smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc(NC(=O)c2ccc3[nH+]c4ccccc4c(Nc4ccc(S(N)(=O)=O)cc4)c3c2)cc1 ZINC000005538181 561696098 /nfs/dbraw/zinc/69/60/98/561696098.db2.gz MRGRKYHXSXVBND-UHFFFAOYSA-N 1 0 547.618 3.679 1 10 KHCFRO COc1cc2c(c(Oc3cc4c(cc3OC)CC[N@@H+](C)C4)c1O)[C@@H]([C@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000013375634 571698802 /nfs/dbraw/zinc/69/88/02/571698802.db2.gz AYINLWLMPMZNKE-RRPNLBNLSA-N 1 0 522.598 3.863 1 10 endogenous,in-man KHCFRO Oc1cc2c(cc1O)[C@H](Cc1cc(I)cc(I)c1)[NH2+]CC2 ZINC000013758579 561727289 /nfs/dbraw/zinc/72/72/89/561727289.db2.gz PDQNCKWPRIQWGX-AWEZNQCLSA-N 1 0 507.109 3.737 1 10 KHCFRO Oc1cc2c(cc1O)[C@@H](Cc1cc(I)cc(I)c1)[NH2+]CC2 ZINC000013758581 561727300 /nfs/dbraw/zinc/72/73/00/561727300.db2.gz PDQNCKWPRIQWGX-CQSZACIVSA-N 1 0 507.109 3.737 1 10 KHCFRO COc1cc2c(c(Oc3cc4c(cc3OC)CC[N@@H+](C)C4)c1O)[C@H]([C@@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000014858808 571726607 /nfs/dbraw/zinc/72/66/07/571726607.db2.gz AYINLWLMPMZNKE-SXOMAYOGSA-N 1 0 522.598 3.863 1 10 endogenous,in-man KHCFRO COc1cc2c(c(Oc3cc4c(cc3OC)CC[N@@H+](C)C4)c1O)[C@@H]([C@@H](O)c1ccc(O)c(O)c1)N(C)CC2 ZINC000014858809 571726458 /nfs/dbraw/zinc/72/64/58/571726458.db2.gz AYINLWLMPMZNKE-SVBPBHIXSA-N 1 0 522.598 3.863 1 10 endogenous,in-man KHCFRO COc1c(I)cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000025419120 561762587 /nfs/dbraw/zinc/76/25/87/561762587.db2.gz CCQIDZRURGYWNQ-AWEZNQCLSA-N 1 0 537.135 3.745 1 10 KHCFRO COc1c(I)cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000025419125 561762599 /nfs/dbraw/zinc/76/25/99/561762599.db2.gz CCQIDZRURGYWNQ-CQSZACIVSA-N 1 0 537.135 3.745 1 10 KHCFRO CC(=O)Nc1c(I)cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000025421611 561762800 /nfs/dbraw/zinc/76/28/00/561762800.db2.gz FYQQSNUULYNZPD-HNNXBMFYSA-N 1 0 564.161 3.695 1 10 KHCFRO CC(=O)Nc1c(I)cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000025421616 561762758 /nfs/dbraw/zinc/76/27/58/561762758.db2.gz FYQQSNUULYNZPD-OAHLLOKOSA-N 1 0 564.161 3.695 1 10 KHCFRO COc1ccc2c(COC(=O)Cc3cc(C[NH+]4CCCC4)c([O-])c(C[NH+]4CCCC4)c3)cc(=O)oc2c1 ZINC000026500689 561795374 /nfs/dbraw/zinc/79/53/74/561795374.db2.gz OPPWHZSMKPJNMR-UHFFFAOYSA-N 1 0 506.599 3.985 1 10 KHCFRO CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c1nc1ccccc1c2NCCC[NH+](C)C ZINC000026825790 561821854 /nfs/dbraw/zinc/82/18/54/561821854.db2.gz KBGYNIMZFLTVQC-UHFFFAOYSA-N 1 0 511.579 3.592 1 10 KHCFRO NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026842881 561826108 /nfs/dbraw/zinc/82/61/08/561826108.db2.gz HKXKJJZPDKDEHE-UHFFFAOYSA-N 1 0 538.546 3.563 1 10 KHCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N(C)S(C)(=O)=O)ccc21 ZINC000026935590 561827558 /nfs/dbraw/zinc/82/75/58/561827558.db2.gz DIHFPIMSGVGVGN-UHFFFAOYSA-N 1 0 500.602 3.908 1 10 KHCFRO Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)C[NH+]2CCC(O)CC2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027106817 561840224 /nfs/dbraw/zinc/84/02/24/561840224.db2.gz CNEDXKVUXMBJFP-DITALETJSA-N 1 0 666.864 3.632 1 10 KHCFRO COCC[NH+](CCOC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027106820 561840270 /nfs/dbraw/zinc/84/02/70/561840270.db2.gz XCPUBZITAKSQCH-TWJUONSBSA-N 1 0 698.906 3.770 1 10 KHCFRO CC[NH2+]C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027187289 561842878 /nfs/dbraw/zinc/84/28/78/561842878.db2.gz BXWUQWZMFUCDQO-JDXGNMNLSA-N 1 0 610.800 3.784 1 10 KHCFRO C[NH+](C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027187294 561842818 /nfs/dbraw/zinc/84/28/18/561842818.db2.gz ZDUIYOOIYWJNBM-JDXGNMNLSA-N 1 0 610.800 3.736 1 10 KHCFRO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3C)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027527199 561866717 /nfs/dbraw/zinc/86/67/17/561866717.db2.gz VYEWPTHCXXZXSS-AREMUKBSSA-N 1 0 571.625 3.717 1 10 KHCFRO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3C)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027527200 561866737 /nfs/dbraw/zinc/86/67/37/561866737.db2.gz VYEWPTHCXXZXSS-SANMLTNESA-N 1 0 571.625 3.717 1 10 KHCFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1O ZINC000028092360 561900107 /nfs/dbraw/zinc/90/01/07/561900107.db2.gz IGWMNIQFTONRGL-MODQRLIRSA-N 1 0 599.779 3.512 1 10 KHCFRO O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(N2CCC([NH2+]C[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)CC2)cc1 ZINC000028109158 561902756 /nfs/dbraw/zinc/90/27/56/561902756.db2.gz BFACSCQFBISBNQ-LKSMXUKOSA-N 1 0 605.761 3.731 1 10 KHCFRO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1OC ZINC000028119659 561904332 /nfs/dbraw/zinc/90/43/32/561904332.db2.gz FWIJIHFRTMRDGR-UHFFFAOYSA-N 1 0 555.639 3.990 1 10 KHCFRO CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000028524518 561930883 /nfs/dbraw/zinc/93/08/83/561930883.db2.gz ZHVLUANHYSPVLM-IDZRBWSNSA-N 1 0 573.782 3.551 1 10 KHCFRO CC(C)[NH+]1CCN(c2ccc(OC[C@@H](O)C[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)CC1 ZINC000028759230 561957450 /nfs/dbraw/zinc/95/74/50/561957450.db2.gz TWNINDNIUGUMAM-BKMJKUGQSA-N 1 0 534.488 3.833 1 10 KHCFRO CC(C)[NH+]1CCN(c2ccc(OC[C@H](O)C[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)CC1 ZINC000028760559 561957879 /nfs/dbraw/zinc/95/78/79/561957879.db2.gz TWNINDNIUGUMAM-ATIYNZHBSA-N 1 0 534.488 3.833 1 10 KHCFRO COCCOc1ccc(N2CC[NH+](CCn3cnc4c5nc(-c6ccccc6C(F)(F)F)nn5c(N)nc43)CC2)cc1 ZINC000028877581 561976082 /nfs/dbraw/zinc/97/60/82/561976082.db2.gz KHLKCNXWKPQJLX-UHFFFAOYSA-N 1 0 581.603 3.589 1 10 KHCFRO COc1ccc(C[N@@H+]2C[C@@H]3C[C@@H](c4ccc(N(C)C)c5ccccc54)N4C(=O)N(CCN5CCOCC5)C(=O)[C@@]34C2)cc1NC(C)=O ZINC000029061270 561995774 /nfs/dbraw/zinc/99/57/74/561995774.db2.gz PTDRBZFOIGWLQB-OVPPYPGKSA-N 1 0 640.785 3.785 1 10 KHCFRO COc1ccc(N2CC[NH+](CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000029123306 561996734 /nfs/dbraw/zinc/99/67/34/561996734.db2.gz QKWDGZINGHOJNA-UHFFFAOYSA-N 1 0 511.626 3.613 1 10 KHCFRO COc1ccc(N2CC[NH+](CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000029123428 561996738 /nfs/dbraw/zinc/99/67/38/561996738.db2.gz HLNFXVDRMXQLNW-UHFFFAOYSA-N 1 0 529.616 3.752 1 10 KHCFRO COc1ccc(N2CC[NH+](CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000029123734 561996969 /nfs/dbraw/zinc/99/69/69/561996969.db2.gz DZGNCJIWJYJQFB-UHFFFAOYSA-N 1 0 529.616 3.752 1 10 KHCFRO CN(C)c1ccc(C[NH2+][C@@H](COCc2ccccc2)C(=O)N2CCC3(CN(S(C)(=O)=O)c4ccccc43)CC2)cc1 ZINC000029487118 562028551 /nfs/dbraw/zinc/02/85/51/562028551.db2.gz RRRWOVLMDWKHLB-LJAQVGFWSA-N 1 0 576.763 3.768 1 10 KHCFRO CN(C)c1ccc(C[NH2+][C@H](COCc2ccccc2)C(=O)N2CCC3(CN(S(C)(=O)=O)c4ccccc43)CC2)cc1 ZINC000029487121 562028556 /nfs/dbraw/zinc/02/85/56/562028556.db2.gz RRRWOVLMDWKHLB-GDLZYMKVSA-N 1 0 576.763 3.768 1 10 KHCFRO CNC(=S)N(C)CCNc1c2ccccc2[nH+]c2c(C(=O)NCCNC(=O)Nc3ccccc3)cccc12 ZINC000034638545 562039398 /nfs/dbraw/zinc/03/93/98/562039398.db2.gz GKJFCYQAZSEAFG-UHFFFAOYSA-N 1 0 529.670 3.788 1 10 KHCFRO COc1ccc(C[N@@H+]2C[C@@H]3C[C@H](c4ccc(N(C)C)c5ccccc54)N4C(=O)N(CCN5CCOCC5)C(=O)[C@@]34C2)cc1NC(C)=O ZINC000036331665 562056822 /nfs/dbraw/zinc/05/68/22/562056822.db2.gz PTDRBZFOIGWLQB-IQGXZWDMSA-N 1 0 640.785 3.785 1 10 KHCFRO COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc(F)c3C(N)=O)n1)N(CC[NH+](C)C)CC2 ZINC000040866644 562081446 /nfs/dbraw/zinc/08/14/46/562081446.db2.gz CMLNDVFPCGBFGS-UHFFFAOYSA-N 1 0 504.570 3.616 1 10 KHCFRO CN(C)c1ccc(C[N@@H+]2CC[C@@H](N3CC(=O)N4[C@H](Cc5c6ccccc6[nH]c5[C@H]4c4ccc5c(c4)OCO5)C3=O)C2)cc1 ZINC000043195195 562646750 /nfs/dbraw/zinc/64/67/50/562646750.db2.gz AJPXMCFVPYVZCT-CWINVUHXSA-N 1 0 577.685 3.922 1 10 KHCFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@@H](c4ccc(O)c(O)c4)N3)[C@H]2SC1 ZINC000043322642 562647704 /nfs/dbraw/zinc/64/77/04/562647704.db2.gz UAGOGPWJQCPPAI-FFCVWOAGSA-N 1 0 556.644 3.578 1 10 KHCFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@@H](c4ccc(O)c(O)c4)N3)[C@@H]2SC1 ZINC000043322645 562647692 /nfs/dbraw/zinc/64/76/92/562647692.db2.gz UAGOGPWJQCPPAI-YBZFOXLFSA-N 1 0 556.644 3.578 1 10 KHCFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@H](c4ccc(O)c(O)c4)N3)[C@H]2SC1 ZINC000043322649 562647694 /nfs/dbraw/zinc/64/76/94/562647694.db2.gz UAGOGPWJQCPPAI-ATEJDMMGSA-N 1 0 556.644 3.578 1 10 KHCFRO CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=[NH+]C[C@H](c4ccc(O)c(O)c4)N3)[C@@H]2SC1 ZINC000043322654 562647674 /nfs/dbraw/zinc/64/76/74/562647674.db2.gz UAGOGPWJQCPPAI-WKJFVQFFSA-N 1 0 556.644 3.578 1 10 KHCFRO CC[C@@]1(C(=O)NCCN2CC[NH+](C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 ZINC000044386593 562655941 /nfs/dbraw/zinc/65/59/41/562655941.db2.gz QLJRMZCZKANICZ-MGBGTMOVSA-N 1 0 569.706 3.612 1 10 KHCFRO C/C=C1/C[N+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000049650180 717130145 /nfs/dbraw/zinc/13/01/45/717130145.db2.gz FEWCKFKZLJXUMP-GMHDAERMSA-N 1 0 591.681 3.668 1 10 KHCFRO C/C=C1/C[N+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000049650378 717129942 /nfs/dbraw/zinc/12/99/42/717129942.db2.gz WHACFBRHAHLZJN-AXWMRBGZSA-N 1 0 621.707 3.676 1 10 KHCFRO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1 ZINC000053267839 562697014 /nfs/dbraw/zinc/69/70/14/562697014.db2.gz GKKIVFJXCJQEHE-UHFFFAOYSA-N 1 0 525.613 3.981 1 10 KHCFRO CC[NH2+]CCN(CC)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 ZINC000058583322 562700098 /nfs/dbraw/zinc/70/00/98/562700098.db2.gz TYAUZZDMTCDBHN-CTRNRRKFSA-N 1 0 745.987 3.661 1 10 in-vivo KHCFRO C/C=C1/C[N+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000059204079 717131658 /nfs/dbraw/zinc/13/16/58/717131658.db2.gz FEWCKFKZLJXUMP-MQOPSAAESA-N 1 0 591.681 3.668 1 10 KHCFRO C/C=C1/C[N+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000059204196 717131448 /nfs/dbraw/zinc/13/14/48/717131448.db2.gz WHACFBRHAHLZJN-PKJSNLOPSA-N 1 0 621.707 3.676 1 10 KHCFRO COc1ccc(Cn2nc(C(N)=O)c3c2-c2nc(Nc4cc(N5CC[NH2+]CC5)ccc4OC(F)(F)F)ncc2CC3)cc1 ZINC000064513932 562706489 /nfs/dbraw/zinc/70/64/89/562706489.db2.gz TXYKZQNORAPDGI-UHFFFAOYSA-N 1 0 594.598 3.646 1 10 KHCFRO Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC([NH+]5CCCC5)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000064527480 562707001 /nfs/dbraw/zinc/70/70/01/562707001.db2.gz WTGYPEXVSDUQOV-UHFFFAOYSA-N 1 0 556.593 3.781 1 10 KHCFRO Cc1c(C(=O)NCCN2CC[NH+](C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064539159 562707493 /nfs/dbraw/zinc/70/74/93/562707493.db2.gz RSQYVFPUSJMCTF-UHFFFAOYSA-N 1 0 557.720 3.744 1 10 KHCFRO CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000064564401 562708590 /nfs/dbraw/zinc/70/85/90/562708590.db2.gz PIHHGNUFNUKUEX-SANMLTNESA-N 1 0 576.115 3.626 1 10 KHCFRO Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064744439 562709109 /nfs/dbraw/zinc/70/91/09/562709109.db2.gz RSGXPXYCPXXANJ-UHFFFAOYSA-N 1 0 545.709 3.621 1 10 KHCFRO CCOC(=O)[C@@H](C(C)C)N(C)c1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000066098269 562710899 /nfs/dbraw/zinc/71/08/99/562710899.db2.gz NLWGNYWZJHVFHZ-WIJPHRNOSA-N 1 0 594.700 3.606 1 10 KHCFRO CCOC(=O)[C@H](C(C)C)N(C)c1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000066098273 562710919 /nfs/dbraw/zinc/71/09/19/562710919.db2.gz NLWGNYWZJHVFHZ-NBYOPXRUSA-N 1 0 594.700 3.606 1 10 KHCFRO Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CC[NH+](C)CC6)cc5)nc4ncc3Cl)CC2)no1 ZINC000066113021 562712130 /nfs/dbraw/zinc/71/21/30/562712130.db2.gz DRNKFZMXQOCVNA-UHFFFAOYSA-N 1 0 507.042 3.649 1 10 KHCFRO CN1CC[NH+](CCn2cc3c4c2cccc4C2=C[C@@H](C(=O)N4CCCC4)CN(C(=O)Nc4ccccc4)[C@@H]2C3)CC1 ZINC000072176980 562731748 /nfs/dbraw/zinc/73/17/48/562731748.db2.gz VZOONFQHHAHGLM-FYBSXPHGSA-N 1 0 552.723 3.983 1 10 KHCFRO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073277917 562737375 /nfs/dbraw/zinc/73/73/75/562737375.db2.gz DMUYZDCAUJJGNI-QRMBBJNWSA-N 1 0 605.648 3.965 1 10 KHCFRO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073277922 562737346 /nfs/dbraw/zinc/73/73/46/562737346.db2.gz DMUYZDCAUJJGNI-RSBOHDEISA-N 1 0 605.648 3.965 1 10 KHCFRO CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3cccc(O)c3C[NH2+]2)C1=O ZINC000082138075 562739198 /nfs/dbraw/zinc/73/91/98/562739198.db2.gz DYAVMDXKNKDORY-SMRTYZAPSA-N 1 0 676.805 3.928 1 10 KHCFRO CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3cccc(O)c3C[NH2+]2)C1=O ZINC000082138076 562739171 /nfs/dbraw/zinc/73/91/71/562739171.db2.gz DYAVMDXKNKDORY-LZRDVNAISA-N 1 0 676.805 3.928 1 10 KHCFRO CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3cccc(O)c3C[NH2+]2)C1=O ZINC000082138077 562739182 /nfs/dbraw/zinc/73/91/82/562739182.db2.gz DYAVMDXKNKDORY-COEYIDOGSA-N 1 0 676.805 3.928 1 10 KHCFRO CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3cccc(O)c3C[NH2+]2)C1=O ZINC000082138078 562739191 /nfs/dbraw/zinc/73/91/91/562739191.db2.gz DYAVMDXKNKDORY-UUVGOLHOSA-N 1 0 676.805 3.928 1 10 KHCFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO[C@@H]4CCCCO4)n3)c2)CC1 ZINC000082157734 562740942 /nfs/dbraw/zinc/74/09/42/562740942.db2.gz QSICZEGMHLTDAG-RUZDIDTESA-N 1 0 589.619 3.981 1 10 KHCFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO[C@H]4CCCCO4)n3)c2)CC1 ZINC000082157737 562740957 /nfs/dbraw/zinc/74/09/57/562740957.db2.gz QSICZEGMHLTDAG-VWLOTQADSA-N 1 0 589.619 3.981 1 10 KHCFRO CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCCCN2C3=O)CC1 ZINC000084690381 562749608 /nfs/dbraw/zinc/74/96/08/562749608.db2.gz UIBYPQRXDJIVDV-UHFFFAOYSA-N 1 0 580.755 3.889 1 10 KHCFRO C[C@H]1C[C@H]([NH3+])C[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1 ZINC000084707451 562750140 /nfs/dbraw/zinc/75/01/40/562750140.db2.gz ZXEIXTZLRMQXPH-ILWLUZOESA-N 1 0 588.613 3.709 1 10 KHCFRO C[NH2+]C[C@H]1Nc2cc3c(c4c2-c2c(c(OC)cc(O)c21)CC4)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567582 560070383 /nfs/dbraw/zinc/07/03/83/560070383.db2.gz JKTOZKRLSCFTMN-SEXAOGGLSA-N 1 0 520.582 3.785 1 10 biogenic,in-vitro KHCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@@H]1CC[C@H](Cc3ccccc3)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000085592633 291798139 /nfs/dbraw/zinc/79/81/39/291798139.db2.gz LGELGSHBEKBCIO-LRLSWISGSA-N 1 0 596.680 3.808 1 10 biogenic,in-vitro KHCFRO CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592638 565148462 /nfs/dbraw/zinc/14/84/62/565148462.db2.gz JUAUWIFSSYMYHN-NJSOFMTHSA-N 1 0 606.764 3.848 1 10 biogenic,in-vitro KHCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@H](CCCO)[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O ZINC000085592641 565148445 /nfs/dbraw/zinc/14/84/45/565148445.db2.gz OIMKEVYIKWGHPF-LDPKCTDOSA-N 1 0 628.722 3.560 1 10 biogenic,in-vitro KHCFRO CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592677 560065605 /nfs/dbraw/zinc/06/56/05/560065605.db2.gz VRFRFZUDTMENSW-OAIIQPQTSA-N 1 0 547.656 3.886 1 10 biogenic,in-vitro KHCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592710 560065646 /nfs/dbraw/zinc/06/56/46/560065646.db2.gz UBOJMOFJSIKHMY-RRWUAQBCSA-N 1 0 504.583 3.758 1 10 biogenic,in-vitro KHCFRO CNC(=[NH2+])N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)c1ccnc(N)c1 ZINC000085592714 560065623 /nfs/dbraw/zinc/06/56/23/560065623.db2.gz XCLBZYYGRUFZEL-LRKBNGRYSA-N 1 0 545.640 3.638 1 10 biogenic,in-vitro KHCFRO C[NH2+]COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625516 291811283 /nfs/dbraw/zinc/81/12/83/291811283.db2.gz BWEUEFIXCIKBSM-HSZRJFAPSA-N 1 0 511.571 3.529 1 10 biogenic,in-vitro KHCFRO COCC[NH+]1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1 ZINC000095557820 562762230 /nfs/dbraw/zinc/76/22/30/562762230.db2.gz HDSVJYMJPXJMOL-UHFFFAOYSA-N 1 0 595.546 3.774 1 10 KHCFRO Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CC[NH2+][C@@H](C)C6)cc5)nc4ncc3Cl)CC2)no1 ZINC000095561299 562763371 /nfs/dbraw/zinc/76/33/71/562763371.db2.gz PJQQBUXHXONVAU-KRWDZBQOSA-N 1 0 507.042 3.695 1 10 KHCFRO Cc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CC[NH+](C)CC4)cc3)cn2)c(C)cc1C(N)=O ZINC000095561890 562763511 /nfs/dbraw/zinc/76/35/11/562763511.db2.gz DSXAXGROSVHJQA-CPMMVEQLSA-N 1 0 623.802 3.970 1 10 KHCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095567006 562765436 /nfs/dbraw/zinc/76/54/36/562765436.db2.gz QVMJLFZOFFUGMH-VDZJOXJSSA-N 1 0 559.711 3.939 1 10 KHCFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095568474 562766696 /nfs/dbraw/zinc/76/66/96/562766696.db2.gz QVMJLFZOFFUGMH-ZQLNOWDWSA-N 1 0 559.711 3.939 1 10 KHCFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095569175 562767246 /nfs/dbraw/zinc/76/72/46/562767246.db2.gz QVMJLFZOFFUGMH-NPKFRGRUSA-N 1 0 559.711 3.939 1 10 KHCFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095569702 562767622 /nfs/dbraw/zinc/76/76/22/562767622.db2.gz ZBLCOVKAEUNWGN-WDCWYOMISA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570161 562767972 /nfs/dbraw/zinc/76/79/72/562767972.db2.gz ZBLCOVKAEUNWGN-LWPQGVMLSA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095571074 562768731 /nfs/dbraw/zinc/76/87/31/562768731.db2.gz QVMJLFZOFFUGMH-MWXNICTNSA-N 1 0 559.711 3.939 1 10 KHCFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095571520 562769119 /nfs/dbraw/zinc/76/91/19/562769119.db2.gz ZBLCOVKAEUNWGN-PKIAKLFDSA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095599311 562777905 /nfs/dbraw/zinc/77/79/05/562777905.db2.gz QVMJLFZOFFUGMH-WOGZVKCMSA-N 1 0 559.711 3.939 1 10 KHCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095599655 562778226 /nfs/dbraw/zinc/77/82/26/562778226.db2.gz ZBLCOVKAEUNWGN-IKBQMQIHSA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095600505 562778974 /nfs/dbraw/zinc/77/89/74/562778974.db2.gz ZBLCOVKAEUNWGN-CEFNRUSXSA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095600684 562779151 /nfs/dbraw/zinc/77/91/51/562779151.db2.gz ZBLCOVKAEUNWGN-INEJIFKHSA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095600707 562779186 /nfs/dbraw/zinc/77/91/86/562779186.db2.gz ZBLCOVKAEUNWGN-UDKTZTBJSA-N 1 0 573.738 3.868 1 10 KHCFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095604279 562780916 /nfs/dbraw/zinc/78/09/16/562780916.db2.gz QVMJLFZOFFUGMH-DGIFUFQNSA-N 1 0 559.711 3.939 1 10 KHCFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095604572 562781096 /nfs/dbraw/zinc/78/10/96/562781096.db2.gz QVMJLFZOFFUGMH-PWWNZBMUSA-N 1 0 559.711 3.939 1 10 KHCFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@H](c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)C1 ZINC000113089117 562826144 /nfs/dbraw/zinc/82/61/44/562826144.db2.gz CFOXZMPCZBFMBO-LJAQVGFWSA-N 1 0 583.668 3.591 1 10 KHCFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@@H](c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)C1 ZINC000113089120 562826132 /nfs/dbraw/zinc/82/61/32/562826132.db2.gz CFOXZMPCZBFMBO-GDLZYMKVSA-N 1 0 583.668 3.591 1 10 KHCFRO O=C(C[N@H+]1CC[C@@H](C(=O)Nc2ccc(O)c(Cl)c2)C1)N1CCN(c2ccc(-c3nccs3)cc2)CC1 ZINC000138473914 562831955 /nfs/dbraw/zinc/83/19/55/562831955.db2.gz LSEAABLVTDAIJS-LJQANCHMSA-N 1 0 526.062 3.778 1 10 KHCFRO N#[N+]C=C1CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1 ZINC000142524324 562834217 /nfs/dbraw/zinc/83/42/17/562834217.db2.gz YLHXEHCZNLIDMI-ATIYNZHBSA-N 1 0 530.631 3.578 1 10 KHCFRO COc1ccc(C[N@@H+]2C[C@@H]3C[C@@H](c4ccc(N(C)C)c5ccccc54)N4C(=O)N(CCN5CCOCC5)C(=O)[C@]34C2)cc1NC(C)=O ZINC000142655836 562834247 /nfs/dbraw/zinc/83/42/47/562834247.db2.gz PTDRBZFOIGWLQB-GLKJKGQSSA-N 1 0 640.785 3.785 1 10 KHCFRO Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1Nc1ncnc2cnc(N3CCC[N@H+](C)CC3)nc21 ZINC000148200868 562840530 /nfs/dbraw/zinc/84/05/30/562840530.db2.gz MZAGCAGCDLYECR-UHFFFAOYSA-N 1 0 511.634 3.932 1 10 KHCFRO COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)[C@@]23CCC[C@@H]2C[C@@H]([NH2+][C@H]2CCOC[C@H]2OC)C3)cc1C(F)(F)F ZINC000150207981 562842957 /nfs/dbraw/zinc/84/29/57/562842957.db2.gz FQITWPCSDJQWLQ-VFZIOIJGSA-N 1 0 537.623 3.846 1 10 KHCFRO CCOC(=O)[C@@H](C(C)C)N(C)c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000169345037 562861482 /nfs/dbraw/zinc/86/14/82/562861482.db2.gz NLWGNYWZJHVFHZ-LVPRMVSMSA-N 1 0 594.700 3.606 1 10 KHCFRO CCOC(=O)[C@H](C(C)C)N(C)c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000169345039 562861490 /nfs/dbraw/zinc/86/14/90/562861490.db2.gz NLWGNYWZJHVFHZ-PBZMZIQDSA-N 1 0 594.700 3.606 1 10 KHCFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)c1c(n(CCCN3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000169346592 562861809 /nfs/dbraw/zinc/86/18/09/562861809.db2.gz QAKYHAKXEMRNAJ-UHFFFAOYSA-N 1 0 589.689 3.927 1 10 KHCFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)c1c(n(CCCN3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000169346593 562861833 /nfs/dbraw/zinc/86/18/33/562861833.db2.gz LEMAYIHMAVJSAG-UHFFFAOYSA-N 1 0 575.662 3.537 1 10 KHCFRO C/C=C1/C[N@@+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000253652111 717167130 /nfs/dbraw/zinc/16/71/30/717167130.db2.gz WHACFBRHAHLZJN-XPVCVEHWSA-N 1 0 621.707 3.676 1 10 KHCFRO C/C=C1/C[N@+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC ZINC000253652126 717167063 /nfs/dbraw/zinc/16/70/63/717167063.db2.gz WHACFBRHAHLZJN-YGWOXRORSA-N 1 0 621.707 3.676 1 10 KHCFRO C/C=C1/C[N@+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000255209032 717171005 /nfs/dbraw/zinc/17/10/05/717171005.db2.gz FEWCKFKZLJXUMP-SDGCHZLVSA-N 1 0 591.681 3.668 1 10 KHCFRO C/C=C1/C[N@@+]2(C)[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1ccc(OC)c(OC)c1)C(=O)OC ZINC000299810775 717180506 /nfs/dbraw/zinc/18/05/06/717180506.db2.gz FEWCKFKZLJXUMP-BAKQVLJUSA-N 1 0 591.681 3.668 1 10 KHCFRO COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1 ZINC000299866347 562894633 /nfs/dbraw/zinc/89/46/33/562894633.db2.gz VSLMNSGRYNMYPO-IZEXYCQBSA-N 1 0 590.721 3.807 1 10 KHCFRO CCN1c2cc(OCc3no[n+]([O-])c3C(N)=O)ccc2S/C1=C\C=C\c1sc2ccccc2[n+]1CC ZINC000473088524 562897320 /nfs/dbraw/zinc/89/73/20/562897320.db2.gz IPFMZYXYYDDRPQ-UHFFFAOYSA-O 1 0 522.632 3.995 1 10 KHCFRO Cn1c(SCCC[N@H+]2C[C@H]3[C@@H](CCN3c3ccc(OC(F)(F)F)cc3)C2)nnc1-c1cnccn1 ZINC000653723265 562908836 /nfs/dbraw/zinc/90/88/36/562908836.db2.gz KNAFTDDIPPEGMH-JXFKEZNVSA-N 1 0 505.570 3.864 1 10 KHCFRO Cn1c(SCCC[N@@H+]2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@@H]3C2)nnc1-c1cnccn1 ZINC000653723266 562908857 /nfs/dbraw/zinc/90/88/57/562908857.db2.gz KNAFTDDIPPEGMH-OXJNMPFZSA-N 1 0 505.570 3.864 1 10 KHCFRO Cn1c(SCCC[N@@H+]2C[C@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@@H]3C2)nnc1-c1cnccn1 ZINC000653723267 562908913 /nfs/dbraw/zinc/90/89/13/562908913.db2.gz KNAFTDDIPPEGMH-OXQOHEQNSA-N 1 0 505.570 3.864 1 10 KHCFRO Cn1c(SCCC[N@@H+]2C[C@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@H]3C2)nnc1-c1cnccn1 ZINC000653723268 562908891 /nfs/dbraw/zinc/90/88/91/562908891.db2.gz KNAFTDDIPPEGMH-UZLBHIALSA-N 1 0 505.570 3.864 1 10 KHCFRO CCOC(=O)c1cc2cc(OC)c(=O)c(CN3C=[NH+]CC3)c-2[nH]c1C[S@](=O)c1ccc(F)c(F)c1 ZINC000653790893 562912663 /nfs/dbraw/zinc/91/26/63/562912663.db2.gz DCDGVCKXUJETLD-DHUJRADRSA-N 1 0 503.527 3.556 1 10 KHCFRO CCOC(=O)c1cc2cc(OC)c(=O)c(CN3C=[NH+]CC3)c-2[nH]c1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000653790894 562912658 /nfs/dbraw/zinc/91/26/58/562912658.db2.gz DCDGVCKXUJETLD-PGUFJCEWSA-N 1 0 503.527 3.556 1 10 KHCFRO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN3CC[NH+](C)CC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653838494 562914803 /nfs/dbraw/zinc/91/48/03/562914803.db2.gz DBUCYFUNXULHIC-UHFFFAOYSA-N 1 0 525.605 3.846 1 10 KHCFRO CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919306 562917988 /nfs/dbraw/zinc/91/79/88/562917988.db2.gz WZBOEWVFRYOMMM-JOWQQVNMSA-N 1 0 536.076 3.774 1 10 KHCFRO CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919307 562917995 /nfs/dbraw/zinc/91/79/95/562917995.db2.gz WZBOEWVFRYOMMM-YYYGAUAXSA-N 1 0 536.076 3.774 1 10 KHCFRO NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000017576966 561756379 /nfs/dbraw/zinc/75/63/79/561756379.db2.gz JLHPXANOGILXHV-OAQYLSRUSA-N 1 0 544.450 3.768 3 10 KHCFRO NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000017576970 561756345 /nfs/dbraw/zinc/75/63/45/561756345.db2.gz JLHPXANOGILXHV-NRFANRHFSA-N 1 0 544.450 3.768 3 10 KHCFRO NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146283 562065196 /nfs/dbraw/zinc/06/51/96/562065196.db2.gz GZHXQZZJASCXCC-QFIPXVFZSA-N 1 0 558.477 3.697 3 10 KHCFRO NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146284 562065194 /nfs/dbraw/zinc/06/51/94/562065194.db2.gz GZHXQZZJASCXCC-JOCHJYFZSA-N 1 0 558.477 3.697 3 10 KHCFRO COc1cc(OC)nc([C@@H](NC(=O)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c2ccc(F)cc2)n1 ZINC000061906444 562703097 /nfs/dbraw/zinc/70/30/97/562703097.db2.gz OZQRUMCMNMGVAF-SANMLTNESA-N 1 0 507.610 3.817 3 10 KHCFRO COc1cc(OC)nc([C@H](NC(=O)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c2ccc(F)cc2)n1 ZINC000061906445 562703062 /nfs/dbraw/zinc/70/30/62/562703062.db2.gz OZQRUMCMNMGVAF-AREMUKBSSA-N 1 0 507.610 3.817 3 10 KHCFRO