(C[N@H+](CCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500548 570102186 /nfs/dbraw/zinc/10/21/86/570102186.db2.gz VUQFJRBEGQZEJL-IFMALSPDSA-N 1 2 454.575 2.914 40 0 JFABLO COc1ccc([C@@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC[N@@H+]2C)cc1 ZINC000257202722 570108591 /nfs/dbraw/zinc/10/85/91/570108591.db2.gz ANBJVPKMQWQQIX-DEOSSOPVSA-N 1 2 486.638 2.797 40 0 JFABLO COc1ccc([C@@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC[N@H+]2C)cc1 ZINC000257202722 570108592 /nfs/dbraw/zinc/10/85/92/570108592.db2.gz ANBJVPKMQWQQIX-DEOSSOPVSA-N 1 2 486.638 2.797 40 0 JFABLO Cc1ccc2nccc(N3CC[C@@](O)(CN(C)C(=O)c4cccc(Cn5cc[nH+]c5)c4)C3)c2n1 ZINC000257231884 570117520 /nfs/dbraw/zinc/11/75/20/570117520.db2.gz GINZBMYFJMSZDJ-AREMUKBSSA-N 1 2 456.550 2.896 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3n[nH]cc32)C1 ZINC000257260615 570126561 /nfs/dbraw/zinc/12/65/61/570126561.db2.gz LDQGFWLCJCXCMJ-FQEVSTJZSA-N 1 2 464.566 2.605 40 0 JFABLO CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257264763 570127923 /nfs/dbraw/zinc/12/79/23/570127923.db2.gz LVYDVGFZTKTELE-FQEVSTJZSA-N 1 2 452.530 2.628 40 0 JFABLO COCCn1cnc2cc(C(=O)N(C)C[C@@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)ccc21 ZINC000257274152 570130921 /nfs/dbraw/zinc/13/09/21/570130921.db2.gz NJTSLKBBMPQEDM-SANMLTNESA-N 1 2 474.565 2.648 40 0 JFABLO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)COCc3nc4ccccc4n3C)C2)c2cnccc2[nH+]1 ZINC000257274650 570131062 /nfs/dbraw/zinc/13/10/62/570131062.db2.gz NLZBMNFINVTRDF-HHHXNRCGSA-N 1 2 488.592 2.831 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)CC[N@@H+]2C)c1 ZINC000257277365 570131893 /nfs/dbraw/zinc/13/18/93/570131893.db2.gz NXSABPHAOXWARI-HSZRJFAPSA-N 1 2 462.594 2.804 40 0 JFABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)CC[N@H+]2C)c1 ZINC000257277365 570131894 /nfs/dbraw/zinc/13/18/94/570131894.db2.gz NXSABPHAOXWARI-HSZRJFAPSA-N 1 2 462.594 2.804 40 0 JFABLO NC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257283330 570133731 /nfs/dbraw/zinc/13/37/31/570133731.db2.gz OXVKSCJPTWSCAX-QHCPKHFHSA-N 1 2 453.543 2.726 40 0 JFABLO NC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 ZINC000257283330 570133732 /nfs/dbraw/zinc/13/37/32/570133732.db2.gz OXVKSCJPTWSCAX-QHCPKHFHSA-N 1 2 453.543 2.726 40 0 JFABLO Cc1cn([C@@H]2CN(C(=O)CCCn3c4ccccc4[nH+]c3C(C)C)CC[C@@]2(C)O)c(=O)[nH]c1=O ZINC000257289918 570135617 /nfs/dbraw/zinc/13/56/17/570135617.db2.gz QAUMJPHJRVPESE-CJFMBICVSA-N 1 2 467.570 2.735 40 0 JFABLO CC(C)CS(=O)(=O)N1CC2(CC[NH+](CC(=O)N3CC(=O)Nc4ccccc43)CC2)CCC1(C)C ZINC000257300688 570138654 /nfs/dbraw/zinc/13/86/54/570138654.db2.gz RVHWVWCOFRSWSP-UHFFFAOYSA-N 1 2 490.670 2.914 40 0 JFABLO CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257334663 570148852 /nfs/dbraw/zinc/14/88/52/570148852.db2.gz YGWNGNVHMUJQCG-HXUWFJFHSA-N 1 2 452.530 2.628 40 0 JFABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@H+](CC(=O)Nc1cc(F)ccc1C)C2 ZINC000257339566 570150241 /nfs/dbraw/zinc/15/02/41/570150241.db2.gz ZCHROJBUZUSTLW-DNRSQYFGSA-N 1 2 466.557 2.873 40 0 JFABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@@H+](CC(=O)Nc1cc(F)ccc1C)C2 ZINC000257339566 570150243 /nfs/dbraw/zinc/15/02/43/570150243.db2.gz ZCHROJBUZUSTLW-DNRSQYFGSA-N 1 2 466.557 2.873 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000260735250 570155720 /nfs/dbraw/zinc/15/57/20/570155720.db2.gz GEZAQEZKWRLIJU-RTBURBONSA-N 1 2 461.680 2.710 40 0 JFABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cccc(Cl)c2Cl)cc1 ZINC000408577332 570206127 /nfs/dbraw/zinc/20/61/27/570206127.db2.gz YWEVWIBRFGFISH-UHFFFAOYSA-N 1 2 486.421 2.946 40 0 JFABLO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3cc[nH+]c3)CC2)cc1Cl ZINC000408589430 570208782 /nfs/dbraw/zinc/20/87/82/570208782.db2.gz FPCGRWWLXHNQJR-UHFFFAOYSA-N 1 2 454.980 2.542 40 0 JFABLO CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000408592163 570209338 /nfs/dbraw/zinc/20/93/38/570209338.db2.gz KISWMCHMTKNJMK-UHFFFAOYSA-N 1 2 454.980 2.542 40 0 JFABLO CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030880054 291482494 /nfs/dbraw/zinc/48/24/94/291482494.db2.gz UHLZZXPCXBEOJE-LSQMVHIFSA-N 1 2 471.642 2.875 40 0 biogenic,in-vitro JFABLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)[nH+]2)C1 ZINC000001424682 194118865 /nfs/dbraw/zinc/11/88/65/194118865.db2.gz XFOFGEBWWSZCKF-DLBZAZTESA-N 1 2 479.972 2.891 40 0 JFABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589803 195351859 /nfs/dbraw/zinc/35/18/59/195351859.db2.gz GWUBDFZOYBQYID-QHCPKHFHSA-N 1 2 462.529 2.865 40 0 JFABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 ZINC000000874759 553811606 /nfs/dbraw/zinc/81/16/06/553811606.db2.gz GMBDZGTYJUFEKO-UHFFFAOYSA-N 1 2 454.596 2.947 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495509 555408214 /nfs/dbraw/zinc/40/82/14/555408214.db2.gz JFRDHOVHFIKLKJ-LEWJYISDSA-N 1 2 482.585 2.827 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495509 555408216 /nfs/dbraw/zinc/40/82/16/555408216.db2.gz JFRDHOVHFIKLKJ-LEWJYISDSA-N 1 2 482.585 2.827 40 0 JFABLO CC(C)[C@H](c1nnnn1C1CCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498802 555424864 /nfs/dbraw/zinc/42/48/64/555424864.db2.gz XUVNKGOCHXGWJP-HSZRJFAPSA-N 1 2 482.585 2.983 40 0 JFABLO CC(C)[C@H](c1nnnn1C1CCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498802 555424867 /nfs/dbraw/zinc/42/48/67/555424867.db2.gz XUVNKGOCHXGWJP-HSZRJFAPSA-N 1 2 482.585 2.983 40 0 JFABLO Cc1cccc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500542 555441486 /nfs/dbraw/zinc/44/14/86/555441486.db2.gz HCDYZFDGSMYCGW-RBBKRZOGSA-N 1 2 454.575 2.584 40 0 JFABLO Cc1cccc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500542 555441487 /nfs/dbraw/zinc/44/14/87/555441487.db2.gz HCDYZFDGSMYCGW-RBBKRZOGSA-N 1 2 454.575 2.584 40 0 JFABLO O=C(C[N@@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccccc1N1CCCCCC1 ZINC000013564789 555500054 /nfs/dbraw/zinc/50/00/54/555500054.db2.gz FFCKMDWLYSHWSF-UHFFFAOYSA-N 1 2 450.587 2.747 40 0 JFABLO O=C(C[N@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccccc1N1CCCCCC1 ZINC000013564789 555500057 /nfs/dbraw/zinc/50/00/57/555500057.db2.gz FFCKMDWLYSHWSF-UHFFFAOYSA-N 1 2 450.587 2.747 40 0 JFABLO Cc1cc(C)nc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)n1 ZINC000013611335 555534481 /nfs/dbraw/zinc/53/44/81/555534481.db2.gz IYOWFLSQCPWNFI-UHFFFAOYSA-N 1 2 466.567 2.520 40 0 JFABLO CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000013633250 555543236 /nfs/dbraw/zinc/54/32/36/555543236.db2.gz XBJMUTXBVUPMIN-JXMROGBWSA-N 1 2 457.596 2.563 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCCc1ccccc1)OCO3 ZINC000019940473 555558537 /nfs/dbraw/zinc/55/85/37/555558537.db2.gz ZZOUPCSBWHXTJN-UHFFFAOYSA-N 1 2 494.617 2.508 40 0 JFABLO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000013713500 555590976 /nfs/dbraw/zinc/59/09/76/555590976.db2.gz BWFVYYJUTGQEAG-OAQYLSRUSA-N 1 2 473.595 2.613 40 0 JFABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cccc(Br)c1 ZINC000020040275 555613398 /nfs/dbraw/zinc/61/33/98/555613398.db2.gz VYZHYUGWIICTLA-UHFFFAOYSA-N 1 2 463.357 2.717 40 0 JFABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1CCOC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020084089 555631659 /nfs/dbraw/zinc/63/16/59/555631659.db2.gz QHWNBEQCEMDCDV-HSZRJFAPSA-N 1 2 478.553 2.790 40 0 JFABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1CCOC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020084089 555631661 /nfs/dbraw/zinc/63/16/61/555631661.db2.gz QHWNBEQCEMDCDV-HSZRJFAPSA-N 1 2 478.553 2.790 40 0 JFABLO O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020097934 555632863 /nfs/dbraw/zinc/63/28/63/555632863.db2.gz FDNJPAWOPNOPTP-UHFFFAOYSA-N 1 2 477.652 2.804 40 0 JFABLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150774 555667414 /nfs/dbraw/zinc/66/74/14/555667414.db2.gz QGKJXAMFYPSPLC-SRCYTUNASA-N 1 2 496.585 2.881 40 0 JFABLO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022233784 555894247 /nfs/dbraw/zinc/89/42/47/555894247.db2.gz BQSYTQBDWNTIIK-UHFFFAOYSA-N 1 2 460.531 2.574 40 0 JFABLO O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)[nH+]2)C1 ZINC000015320567 555897929 /nfs/dbraw/zinc/89/79/29/555897929.db2.gz XFOFGEBWWSZCKF-SJORKVTESA-N 1 2 479.972 2.891 40 0 JFABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2C)c1C ZINC000022934842 555987408 /nfs/dbraw/zinc/98/74/08/555987408.db2.gz IOXRAEAEQJQWMK-UHFFFAOYSA-N 1 2 458.628 2.780 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1F)c1ccccc1Cl ZINC000023511021 556076467 /nfs/dbraw/zinc/07/64/67/556076467.db2.gz PLCBDNAEEQOAJF-UHFFFAOYSA-N 1 2 455.939 2.732 40 0 JFABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000019563487 556354453 /nfs/dbraw/zinc/35/44/53/556354453.db2.gz WTTQSPAZSJEXCU-HSZRJFAPSA-N 1 2 474.565 2.947 40 0 JFABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000019563487 556354458 /nfs/dbraw/zinc/35/44/58/556354458.db2.gz WTTQSPAZSJEXCU-HSZRJFAPSA-N 1 2 474.565 2.947 40 0 JFABLO COc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 ZINC000019563906 556354549 /nfs/dbraw/zinc/35/45/49/556354549.db2.gz ISLCRROONXJVSC-HSZRJFAPSA-N 1 2 474.565 2.947 40 0 JFABLO COc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 ZINC000019563906 556354553 /nfs/dbraw/zinc/35/45/53/556354553.db2.gz ISLCRROONXJVSC-HSZRJFAPSA-N 1 2 474.565 2.947 40 0 JFABLO COc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 ZINC000019563903 556354595 /nfs/dbraw/zinc/35/45/95/556354595.db2.gz ISLCRROONXJVSC-QHCPKHFHSA-N 1 2 474.565 2.947 40 0 JFABLO COc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 ZINC000019563903 556354599 /nfs/dbraw/zinc/35/45/99/556354599.db2.gz ISLCRROONXJVSC-QHCPKHFHSA-N 1 2 474.565 2.947 40 0 JFABLO Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)n1 ZINC000030753199 556371930 /nfs/dbraw/zinc/37/19/30/556371930.db2.gz KEYMIVVPIAXFID-UHFFFAOYSA-N 1 2 467.551 2.670 40 0 JFABLO O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000030851818 556377816 /nfs/dbraw/zinc/37/78/16/556377816.db2.gz USHWCIQRTKMFTR-UHFFFAOYSA-N 1 2 452.536 2.967 40 0 JFABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCOCC3)c(Cl)c2)cc1 ZINC000030864559 556382930 /nfs/dbraw/zinc/38/29/30/556382930.db2.gz AIDZTXKTACGEQC-UHFFFAOYSA-N 1 2 451.976 2.901 40 0 JFABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000095202037 569722048 /nfs/dbraw/zinc/72/20/48/569722048.db2.gz WTMHGSFINLFDLX-NRFANRHFSA-N 1 2 494.527 2.766 40 0 JFABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000095202037 569722050 /nfs/dbraw/zinc/72/20/50/569722050.db2.gz WTMHGSFINLFDLX-NRFANRHFSA-N 1 2 494.527 2.766 40 0 JFABLO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000095115762 569722094 /nfs/dbraw/zinc/72/20/94/569722094.db2.gz WVCLOWQJSRKPPN-YGWSKSRPSA-N 1 2 495.963 2.633 40 0 JFABLO CCOC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000095115762 569722095 /nfs/dbraw/zinc/72/20/95/569722095.db2.gz WVCLOWQJSRKPPN-YGWSKSRPSA-N 1 2 495.963 2.633 40 0 JFABLO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100145046 569753771 /nfs/dbraw/zinc/75/37/71/569753771.db2.gz ABTVVXDTDKGTEQ-GOSISDBHSA-N 1 2 477.439 2.764 40 0 JFABLO O=C(OCC[NH+]1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000036627554 569778939 /nfs/dbraw/zinc/77/89/39/569778939.db2.gz RCACYWZSEOATFA-UHFFFAOYSA-N 1 2 461.106 2.807 40 0 JFABLO O=C(c1ccc(CS(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000038754115 569806629 /nfs/dbraw/zinc/80/66/29/569806629.db2.gz YUUCBYNEAKIBBS-UHFFFAOYSA-N 1 2 485.606 2.689 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)C2=O)cc1 ZINC000104128878 569841725 /nfs/dbraw/zinc/84/17/25/569841725.db2.gz YBUTUPUGFUHATQ-FQEVSTJZSA-N 1 2 474.521 2.555 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)C2=O)cc1 ZINC000104128878 569841727 /nfs/dbraw/zinc/84/17/27/569841727.db2.gz YBUTUPUGFUHATQ-FQEVSTJZSA-N 1 2 474.521 2.555 40 0 JFABLO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)C2=O)cc1 ZINC000104128878 569841729 /nfs/dbraw/zinc/84/17/29/569841729.db2.gz YBUTUPUGFUHATQ-FQEVSTJZSA-N 1 2 474.521 2.555 40 0 JFABLO C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)OCCO2 ZINC000222722856 569889579 /nfs/dbraw/zinc/88/95/79/569889579.db2.gz NMAJEDAHAYQQGQ-OAHLLOKOSA-N 1 2 479.986 2.538 40 0 JFABLO CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000222884467 569893536 /nfs/dbraw/zinc/89/35/36/569893536.db2.gz HTYQLVCYMAAATP-RMKNXTFCSA-N 1 2 459.637 2.887 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCOCC3)ccc2Cl)CC1 ZINC000222938818 569894974 /nfs/dbraw/zinc/89/49/74/569894974.db2.gz OTFKJIROXYYEOO-UHFFFAOYSA-N 1 2 492.041 2.754 40 0 JFABLO COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222957600 569895435 /nfs/dbraw/zinc/89/54/35/569895435.db2.gz KTWPSAHRDWFRPR-LJQANCHMSA-N 1 2 490.000 2.593 40 0 JFABLO COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223165720 569901677 /nfs/dbraw/zinc/90/16/77/569901677.db2.gz UYIBWZMJSBJVQO-DNQXCXABSA-N 1 2 491.617 2.964 40 0 JFABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1CCC[NH+]1CCOCC1 ZINC000223177970 569902180 /nfs/dbraw/zinc/90/21/80/569902180.db2.gz WWNPZXYZNBTLPS-WWPVKYPJSA-N 1 2 455.628 2.757 40 0 JFABLO CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223204640 569903348 /nfs/dbraw/zinc/90/33/48/569903348.db2.gz SPYQIKKNSSFXIE-DEOSSOPVSA-N 1 2 455.574 2.870 40 0 JFABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000223400155 569909913 /nfs/dbraw/zinc/90/99/13/569909913.db2.gz CMWOQRGYODPWLQ-UHFFFAOYSA-N 1 2 457.581 2.702 40 0 JFABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3cccc4ccccc43)cc2)CC1 ZINC000223560147 569916021 /nfs/dbraw/zinc/91/60/21/569916021.db2.gz ZDCQWDFIMNVALM-UHFFFAOYSA-N 1 2 467.591 2.726 40 0 JFABLO Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000224172661 569935331 /nfs/dbraw/zinc/93/53/31/569935331.db2.gz HCXGDFSSEPMUDB-UHFFFAOYSA-N 1 2 466.003 2.534 40 0 JFABLO CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408597484 569967372 /nfs/dbraw/zinc/96/73/72/569967372.db2.gz WXGKQPPEKZDCAG-TYOLEZHBSA-N 1 2 471.623 3.000 40 0 JFABLO COC(=O)c1c2c(sc1NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)C[N@@H+](C)CC2 ZINC000408604003 569970281 /nfs/dbraw/zinc/97/02/81/569970281.db2.gz GRHPYZPSAXWKDP-OAHLLOKOSA-N 1 2 479.624 2.933 40 0 JFABLO COC(=O)c1c2c(sc1NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)C[N@H+](C)CC2 ZINC000408604003 569970283 /nfs/dbraw/zinc/97/02/83/569970283.db2.gz GRHPYZPSAXWKDP-OAHLLOKOSA-N 1 2 479.624 2.933 40 0 JFABLO COc1ccc(N([C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408605715 569970893 /nfs/dbraw/zinc/97/08/93/569970893.db2.gz JYFXAPFDZJMADW-JRMCHAMMSA-N 1 2 457.596 2.707 40 0 JFABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1 ZINC000408615790 569974989 /nfs/dbraw/zinc/97/49/89/569974989.db2.gz SGQYLNXFAWALKF-HXUWFJFHSA-N 1 2 475.549 2.768 40 0 JFABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2Cl)c(C)c1 ZINC000408620619 569977794 /nfs/dbraw/zinc/97/77/94/569977794.db2.gz PVCZCVALQXBBDZ-UHFFFAOYSA-N 1 2 451.976 2.820 40 0 JFABLO COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408621580 569978376 /nfs/dbraw/zinc/97/83/76/569978376.db2.gz LOSYOFNZELLLKL-YOCVDRLZSA-N 1 2 478.014 2.873 40 0 JFABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cccc(Cl)c2C)cc1 ZINC000408630581 569982323 /nfs/dbraw/zinc/98/23/23/569982323.db2.gz VFSUPQPAAAPQDD-UHFFFAOYSA-N 1 2 466.003 2.601 40 0 JFABLO Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCC[N@@H+]3CCc4ccccc4C3)s2)cc1 ZINC000225266488 569986957 /nfs/dbraw/zinc/98/69/57/569986957.db2.gz PXBOELWZBOIVIG-UHFFFAOYSA-N 1 2 471.608 2.826 40 0 JFABLO Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCC[N@H+]3CCc4ccccc4C3)s2)cc1 ZINC000225266488 569986959 /nfs/dbraw/zinc/98/69/59/569986959.db2.gz PXBOELWZBOIVIG-UHFFFAOYSA-N 1 2 471.608 2.826 40 0 JFABLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)c(C)c2)cc1 ZINC000408674870 570009698 /nfs/dbraw/zinc/00/96/98/570009698.db2.gz LEGOLDRUUPAXMY-UHFFFAOYSA-N 1 2 472.567 2.976 40 0 JFABLO COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3C)s2)cc1 ZINC000225647294 570012262 /nfs/dbraw/zinc/01/22/62/570012262.db2.gz JFQZZYGLMXVXEB-UHFFFAOYSA-N 1 2 487.607 2.711 40 0 JFABLO O=c1sc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc2n1Cc1ccccc1Cl ZINC000225805542 570022707 /nfs/dbraw/zinc/02/27/07/570022707.db2.gz WFFTUKDWZZZBQM-UHFFFAOYSA-N 1 2 482.027 2.765 40 0 JFABLO C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903526 570026542 /nfs/dbraw/zinc/02/65/42/570026542.db2.gz MKCASGNJAVRCMU-OALUTQOASA-N 1 2 461.680 2.568 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500372 570101611 /nfs/dbraw/zinc/10/16/11/570101611.db2.gz ICVLWVLRTVCBHR-OFNKIYASSA-N 1 2 498.584 2.877 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500372 570101612 /nfs/dbraw/zinc/10/16/12/570101612.db2.gz ICVLWVLRTVCBHR-OFNKIYASSA-N 1 2 498.584 2.877 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500440 570102042 /nfs/dbraw/zinc/10/20/42/570102042.db2.gz OFKDRUABGYQCHL-CTNGQTDRSA-N 1 2 468.558 2.931 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500440 570102043 /nfs/dbraw/zinc/10/20/43/570102043.db2.gz OFKDRUABGYQCHL-CTNGQTDRSA-N 1 2 468.558 2.931 40 0 JFABLO CN1CCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2)c1 ZINC000257207704 570110152 /nfs/dbraw/zinc/11/01/52/570110152.db2.gz BIWKMEFGARETJR-RUZDIDTESA-N 1 2 472.593 2.927 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CC[N@@H+]2C)c1 ZINC000257211458 570111421 /nfs/dbraw/zinc/11/14/21/570111421.db2.gz BYXQRAZMBRNOOF-NRFANRHFSA-N 1 2 457.962 2.585 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CC[N@H+]2C)c1 ZINC000257211458 570111422 /nfs/dbraw/zinc/11/14/22/570111422.db2.gz BYXQRAZMBRNOOF-NRFANRHFSA-N 1 2 457.962 2.585 40 0 JFABLO CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)n1 ZINC000257229976 570116997 /nfs/dbraw/zinc/11/69/97/570116997.db2.gz GAEQDWPIDLNNOE-VWLOTQADSA-N 1 2 453.587 2.732 40 0 JFABLO Cc1ccc2nccc(N3CC[C@](O)(CN(C)C(=O)c4cccc(Cn5cc[nH+]c5)c4)C3)c2n1 ZINC000257231885 570117497 /nfs/dbraw/zinc/11/74/97/570117497.db2.gz GINZBMYFJMSZDJ-SANMLTNESA-N 1 2 456.550 2.896 40 0 JFABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(Cn2cccn2)c1 ZINC000257244742 570121434 /nfs/dbraw/zinc/12/14/34/570121434.db2.gz IMPKORTWKYLVFM-SANMLTNESA-N 1 2 456.550 2.978 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)CC[N@@H+]2C)c1 ZINC000257277366 570131860 /nfs/dbraw/zinc/13/18/60/570131860.db2.gz NXSABPHAOXWARI-QHCPKHFHSA-N 1 2 462.594 2.804 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)CC[N@H+]2C)c1 ZINC000257277366 570131862 /nfs/dbraw/zinc/13/18/62/570131862.db2.gz NXSABPHAOXWARI-QHCPKHFHSA-N 1 2 462.594 2.804 40 0 JFABLO CC(=O)NC1(CC(=O)N(C)C[C@@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)CCCCC1 ZINC000257278606 570132248 /nfs/dbraw/zinc/13/22/48/570132248.db2.gz OCXJKNPMQWALCD-VWLOTQADSA-N 1 2 453.587 2.649 40 0 JFABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2ccc3nccn3n2)CC1 ZINC000257315325 570143101 /nfs/dbraw/zinc/14/31/01/570143101.db2.gz VAVMKHSERMEIOP-NRFANRHFSA-N 1 2 463.582 2.925 40 0 JFABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257323649 570145713 /nfs/dbraw/zinc/14/57/13/570145713.db2.gz WLGJDGKKYNBDEI-XMMPIXPASA-N 1 2 467.570 2.986 40 0 JFABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257323649 570145714 /nfs/dbraw/zinc/14/57/14/570145714.db2.gz WLGJDGKKYNBDEI-XMMPIXPASA-N 1 2 467.570 2.986 40 0 JFABLO O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cscn1 ZINC000257338325 570149938 /nfs/dbraw/zinc/14/99/38/570149938.db2.gz YWXIWYYEKBNVCV-AZOUXBGGSA-N 1 2 482.581 2.784 40 0 JFABLO Cc1cccnc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257339016 570150122 /nfs/dbraw/zinc/15/01/22/570150122.db2.gz YZWFULLLTHDDKO-XMMPIXPASA-N 1 2 459.974 2.942 40 0 JFABLO Cc1cccnc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257339016 570150124 /nfs/dbraw/zinc/15/01/24/570150124.db2.gz YZWFULLLTHDDKO-XMMPIXPASA-N 1 2 459.974 2.942 40 0 JFABLO Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)CC1=O ZINC000408576937 570206029 /nfs/dbraw/zinc/20/60/29/570206029.db2.gz HKJLJTCSIATYSF-SFHVURJKSA-N 1 2 484.984 2.702 40 0 JFABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408590345 570209019 /nfs/dbraw/zinc/20/90/19/570209019.db2.gz GERQGVNCKVWHII-UHFFFAOYSA-N 1 2 467.975 2.602 40 0 JFABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1Cl ZINC000225391760 291490319 /nfs/dbraw/zinc/49/03/19/291490319.db2.gz YHYRSDUWIOWLCN-XLIONFOSSA-N 1 2 460.361 2.552 40 0 biogenic,in-vitro JFABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589517 195351392 /nfs/dbraw/zinc/35/13/92/195351392.db2.gz TXSBTMJPJVAOGD-XMMPIXPASA-N 1 2 474.565 2.680 40 0 JFABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589930 195351825 /nfs/dbraw/zinc/35/18/25/195351825.db2.gz YIVGQPDERKMNGF-DEOSSOPVSA-N 1 2 474.565 2.734 40 0 JFABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 ZINC000057589797 195351898 /nfs/dbraw/zinc/35/18/98/195351898.db2.gz GWYCWKVTHINLHC-DEOSSOPVSA-N 1 2 474.565 2.734 40 0 JFABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057594873 195352222 /nfs/dbraw/zinc/35/22/22/195352222.db2.gz KNRLOKWXRALICA-DEOSSOPVSA-N 1 2 490.564 2.516 40 0 JFABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641325 195355513 /nfs/dbraw/zinc/35/55/13/195355513.db2.gz VKNZMVNKWCGSIE-FQEVSTJZSA-N 1 2 468.558 2.737 40 0 JFABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641325 195355516 /nfs/dbraw/zinc/35/55/16/195355516.db2.gz VKNZMVNKWCGSIE-FQEVSTJZSA-N 1 2 468.558 2.737 40 0 JFABLO O=C(NC[C@H]1O[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O)c1ccccc1 ZINC000096269010 130004154 /nfs/dbraw/zinc/00/41/54/130004154.db2.gz ZULLNMSARBSYKP-DOEKTCAHSA-N 1 2 490.604 2.878 40 0 biogenic,in-vitro JFABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCC3)c(=O)[nH]c2cc1OC ZINC000006239494 523058366 /nfs/dbraw/zinc/05/83/66/523058366.db2.gz UQKYQUWLAYBIRY-QFIPXVFZSA-N 1 2 464.501 2.904 40 0 JFABLO C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000020448805 525520400 /nfs/dbraw/zinc/52/04/00/525520400.db2.gz WXTQCPJATPBECS-MRXNPFEDSA-N 1 2 463.987 2.542 40 0 JFABLO O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CC[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 ZINC000020479081 527119895 /nfs/dbraw/zinc/11/98/95/527119895.db2.gz ZUVXXZLBFXDALY-JWWGGVBKSA-N 1 2 452.555 2.878 40 0 JFABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc2c1 ZINC000000879396 553815661 /nfs/dbraw/zinc/81/56/61/553815661.db2.gz SCHVECCMOACVJO-UHFFFAOYSA-N 1 2 470.595 2.729 40 0 JFABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NC1CCCCC1)OCCO3 ZINC000000891228 553828560 /nfs/dbraw/zinc/82/85/60/553828560.db2.gz VUOLUPQQLBKLTR-UHFFFAOYSA-N 1 2 486.638 2.641 40 0 JFABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3C3CCCCC3)cc12 ZINC000000926969 553863462 /nfs/dbraw/zinc/86/34/62/553863462.db2.gz BWROUMGGMKBNJN-UHFFFAOYSA-N 1 2 479.629 2.971 40 0 JFABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)Cc3nnnn3C3CCCC3)cc12 ZINC000000926941 553863499 /nfs/dbraw/zinc/86/34/99/553863499.db2.gz VNORJMNJJHWZJT-UHFFFAOYSA-N 1 2 465.602 2.581 40 0 JFABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]2CCCCC2)cc1 ZINC000006239854 554521029 /nfs/dbraw/zinc/52/10/29/554521029.db2.gz FJKNFMZHIMPFTB-DEOSSOPVSA-N 1 2 488.548 2.918 40 0 JFABLO CC(C)[C@H](c1nnnn1C1CCCC1)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498794 555424738 /nfs/dbraw/zinc/42/47/38/555424738.db2.gz MSFXFCSBFDEUOC-JOCHJYFZSA-N 1 2 468.558 2.593 40 0 JFABLO CC(C)[C@H](c1nnnn1C1CCCC1)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498794 555424742 /nfs/dbraw/zinc/42/47/42/555424742.db2.gz MSFXFCSBFDEUOC-JOCHJYFZSA-N 1 2 468.558 2.593 40 0 JFABLO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498795 555424800 /nfs/dbraw/zinc/42/48/00/555424800.db2.gz MSFXFCSBFDEUOC-QFIPXVFZSA-N 1 2 468.558 2.593 40 0 JFABLO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@@H+](CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498795 555424802 /nfs/dbraw/zinc/42/48/02/555424802.db2.gz MSFXFCSBFDEUOC-QFIPXVFZSA-N 1 2 468.558 2.593 40 0 JFABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501004 555446295 /nfs/dbraw/zinc/44/62/95/555446295.db2.gz ROIVOHNGUITHMN-LEWJYISDSA-N 1 2 454.575 2.646 40 0 JFABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501004 555446296 /nfs/dbraw/zinc/44/62/96/555446296.db2.gz ROIVOHNGUITHMN-LEWJYISDSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013712411 555589748 /nfs/dbraw/zinc/58/97/48/555589748.db2.gz VOYMBHWMIGVHEH-HXUWFJFHSA-N 1 2 494.013 2.958 40 0 JFABLO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000013714572 555592087 /nfs/dbraw/zinc/59/20/87/555592087.db2.gz SPVRMIXUQYCOLN-FQEVSTJZSA-N 1 2 494.013 2.958 40 0 JFABLO COc1ccccc1NC(=O)N(CC[NH+]1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020109232 555645273 /nfs/dbraw/zinc/64/52/73/555645273.db2.gz MDGLEVFQSKDBLR-UHFFFAOYSA-N 1 2 496.564 2.920 40 0 JFABLO Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000022246576 555896678 /nfs/dbraw/zinc/89/66/78/555896678.db2.gz CDMNJWKXIFFYBO-JOCHJYFZSA-N 1 2 454.596 2.904 40 0 JFABLO COC(=O)[C@@H]1Cc2[nH+]cn(C(C)C)c2CN1S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000015676500 555937921 /nfs/dbraw/zinc/93/79/21/555937921.db2.gz COVZNPKZSAQZBQ-FQEVSTJZSA-N 1 2 456.568 2.972 40 0 biogenic,in-vitro JFABLO O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023227887 556032361 /nfs/dbraw/zinc/03/23/61/556032361.db2.gz ZFTFVYMTZCSOKG-UHFFFAOYSA-N 1 2 459.637 2.908 40 0 JFABLO CCCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1N1CCCC1 ZINC000023227866 556032460 /nfs/dbraw/zinc/03/24/60/556032460.db2.gz DSASINQJSWDUGR-UHFFFAOYSA-N 1 2 470.639 2.933 40 0 JFABLO COC(=O)c1cccc(C[N@@H+]2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(Cl)c4)C3)C2)c1 ZINC000514290180 560030169 /nfs/dbraw/zinc/03/01/69/560030169.db2.gz UZGCTYVIXFQYCH-XZOQPEGZSA-N 1 2 455.986 2.632 40 0 biogenic,in-vitro JFABLO COC(=O)c1cccc(C[N@H+]2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(Cl)c4)C3)C2)c1 ZINC000514290180 560030170 /nfs/dbraw/zinc/03/01/70/560030170.db2.gz UZGCTYVIXFQYCH-XZOQPEGZSA-N 1 2 455.986 2.632 40 0 biogenic,in-vitro JFABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898920 560049614 /nfs/dbraw/zinc/04/96/14/560049614.db2.gz HUXLCPYMVXFVOH-PNOUPAOHSA-N 1 2 499.696 2.622 40 0 biogenic,in-vitro JFABLO CCOC(=O)C[C@@]12C(=O)NCC[N@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000095115763 569722026 /nfs/dbraw/zinc/72/20/26/569722026.db2.gz WVCLOWQJSRKPPN-OYSWMMLKSA-N 1 2 495.963 2.633 40 0 JFABLO CCOC(=O)C[C@@]12C(=O)NCC[N@@H+]1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000095115763 569722028 /nfs/dbraw/zinc/72/20/28/569722028.db2.gz WVCLOWQJSRKPPN-OYSWMMLKSA-N 1 2 495.963 2.633 40 0 JFABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000095202033 569722067 /nfs/dbraw/zinc/72/20/67/569722067.db2.gz QAHPPMOIRKIBLA-RTWAWAEBSA-N 1 2 454.575 2.646 40 0 JFABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000095202033 569722068 /nfs/dbraw/zinc/72/20/68/569722068.db2.gz QAHPPMOIRKIBLA-RTWAWAEBSA-N 1 2 454.575 2.646 40 0 JFABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169299360 569868189 /nfs/dbraw/zinc/86/81/89/569868189.db2.gz SXLYGBGVPSJFHR-BILGYAHESA-N 1 2 480.517 2.716 40 0 JFABLO C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)OCCO2 ZINC000222722907 569889559 /nfs/dbraw/zinc/88/95/59/569889559.db2.gz NMAJEDAHAYQQGQ-HNNXBMFYSA-N 1 2 479.986 2.538 40 0 JFABLO Cc1cccc(N(CCCC(=O)NCc2ccccc2C[NH+]2CCOCC2)S(C)(=O)=O)c1C ZINC000223118456 569899963 /nfs/dbraw/zinc/89/99/63/569899963.db2.gz HCNZJFPXMRFQJC-UHFFFAOYSA-N 1 2 473.639 2.998 40 0 JFABLO COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1C ZINC000223181031 569902318 /nfs/dbraw/zinc/90/23/18/569902318.db2.gz HYGNQCNXGZWWCY-PKTZIBPZSA-N 1 2 457.644 2.841 40 0 JFABLO COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1C ZINC000223181087 569902406 /nfs/dbraw/zinc/90/24/06/569902406.db2.gz HYGNQCNXGZWWCY-XZOQPEGZSA-N 1 2 457.644 2.841 40 0 JFABLO C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000224140677 569934308 /nfs/dbraw/zinc/93/43/08/569934308.db2.gz ZGYCOBKDAROPHJ-OSICKASQSA-N 1 2 457.596 2.707 40 0 JFABLO Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCC[N@@H+]3CCc4ccccc4C3)s2)c1 ZINC000224751555 569956014 /nfs/dbraw/zinc/95/60/14/569956014.db2.gz QIZZZFWWYMSXGJ-UHFFFAOYSA-N 1 2 471.608 2.826 40 0 JFABLO Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCC[N@H+]3CCc4ccccc4C3)s2)c1 ZINC000224751555 569956015 /nfs/dbraw/zinc/95/60/15/569956015.db2.gz QIZZZFWWYMSXGJ-UHFFFAOYSA-N 1 2 471.608 2.826 40 0 JFABLO CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408596960 569967073 /nfs/dbraw/zinc/96/70/73/569967073.db2.gz VHCPQZLCXLJEAR-RMKNXTFCSA-N 1 2 457.596 2.610 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000408598067 569967734 /nfs/dbraw/zinc/96/77/34/569967734.db2.gz ZGXFHSDVCLXRFM-VMPITWQZSA-N 1 2 483.634 2.954 40 0 JFABLO COC(=O)c1c2c(sc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)C[N@@H+](C)CC2 ZINC000408604000 569970261 /nfs/dbraw/zinc/97/02/61/569970261.db2.gz GRHPYZPSAXWKDP-HNNXBMFYSA-N 1 2 479.624 2.933 40 0 JFABLO COC(=O)c1c2c(sc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O)C[N@H+](C)CC2 ZINC000408604000 569970263 /nfs/dbraw/zinc/97/02/63/569970263.db2.gz GRHPYZPSAXWKDP-HNNXBMFYSA-N 1 2 479.624 2.933 40 0 JFABLO O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408613343 569973336 /nfs/dbraw/zinc/97/33/36/569973336.db2.gz WLKUKSAFMZCEAF-UHFFFAOYSA-N 1 2 472.394 2.637 40 0 JFABLO CCOc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408616419 569975509 /nfs/dbraw/zinc/97/55/09/569975509.db2.gz YXRWSFNGQABYCD-UHFFFAOYSA-N 1 2 456.568 2.992 40 0 JFABLO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2cc[nH+]c2)cc1C ZINC000408617304 569976155 /nfs/dbraw/zinc/97/61/55/569976155.db2.gz AOHZDVCNDAVOCL-UHFFFAOYSA-N 1 2 470.595 2.640 40 0 JFABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)Cc1ccccc1 ZINC000408620201 569977648 /nfs/dbraw/zinc/97/76/48/569977648.db2.gz KPBZEPAMIOUNLJ-UHFFFAOYSA-N 1 2 456.568 2.598 40 0 JFABLO CC(C)n1c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)cc2sc1=O ZINC000225169148 569979814 /nfs/dbraw/zinc/97/98/14/569979814.db2.gz WXUJZTMBPRDILT-UHFFFAOYSA-N 1 2 474.608 2.832 40 0 JFABLO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000408625351 569980082 /nfs/dbraw/zinc/98/00/82/569980082.db2.gz SEYDXPBAEPYZSS-MAIVGLDJSA-N 1 2 471.623 2.918 40 0 JFABLO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)CC2)cc1 ZINC000225496961 569999920 /nfs/dbraw/zinc/99/99/20/569999920.db2.gz JKOCFBOQQMSZOC-UHFFFAOYSA-N 1 2 454.552 2.598 40 0 JFABLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)c(C)c2)cc1 ZINC000408675363 570010340 /nfs/dbraw/zinc/01/03/40/570010340.db2.gz WUSLECMYNLHBQX-UHFFFAOYSA-N 1 2 458.540 2.586 40 0 JFABLO CC(C)n1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2sc1=O ZINC000225718677 570017353 /nfs/dbraw/zinc/01/73/53/570017353.db2.gz UGPVUYRWJBVGFN-UHFFFAOYSA-N 1 2 461.609 2.955 40 0 JFABLO Cc1ccccc1N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000225822539 570023474 /nfs/dbraw/zinc/02/34/74/570023474.db2.gz IISYVISPMMZKMF-UHFFFAOYSA-N 1 2 473.595 2.614 40 0 JFABLO C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225904510 570026705 /nfs/dbraw/zinc/02/67/05/570026705.db2.gz GZODXBYYUBYODZ-LJQANCHMSA-N 1 2 461.680 2.854 40 0 JFABLO C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904703 570026770 /nfs/dbraw/zinc/02/67/70/570026770.db2.gz QNDODKRXXJEXMG-PMACEKPBSA-N 1 2 475.707 2.958 40 0 JFABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 ZINC000225904976 570026820 /nfs/dbraw/zinc/02/68/20/570026820.db2.gz IEXSJUKXEGGYCI-UHFFFAOYSA-N 1 2 494.650 2.557 40 0 JFABLO C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCC(N)=O)sc3c2)CC1 ZINC000408750249 570033947 /nfs/dbraw/zinc/03/39/47/570033947.db2.gz YPSLVMRUAJPEBG-UHFFFAOYSA-N 1 2 469.592 2.514 40 0 JFABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000253499991 570101246 /nfs/dbraw/zinc/10/12/46/570101246.db2.gz MBAZTGAUPXLYDG-JLDZCNIISA-N 1 2 466.542 2.698 40 0 JFABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000253499991 570101247 /nfs/dbraw/zinc/10/12/47/570101247.db2.gz MBAZTGAUPXLYDG-JLDZCNIISA-N 1 2 466.542 2.698 40 0 JFABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000253499982 570101260 /nfs/dbraw/zinc/10/12/60/570101260.db2.gz BRPYVDXPMKQHJZ-NVAPDCRFSA-N 1 2 452.515 2.656 40 0 JFABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000253499982 570101261 /nfs/dbraw/zinc/10/12/61/570101261.db2.gz BRPYVDXPMKQHJZ-NVAPDCRFSA-N 1 2 452.515 2.656 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500318 570101339 /nfs/dbraw/zinc/10/13/39/570101339.db2.gz BMSVTIBRIMWQGY-SFHLNBCPSA-N 1 2 496.568 2.967 40 0 JFABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500318 570101341 /nfs/dbraw/zinc/10/13/41/570101341.db2.gz BMSVTIBRIMWQGY-SFHLNBCPSA-N 1 2 496.568 2.967 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500432 570101722 /nfs/dbraw/zinc/10/17/22/570101722.db2.gz NTLSGMDWYIJVTL-UXHICEINSA-N 1 2 468.558 2.931 40 0 JFABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500432 570101723 /nfs/dbraw/zinc/10/17/23/570101723.db2.gz NTLSGMDWYIJVTL-UXHICEINSA-N 1 2 468.558 2.931 40 0 JFABLO CS(=O)(=O)N1CCC[C@@]12CC[N@H+](CC(=O)N1c3ccccc3Sc3ccccc31)C[C@@H]2O ZINC000257220339 570114122 /nfs/dbraw/zinc/11/41/22/570114122.db2.gz DKLFUNXFMNEOOE-GMAHTHKFSA-N 1 2 473.620 2.677 40 0 JFABLO CS(=O)(=O)N1CCC[C@@]12CC[N@@H+](CC(=O)N1c3ccccc3Sc3ccccc31)C[C@@H]2O ZINC000257220339 570114124 /nfs/dbraw/zinc/11/41/24/570114124.db2.gz DKLFUNXFMNEOOE-GMAHTHKFSA-N 1 2 473.620 2.677 40 0 JFABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCCCNC(=O)c1cccnc1 ZINC000257221739 570114515 /nfs/dbraw/zinc/11/45/15/570114515.db2.gz DQHZQMJGYORWMY-HHHXNRCGSA-N 1 2 490.608 2.805 40 0 JFABLO NC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257226911 570116160 /nfs/dbraw/zinc/11/61/60/570116160.db2.gz FMSHHWGVMIJCBV-QHCPKHFHSA-N 1 2 453.543 2.726 40 0 JFABLO NC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257226911 570116161 /nfs/dbraw/zinc/11/61/61/570116161.db2.gz FMSHHWGVMIJCBV-QHCPKHFHSA-N 1 2 453.543 2.726 40 0 JFABLO NC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257226910 570116185 /nfs/dbraw/zinc/11/61/85/570116185.db2.gz FMSHHWGVMIJCBV-HSZRJFAPSA-N 1 2 453.543 2.726 40 0 JFABLO NC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 ZINC000257226910 570116186 /nfs/dbraw/zinc/11/61/86/570116186.db2.gz FMSHHWGVMIJCBV-HSZRJFAPSA-N 1 2 453.543 2.726 40 0 JFABLO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCc3nc4cc(Cl)ccc4n3C)C2)nc[nH+]1 ZINC000257236782 570119231 /nfs/dbraw/zinc/11/92/31/570119231.db2.gz HDTJPWVTBWGRJI-QHCPKHFHSA-N 1 2 456.978 2.748 40 0 JFABLO Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)n1 ZINC000257254622 570124637 /nfs/dbraw/zinc/12/46/37/570124637.db2.gz KDYWMLCANHTFPA-SANMLTNESA-N 1 2 467.614 2.756 40 0 JFABLO CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000257254974 570124674 /nfs/dbraw/zinc/12/46/74/570124674.db2.gz KFONEVKUKUGYKH-SANMLTNESA-N 1 2 456.550 2.978 40 0 JFABLO Cc1nn(C)cc1NC(=O)C[N@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257255832 570124941 /nfs/dbraw/zinc/12/49/41/570124941.db2.gz KJAQEPXYCMCCDR-OAQYLSRUSA-N 1 2 476.585 2.516 40 0 JFABLO Cc1nn(C)cc1NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257255832 570124942 /nfs/dbraw/zinc/12/49/42/570124942.db2.gz KJAQEPXYCMCCDR-OAQYLSRUSA-N 1 2 476.585 2.516 40 0 JFABLO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)COCc3nc4ccccc4n3C)C2)c2cnccc2[nH+]1 ZINC000257274651 570131046 /nfs/dbraw/zinc/13/10/46/570131046.db2.gz NLZBMNFINVTRDF-MHZLTWQESA-N 1 2 488.592 2.831 40 0 JFABLO Cc1cc(NC(=O)C[N@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)nn1C ZINC000257308445 570140864 /nfs/dbraw/zinc/14/08/64/570140864.db2.gz TWSDXSSUOZTGOL-HXUWFJFHSA-N 1 2 476.585 2.516 40 0 JFABLO Cc1cc(NC(=O)C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)nn1C ZINC000257308445 570140866 /nfs/dbraw/zinc/14/08/66/570140866.db2.gz TWSDXSSUOZTGOL-HXUWFJFHSA-N 1 2 476.585 2.516 40 0 JFABLO COc1ccc([C@@H]2CN(C(=O)c3cc(C)nc(C4(C)CCN(C(C)=O)CC4)n3)CC[N@@H+]2C)cc1 ZINC000257322151 570145129 /nfs/dbraw/zinc/14/51/29/570145129.db2.gz WETRCNNEBLPCNP-QHCPKHFHSA-N 1 2 465.598 2.823 40 0 JFABLO COc1ccc([C@@H]2CN(C(=O)c3cc(C)nc(C4(C)CCN(C(C)=O)CC4)n3)CC[N@H+]2C)cc1 ZINC000257322151 570145131 /nfs/dbraw/zinc/14/51/31/570145131.db2.gz WETRCNNEBLPCNP-QHCPKHFHSA-N 1 2 465.598 2.823 40 0 JFABLO Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)C2)n1 ZINC000257325727 570146038 /nfs/dbraw/zinc/14/60/38/570146038.db2.gz WUEANIXGAGLZKG-AREMUKBSSA-N 1 2 467.614 2.756 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CC[N@@H+]2C)c1 ZINC000257326657 570146570 /nfs/dbraw/zinc/14/65/70/570146570.db2.gz WYCKWFBXHRXIIN-QHCPKHFHSA-N 1 2 451.567 2.618 40 0 JFABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CC[N@H+]2C)c1 ZINC000257326657 570146571 /nfs/dbraw/zinc/14/65/71/570146571.db2.gz WYCKWFBXHRXIIN-QHCPKHFHSA-N 1 2 451.567 2.618 40 0 JFABLO CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000260735336 570155731 /nfs/dbraw/zinc/15/57/31/570155731.db2.gz GRIKCCQSBVRGMN-IBGZPJMESA-N 1 2 461.680 2.568 40 0 JFABLO C[C@@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000260739819 570155779 /nfs/dbraw/zinc/15/57/79/570155779.db2.gz PRKRXYBQMFDXIK-KDURUIRLSA-N 1 2 461.680 2.568 40 0 JFABLO O=C(c1nc([C@@H]2CCCN2c2ncccn2)n2ccccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000306140896 570178548 /nfs/dbraw/zinc/17/85/48/570178548.db2.gz VGIIYVKKTVVBEU-FQEVSTJZSA-N 1 2 454.538 2.823 40 0 JFABLO O=C(c1nc([C@H]2CCCN2c2ncccn2)n2ccccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000306140897 570178764 /nfs/dbraw/zinc/17/87/64/570178764.db2.gz VGIIYVKKTVVBEU-HXUWFJFHSA-N 1 2 454.538 2.823 40 0 JFABLO CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408576897 570206014 /nfs/dbraw/zinc/20/60/14/570206014.db2.gz HDSVWCWQDKFVRW-FQEVSTJZSA-N 1 2 494.592 2.527 40 0 JFABLO O=C(NCCCn1cc[nH+]c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 ZINC000408592437 570209433 /nfs/dbraw/zinc/20/94/33/570209433.db2.gz KLFRFJLSILSXSF-FQEVSTJZSA-N 1 2 491.411 2.742 40 0 JFABLO