smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2c(=O)n1NC(=O)CNc1ccc(Cl)cc1 ZINC000001651073 561678511 /nfs/dbraw/zinc/67/85/11/561678511.db2.gz YXAIXYSXEQHINM-UHFFFAOYSA-N -1 1 532.409 3.995 1 0 KHAFMM O=c1nc2[nH]c3ccc(OCCCCS(=O)(=O)C4CCN(Cc5ccc(F)cc5)CC4)cc3cc-2[n-]1 ZINC000003783604 561682327 /nfs/dbraw/zinc/68/23/27/561682327.db2.gz RNACRTSDBBQYMX-UHFFFAOYSA-N -1 1 512.607 3.782 1 0 KHAFMM CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)O1 ZINC000003820858 561683350 /nfs/dbraw/zinc/68/33/50/561683350.db2.gz IVPPTWCRAFCOFJ-RTBURBONSA-N -1 1 505.467 3.519 1 0 KHAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)P(=O)([O-])[O-] ZINC000003930585 561687397 /nfs/dbraw/zinc/68/73/97/561687397.db2.gz IZWHGGHHNBIAIH-GSDHBNRESA-N -1 1 687.528 3.570 1 0 KHAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)[P@](=O)([O-])O ZINC000003930585 561687395 /nfs/dbraw/zinc/68/73/95/561687395.db2.gz IZWHGGHHNBIAIH-GSDHBNRESA-N -1 1 687.528 3.570 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3cccc(Br)c3)CCCNC2)C(=O)[O-])cc1 ZINC000003977001 561692017 /nfs/dbraw/zinc/69/20/17/561692017.db2.gz CYRASILRFNUMJX-IADCTJSHSA-N -1 1 631.545 3.841 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccc(N4CCCC4)cc3)CCCNC2)C(=O)[O-])cc1 ZINC000003977002 561692049 /nfs/dbraw/zinc/69/20/49/561692049.db2.gz APJVOWJJCXAZNW-CMVGPNDKSA-N -1 1 621.756 3.679 1 0 KHAFMM CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)O1 ZINC000013471950 561714083 /nfs/dbraw/zinc/71/40/83/561714083.db2.gz IVPPTWCRAFCOFJ-MOPGFXCFSA-N -1 1 505.467 3.519 1 0 KHAFMM CC1(C)OC[C@H]([C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)O1 ZINC000013471952 561714100 /nfs/dbraw/zinc/71/41/00/561714100.db2.gz IVPPTWCRAFCOFJ-RBUKOAKNSA-N -1 1 505.467 3.519 1 0 KHAFMM C[C@@H]1OC(C)(C)O[C@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000013471953 561714092 /nfs/dbraw/zinc/71/40/92/561714092.db2.gz FATWEDBJJYSZOL-VHKYSDTDSA-N -1 1 519.494 3.907 1 0 KHAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000013725872 561724999 /nfs/dbraw/zinc/72/49/99/561724999.db2.gz IABORSLPWCIDSR-UHFFFAOYSA-N -1 1 513.520 3.927 1 0 KHAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 ZINC000013725885 561724987 /nfs/dbraw/zinc/72/49/87/561724987.db2.gz FWGPLDBDKRMGLL-UHFFFAOYSA-N -1 1 527.547 3.969 1 0 KHAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[C@H](CC(=O)[O-])c2cc3c(cc2C)OCO3)c1Cl ZINC000013801670 561730725 /nfs/dbraw/zinc/73/07/25/561730725.db2.gz MFIZRAHAVCBGLA-GFCCVEGCSA-N -1 1 512.949 3.977 1 0 KHAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[C@@H](CC(=O)[O-])c2cc3c(cc2C)OCO3)c1Cl ZINC000013801673 561730693 /nfs/dbraw/zinc/73/06/93/561730693.db2.gz MFIZRAHAVCBGLA-LBPRGKRZSA-N -1 1 512.949 3.977 1 0 KHAFMM O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4[C@@H]5CC[C@H]4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[n-]1 ZINC000014140251 581098088 /nfs/dbraw/zinc/09/80/88/581098088.db2.gz JHJHCOACTCIKNP-NECONGCYSA-N -1 1 595.461 3.590 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccc(N4CCCC4)cc3)CCCNC2)C(=O)[O-])cc1 ZINC000014164537 561737158 /nfs/dbraw/zinc/73/71/58/561737158.db2.gz APJVOWJJCXAZNW-VCTRWQRLSA-N -1 1 621.756 3.679 1 0 KHAFMM COCCOCCC(CCOCCOC)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943333 561741442 /nfs/dbraw/zinc/74/14/42/561741442.db2.gz KHHLYBOHRSWBOZ-NDEPHWFRSA-N -1 1 619.737 3.611 1 0 KHAFMM COCCOCCC(CCOCCOC)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943334 561741450 /nfs/dbraw/zinc/74/14/50/561741450.db2.gz KHHLYBOHRSWBOZ-MUUNZHRXSA-N -1 1 619.737 3.611 1 0 KHAFMM CC[C@@H](CCOCCOC)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943339 561741421 /nfs/dbraw/zinc/74/14/21/561741421.db2.gz SMABGRXWDGFPEH-BVZFJXPGSA-N -1 1 545.658 3.968 1 0 KHAFMM CC[C@H](CCOCCOC)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943340 561741473 /nfs/dbraw/zinc/74/14/73/561741473.db2.gz SMABGRXWDGFPEH-CJAUYULYSA-N -1 1 545.658 3.968 1 0 KHAFMM CC[C@@H](CCOCCOC)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943341 561741515 /nfs/dbraw/zinc/74/15/15/561741515.db2.gz SMABGRXWDGFPEH-AVRWGWEMSA-N -1 1 545.658 3.968 1 0 KHAFMM CC[C@H](CCOCCOC)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943342 561741508 /nfs/dbraw/zinc/74/15/08/561741508.db2.gz SMABGRXWDGFPEH-IQGLISFBSA-N -1 1 545.658 3.968 1 0 KHAFMM C[N@H+]1CCC[C@@H]1CCNC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964695 561749446 /nfs/dbraw/zinc/74/94/46/561749446.db2.gz CHWSPBPQRLZHPM-GOSISDBHSA-N -1 1 500.621 3.670 1 0 KHAFMM C[N@H+]1CCC[C@H]1CCNC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964700 561749520 /nfs/dbraw/zinc/74/95/20/561749520.db2.gz CHWSPBPQRLZHPM-SFHVURJKSA-N -1 1 500.621 3.670 1 0 KHAFMM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)NCCc1c[nH]cn1 ZINC000026173981 561770564 /nfs/dbraw/zinc/77/05/64/561770564.db2.gz NTTUZHFAEABGCF-UHFFFAOYSA-N -1 1 610.904 3.679 1 0 KHAFMM CC(C)C[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000026386472 561784579 /nfs/dbraw/zinc/78/45/79/561784579.db2.gz OTCGCTBMZPFCLT-QWIXEWJCSA-N -1 1 672.625 3.880 1 0 KHAFMM CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000026386476 561784562 /nfs/dbraw/zinc/78/45/62/561784562.db2.gz OTCGCTBMZPFCLT-XITLMBMTSA-N -1 1 672.625 3.880 1 0 KHAFMM CC(C)C[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000026386481 561784509 /nfs/dbraw/zinc/78/45/09/561784509.db2.gz OTCGCTBMZPFCLT-BPHHYWDRSA-N -1 1 672.625 3.880 1 0 KHAFMM CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000026386486 561784602 /nfs/dbraw/zinc/78/46/02/561784602.db2.gz OTCGCTBMZPFCLT-LRMUXRFUSA-N -1 1 672.625 3.880 1 0 KHAFMM COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026391770 561785923 /nfs/dbraw/zinc/78/59/23/561785923.db2.gz QHEVFWPDRLPVRA-QFIPXVFZSA-N -1 1 518.676 3.790 1 0 KHAFMM COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000026391774 561785944 /nfs/dbraw/zinc/78/59/44/561785944.db2.gz QHEVFWPDRLPVRA-JOCHJYFZSA-N -1 1 518.676 3.790 1 0 KHAFMM C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000026394066 561786379 /nfs/dbraw/zinc/78/63/79/561786379.db2.gz FATWEDBJJYSZOL-KPOBHBOGSA-N -1 1 519.494 3.907 1 0 KHAFMM CCOC(=O)C1=C(COCc2cc(=O)[n-]c(CO)n2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026467304 561790022 /nfs/dbraw/zinc/79/00/22/561790022.db2.gz SDLGUMNKMDTMAA-WBCOUHNMSA-N -1 1 538.384 3.577 1 0 KHAFMM CCOC(=O)C1=C(COCc2cc(=O)[n-]c(CO)n2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026467309 561790046 /nfs/dbraw/zinc/79/00/46/561790046.db2.gz SDLGUMNKMDTMAA-LWGCSBEDSA-N -1 1 538.384 3.577 1 0 KHAFMM O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nn[nH]n2)CCCC1 ZINC000026497117 561794515 /nfs/dbraw/zinc/79/45/15/561794515.db2.gz MLTQXKGCIHVSQE-SFHVURJKSA-N -1 1 531.400 3.674 1 0 KHAFMM COC(=O)CCCCCCCOc1ccc(/C=c2\[n-]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026575912 561799506 /nfs/dbraw/zinc/79/95/06/561799506.db2.gz ORNCXDAKPHTFIR-AQPNWFMJSA-N -1 1 587.698 3.927 1 0 KHAFMM O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000026645018 561807434 /nfs/dbraw/zinc/80/74/34/561807434.db2.gz IUOKTQDAIMWTMR-UHFFFAOYSA-N -1 1 513.520 3.927 1 0 KHAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)P(=O)([O-])[O-] ZINC000026673396 561813127 /nfs/dbraw/zinc/81/31/27/561813127.db2.gz IZWHGGHHNBIAIH-KKUQBAQOSA-N -1 1 687.528 3.570 1 0 KHAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)[P@](=O)([O-])O ZINC000026673396 561813126 /nfs/dbraw/zinc/81/31/26/561813126.db2.gz IZWHGGHHNBIAIH-KKUQBAQOSA-N -1 1 687.528 3.570 1 0 KHAFMM N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-] ZINC000026850801 561827316 /nfs/dbraw/zinc/82/73/16/561827316.db2.gz MAPCTXNADQVUED-PXNSSMCTSA-N -1 1 548.235 3.856 1 0 KHAFMM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4O)c3O)[C@H]2SC1 ZINC000027092223 561837446 /nfs/dbraw/zinc/83/74/46/561837446.db2.gz OGLFJZJSTGDKBY-AYWVHJORSA-N -1 1 639.082 3.554 1 0 KHAFMM O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)n4ccc5ccccc54)c3)c(Cl)c2)c(=O)[n-]1 ZINC000027214608 561847986 /nfs/dbraw/zinc/84/79/86/561847986.db2.gz HYRSLPMNIPZXSK-UHFFFAOYSA-N -1 1 545.360 3.917 1 0 KHAFMM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCC(=O)[O-])CCc1cnc[nH]1)C2 ZINC000027314279 561851412 /nfs/dbraw/zinc/85/14/12/561851412.db2.gz FXKGSLOULRBCHE-YFCBNTRVSA-N -1 1 611.809 3.943 1 0 KHAFMM CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027320528 561852566 /nfs/dbraw/zinc/85/25/66/561852566.db2.gz BDQOQGKYETXIEJ-UHFFFAOYSA-N -1 1 729.856 3.553 1 0 KHAFMM CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027327275 561853965 /nfs/dbraw/zinc/85/39/65/561853965.db2.gz YXPCBDNXESQMHY-UHFFFAOYSA-N -1 1 729.856 3.553 1 0 KHAFMM CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027328000 561854075 /nfs/dbraw/zinc/85/40/75/561854075.db2.gz VHZAFOOTTXOLQX-UHFFFAOYSA-N -1 1 729.856 3.553 1 0 KHAFMM CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027329065 561854426 /nfs/dbraw/zinc/85/44/26/561854426.db2.gz VRUWDNOTVKYDOV-UHFFFAOYSA-N -1 1 729.856 3.553 1 0 KHAFMM CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027331873 561855164 /nfs/dbraw/zinc/85/51/64/561855164.db2.gz QEXCEZFLJXBNHC-UHFFFAOYSA-N -1 1 729.856 3.553 1 0 KHAFMM CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027332274 561855285 /nfs/dbraw/zinc/85/52/85/561855285.db2.gz XDGCRQXRXTZQPJ-UHFFFAOYSA-N -1 1 729.856 3.553 1 0 KHAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[n-]n1)c1ccccc1 ZINC000027526516 561866275 /nfs/dbraw/zinc/86/62/75/561866275.db2.gz DHCPCOHAOIIJNV-WHIQUKMESA-N -1 1 681.798 3.926 1 0 KHAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nnn[n-]1)c1ccccc1 ZINC000027526516 561866273 /nfs/dbraw/zinc/86/62/73/561866273.db2.gz DHCPCOHAOIIJNV-WHIQUKMESA-N -1 1 681.798 3.926 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000027546899 561866929 /nfs/dbraw/zinc/86/69/29/561866929.db2.gz LYQOAUFOVOFANT-UHFFFAOYSA-N -1 1 692.718 3.865 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)cc3o2)ccc1OC ZINC000027546905 561866906 /nfs/dbraw/zinc/86/69/06/561866906.db2.gz VCHNQEGBRAXGNB-UHFFFAOYSA-N -1 1 662.692 3.857 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5cccc(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000027549989 561867732 /nfs/dbraw/zinc/86/77/32/561867732.db2.gz AXVNFMYRXOPMFG-UHFFFAOYSA-N -1 1 662.692 3.857 1 0 KHAFMM COc1ccc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)cc1O ZINC000027551007 561868065 /nfs/dbraw/zinc/86/80/65/561868065.db2.gz ZQZHCKYQLBFOPW-UHFFFAOYSA-N -1 1 606.628 3.629 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)cc3o2)ccc1OC ZINC000027551595 561868014 /nfs/dbraw/zinc/86/80/14/561868014.db2.gz MFJRRERGXCKOKU-UHFFFAOYSA-N -1 1 692.718 3.865 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)c3)oc2c1 ZINC000027552124 561868161 /nfs/dbraw/zinc/86/81/61/561868161.db2.gz XVDJNORKRPLTCW-UHFFFAOYSA-N -1 1 692.718 3.865 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)c3)oc2c1 ZINC000027552928 561868493 /nfs/dbraw/zinc/86/84/93/561868493.db2.gz FMVCZBNAKXYAKF-UHFFFAOYSA-N -1 1 692.718 3.865 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)c3)oc2c1 ZINC000027554794 561869243 /nfs/dbraw/zinc/86/92/43/561869243.db2.gz CTHCLWLNRABNBH-UHFFFAOYSA-N -1 1 662.692 3.857 1 0 KHAFMM O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@]1(S(=O)(=O)c2ccccc2)CCCNC1 ZINC000027989502 561892767 /nfs/dbraw/zinc/89/27/67/561892767.db2.gz YECQPPDRORMNRX-NEKDWFFYSA-N -1 1 604.512 3.954 1 0 KHAFMM O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@]1(S(=O)(=O)c2ccccc2)CCCNC1 ZINC000027989507 561892786 /nfs/dbraw/zinc/89/27/86/561892786.db2.gz YECQPPDRORMNRX-FIPFOOKPSA-N -1 1 604.512 3.954 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3cccc(Br)c3)CCCNC2)C(=O)[O-])cc1 ZINC000027994805 561893597 /nfs/dbraw/zinc/89/35/97/561893597.db2.gz CYRASILRFNUMJX-MUAVYFROSA-N -1 1 631.545 3.841 1 0 KHAFMM Cc1cc(OCc2ccc(C(=O)[O-])cc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 ZINC000027996857 561893875 /nfs/dbraw/zinc/89/38/75/561893875.db2.gz GNBFANJNSYSQLQ-DFHRPNOPSA-N -1 1 531.653 3.704 1 0 KHAFMM Cc1cc(OCc2ccc(C(=O)[O-])cc2)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 ZINC000027996862 561893933 /nfs/dbraw/zinc/89/39/33/561893933.db2.gz GNBFANJNSYSQLQ-SKCUWOTOSA-N -1 1 531.653 3.704 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccc(Br)cc3)CCCNC2)C(=O)[O-])cc1 ZINC000027998376 561894157 /nfs/dbraw/zinc/89/41/57/561894157.db2.gz HGEHCBNZQHVLJS-MUAVYFROSA-N -1 1 631.545 3.841 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccc(Br)cc3)CCCNC2)C(=O)[O-])cc1 ZINC000027998382 561894139 /nfs/dbraw/zinc/89/41/39/561894139.db2.gz HGEHCBNZQHVLJS-IADCTJSHSA-N -1 1 631.545 3.841 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3N3CCCC3)CCCNC2)C(=O)[O-])cc1 ZINC000028003563 561895096 /nfs/dbraw/zinc/89/50/96/561895096.db2.gz FAQBNGGMUXLXSQ-OGVWKLGRSA-N -1 1 621.756 3.679 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3N3CCCC3)CCCNC2)C(=O)[O-])cc1 ZINC000028003568 561895018 /nfs/dbraw/zinc/89/50/18/561895018.db2.gz FAQBNGGMUXLXSQ-JQJBXXCASA-N -1 1 621.756 3.679 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3Br)CCCNC2)C(=O)[O-])cc1 ZINC000028005519 561895364 /nfs/dbraw/zinc/89/53/64/561895364.db2.gz HXCSQLRXMBOJCE-PZGXJGMVSA-N -1 1 631.545 3.841 1 0 KHAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3Br)CCCNC2)C(=O)[O-])cc1 ZINC000028005523 561895327 /nfs/dbraw/zinc/89/53/27/561895327.db2.gz HXCSQLRXMBOJCE-ZTOMLWHTSA-N -1 1 631.545 3.841 1 0 KHAFMM CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028022237 561898686 /nfs/dbraw/zinc/89/86/86/561898686.db2.gz YIAJMLCAZWXFKO-SVBPBHIXSA-N -1 1 568.630 3.523 1 0 KHAFMM CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028022242 561898716 /nfs/dbraw/zinc/89/87/16/561898716.db2.gz YIAJMLCAZWXFKO-RRPNLBNLSA-N -1 1 568.630 3.523 1 0 KHAFMM CCCCN(CC)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028088843 561899553 /nfs/dbraw/zinc/89/95/53/561899553.db2.gz USJQESMLPFCUIE-IZZNHLLZSA-N -1 1 562.667 3.856 1 0 KHAFMM CCCCN(CC)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028088851 561899505 /nfs/dbraw/zinc/89/95/05/561899505.db2.gz USJQESMLPFCUIE-UIOOFZCWSA-N -1 1 562.667 3.856 1 0 KHAFMM CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(C(C)(C)Cc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F ZINC000028251563 561911061 /nfs/dbraw/zinc/91/10/61/561911061.db2.gz SHPRUMMCIIQYBZ-XMMPIXPASA-N -1 1 596.606 3.769 1 0 KHAFMM CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(C(C)(C)Cc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F ZINC000028251570 561911036 /nfs/dbraw/zinc/91/10/36/561911036.db2.gz SHPRUMMCIIQYBZ-DEOSSOPVSA-N -1 1 596.606 3.769 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3o2)ccc1OC ZINC000028703024 561947560 /nfs/dbraw/zinc/94/75/60/561947560.db2.gz QRLKAYFRZABNIG-UHFFFAOYSA-N -1 1 632.666 3.848 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(OC)cc5OC)CC4)cc3o2)ccc1OC ZINC000028703028 561947580 /nfs/dbraw/zinc/94/75/80/561947580.db2.gz RSTLGRPGRRPTRW-UHFFFAOYSA-N -1 1 662.692 3.857 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5c(OC)cc(OC)cc5OC)CC4)cc3o2)ccc1OC ZINC000028703030 561947552 /nfs/dbraw/zinc/94/75/52/561947552.db2.gz ZLFKEEOPQGMFGO-UHFFFAOYSA-N -1 1 692.718 3.865 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(O)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000028703032 561947599 /nfs/dbraw/zinc/94/75/99/561947599.db2.gz FHZIPCJLSUODOC-UHFFFAOYSA-N -1 1 678.691 3.562 1 0 KHAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3o2)ccc1OC ZINC000028703038 561947536 /nfs/dbraw/zinc/94/75/36/561947536.db2.gz YOAGXPYCSXOROP-UHFFFAOYSA-N -1 1 612.632 3.574 1 0 KHAFMM COc1ccc(CN2CCN(C(=O)COc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c3)CC2)c(OC)c1OC ZINC000028703053 561947573 /nfs/dbraw/zinc/94/75/73/561947573.db2.gz LEWCWFMYPUYGCP-UHFFFAOYSA-N -1 1 560.603 3.915 1 0 KHAFMM COc1ccc(CN2CCN(C(=O)COc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)CC2)c(OC)c1OC ZINC000028703053 561947572 /nfs/dbraw/zinc/94/75/72/561947572.db2.gz LEWCWFMYPUYGCP-UHFFFAOYSA-N -1 1 560.603 3.915 1 0 KHAFMM CC(=O)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(N)=[NH2+])ccc3[O-])C(=O)CCC(=O)[O-])cc2C(F)(F)F)CC1 ZINC000028758076 561957245 /nfs/dbraw/zinc/95/72/45/561957245.db2.gz CKMZSMXCKBCJMY-NSCUHMNNSA-N -1 1 576.572 3.996 1 0 KHAFMM NC(=[NH2+])c1ccc([O-])c(/C=C/CN(C(=O)CCC(=O)[O-])c2ccc(OC3CC[NH+](CC(=O)[O-])CC3)c(C(F)(F)F)c2)c1 ZINC000028760071 561957716 /nfs/dbraw/zinc/95/77/16/561957716.db2.gz DROPCIKBXHBPQC-OWOJBTEDSA-N -1 1 592.571 3.534 1 0 KHAFMM Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892613 561978461 /nfs/dbraw/zinc/97/84/61/561978461.db2.gz RKUJFFMHPNCFGS-UHFFFAOYSA-N -1 1 615.687 3.852 1 0 KHAFMM O=C(Cn1cc(Nc2nncc3cc(OCCC[N@@H+]4CCC[C@@H]4COP(=O)([O-])[O-])ccc32)cn1)Nc1cccc(F)c1F ZINC000029041230 561991091 /nfs/dbraw/zinc/99/10/91/561991091.db2.gz MSOXUNRESBTCBO-HXUWFJFHSA-N -1 1 617.550 3.829 1 0 KHAFMM COc1cn2c(c(C=c3c4c([O-])c5ccnc(CC(C)C)c5n4cc(OC)c3=O)c1=O)C(=O)c1ccnc(CC(C)C)c1-2 ZINC000029042049 561991314 /nfs/dbraw/zinc/99/13/14/561991314.db2.gz KHAWILXQMFECKH-UHFFFAOYSA-N -1 1 580.641 3.872 1 0 KHAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)NCC(C)(C)C)NN2)c1 ZINC000029044018 561992195 /nfs/dbraw/zinc/99/21/95/561992195.db2.gz ISKHNBISUTXIPJ-UHFFFAOYSA-N -1 1 572.732 3.758 1 0 KHAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)NCc3ccccc3)NN2)c1 ZINC000029044173 561992181 /nfs/dbraw/zinc/99/21/81/561992181.db2.gz HRUGIGPPDGQEQZ-UHFFFAOYSA-N -1 1 592.722 3.912 1 0 KHAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)NC(C)(C)C)NN2)c1 ZINC000029044184 561992225 /nfs/dbraw/zinc/99/22/25/561992225.db2.gz MGILPOLSXMDLTQ-UHFFFAOYSA-N -1 1 558.705 3.510 1 0 KHAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc([C@@H]4CCCS4(=O)=O)ccc3N2)c1=O ZINC000029046329 561992871 /nfs/dbraw/zinc/99/28/71/561992871.db2.gz DYCUGDBSTQAMOO-SFHVURJKSA-N -1 1 562.695 3.534 1 0 KHAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc([C@H]4CCCS4(=O)=O)ccc3N2)c1=O ZINC000029046332 561992849 /nfs/dbraw/zinc/99/28/49/561992849.db2.gz DYCUGDBSTQAMOO-GOSISDBHSA-N -1 1 562.695 3.534 1 0 KHAFMM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC3CCCCC3)c1=O)N2 ZINC000029046576 561993088 /nfs/dbraw/zinc/99/30/88/561993088.db2.gz LSIRVFDLEUFENT-UHFFFAOYSA-N -1 1 577.710 3.580 1 0 KHAFMM Cn1c2cc(S(=O)(=O)NCCN3CCCC3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000029127502 561999988 /nfs/dbraw/zinc/99/99/88/561999988.db2.gz JTKRSNOIQXOETB-UHFFFAOYSA-N -1 1 553.040 3.615 1 0 KHAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(-c4cnoc4)ccc3N2)c1=O ZINC000029128828 562001277 /nfs/dbraw/zinc/00/12/77/562001277.db2.gz SHMRPYVTTPPDCI-UHFFFAOYSA-N -1 1 511.585 3.940 1 0 KHAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(NC(=O)C4CC4)ccc3N2)c1=O ZINC000029128968 562001457 /nfs/dbraw/zinc/00/14/57/562001457.db2.gz ZNUGNSBMHVCALB-UHFFFAOYSA-N -1 1 527.628 3.633 1 0 KHAFMM CCOC(=O)[C@@H](C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029129090 562001583 /nfs/dbraw/zinc/00/15/83/562001583.db2.gz MMGONUHDKHYILM-OAHLLOKOSA-N -1 1 560.654 3.615 1 0 KHAFMM CCOC(=O)[C@H](C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029129091 562001646 /nfs/dbraw/zinc/00/16/46/562001646.db2.gz MMGONUHDKHYILM-HNNXBMFYSA-N -1 1 560.654 3.615 1 0 KHAFMM CN(C)Cc1nccn1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)c3ncc(-c4ccc(Cl)s4)s3)C2=O)c(F)c1 ZINC000029130553 562002734 /nfs/dbraw/zinc/00/27/34/562002734.db2.gz KFSCNUGXNIOMGI-MRXNPFEDSA-N -1 1 581.120 3.995 1 0 KHAFMM CN(C)Cc1nccn1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)c3ncc(-c4ccc(Cl)s4)s3)C2=O)c(F)c1 ZINC000029130555 562002709 /nfs/dbraw/zinc/00/27/09/562002709.db2.gz KFSCNUGXNIOMGI-INIZCTEOSA-N -1 1 581.120 3.995 1 0 KHAFMM COCOc1cc(OC)c(OC)cc1-c1c(C(=O)OC)[n-]c(C(=O)OC)c1-c1ccc(OC)c(OC)c1 ZINC000029478143 562026733 /nfs/dbraw/zinc/02/67/33/562026733.db2.gz DJNVKMHANKUMOC-UHFFFAOYSA-N -1 1 515.515 3.939 1 0 KHAFMM Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)Nc3nn[n-]n3)c1)C[C@@H]2c1ccccc1 ZINC000029563057 562033715 /nfs/dbraw/zinc/03/37/15/562033715.db2.gz NLKGFOOGBGCDAL-JWQCQUIFSA-N -1 1 609.691 3.734 1 0 KHAFMM Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)Nc3nnn[n-]3)c1)C[C@@H]2c1ccccc1 ZINC000029563057 562033714 /nfs/dbraw/zinc/03/37/14/562033714.db2.gz NLKGFOOGBGCDAL-JWQCQUIFSA-N -1 1 609.691 3.734 1 0 KHAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C([O-])=CS(C)(=O)=O)c1Cl ZINC000029571916 562035852 /nfs/dbraw/zinc/03/58/52/562035852.db2.gz VEKIKAXYTJSNHF-UHFFFAOYSA-N -1 1 546.048 3.595 1 0 KHAFMM C[C@@H]1OC(C)(C)O[C@H]1[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000034002179 562037959 /nfs/dbraw/zinc/03/79/59/562037959.db2.gz FATWEDBJJYSZOL-PNHOKKKMSA-N -1 1 519.494 3.907 1 0 KHAFMM CC(=O)Nc1ccc2nc(-c3cccc([N-]S(=O)(=O)c4ccccc4)c3)nc(N3CCOCC3)c2c1 ZINC000034314144 562038718 /nfs/dbraw/zinc/03/87/18/562038718.db2.gz APSUSKFJHUBJPP-UHFFFAOYSA-N -1 1 503.584 3.893 1 0 KHAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)[O-] ZINC000034653491 562039529 /nfs/dbraw/zinc/03/95/29/562039529.db2.gz KMCWHNLVYJHTNQ-AULKDKKBSA-N -1 1 512.695 3.828 1 0 KHAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802376 562041896 /nfs/dbraw/zinc/04/18/96/562041896.db2.gz DGZLJIUYIIKNRM-UHFFFAOYSA-N -1 1 504.499 3.877 1 0 KHAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)Nc4cccnc4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802380 562041839 /nfs/dbraw/zinc/04/18/39/562041839.db2.gz ABCSNHDQYHOLOO-UHFFFAOYSA-N -1 1 504.499 3.877 1 0 KHAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccn4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802384 562041854 /nfs/dbraw/zinc/04/18/54/562041854.db2.gz UZAMKIKZKYPSEU-UHFFFAOYSA-N -1 1 518.526 3.554 1 0 KHAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NCc4cccnc4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802387 562041917 /nfs/dbraw/zinc/04/19/17/562041917.db2.gz DGAMJHDFRZBGST-UHFFFAOYSA-N -1 1 518.526 3.554 1 0 KHAFMM CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2[O-])CC1 ZINC000036184869 562050550 /nfs/dbraw/zinc/05/05/50/562050550.db2.gz GKBXPMCATFNHQZ-UHFFFAOYSA-N -1 1 525.656 3.623 1 0 KHAFMM CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c(C)cc2[O-])CC1 ZINC000036184880 562050541 /nfs/dbraw/zinc/05/05/41/562050541.db2.gz CYENRWZQGSRRDN-UHFFFAOYSA-N -1 1 539.683 3.931 1 0 KHAFMM C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2[O-])CC1 ZINC000040466446 562077331 /nfs/dbraw/zinc/07/73/31/562077331.db2.gz QVAMPKUASCJBGJ-BWWHIALSSA-N -1 1 519.686 3.657 1 0 KHAFMM C[C@]12CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2[O-])CC1 ZINC000040466448 562077353 /nfs/dbraw/zinc/07/73/53/562077353.db2.gz QVAMPKUASCJBGJ-VZSHYEJTSA-N -1 1 519.686 3.657 1 0 KHAFMM C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2[O-])CC1 ZINC000040466450 562077320 /nfs/dbraw/zinc/07/73/20/562077320.db2.gz QVAMPKUASCJBGJ-JKDNAFQXSA-N -1 1 519.686 3.657 1 0 KHAFMM C[C@]12CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(Cc2ncccc2[O-])CC1 ZINC000040466452 562077363 /nfs/dbraw/zinc/07/73/63/562077363.db2.gz QVAMPKUASCJBGJ-GCJOISRTSA-N -1 1 519.686 3.657 1 0 KHAFMM O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCN2CCOCC2)ccc1[O-] ZINC000040584686 562078448 /nfs/dbraw/zinc/07/84/48/562078448.db2.gz JCYNLJZAZXFRHU-UHFFFAOYSA-N -1 1 533.669 3.940 1 0 KHAFMM COc1ccc([C@@H](CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c2c[nH]c3ccc(OC)cc32)cc1 ZINC000040866103 562081412 /nfs/dbraw/zinc/08/14/12/562081412.db2.gz PYZYHICKUZAODG-GJZUVCINSA-N -1 1 518.570 3.592 1 0 KHAFMM COc1ccc([C@H](CC(=O)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c2c[nH]c3ccc(OC)cc32)cc1 ZINC000040866105 562081462 /nfs/dbraw/zinc/08/14/62/562081462.db2.gz PYZYHICKUZAODG-NVQXNPDNSA-N -1 1 518.570 3.592 1 0 KHAFMM CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccc(O)c([N-]S(C)(=O)=O)c3)cc2)ccc1C(=O)[O-] ZINC000040893656 562082934 /nfs/dbraw/zinc/08/29/34/562082934.db2.gz XSYODGSTDUWSRP-VWLOTQADSA-N -1 1 528.627 3.782 1 0 KHAFMM CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc(OC(C)=O)c1OC(C)=O ZINC000043079536 562645848 /nfs/dbraw/zinc/64/58/48/562645848.db2.gz FYXZLOHZHPLDJU-UHFFFAOYSA-N -1 1 526.523 3.516 1 0 KHAFMM CCCC[C@@H](C)C[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1 ZINC000044280420 562652834 /nfs/dbraw/zinc/65/28/34/562652834.db2.gz BFQCYIGAEVFXRO-NYZAKMTASA-N -1 1 582.650 3.994 1 0 KHAFMM CCCC[C@H](C)C[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1 ZINC000044280423 562652848 /nfs/dbraw/zinc/65/28/48/562652848.db2.gz BFQCYIGAEVFXRO-ADMRLRORSA-N -1 1 582.650 3.994 1 0 KHAFMM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(C)c1 ZINC000044418406 562657282 /nfs/dbraw/zinc/65/72/82/562657282.db2.gz ZTAFLDIJAATCDC-AYRHNUGRSA-N -1 1 555.697 3.727 1 0 KHAFMM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2C)cc1 ZINC000044418912 562657382 /nfs/dbraw/zinc/65/73/82/562657382.db2.gz QIZMDQBBKHFWJF-LLZJGCNPSA-N -1 1 555.697 3.727 1 0 KHAFMM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000044430625 562657591 /nfs/dbraw/zinc/65/75/91/562657591.db2.gz KWAXBPZYRPIOSA-ZKMPZPQNSA-N -1 1 559.660 3.558 1 0 KHAFMM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000044430812 562657701 /nfs/dbraw/zinc/65/77/01/562657701.db2.gz LWRWPGKGEKCHCZ-ZKMPZPQNSA-N -1 1 559.660 3.558 1 0 KHAFMM CC(C)(C)c1cc(=O)[n-]c(SCC(=O)N2CCCN(CC(=O)Nc3ccccc3C(C)(C)C)CC2)n1 ZINC000045335030 562661307 /nfs/dbraw/zinc/66/13/07/562661307.db2.gz DTBVTLBYFGTQMY-UHFFFAOYSA-N -1 1 513.708 3.630 1 0 KHAFMM CCOC(=O)c1[nH]c(-c2cc(Cl)nc(Cl)c2)nc1NC(=S)NCc1ccc(NS(C)(=O)=O)cc1 ZINC000048308851 562663131 /nfs/dbraw/zinc/66/31/31/562663131.db2.gz GFQNNYHJPIMRDB-UHFFFAOYSA-N -1 1 543.458 3.813 1 0 KHAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694900 562669924 /nfs/dbraw/zinc/66/99/24/562669924.db2.gz SHRRKEWFMRTIMY-SETSBSEESA-N -1 1 593.585 3.706 1 0 KHAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694901 562669899 /nfs/dbraw/zinc/66/98/99/562669899.db2.gz SHRRKEWFMRTIMY-QCDSWUKFSA-N -1 1 593.585 3.706 1 0 KHAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694902 562669929 /nfs/dbraw/zinc/66/99/29/562669929.db2.gz SHRRKEWFMRTIMY-FYBSXPHGSA-N -1 1 593.585 3.706 1 0 KHAFMM CCN(CC)C(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694903 562669949 /nfs/dbraw/zinc/66/99/49/562669949.db2.gz SHRRKEWFMRTIMY-RNAHPLFWSA-N -1 1 593.585 3.706 1 0 KHAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695413 562670574 /nfs/dbraw/zinc/67/05/74/562670574.db2.gz XQXXUJNIOAASJR-RYWJPUDZSA-N -1 1 702.713 3.756 1 0 KHAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695414 562670540 /nfs/dbraw/zinc/67/05/40/562670540.db2.gz XQXXUJNIOAASJR-ARPOTICCSA-N -1 1 702.713 3.756 1 0 KHAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695415 562670530 /nfs/dbraw/zinc/67/05/30/562670530.db2.gz XQXXUJNIOAASJR-JRYPVQGPSA-N -1 1 702.713 3.756 1 0 KHAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695416 562670547 /nfs/dbraw/zinc/67/05/47/562670547.db2.gz XQXXUJNIOAASJR-GERKYKROSA-N -1 1 702.713 3.756 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC(=O)OCC)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049695533 562670766 /nfs/dbraw/zinc/67/07/66/562670766.db2.gz IYRNXHBVBTXAEN-XYFQYJLHSA-N -1 1 652.605 3.637 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC(=O)OCC)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049695534 562670727 /nfs/dbraw/zinc/67/07/27/562670727.db2.gz IYRNXHBVBTXAEN-IEWVHIKDSA-N -1 1 652.605 3.637 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC(=O)OCC)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049695535 562670688 /nfs/dbraw/zinc/67/06/88/562670688.db2.gz IYRNXHBVBTXAEN-HVIPQOSHSA-N -1 1 652.605 3.637 1 0 KHAFMM CCOC(=O)COc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC(=O)OCC)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049695536 562670739 /nfs/dbraw/zinc/67/07/39/562670739.db2.gz IYRNXHBVBTXAEN-DICHSLLOSA-N -1 1 652.605 3.637 1 0 KHAFMM CC1=C(C2=C([O-])[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000049723216 562673119 /nfs/dbraw/zinc/67/31/19/562673119.db2.gz ZYDROKLLHXOYDI-HSZRJFAPSA-N -1 1 549.646 3.897 1 0 KHAFMM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCN(CCOCCC)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049745965 562674150 /nfs/dbraw/zinc/67/41/50/562674150.db2.gz IDWQNQBELOTRDC-PMERELPUSA-N -1 1 680.847 3.731 1 0 KHAFMM COc1cccc(-c2cc(C(=O)Nc3coc4cc(O[C@@H]5OC(C)(C)[C@H](OC)[C@@H](O)[C@H]5O)cc(=O)c-4c3[O-])ccc2OC)c1 ZINC000049746687 562674548 /nfs/dbraw/zinc/67/45/48/562674548.db2.gz CKBKLOKXNPQSIO-OBORMVJTSA-N -1 1 607.612 3.686 1 0 KHAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc3c(c2)OCO3)ccc1O ZINC000049757066 562675510 /nfs/dbraw/zinc/67/55/10/562675510.db2.gz SAMZKQZXZZDYDL-GDWLNVSCSA-N -1 1 630.558 3.956 1 0 KHAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc3c(c2)OCO3)ccc1O ZINC000049757067 562675529 /nfs/dbraw/zinc/67/55/29/562675529.db2.gz SAMZKQZXZZDYDL-AIGPYBJDSA-N -1 1 630.558 3.956 1 0 KHAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc3c(c2)OCO3)ccc1O ZINC000049757068 562675489 /nfs/dbraw/zinc/67/54/89/562675489.db2.gz SAMZKQZXZZDYDL-PNEQTXRNSA-N -1 1 630.558 3.956 1 0 KHAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc3c(c2)OCO3)ccc1O ZINC000049757069 562675523 /nfs/dbraw/zinc/67/55/23/562675523.db2.gz SAMZKQZXZZDYDL-CDFDACKPSA-N -1 1 630.558 3.956 1 0 KHAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc(N)cc2)ccc1O ZINC000049757318 562675913 /nfs/dbraw/zinc/67/59/13/562675913.db2.gz WPSYBCFOICXUDJ-WZFJQBBKSA-N -1 1 601.564 3.810 1 0 KHAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc(N)cc2)ccc1O ZINC000049757319 562675917 /nfs/dbraw/zinc/67/59/17/562675917.db2.gz WPSYBCFOICXUDJ-GFOCBTRVSA-N -1 1 601.564 3.810 1 0 KHAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc(N)cc2)ccc1O ZINC000049757320 562675915 /nfs/dbraw/zinc/67/59/15/562675915.db2.gz WPSYBCFOICXUDJ-HMAILUFVSA-N -1 1 601.564 3.810 1 0 KHAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc(N)cc2)ccc1O ZINC000049757321 562675919 /nfs/dbraw/zinc/67/59/19/562675919.db2.gz WPSYBCFOICXUDJ-GDZAYFCTSA-N -1 1 601.564 3.810 1 0 KHAFMM COc1cc2c(cc1OCCC[N@H+]1CCC[C@@H]1COP(=O)([O-])[O-])ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2F)[nH]n1 ZINC000049780068 562681323 /nfs/dbraw/zinc/68/13/23/562681323.db2.gz VFSDDMANLYSYLE-GOSISDBHSA-N -1 1 647.576 3.907 1 0 KHAFMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2ccccc2)cc1 ZINC000049780999 562682524 /nfs/dbraw/zinc/68/25/24/562682524.db2.gz PYNGJAKGSKWMDB-XFQWPLCWSA-N -1 1 673.770 3.982 1 0 KHAFMM CCOc1cc(CN2CCC(Nc3nc4cc([N-]S(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC ZINC000049785048 562683935 /nfs/dbraw/zinc/68/39/35/562683935.db2.gz STGHOEAVSSPORB-UHFFFAOYSA-N -1 1 540.646 3.846 1 0 in-vitro KHAFMM CCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049793779 562685155 /nfs/dbraw/zinc/68/51/55/562685155.db2.gz ZSYDTCOYGJKIOS-FQYQUSJJSA-N -1 1 552.532 3.714 1 0 KHAFMM CCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049793780 562685160 /nfs/dbraw/zinc/68/51/60/562685160.db2.gz ZSYDTCOYGJKIOS-FWDASRDPSA-N -1 1 552.532 3.714 1 0 KHAFMM CCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049793781 562685173 /nfs/dbraw/zinc/68/51/73/562685173.db2.gz ZSYDTCOYGJKIOS-GSDPDGKRSA-N -1 1 552.532 3.714 1 0 KHAFMM CCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049793782 562685164 /nfs/dbraw/zinc/68/51/64/562685164.db2.gz ZSYDTCOYGJKIOS-JXHHNEAKSA-N -1 1 552.532 3.714 1 0 KHAFMM CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1 ZINC000049877594 562690214 /nfs/dbraw/zinc/69/02/14/562690214.db2.gz TVMGYIUFRACTJD-HJNZNPFWSA-N -1 1 568.623 3.748 1 0 KHAFMM CCOC(=O)c1sc([N-]c2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCN(C)CC3)n2)nc1C ZINC000049881579 562690982 /nfs/dbraw/zinc/69/09/82/562690982.db2.gz WDGAZPUJXXWLBA-UHFFFAOYSA-N -1 1 571.704 3.576 1 0 KHAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)[C@H](O)c1ccc(OCCN2CCOCC2)c2ccccc21 ZINC000058534179 562698666 /nfs/dbraw/zinc/69/86/66/562698666.db2.gz NIVRDLOXIPGGEJ-HHHXNRCGSA-N -1 1 585.723 3.901 1 0 KHAFMM CNC(=O)CCc1c(C=C2C(=O)Nc3ccc([N-]S(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 ZINC000058575926 562699628 /nfs/dbraw/zinc/69/96/28/562699628.db2.gz CEUGFEWLHGCQEO-HKWRFOASSA-N -1 1 518.595 3.506 1 0 KHAFMM O=C(CCc1c(C=C2C(=O)Nc3ccc([N-]S(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2)N1CCOCC1 ZINC000058582069 562699910 /nfs/dbraw/zinc/69/99/10/562699910.db2.gz HMCLAGIMLMMAEF-NKFKGCMQSA-N -1 1 574.659 3.619 1 0 KHAFMM C[C@H]1CN(C)CCN1c1cc(N2CCCOC2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c([O-])c(=O)n2c1 ZINC000058590990 562700384 /nfs/dbraw/zinc/70/03/84/562700384.db2.gz OCXNURLGADLXON-KRWDZBQOSA-N -1 1 564.643 3.741 1 0 KHAFMM CO[C@@H]1C[C@@H]2[C@@H](COP(=O)([O-])[O-])[C@@H](C(=O)NCc3ccccc3)[C@@H](c3ccc4ccccc4c3)[N@H+]2C1 ZINC000060119424 562702528 /nfs/dbraw/zinc/70/25/28/562702528.db2.gz REHOFSAWFKHSIJ-ZFXZZAOISA-N -1 1 510.527 3.642 1 0 KHAFMM O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@H]2CCC[N@H+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000060120967 562702558 /nfs/dbraw/zinc/70/25/58/562702558.db2.gz HSERPSNPHMBGCR-OOFYPUDQSA-N -1 1 520.391 3.559 1 0 KHAFMM O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@H]2CCC[N@@H+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000060120967 562702557 /nfs/dbraw/zinc/70/25/57/562702557.db2.gz HSERPSNPHMBGCR-OOFYPUDQSA-N -1 1 520.391 3.559 1 0 KHAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)[C@@H](O)c1ccc(OCCN2CCOCC2)c2ccccc21 ZINC000064298250 562704731 /nfs/dbraw/zinc/70/47/31/562704731.db2.gz NIVRDLOXIPGGEJ-MHZLTWQESA-N -1 1 585.723 3.901 1 0 KHAFMM C[C@@H]1CN(C)CCN1c1cc(N2CCCOC2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c([O-])c(=O)n2c1 ZINC000064379507 562704900 /nfs/dbraw/zinc/70/49/00/562704900.db2.gz OCXNURLGADLXON-QGZVFWFLSA-N -1 1 564.643 3.741 1 0 KHAFMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000066104222 562711662 /nfs/dbraw/zinc/71/16/62/562711662.db2.gz DDJGJQWKZJMZCL-SFHVURJKSA-N -1 1 521.788 3.994 1 0 KHAFMM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(NC(C)(C)C)n4)CC3)c(F)c21 ZINC000071316713 562717991 /nfs/dbraw/zinc/71/79/91/562717991.db2.gz DCMZSRAXQPGCQC-UHFFFAOYSA-N -1 1 500.550 3.633 1 0 KHAFMM CCCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(CC)c4c3F)CC2)n1 ZINC000071317082 562718080 /nfs/dbraw/zinc/71/80/80/562718080.db2.gz OHKOVSNUXKAVQN-UHFFFAOYSA-N -1 1 500.550 3.635 1 0 KHAFMM COc1cc([O-])c2c(c1Br)C(=O)O[C@H](c1ccccc1)C(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071318001 562718428 /nfs/dbraw/zinc/71/84/28/562718428.db2.gz XBBRGFYIAVFJIA-YCRPNKLZSA-N -1 1 607.508 3.774 1 0 KHAFMM CCCCNc1nc(NCCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(CC)c4c3F)CC2)n1 ZINC000071330955 562719215 /nfs/dbraw/zinc/71/92/15/562719215.db2.gz GAEHUOCUVCNBMW-UHFFFAOYSA-N -1 1 558.634 3.933 1 0 KHAFMM COC(=O)CCC(=O)N(Cc1cccc(C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c1)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000072107382 562721219 /nfs/dbraw/zinc/72/12/19/562721219.db2.gz XXXZWIIHSQWYKQ-LEYFIJQKSA-N -1 1 641.724 3.727 1 0 KHAFMM CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072110298 562721787 /nfs/dbraw/zinc/72/17/87/562721787.db2.gz FGNFDAMIWRDWBU-CLJLJLNGSA-N -1 1 537.657 3.656 1 0 KHAFMM CCCCN1C(=O)[C@@H]([C@H](O)C2CCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072111503 562721956 /nfs/dbraw/zinc/72/19/56/562721956.db2.gz NEHSRODTMSYSBY-KAYWLYCHSA-N -1 1 549.668 3.800 1 0 KHAFMM CCCCN1C(=O)[C@@H]([C@@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072112639 562722158 /nfs/dbraw/zinc/72/21/58/562722158.db2.gz QFVJKNCYPTUPMB-RNBBJZODSA-N -1 1 593.721 3.551 1 0 KHAFMM CCCCN1C(=O)[C@@H]([C@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072112912 562722225 /nfs/dbraw/zinc/72/22/25/562722225.db2.gz QFVJKNCYPTUPMB-UFYOYCAMSA-N -1 1 593.721 3.551 1 0 KHAFMM CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000072113384 562722329 /nfs/dbraw/zinc/72/23/29/562722329.db2.gz UHKIMVDUKKWJER-KAYWLYCHSA-N -1 1 549.668 3.800 1 0 KHAFMM O=C(Nc1cc(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)[nH]n1)c1ccc(OCCN2CCOCC2)cc1 ZINC000072175790 562731410 /nfs/dbraw/zinc/73/14/10/562731410.db2.gz SCXJWIMTVIDIFS-UHFFFAOYSA-N -1 1 547.637 3.841 1 0 KHAFMM Cc1nc(Nc2cc(-c3cccc([N-]S(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCC(O)CC2)n1 ZINC000072176060 562731510 /nfs/dbraw/zinc/73/15/10/562731510.db2.gz KFRUZRAQPBNGME-UHFFFAOYSA-N -1 1 505.604 3.681 1 0 KHAFMM O=C(Nc1cc(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)[nH]n1)c1cccc(N2CCOCC2)c1 ZINC000072176238 562731573 /nfs/dbraw/zinc/73/15/73/562731573.db2.gz GEYPTNPRIORDBI-UHFFFAOYSA-N -1 1 503.584 3.966 1 0 KHAFMM O=C(Nc1cc(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)[nH]n1)c1ccc(N2CCOCC2)cc1 ZINC000072176239 562731562 /nfs/dbraw/zinc/73/15/62/562731562.db2.gz KLFGEFWUMJCZNH-UHFFFAOYSA-N -1 1 503.584 3.966 1 0 KHAFMM O=C(Nc1cc(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)[nH]n1)c1ccc(CN2CCOCC2)cc1 ZINC000072177861 562731930 /nfs/dbraw/zinc/73/19/30/562731930.db2.gz PTGDNBWLPMBSTB-UHFFFAOYSA-N -1 1 517.611 3.962 1 0 KHAFMM Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)[O-])cc2n1-c1ccccc1 ZINC000072181422 562732714 /nfs/dbraw/zinc/73/27/14/562732714.db2.gz XZTXPBPBCVXECY-UHFFFAOYSA-N -1 1 500.555 3.943 1 0 KHAFMM COc1ccccc1N1CCN(CCCCN2C(=O)N(CC(=O)[O-])C(=O)C2(c2ccccc2)c2ccccc2)CC1 ZINC000073160077 562734035 /nfs/dbraw/zinc/73/40/35/562734035.db2.gz LVRRYACHINQWPP-UHFFFAOYSA-N -1 1 556.663 3.890 1 0 KHAFMM COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(C(=O)[O-])C(F)(F)F)c2)c(OC)c1 ZINC000084615079 562744442 /nfs/dbraw/zinc/74/44/42/562744442.db2.gz NYKSWUDIZGJFSS-DUIUGDAFSA-N -1 1 519.494 3.734 1 0 KHAFMM COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(C(=O)[O-])C(F)(F)F)c2)c(OC)c1 ZINC000084615081 562744433 /nfs/dbraw/zinc/74/44/33/562744433.db2.gz NYKSWUDIZGJFSS-AQKVLALTSA-N -1 1 519.494 3.734 1 0 KHAFMM COc1cccc([C@H]2O[C@H](CC(=O)N3CCN(CC(=O)[O-])CC3)c3cccn3-c3ccc(Cl)cc32)c1OC ZINC000084690457 562749611 /nfs/dbraw/zinc/74/96/11/562749611.db2.gz LTJQSWFCKJYKIT-SHQCIBLASA-N -1 1 540.016 3.928 1 0 KHAFMM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)nc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084706506 562749998 /nfs/dbraw/zinc/74/99/98/562749998.db2.gz ZOSVRRQXIOFCKF-UHFFFAOYSA-N -1 1 579.617 3.550 1 0 KHAFMM O=S(=O)(/C=C/S(=O)(=O)c1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)[N-]c2ccc(Cl)cc2)s1 ZINC000084708593 562750196 /nfs/dbraw/zinc/75/01/96/562750196.db2.gz SBBAKIVEOWVZIM-MDZDMXLPSA-N -1 1 568.507 3.647 1 0 KHAFMM COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)[O-])cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084727220 562751353 /nfs/dbraw/zinc/75/13/53/562751353.db2.gz VLBBPWTZWIHQLB-UHFFFAOYSA-N -1 1 579.617 3.957 1 0 KHAFMM C[C@]12C[C@H](c3ccc(N)cc3)CC[C@@]1(O)Cc1c(cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c1=O)O2 ZINC000085593526 560065019 /nfs/dbraw/zinc/06/50/19/560065019.db2.gz HVMAMHBIHGKECX-XQLJCKMGSA-N -1 1 531.561 3.966 1 0 biogenic,in-vitro KHAFMM C[C@]12C[C@H](c3ccc(N)cc3)CC[C@@]1(O)Cc1c([O-])c3c(cc1O2)oc([C@H](O)c1cc(O)cc(O)c1)cc3=O ZINC000085593526 560065018 /nfs/dbraw/zinc/06/50/18/560065018.db2.gz HVMAMHBIHGKECX-XQLJCKMGSA-N -1 1 531.561 3.966 1 0 biogenic,in-vitro KHAFMM C[C@]12C[C@H](c3ccc(N)cc3)C=C[C@@]1(O)Cc1c(cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c1=O)O2 ZINC000085593529 560065215 /nfs/dbraw/zinc/06/52/15/560065215.db2.gz DJJJGTZRRSYPBQ-XQLJCKMGSA-N -1 1 529.545 3.742 1 0 biogenic,in-vitro KHAFMM C[C@]12C[C@H](c3ccc(N)cc3)C=C[C@@]1(O)Cc1c([O-])c3c(cc1O2)oc([C@H](O)c1cc(O)cc(O)c1)cc3=O ZINC000085593529 560065213 /nfs/dbraw/zinc/06/52/13/560065213.db2.gz DJJJGTZRRSYPBQ-XQLJCKMGSA-N -1 1 529.545 3.742 1 0 biogenic,in-vitro KHAFMM COCCc1cc(CC[C@]2(C)Oc3cc4oc(C5(O)CCCC5)cc(=O)c4c([O-])c3C[C@H]2O)ccc1N ZINC000085593539 560065234 /nfs/dbraw/zinc/06/52/34/560065234.db2.gz BWYPRODNYVBETG-YWEHKCAJSA-N -1 1 509.599 3.719 1 0 biogenic,in-vitro KHAFMM COCCc1cc(CC[C@]2(C)Oc3cc4oc(C5(O)CCCC5)cc([O-])c-4c(=O)c3C[C@H]2O)ccc1N ZINC000085593539 560065231 /nfs/dbraw/zinc/06/52/31/560065231.db2.gz BWYPRODNYVBETG-YWEHKCAJSA-N -1 1 509.599 3.719 1 0 biogenic,in-vitro KHAFMM O=S(=O)([N-]c1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccccc1)NCc1ccccc1 ZINC000095552809 562760762 /nfs/dbraw/zinc/76/07/62/562760762.db2.gz NECQSUNUSOOPMU-UHFFFAOYSA-N -1 1 557.430 3.600 1 0 KHAFMM CS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)[C@H](C(=O)[O-])C2)c1 ZINC000095555829 562761686 /nfs/dbraw/zinc/76/16/86/562761686.db2.gz NXHYSNCNFYHMIU-NFBKMPQASA-N -1 1 555.480 3.856 1 0 KHAFMM Cc1ccc(-c2c([N-]S(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000095556464 562761752 /nfs/dbraw/zinc/76/17/52/562761752.db2.gz BIHSQJMJRJBBHK-UHFFFAOYSA-N -1 1 571.457 3.909 1 0 KHAFMM CC(C)(NC(=O)OCc1ccccc1)C1=NC(C(=O)NCc2ccc(C(F)(F)F)cc2)C(=O)C(=O)[N-]1 ZINC000095560342 562763039 /nfs/dbraw/zinc/76/30/39/562763039.db2.gz HNPLQPRPTLEYJK-UHFFFAOYSA-N -1 1 504.465 3.998 1 0 KHAFMM COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)[O-] ZINC000095561989 562763570 /nfs/dbraw/zinc/76/35/70/562763570.db2.gz WDYAHXCZHAJKRJ-HFPHJRROSA-N -1 1 510.524 3.939 1 0 KHAFMM COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@H](C(=O)[O-])[C@H]1C ZINC000095561990 562763529 /nfs/dbraw/zinc/76/35/29/562763529.db2.gz WDYAHXCZHAJKRJ-CBAAJYMTSA-N -1 1 510.524 3.939 1 0 KHAFMM COc1ccc(-c2cc3n[nH]cc3c(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c2)cc1[N-]S(C)(=O)=O ZINC000095565915 562764755 /nfs/dbraw/zinc/76/47/55/562764755.db2.gz SDKPPLPIRKHEAM-IYBDPMFKSA-N -1 1 511.604 3.874 1 0 KHAFMM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095568056 562766280 /nfs/dbraw/zinc/76/62/80/562766280.db2.gz FOVWUODOESCPAD-GTNJKRJXSA-N -1 1 636.192 3.990 1 0 KHAFMM Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)[O-])c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O ZINC000095577523 562770994 /nfs/dbraw/zinc/77/09/94/562770994.db2.gz SBYPHCXTWMCGOV-SFHVURJKSA-N -1 1 514.376 3.935 1 0 KHAFMM COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)([O-])O2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095583632 562772957 /nfs/dbraw/zinc/77/29/57/562772957.db2.gz BMRQBZWNQNLJGH-NSOVKSMOSA-N -1 1 646.593 3.769 1 0 KHAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599433 562778046 /nfs/dbraw/zinc/77/80/46/562778046.db2.gz WVPGBOLHHWREIA-VXLXPWSCSA-N -1 1 640.155 3.821 1 0 KHAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095602766 562780254 /nfs/dbraw/zinc/78/02/54/562780254.db2.gz WVPGBOLHHWREIA-CUMRGQLISA-N -1 1 640.155 3.821 1 0 KHAFMM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000095605675 562781668 /nfs/dbraw/zinc/78/16/68/562781668.db2.gz FOVWUODOESCPAD-GGJMMHKRSA-N -1 1 636.192 3.990 1 0 KHAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000095608040 562783283 /nfs/dbraw/zinc/78/32/83/562783283.db2.gz WCPSDLOTJZKOSW-IZBQCXFTSA-N -1 1 765.883 3.869 1 0 KHAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095772807 562789018 /nfs/dbraw/zinc/78/90/18/562789018.db2.gz GMYRKGBOGISCII-WENLUUPESA-N -1 1 660.255 3.828 1 0 KHAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095861199 562789682 /nfs/dbraw/zinc/78/96/82/562789682.db2.gz LYYYCDOWQFZXGW-DVHCVUMVSA-N -1 1 622.165 3.682 1 0 KHAFMM COc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901443 562790316 /nfs/dbraw/zinc/79/03/16/562790316.db2.gz XHFXJTPXFPIUNX-HWMSKCLUSA-N -1 1 573.067 3.850 1 0 KHAFMM CO[C@]12c3c(cc(O)c4c3O[C@@H](c3ccc(O)cc3)[C@H](O)C4)O[C@]1(c1ccc(O)cc1)Oc1cc([O-])cc(O)c1C2=O ZINC000095910308 565177045 /nfs/dbraw/zinc/17/70/45/565177045.db2.gz HWOWTBXAJJELGT-XISBPEQGSA-N -1 1 572.522 3.614 1 0 biogenic,in-vitro KHAFMM CO[C@@H]1Cc2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1)[C@]1(O)C(=O)c2c(O)cc([O-])cc2O[C@]1(c1ccc(O)cc1)O3 ZINC000095910309 565177055 /nfs/dbraw/zinc/17/70/55/565177055.db2.gz IJTVGYWZACQEJP-RJRGQCHMSA-N -1 1 572.522 3.614 1 0 biogenic,in-vitro KHAFMM CO[C@]12c3c(cc(O)c4c3O[C@@H](c3ccc(O)cc3)[C@H](O)C4)O[C@@]1(c1ccc(O)cc1)Oc1cc([O-])cc(O)c1C2=O ZINC000095910310 565177038 /nfs/dbraw/zinc/17/70/38/565177038.db2.gz HWOWTBXAJJELGT-RCJZCVCASA-N -1 1 572.522 3.614 1 0 biogenic,in-vitro KHAFMM CNC(=O)c1c2cc(C3CC3)c(N(CCC[N-]C(=O)C(F)(F)F)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174180 562791768 /nfs/dbraw/zinc/79/17/68/562791768.db2.gz OEILAGQOUDMARP-UHFFFAOYSA-N -1 1 616.460 3.860 1 0 KHAFMM CCCC[C@]1(CC)CS(=O)(=O)c2cc(C[NH2+]CCP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270835 562793401 /nfs/dbraw/zinc/79/34/01/562793401.db2.gz XTLWJZCMALDLAL-JWQCQUIFSA-N -1 1 524.620 3.768 1 0 KHAFMM CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC[P@](=O)([O-])O)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270874 562793471 /nfs/dbraw/zinc/79/34/71/562793471.db2.gz DMZZOWRLYKBJBA-DNQXCXABSA-N -1 1 510.593 3.725 1 0 KHAFMM O=C(COc1cc([O-])c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCCCO[N+](=O)[O-] ZINC000096273315 562794458 /nfs/dbraw/zinc/79/44/58/562794458.db2.gz JOCZGATZURCUEP-UHFFFAOYSA-N -1 1 515.471 3.628 1 0 KHAFMM COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2[N-]S(C)(=O)=O)c1 ZINC000096907111 562799034 /nfs/dbraw/zinc/79/90/34/562799034.db2.gz ROOGRPRNWIQQDK-UHFFFAOYSA-N -1 1 516.572 3.924 1 0 KHAFMM COc1ccc(OC)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2[N-]S(C)(=O)=O)c1 ZINC000096907114 562799036 /nfs/dbraw/zinc/79/90/36/562799036.db2.gz PIWUCDPMEFZJLM-UHFFFAOYSA-N -1 1 500.529 3.635 1 0 KHAFMM Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)c2[O-])s1 ZINC000100424916 562806978 /nfs/dbraw/zinc/80/69/78/562806978.db2.gz BFSSGMNSJCONFA-UHFFFAOYSA-N -1 1 570.674 3.603 1 0 KHAFMM Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc(N(C)S(C)(=O)=O)cc4S(=O)(=O)C3)c2[O-])s1 ZINC000100424927 562807024 /nfs/dbraw/zinc/80/70/24/562807024.db2.gz XPXJDLSBPZLEIQ-UHFFFAOYSA-N -1 1 584.701 3.628 1 0 KHAFMM CC(C)[C@@]1(C)C([O-])=C(C2=CS(=O)(=O)c3c2cccc3CN(C)S(C)(=O)=O)C(=O)N1CCC(C)(C)C ZINC000100425123 562807065 /nfs/dbraw/zinc/80/70/65/562807065.db2.gz WNBXCBSUYIAXJY-VWLOTQADSA-N -1 1 524.705 3.711 1 0 KHAFMM O=C(CS(=O)(=O)[N-]c1nc2ccc(Cl)cc2s1)C1C(=O)N2c3ccc(Cl)cc3SC2=NS1(=O)=O ZINC000100889837 562808464 /nfs/dbraw/zinc/80/84/64/562808464.db2.gz JPJBWUOUMFSGEI-NTCAYCPXSA-N -1 1 577.474 3.953 1 0 KHAFMM O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1ccc(Br)cc1 ZINC000101006112 562808672 /nfs/dbraw/zinc/80/86/72/562808672.db2.gz YUTJPPDTCJMNID-UHFFFAOYSA-N -1 1 525.384 3.774 1 0 KHAFMM O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1ccccc1Br ZINC000101033568 562808759 /nfs/dbraw/zinc/80/87/59/562808759.db2.gz WHBPMBPVQNPBHA-UHFFFAOYSA-N -1 1 525.384 3.774 1 0 KHAFMM O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1cccc(Br)c1 ZINC000101033575 562808732 /nfs/dbraw/zinc/80/87/32/562808732.db2.gz SPXNOEDBAIIWPU-UHFFFAOYSA-N -1 1 525.384 3.774 1 0 KHAFMM CC(C)(C)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000101294371 562810262 /nfs/dbraw/zinc/81/02/62/562810262.db2.gz RGXRFMDVMGSEIH-JOCHJYFZSA-N -1 1 535.619 3.507 1 0 KHAFMM Cc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C([O-])[C@@H]2C(C)(C)C)ccc1F ZINC000101294377 562810266 /nfs/dbraw/zinc/81/02/66/562810266.db2.gz XXQOBDSNGHCQOE-HSZRJFAPSA-N -1 1 549.646 3.815 1 0 KHAFMM COc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C([O-])[C@@H]2C(C)(C)C)ccc1F ZINC000101294384 562810240 /nfs/dbraw/zinc/81/02/40/562810240.db2.gz QOMKPCVGYYIIAK-HSZRJFAPSA-N -1 1 565.645 3.516 1 0 KHAFMM CC(C)(C)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1F ZINC000101294390 562810245 /nfs/dbraw/zinc/81/02/45/562810245.db2.gz SMZRGWQJFHXVBI-JOCHJYFZSA-N -1 1 553.609 3.646 1 0 KHAFMM CC(C)(C)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)cc(F)c3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000101294463 562810274 /nfs/dbraw/zinc/81/02/74/562810274.db2.gz MNAKAWGFQQELHQ-JOCHJYFZSA-N -1 1 553.609 3.646 1 0 KHAFMM O=c1c([O-])c(Nc2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCCC4)c3)c(Cl)c2)c1=O ZINC000101616091 562811399 /nfs/dbraw/zinc/81/13/99/562811399.db2.gz ROXQHEATYKQYAJ-UHFFFAOYSA-N -1 1 513.355 3.711 1 0 KHAFMM CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)[N-]c2ccccc2N=C1CC ZINC000101635424 562811445 /nfs/dbraw/zinc/81/14/45/562811445.db2.gz QKRQTVGAPGZMEL-UHFFFAOYSA-N -1 1 504.996 3.703 1 0 KHAFMM O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@@H]2CCC[N@H+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818339 /nfs/dbraw/zinc/81/83/39/562818339.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N -1 1 520.391 3.559 1 0 KHAFMM O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@@H]2CCC[N@@H+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818338 /nfs/dbraw/zinc/81/83/38/562818338.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N -1 1 520.391 3.559 1 0 KHAFMM O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@H]2CCC[N@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000103232100 562818316 /nfs/dbraw/zinc/81/83/16/562818316.db2.gz GZRBPSILZAGQEV-SAZLYLDSSA-N -1 1 524.510 3.746 1 0 KHAFMM O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](c2ccc3ccccc3c2)[N@@H+]2CCC[C@@H]2[C@H]1COP(=O)([O-])[O-] ZINC000103232103 562818331 /nfs/dbraw/zinc/81/83/31/562818331.db2.gz GZRBPSILZAGQEV-QMWXCIFZSA-N -1 1 524.510 3.746 1 0 KHAFMM C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000103238907 562819217 /nfs/dbraw/zinc/81/92/17/562819217.db2.gz LJKUKPPCBQEXTR-LPHOPBHVSA-N -1 1 587.608 3.661 1 0 KHAFMM O=S(=O)([N-]c1cc(-c2nn3c(CO)nnc3c3ccccc32)ccc1N1CCOCC1)c1ccc(Cl)cc1 ZINC000103239435 562819320 /nfs/dbraw/zinc/81/93/20/562819320.db2.gz BYMHKTVWKUOXOH-UHFFFAOYSA-N -1 1 551.028 3.728 1 0 KHAFMM Cc1ccc(OCc2cn(CC(=O)Nc3ccc([N-]S(C)(=O)=O)c(Oc4ccccc4)c3)nn2)cc1 ZINC000103253811 562820624 /nfs/dbraw/zinc/82/06/24/562820624.db2.gz FJSMPAFXEPRIPX-UHFFFAOYSA-N -1 1 507.572 3.968 1 0 KHAFMM O=c1cc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)oc2cc(OCCCCO[N+](=O)[O-])cc([O-])c12 ZINC000103259849 562821176 /nfs/dbraw/zinc/82/11/76/562821176.db2.gz RHCSCGJAIANPSE-UHFFFAOYSA-N -1 1 504.448 3.900 1 0 KHAFMM O=c1cc(OCCCCO[N+](=O)[O-])cc2oc(-c3ccc(OCCCCO[N+](=O)[O-])cc3)cc([O-])c1-2 ZINC000103259849 562821175 /nfs/dbraw/zinc/82/11/75/562821175.db2.gz RHCSCGJAIANPSE-UHFFFAOYSA-N -1 1 504.448 3.900 1 0 KHAFMM Cc1cc([O-])cc2oc(=O)cc(Cn3cc(CSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)nn3)c12 ZINC000103297588 562824577 /nfs/dbraw/zinc/82/45/77/562824577.db2.gz RGGIEQODHYEGGP-UHFFFAOYSA-N -1 1 531.660 3.518 1 0 KHAFMM C[C@@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[n-]1)C(=O)N(C1CCN(C)CC1)C3=O ZINC000113834531 562826847 /nfs/dbraw/zinc/82/68/47/562826847.db2.gz UDXFCKQHYWOCHB-HNNXBMFYSA-N -1 1 546.578 3.930 1 0 KHAFMM C[C@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[n-]1)C(=O)N(C1CCN(C)CC1)C3=O ZINC000113834534 562826832 /nfs/dbraw/zinc/82/68/32/562826832.db2.gz UDXFCKQHYWOCHB-OAHLLOKOSA-N -1 1 546.578 3.930 1 0 KHAFMM CCC(CC)[C@@H]1C(C(=O)c2ccc(C(=O)N(C)C)cc2)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267527 562832378 /nfs/dbraw/zinc/83/23/78/562832378.db2.gz NFBAEMGMHRZVNJ-DHIUTWEWSA-N -1 1 502.571 3.966 1 0 KHAFMM CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)N(C)C)cc2)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267599 562832374 /nfs/dbraw/zinc/83/23/74/562832374.db2.gz NFBAEMGMHRZVNJ-PKTZIBPZSA-N -1 1 502.571 3.966 1 0 KHAFMM CCC(CC)[C@@H]1C(C(=O)c2ccc(C(=O)N(C)C)cc2)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267677 562832411 /nfs/dbraw/zinc/83/24/11/562832411.db2.gz NFBAEMGMHRZVNJ-XZOQPEGZSA-N -1 1 502.571 3.966 1 0 KHAFMM CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)N(C)C)cc2)=C([O-])C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000139267774 562832432 /nfs/dbraw/zinc/83/24/32/562832432.db2.gz NFBAEMGMHRZVNJ-GOTSBHOMSA-N -1 1 502.571 3.966 1 0 KHAFMM Cc1nn(C)c(C)c1[N-]S(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl ZINC000140233955 562832982 /nfs/dbraw/zinc/83/29/82/562832982.db2.gz GQRWEJRYCBEXLY-UHFFFAOYSA-N -1 1 509.463 3.958 1 0 KHAFMM CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4cc(Cl)c([O-])c(Cl)c4)C3)CC2)cc1 ZINC000142501549 562834196 /nfs/dbraw/zinc/83/41/96/562834196.db2.gz MBCGDEROXRLCKP-GOSISDBHSA-N -1 1 519.429 3.511 1 0 KHAFMM CC[C@H]([N-]S(=O)(=O)C(F)(F)F)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc43)C2)CC1 ZINC000149209939 562842479 /nfs/dbraw/zinc/84/24/79/562842479.db2.gz NXGWDNIQBNLMJE-YJLNNSPDSA-N -1 1 596.598 3.638 1 0 KHAFMM O=C([O-])CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149211310 562842503 /nfs/dbraw/zinc/84/25/03/562842503.db2.gz IUHQCBLXDNGGHW-UHFFFAOYSA-N -1 1 565.602 3.543 1 0 KHAFMM O=C([O-])C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149221082 562842474 /nfs/dbraw/zinc/84/24/74/562842474.db2.gz CSTGEWWOGMITFK-UHFFFAOYSA-N -1 1 601.582 3.788 1 0 KHAFMM O=C([O-])CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149263493 562842581 /nfs/dbraw/zinc/84/25/81/562842581.db2.gz LLQTWPUPOTXGPN-UHFFFAOYSA-N -1 1 579.629 3.933 1 0 KHAFMM O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@@H]2CCC[N@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000169308694 562854178 /nfs/dbraw/zinc/85/41/78/562854178.db2.gz GZRBPSILZAGQEV-USXZWKKNSA-N -1 1 524.510 3.746 1 0 KHAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000169319819 562856304 /nfs/dbraw/zinc/85/63/04/562856304.db2.gz ZSMOVNYAQTWYDQ-VWENNTDVSA-N -1 1 759.577 3.716 1 0 KHAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1cccc2ccccc21)C(=O)[O-] ZINC000169319827 562856307 /nfs/dbraw/zinc/85/63/07/562856307.db2.gz ITJHFUARCQOOJL-CAHTXNBRSA-N -1 1 740.747 3.562 1 0 KHAFMM [NH3+][C@@H](Cc1cc(I)c(Oc2cc(F)c([O-])c(F)c2)c(I)c1)C(=O)[O-] ZINC000169337926 562860186 /nfs/dbraw/zinc/86/01/86/562860186.db2.gz PVLLIHKDWIMPAQ-LBPRGKRZSA-N -1 1 561.060 3.626 1 0 KHAFMM COc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)[N-]C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000169340735 562860682 /nfs/dbraw/zinc/86/06/82/562860682.db2.gz ZWPXSFALQRHARE-UHFFFAOYSA-N -1 1 553.125 3.693 1 0 KHAFMM COC(=O)c1n[n-]c(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)c1C(=O)OC ZINC000169342111 562860935 /nfs/dbraw/zinc/86/09/35/562860935.db2.gz VNIJGUKOWNTYCQ-PDDLMNHVSA-N -1 1 672.741 3.731 1 0 KHAFMM [NH3+][C@H](Cc1cc(I)c(Oc2cc(F)c([O-])c(F)c2)c(I)c1)C(=O)[O-] ZINC000169342226 562860972 /nfs/dbraw/zinc/86/09/72/562860972.db2.gz PVLLIHKDWIMPAQ-GFCCVEGCSA-N -1 1 561.060 3.626 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4cc(OC)ccc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695109 562865715 /nfs/dbraw/zinc/86/57/15/562865715.db2.gz BNFWNIHEMYQOBE-DNQXCXABSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4cc(OC)ccc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695110 562865662 /nfs/dbraw/zinc/86/56/62/562865662.db2.gz BNFWNIHEMYQOBE-BJKOFHAPSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4cc(OC)ccc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695111 562865647 /nfs/dbraw/zinc/86/56/47/562865647.db2.gz BNFWNIHEMYQOBE-RPWUZVMVSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4cc(OC)ccc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695112 562865642 /nfs/dbraw/zinc/86/56/42/562865642.db2.gz BNFWNIHEMYQOBE-ZEQRLZLVSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695113 562865702 /nfs/dbraw/zinc/86/57/02/562865702.db2.gz MILBEHPYZMEKGY-DNQXCXABSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695114 562865674 /nfs/dbraw/zinc/86/56/74/562865674.db2.gz MILBEHPYZMEKGY-BJKOFHAPSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695115 562865707 /nfs/dbraw/zinc/86/57/07/562865707.db2.gz MILBEHPYZMEKGY-RPWUZVMVSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695116 562865665 /nfs/dbraw/zinc/86/56/65/562865665.db2.gz MILBEHPYZMEKGY-ZEQRLZLVSA-N -1 1 532.574 3.841 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695117 562865684 /nfs/dbraw/zinc/86/56/84/562865684.db2.gz QPHUBOVRINGSEE-CLJLJLNGSA-N -1 1 512.518 3.877 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccccc2OCCO)cc1 ZINC000169695118 562865772 /nfs/dbraw/zinc/86/57/72/562865772.db2.gz QPHUBOVRINGSEE-IZZNHLLZSA-N -1 1 512.518 3.877 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695119 562865726 /nfs/dbraw/zinc/86/57/26/562865726.db2.gz QPHUBOVRINGSEE-FTJBHMTQSA-N -1 1 512.518 3.877 1 0 KHAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccccc2OCCO)cc1 ZINC000169695120 562865781 /nfs/dbraw/zinc/86/57/81/562865781.db2.gz QPHUBOVRINGSEE-UIOOFZCWSA-N -1 1 512.518 3.877 1 0 KHAFMM C[S@](=O)CCOc1ccccc1[C@@H]1C(C(=O)C(C)(C)C)=C([O-])C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169695215 562865741 /nfs/dbraw/zinc/86/57/41/562865741.db2.gz MLSUHQFQPIWHPZ-VMWCVQKVSA-N -1 1 508.596 3.987 1 0 KHAFMM C[S@](=O)CCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C([O-])C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169695217 562865733 /nfs/dbraw/zinc/86/57/33/562865733.db2.gz MLSUHQFQPIWHPZ-ZDCHAMFHSA-N -1 1 508.596 3.987 1 0 KHAFMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000169703427 562868772 /nfs/dbraw/zinc/86/87/72/562868772.db2.gz SRRVKQCLYMFCSV-UHFFFAOYSA-N -1 1 523.677 3.721 1 0 KHAFMM O=C([O-])CNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169710904 562870755 /nfs/dbraw/zinc/87/07/55/562870755.db2.gz PYBKVMOZBRDYFG-UHFFFAOYSA-N -1 1 506.518 3.694 1 0 KHAFMM O=C([O-])CNC(=O)c1nc(-c2cccnc2)c2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169710909 562870736 /nfs/dbraw/zinc/87/07/36/562870736.db2.gz MYVALFFRIVUJPZ-UHFFFAOYSA-N -1 1 520.545 3.618 1 0 KHAFMM O=C([O-])CCNC(=O)c1ncc2c(cc(-c3ccc(OC(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711034 562870761 /nfs/dbraw/zinc/87/07/61/562870761.db2.gz MLNUZMPHPCGHCN-UHFFFAOYSA-N -1 1 527.455 3.921 1 0 KHAFMM CCOc1ncc(-c2nc(C(=O)NCCC(=O)[O-])c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711076 562870841 /nfs/dbraw/zinc/87/08/41/562870841.db2.gz LKNBXCYPOWATBD-UHFFFAOYSA-N -1 1 565.586 3.878 1 0 KHAFMM O=C(Nc1ccccn1)OC1CN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)c(F)c2)C1 ZINC000200264262 562873332 /nfs/dbraw/zinc/87/33/32/562873332.db2.gz FNMIWQVWVHTUOT-UHFFFAOYSA-N -1 1 521.530 3.643 1 0 KHAFMM O=C([O-])C1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 ZINC000206101823 562876253 /nfs/dbraw/zinc/87/62/53/562876253.db2.gz LKKIXTRVSFNACN-UHFFFAOYSA-N -1 1 577.613 3.543 1 0 KHAFMM Nc1c(O)cccc1S(=O)(=O)[N-]c1ccc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)cc1 ZINC000220582861 562878638 /nfs/dbraw/zinc/87/86/38/562878638.db2.gz VZJKBSZZXUEORD-UHFFFAOYSA-N -1 1 501.992 3.552 1 0 KHAFMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3nsnc3c2)cc1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000221259723 562878907 /nfs/dbraw/zinc/87/89/07/562878907.db2.gz KJNKYXSLAGIONT-UHFFFAOYSA-N -1 1 508.625 3.702 1 0 KHAFMM Nc1c(N)c(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC(O)(c4ccccc4Cl)CC3)cc2)ccc1F ZINC000224373625 562880446 /nfs/dbraw/zinc/88/04/46/562880446.db2.gz YYASOBLCXADDAM-UHFFFAOYSA-N -1 1 518.998 3.568 1 0 KHAFMM COc1ccc(F)c(S(=O)(=O)[N-]c2ccc(-c3nc4[nH]nc(C)c4c(O[C@H]4CC[C@H](O)CC4)n3)cc2)c1 ZINC000299828025 562884277 /nfs/dbraw/zinc/88/42/77/562884277.db2.gz GOUCQWQHNARDQT-IYARVYRRSA-N -1 1 527.578 3.959 1 0 KHAFMM CC1(C)O[C@H]2O[C@H](COc3cc([O-])c4c(c3)occ(-c3ccc(O)cc3)c4=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299832863 562886048 /nfs/dbraw/zinc/88/60/48/562886048.db2.gz WXZNCNAVFSKXMH-MWJCSLLCSA-N -1 1 512.511 3.647 1 0 KHAFMM CC1(C)O[C@H]2O[C@H](COc3cc(=O)c4c([O-])c(-c5ccc(O)cc5)coc-4c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299832863 562886047 /nfs/dbraw/zinc/88/60/47/562886047.db2.gz WXZNCNAVFSKXMH-MWJCSLLCSA-N -1 1 512.511 3.647 1 0 KHAFMM COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@H](C)[C@@H]1C(=O)[O-] ZINC000299866545 562894703 /nfs/dbraw/zinc/89/47/03/562894703.db2.gz WDYAHXCZHAJKRJ-PSVKNFIHSA-N -1 1 510.524 3.939 1 0 KHAFMM O=C(NCCCCNC(=O)c1cc(I)ccc1[O-])c1cc(-c2ccccc2)on1 ZINC000473090102 562897461 /nfs/dbraw/zinc/89/74/61/562897461.db2.gz VFMSQYFVPGKMAD-UHFFFAOYSA-N -1 1 505.312 3.592 1 0 KHAFMM COc1ncc(-c2ccc3nc(NC(=O)NCCN4CCN(C)CC4)sc3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000473112679 562898726 /nfs/dbraw/zinc/89/87/26/562898726.db2.gz GADNWLMJPUJMIN-UHFFFAOYSA-N -1 1 599.714 3.676 1 0 KHAFMM COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CC[C@H](O)C(C)(C)O)c([O-])cc3O2)cc(OC)c1O ZINC000473133121 562900290 /nfs/dbraw/zinc/90/02/90/562900290.db2.gz XVGSDKVWGGSISE-CXTVGNBWSA-N -1 1 502.560 3.928 1 0 KHAFMM COc1cc([C@H]2CC(=O)c3c(O)c(C/C=C(\C)CC[C@@H](O)C(C)(C)O)c([O-])cc3O2)cc(OC)c1O ZINC000473133122 562900350 /nfs/dbraw/zinc/90/03/50/562900350.db2.gz XVGSDKVWGGSISE-DTWVKMGBSA-N -1 1 502.560 3.928 1 0 KHAFMM COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CC[C@@H](O)C(C)(C)O)c([O-])cc3O2)cc(OC)c1O ZINC000473133123 562900337 /nfs/dbraw/zinc/90/03/37/562900337.db2.gz XVGSDKVWGGSISE-MFLLLEOCSA-N -1 1 502.560 3.928 1 0 KHAFMM COc1cc([C@H]2CC(=O)c3c(O)c(C/C=C(\C)CC[C@H](O)C(C)(C)O)c([O-])cc3O2)cc(OC)c1O ZINC000473133124 562900356 /nfs/dbraw/zinc/90/03/56/562900356.db2.gz XVGSDKVWGGSISE-WLZOPOJMSA-N -1 1 502.560 3.928 1 0 KHAFMM Cc1cc(S(=O)(=O)NCc2ccn(C)n2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653665235 562905986 /nfs/dbraw/zinc/90/59/86/562905986.db2.gz OZPNMFRXHFNHAE-SFHVURJKSA-N -1 1 547.637 3.662 1 0 KHAFMM Cc1cc(S(=O)(=O)N(C)CCO)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653670136 562906103 /nfs/dbraw/zinc/90/61/03/562906103.db2.gz GDYHUYSWUZTJDK-UHFFFAOYSA-N -1 1 553.662 3.990 1 0 KHAFMM COCCN(C)S(=O)(=O)c1cnc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2[O-])c(C)c1 ZINC000653682148 562906408 /nfs/dbraw/zinc/90/64/08/562906408.db2.gz NSMJZJFXYGOOET-SFHVURJKSA-N -1 1 525.627 3.717 1 0 KHAFMM Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653684779 562906467 /nfs/dbraw/zinc/90/64/67/562906467.db2.gz RGOBIOYONVITNQ-UHFFFAOYSA-N -1 1 574.659 3.859 1 0 KHAFMM CCCc1nc2c(cc(C(=O)NCCN3CCOCC3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653694235 562906951 /nfs/dbraw/zinc/90/69/51/562906951.db2.gz USENLZLFWBYRHY-UHFFFAOYSA-N -1 1 607.719 3.840 1 0 KHAFMM CCCc1nc2c(cc(C(=O)NCCN3CCOCC3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653694235 562906950 /nfs/dbraw/zinc/90/69/50/562906950.db2.gz USENLZLFWBYRHY-UHFFFAOYSA-N -1 1 607.719 3.840 1 0 KHAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653701053 562907407 /nfs/dbraw/zinc/90/74/07/562907407.db2.gz JHSZAXSNCVUDNI-DHLKQENFSA-N -1 1 508.479 3.770 1 0 KHAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653701054 562907402 /nfs/dbraw/zinc/90/74/02/562907402.db2.gz JHSZAXSNCVUDNI-RCZVLFRGSA-N -1 1 508.479 3.770 1 0 KHAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653701055 562907501 /nfs/dbraw/zinc/90/75/01/562907501.db2.gz JHSZAXSNCVUDNI-RDGATRHJSA-N -1 1 508.479 3.770 1 0 KHAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653701056 562907505 /nfs/dbraw/zinc/90/75/05/562907505.db2.gz JHSZAXSNCVUDNI-WIOPSUGQSA-N -1 1 508.479 3.770 1 0 KHAFMM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)cc21 ZINC000653702269 562907523 /nfs/dbraw/zinc/90/75/23/562907523.db2.gz JXZSHYKQNXGROE-UHFFFAOYSA-N -1 1 528.382 3.820 1 0 KHAFMM CCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653703939 562907641 /nfs/dbraw/zinc/90/76/41/562907641.db2.gz LDUHMYOHAWJUBJ-ATIYNZHBSA-N -1 1 508.479 3.858 1 0 KHAFMM CCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653703940 562907570 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