smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1cc(O)c(O)c(CC=C(C)C)c1-c1oc2c(CC=C(C)C)c([O-])cc([O-])c2c(=O)c1O ZINC000014648821 561739853 /nfs/dbraw/zinc/73/98/53/561739853.db2.gz JJYTVPNJUZEOPO-UHFFFAOYSA-N -2 3 506.595 6.514 1 10 KKCFHL COc1cc(C(=O)[O-])c(Oc2c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c(O)cc(C)c2C(=O)[O-])c([O-])c1C ZINC000026990941 561832560 /nfs/dbraw/zinc/83/25/60/561832560.db2.gz ZXQOQXWMEFBDEV-ZIXYTPEYSA-N -3 3 678.779 6.618 1 10 KKCFHL COc1cc2c(c([O-])c1[C@H](CC(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000049841249 562688150 /nfs/dbraw/zinc/68/81/50/562688150.db2.gz RVMDRFGVGIPJRT-STEKTNRRSA-N -3 3 718.843 9.082 1 10 KKCFHL [O-]c1c(O)cc(Br)c(COCc2c(Br)c(O)c([O-])c(Br)c2Br)c1Br ZINC000049850446 562688696 /nfs/dbraw/zinc/68/86/96/562688696.db2.gz KJDXYXMXPUYTEM-UHFFFAOYSA-N -2 3 656.741 6.038 1 10 KKCFHL [O-]c1c(O)cc(Br)c(COCc2c(Br)c([O-])c(O)c(Br)c2Br)c1Br ZINC000049850446 562688697 /nfs/dbraw/zinc/68/86/97/562688697.db2.gz KJDXYXMXPUYTEM-UHFFFAOYSA-N -2 3 656.741 6.038 1 10 KKCFHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000049872070 562689729 /nfs/dbraw/zinc/68/97/29/562689729.db2.gz UAXXHBHAROBQRS-UHFFFAOYSA-N -2 3 526.250 5.902 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(Cl)cc1 ZINC000103236076 562818788 /nfs/dbraw/zinc/81/87/88/562818788.db2.gz XREINAJFMKFZGM-SANMLTNESA-N -2 3 543.896 5.221 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1Br ZINC000103236062 562818800 /nfs/dbraw/zinc/81/88/00/562818800.db2.gz BZQYJYBVVMPXAL-AREMUKBSSA-N -2 3 588.347 5.330 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(Br)cc1 ZINC000103236052 562818833 /nfs/dbraw/zinc/81/88/33/562818833.db2.gz ODPNGIXKTWKIRQ-SANMLTNESA-N -2 3 588.347 5.330 1 10 KKCFHL CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1cc(Sc2ncnc3nc[n-]c32)c([O-])c2ccccc12 ZINC000103267397 562822418 /nfs/dbraw/zinc/82/24/18/562822418.db2.gz IMPCCMCFUGDOMS-UHFFFAOYSA-N -3 3 542.646 5.383 1 10 KKCFHL O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c([O-])c(C[N@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1[O-] ZINC000028861952 561971793 /nfs/dbraw/zinc/97/17/93/561971793.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N -2 3 540.616 5.169 1 10 KKCFHL O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c([O-])c(C[N@@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1[O-] ZINC000028861952 561971794 /nfs/dbraw/zinc/97/17/94/561971794.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N -2 3 540.616 5.169 1 10 KKCFHL Cc1c(C)c([N-]S(=O)(=O)c2cccc(Br)c2)c(C)c(C)c1[N-]S(=O)(=O)c1cccc(Br)c1 ZINC000049872207 562689830 /nfs/dbraw/zinc/68/98/30/562689830.db2.gz PBBXEKCISYHXBY-UHFFFAOYSA-N -2 3 602.370 6.047 1 10 KKCFHL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)[N-]c6cc(C)on6)cc5)c4c3)cc2)no1 ZINC000082187175 562742521 /nfs/dbraw/zinc/74/25/21/562742521.db2.gz BOKFOSCRZVJNCJ-UHFFFAOYSA-N -2 3 709.766 6.578 1 10 KKCFHL O=S(=O)([N-]c1cc(Sc2nnn[n-]2)c([O-])c2ccccc12)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000084758024 562752513 /nfs/dbraw/zinc/75/25/13/562752513.db2.gz IASITONWFCUFKK-UHFFFAOYSA-N -3 3 543.552 5.696 1 10 KKCFHL CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4[N-]S(=O)(=O)c4cc(Cl)cc(Cl)c4[O-])cc3)sc2c1 ZINC000095542266 562756591 /nfs/dbraw/zinc/75/65/91/562756591.db2.gz LDOGMBNDABKFAA-UHFFFAOYSA-N -2 3 715.489 9.219 1 10 KKCFHL COc1cc2c(c([O-])c1[C@H](C[C@@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000095615737 562787487 /nfs/dbraw/zinc/78/74/87/562787487.db2.gz NJNLSHFEGBVWNG-GTOYXRPOSA-N -3 3 786.962 10.808 1 10 KKCFHL COc1cc2c(c([O-])c1[C@H](C[C@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000095615739 562787509 /nfs/dbraw/zinc/78/75/09/562787509.db2.gz NJNLSHFEGBVWNG-GOHVIOFYSA-N -3 3 786.962 10.808 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1Cl ZINC000103236088 562818818 /nfs/dbraw/zinc/81/88/18/562818818.db2.gz QUPLOXUNVLUZKY-SANMLTNESA-N -2 3 543.896 5.221 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCc4ccc(CNC(=O)c5cc([O-])c6c(c5)C(=O)c5cccc([O-])c5C6=O)cc4)c3[C@@H](C1)C2 ZINC000169306611 562853610 /nfs/dbraw/zinc/85/36/10/562853610.db2.gz BMUWOXBZGNXOSU-RPWUZVMVSA-N -2 3 670.165 7.613 1 10 KKCFHL [O-]c1c(O)cc(Cc2cc(O)c([O-])c(Br)c2Br)c(Br)c1Br ZINC000028979748 561988259 /nfs/dbraw/zinc/98/82/59/561988259.db2.gz WIAKRAUTQVUHHL-UHFFFAOYSA-N -2 3 547.819 5.150 1 10 in-vivo KKCFHL COC(=O)CCCN(Cc1cc(O)c([O-])c(Br)c1Br)C(=O)NCc1cc(O)c([O-])c(Br)c1Br ZINC000049908023 562693420 /nfs/dbraw/zinc/69/34/20/562693420.db2.gz BANXGRRNHYDBBM-UHFFFAOYSA-N -2 3 720.003 5.224 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1c2ccccc2cc2ccccc21 ZINC000103236048 562818773 /nfs/dbraw/zinc/81/87/73/562818773.db2.gz KCCHUYDBXIMNPM-UMSFTDKQSA-N -2 3 609.571 6.874 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1c2ccccc2cc2ccccc21 ZINC000103236050 562818815 /nfs/dbraw/zinc/81/88/15/562818815.db2.gz KCCHUYDBXIMNPM-UUWRZZSWSA-N -2 3 609.571 6.874 1 10 KKCFHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(Sc3ncnc4nc[n-]c43)c([O-])c3ccccc23)cc1 ZINC000103267376 562822400 /nfs/dbraw/zinc/82/24/00/562822400.db2.gz IJDXTLPHQZHCEW-UHFFFAOYSA-N -3 3 505.625 5.461 1 10 KKCFHL O=S(=O)([N-]c1cc(Sc2ncnc3nc[n-]c32)c([O-])c2ccccc12)c1ccc(-c2ccccc2)cc1 ZINC000103267399 562822432 /nfs/dbraw/zinc/82/24/32/562822432.db2.gz UCLRPAKBFDLSTO-UHFFFAOYSA-N -3 3 525.615 5.831 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169312139 562855286 /nfs/dbraw/zinc/85/52/86/562855286.db2.gz HVTMTNROSRDITI-RTWAWAEBSA-N -2 3 636.148 7.083 1 10 KKCFHL [O-]c1c(O)c(Br)c(Cc2c(Br)c(O)c([O-])c(Br)c2Br)c(Br)c1Br ZINC000028707385 561949954 /nfs/dbraw/zinc/94/99/54/561949954.db2.gz AMKNSMNMEAMKDN-UHFFFAOYSA-N -2 3 705.611 6.675 1 10 KKCFHL [O-]c1c(O)c(Br)c(Cc2c(Br)c([O-])c(O)c(Br)c2Br)c(Br)c1Br ZINC000028707385 561949955 /nfs/dbraw/zinc/94/99/55/561949955.db2.gz AMKNSMNMEAMKDN-UHFFFAOYSA-N -2 3 705.611 6.675 1 10 KKCFHL [O-]c1c(O)cc(COCc2cc(O)c([O-])c(Br)c2Br)c(Br)c1Br ZINC000049878235 562690540 /nfs/dbraw/zinc/69/05/40/562690540.db2.gz NVINDBOUFPDPNZ-UHFFFAOYSA-N -2 3 577.845 5.276 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(Cl)c1 ZINC000103236084 562818824 /nfs/dbraw/zinc/81/88/24/562818824.db2.gz JTZKFJUKTHLBQW-AREMUKBSSA-N -2 3 543.896 5.221 1 10 KKCFHL O=S(=O)([N-]c1cc(Sc2ncnc3nc[n-]c32)c([O-])c2ccccc12)c1ccc(C(F)(F)F)cc1 ZINC000103267391 562822451 /nfs/dbraw/zinc/82/24/51/562822451.db2.gz HJPDXFIHCYPEKU-UHFFFAOYSA-N -3 3 517.514 5.183 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582802 562845608 /nfs/dbraw/zinc/84/56/08/562845608.db2.gz LBYWFXUQVRPBRJ-LUPQGNFSSA-N -2 3 675.120 6.565 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169312149 562855258 /nfs/dbraw/zinc/85/52/58/562855258.db2.gz WJBROIRUZGVQPY-PKTZIBPZSA-N -2 3 664.202 7.863 1 10 KKCFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6ccc(O)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1O ZINC000095615082 562787059 /nfs/dbraw/zinc/78/70/59/562787059.db2.gz PBFMJGXKKDPAAX-UHFFFAOYSA-N -4 3 742.744 6.046 1 10 KKCFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(O)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1O ZINC000095615082 562787060 /nfs/dbraw/zinc/78/70/60/562787060.db2.gz PBFMJGXKKDPAAX-UHFFFAOYSA-N -3 3 742.744 6.046 1 10 KKCFHL CCCCOCc1cc(O)c([O-])c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000096929414 562803045 /nfs/dbraw/zinc/80/30/45/562803045.db2.gz CINAPDHASDEDBY-UHFFFAOYSA-N -2 3 555.057 5.704 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582193 562845543 /nfs/dbraw/zinc/84/55/43/562845543.db2.gz HBJGTQYHMVWZCN-LUPQGNFSSA-N -2 3 691.575 7.080 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169312153 562855254 /nfs/dbraw/zinc/85/52/54/562855254.db2.gz SRHFLJYMGNBGDH-RPWUZVMVSA-N -2 3 678.229 8.253 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169312157 562855290 /nfs/dbraw/zinc/85/52/90/562855290.db2.gz VZYCFKMNVCPCHV-RPBOFIJWSA-N -2 3 692.256 8.643 1 10 KKCFHL Cc1c([O-])c(CNCC(=O)OCc2ccccc2)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)[O-])c(O)c3C)c(O)c2C)c1O ZINC000473234905 562904543 /nfs/dbraw/zinc/90/45/43/562904543.db2.gz FWXIKWJMVSCPNM-UHFFFAOYSA-N -2 3 715.752 5.946 1 10 KKCFHL Cc1cc([O-])c2c(=O)c3c([O-])c([C@@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c87)c65 ZINC000085637240 571786449 /nfs/dbraw/zinc/78/64/49/571786449.db2.gz ROFJUMITFMRBRF-HOTGVXAUSA-N -3 3 670.718 6.710 1 10 endogenous,in-man KKCFHL Cc1c(C)c([N-]S(=O)(=O)c2cccc(Cl)c2)c(C)c(C)c1[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000040950922 562086049 /nfs/dbraw/zinc/08/60/49/562086049.db2.gz DYVZGPZJBBGAES-UHFFFAOYSA-N -2 3 513.468 5.829 1 10 KKCFHL Cc1c(C)c([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c(C)c1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000049878475 562690608 /nfs/dbraw/zinc/69/06/08/562690608.db2.gz AHKWJFNRXIAYGM-UHFFFAOYSA-N -2 3 582.358 7.135 1 10 KKCFHL COc1c(=O)c2c([O-])c3c(CC=C(C)C)c(CC=C(C)C)c([O-])c(O)c3oc-2c(CC=C(C)C)c1OC ZINC000084690339 562749569 /nfs/dbraw/zinc/74/95/69/562749569.db2.gz IQNPUQHPYVLXPC-UHFFFAOYSA-N -2 3 508.611 6.606 1 10 KKCFHL [O-]c1c(O)c(Br)c(Br)c(CCc2c(Br)c([O-])c(O)c(Br)c2Br)c1Br ZINC000095543846 562757475 /nfs/dbraw/zinc/75/74/75/562757475.db2.gz BZEYCLLGAOYHSK-UHFFFAOYSA-N -2 3 719.638 6.869 1 10 KKCFHL CC(C)COCc1cc(O)c([O-])c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000096270787 562793386 /nfs/dbraw/zinc/79/33/86/562793386.db2.gz ATNLLYCUBYIKDJ-UHFFFAOYSA-N -2 3 555.057 5.560 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582807 562845626 /nfs/dbraw/zinc/84/56/26/562845626.db2.gz LBYWFXUQVRPBRJ-WLMPYFOXSA-N -2 3 675.120 6.565 1 10 KKCFHL [O-]c1ccc(Br)cc1-c1nc2ccc(Cl)cc2nc1-c1cc(Br)ccc1[O-] ZINC000045202841 562659254 /nfs/dbraw/zinc/65/92/54/562659254.db2.gz KAVDHLBRFXWKRH-UHFFFAOYSA-N -2 3 506.581 6.553 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1Br ZINC000103236059 562818830 /nfs/dbraw/zinc/81/88/30/562818830.db2.gz BZQYJYBVVMPXAL-SANMLTNESA-N -2 3 588.347 5.330 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582197 562845522 /nfs/dbraw/zinc/84/55/22/562845522.db2.gz HBJGTQYHMVWZCN-IIZRLQMASA-N -2 3 691.575 7.080 1 10 KKCFHL Cc1cc([O-])c2c(=O)c3c([O-])c([C@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c87)c65 ZINC000085637247 571786389 /nfs/dbraw/zinc/78/63/89/571786389.db2.gz ROFJUMITFMRBRF-HZPDHXFCSA-N -3 3 670.718 6.710 1 10 endogenous,in-man KKCFHL CC(C)=CCCc1cc(O)c2oc3c(CCC=C(C)C)c([O-])c(O)c(CCC=C(C)C)c3c([O-])c-2c1=O ZINC000095485977 560061986 /nfs/dbraw/zinc/06/19/86/560061986.db2.gz ORELPBPUTNTOIF-UHFFFAOYSA-N -2 3 506.639 7.465 1 10 biogenic,in-vitro KKCFHL CCCOCc1cc(O)c([O-])c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000096270788 562793397 /nfs/dbraw/zinc/79/33/97/562793397.db2.gz MELDVKZTKCUOTK-UHFFFAOYSA-N -2 3 541.030 5.314 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc2ccccc2c1 ZINC000103236108 562818809 /nfs/dbraw/zinc/81/88/09/562818809.db2.gz IUOGATBTMQZXQZ-SSEXGKCCSA-N -2 3 559.511 5.721 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169312144 562855264 /nfs/dbraw/zinc/85/52/64/562855264.db2.gz UTKHPWKBTQSDGT-YADHBBJMSA-N -2 3 650.175 7.473 1 10 KKCFHL CC(C)=CCc1c([O-])cc([O-])c2c(=O)c(O)c(-c3cc(O)c(O)c(CC=C(C)C)c3CC=C(C)C)oc12 ZINC000014648823 561739816 /nfs/dbraw/zinc/73/98/16/561739816.db2.gz XYNNBNIJZARIJF-UHFFFAOYSA-N -2 3 506.595 6.514 1 10 KKCFHL CC(C)=CCc1c([O-])cc([O-])c2c(=O)c(O)c(-c3cc(O)c([O-])c(CC=C(C)C)c3CC=C(C)C)oc12 ZINC000014648823 561739818 /nfs/dbraw/zinc/73/98/18/561739818.db2.gz XYNNBNIJZARIJF-UHFFFAOYSA-N -3 3 506.595 6.514 1 10 KKCFHL [O-]c1c(O)cc(Cc2c(Br)c(O)c([O-])c(Br)c2Br)c(Br)c1Br ZINC000049867365 562689435 /nfs/dbraw/zinc/68/94/35/562689435.db2.gz OJJOVASDQBDLEH-UHFFFAOYSA-N -2 3 626.715 5.912 1 10 KKCFHL [O-]c1c(O)cc(Cc2c(Br)c([O-])c(O)c(Br)c2Br)c(Br)c1Br ZINC000049867365 562689436 /nfs/dbraw/zinc/68/94/36/562689436.db2.gz OJJOVASDQBDLEH-UHFFFAOYSA-N -2 3 626.715 5.912 1 10 KKCFHL COCc1c(Br)c(Br)c([O-])c(O)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000049867533 562689545 /nfs/dbraw/zinc/68/95/45/562689545.db2.gz QWSVGLPQWGUHDB-UHFFFAOYSA-N -2 3 591.872 5.296 1 10 KKCFHL Cc1c(C)c([N-]S(=O)(=O)c2ccc(Br)cc2)c(C)c(C)c1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000049872208 562689854 /nfs/dbraw/zinc/68/98/54/562689854.db2.gz IJGUUSUQXJIQDB-UHFFFAOYSA-N -2 3 602.370 6.047 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(Cl)c1 ZINC000103236083 562818770 /nfs/dbraw/zinc/81/87/70/562818770.db2.gz JTZKFJUKTHLBQW-SANMLTNESA-N -2 3 543.896 5.221 1 10 KKCFHL O=C([O-])CSc1cc([N-]S(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1[O-] ZINC000169348346 562862144 /nfs/dbraw/zinc/86/21/44/562862144.db2.gz KLSYTKGODWWAFP-UHFFFAOYSA-N -3 3 501.532 5.468 1 10 KKCFHL CC(C)=CCC/C(C)=C/Cc1c([O-])c(CC=C(C)C)c([O-])c2c(=O)c(CC=C(C)C)c(-c3cc(O)c(O)cc3O)oc12 ZINC000299869551 562895352 /nfs/dbraw/zinc/89/53/52/562895352.db2.gz UYSRUJGUWGNLEQ-LPYMAVHISA-N -2 3 574.714 8.241 1 10 KKCFHL Cc1c(C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C)c(C)c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000040938022 562085424 /nfs/dbraw/zinc/08/54/24/562085424.db2.gz IGXSKWRNDSMIJI-UHFFFAOYSA-N -2 3 513.468 5.829 1 10 KKCFHL O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCOC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC000084757261 562752374 /nfs/dbraw/zinc/75/23/74/562752374.db2.gz PQQZOIJWUFQEAC-UHFFFAOYSA-N -2 3 606.414 5.866 1 10 KKCFHL COc1cc2c(c([O-])c1[C@@H](C[C@@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000095615736 562787495 /nfs/dbraw/zinc/78/74/95/562787495.db2.gz NJNLSHFEGBVWNG-HASYGHQUSA-N -3 3 786.962 10.808 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(Cl)cc1 ZINC000103236080 562818776 /nfs/dbraw/zinc/81/87/76/562818776.db2.gz XREINAJFMKFZGM-AREMUKBSSA-N -2 3 543.896 5.221 1 10 KKCFHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NNc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)[N-]c6ncccn6)cc5)cccc43)cc2)n1 ZINC000095551996 562760568 /nfs/dbraw/zinc/76/05/68/562760568.db2.gz VIWHMVITZOPMDO-UHFFFAOYSA-N -2 3 746.835 5.878 1 10 KKCFHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NN=c3c4ccccc4[nH]c4c(C(=O)Nc5ccc(S(=O)(=O)[N-]c6ncccn6)cc5)cccc43)cc2)n1 ZINC000095551996 562760569 /nfs/dbraw/zinc/76/05/69/562760569.db2.gz VIWHMVITZOPMDO-UHFFFAOYSA-N -2 3 746.835 5.878 1 10 KKCFHL COc1c(Cl)c(C)c(Cl)c([O-])c1[C@H]1c2c(c([O-])cc(O)c2CC=C(C)C)C(=O)N1Cc1ccccc1 ZINC000096917827 562801321 /nfs/dbraw/zinc/80/13/21/562801321.db2.gz CNXKOLSZLSRONU-RUZDIDTESA-N -2 3 528.432 6.681 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc2ccccc2c1 ZINC000103236106 562818812 /nfs/dbraw/zinc/81/88/12/562818812.db2.gz IUOGATBTMQZXQZ-PMERELPUSA-N -2 3 559.511 5.721 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582200 562845546 /nfs/dbraw/zinc/84/55/46/562845546.db2.gz HBJGTQYHMVWZCN-WLMPYFOXSA-N -2 3 691.575 7.080 1 10 KKCFHL CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc(-c3cc(O)c(O)cc3O)c(CC=C(C)C)c(=O)c2c1[O-] ZINC000238756471 562881195 /nfs/dbraw/zinc/88/11/95/562881195.db2.gz ROZLRDFWASSJFO-UHFFFAOYSA-N -2 3 506.595 6.514 1 10 KKCFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[O-])cc5c4)cc3c2)ccc1O ZINC000044308350 562654284 /nfs/dbraw/zinc/65/42/84/562654284.db2.gz ONKHPXKKJXSYGZ-UHFFFAOYSA-N -3 3 607.622 5.088 1 10 KKCFHL COc1c(Cl)c(C)c(Cl)c([O-])c1[C@@H]1c2c(c([O-])cc(O)c2CC=C(C)C)C(=O)N1Cc1ccccc1 ZINC000096917825 562801353 /nfs/dbraw/zinc/80/13/53/562801353.db2.gz CNXKOLSZLSRONU-VWLOTQADSA-N -2 3 528.432 6.681 1 10 KKCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(Br)c1 ZINC000103236064 562818803 /nfs/dbraw/zinc/81/88/03/562818803.db2.gz ULBQQRQQOTUHNQ-SANMLTNESA-N -2 3 588.347 5.330 1 10 KKCFHL COc1ccc(N2CCN(C(=O)/C=C/c3noc(-c4cc(Cl)c([O-])cc4[O-])c3-c3ccc(O)cc3)CC2)cc1 ZINC000299828736 562884587 /nfs/dbraw/zinc/88/45/87/562884587.db2.gz HBNCYAPMSNHKGC-ZHACJKMWSA-N -2 3 547.995 5.149 1 10 KKCFHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccc(C(F)(F)F)cc1 ZINC000473154721 562902254 /nfs/dbraw/zinc/90/22/54/562902254.db2.gz KTRFBGBUXAUZNU-UHFFFAOYSA-N -2 3 574.524 6.479 1 10 KKCFHL COc1cc2c(c([O-])c1[C@@H](CC(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000049841248 562688136 /nfs/dbraw/zinc/68/81/36/562688136.db2.gz RVMDRFGVGIPJRT-RBXKPUFLSA-N -3 3 718.843 9.082 1 10 KKCFHL CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1-c1oc2c(CC=C(C)C)c([O-])cc([O-])c2c(=O)c1O ZINC000072176259 562731542 /nfs/dbraw/zinc/73/15/42/562731542.db2.gz MQNQGTVUMGNSEG-VCHYOVAHSA-N -2 3 506.595 6.732 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1Cl ZINC000103236089 562818821 /nfs/dbraw/zinc/81/88/21/562818821.db2.gz QUPLOXUNVLUZKY-AREMUKBSSA-N -2 3 543.896 5.221 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169306607 562853588 /nfs/dbraw/zinc/85/35/88/562853588.db2.gz CTMZZPSVNCEBPA-SXOMAYOGSA-N -2 3 720.310 9.424 1 10 KKCFHL CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@@H](C1)C2 ZINC000169306601 562853591 /nfs/dbraw/zinc/85/35/91/562853591.db2.gz DYSVHEIIYHZJGH-FTJBHMTQSA-N -2 3 706.283 9.034 1 10 KKCFHL COc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1 ZINC000473154693 562902242 /nfs/dbraw/zinc/90/22/42/562902242.db2.gz KKIIXVXWIAXOEQ-UHFFFAOYSA-N -2 3 536.553 5.469 1 10 KKCFHL COC(=O)[C@@H](NCc1cc2ccccc2c(-c2c([O-])c(CN[C@H](C(=O)OC)C(C)C)cc3ccccc32)c1[O-])C(C)C ZINC000028861956 561971808 /nfs/dbraw/zinc/97/18/08/561971808.db2.gz HOTJVCIZZQAYQZ-KYJUHHDHSA-N -2 3 572.702 5.646 1 10 KKCFHL Cc1cc(=NCCN=c2cc(C)c3c(o2)C(=N[N-]c2ccccn2)C(=O)C=C3)oc2c1C=CC(=O)C2=N[N-]c1ccccn1 ZINC000098083962 562805577 /nfs/dbraw/zinc/80/55/77/562805577.db2.gz ORDZMERTHMFYIT-HKTOSYHJSA-N -2 3 586.612 7.329 1 10 KKCFHL O=S(=O)([N-]c1cc(Sc2ncnc3nc[n-]c32)c([O-])c2ccccc12)c1c(Cl)cccc1Cl ZINC000103267389 562822361 /nfs/dbraw/zinc/82/23/61/562822361.db2.gz OTRNTLARBMKUAD-UHFFFAOYSA-N -3 3 518.407 5.471 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582190 562845551 /nfs/dbraw/zinc/84/55/51/562845551.db2.gz HBJGTQYHMVWZCN-DBLACVQGSA-N -2 3 691.575 7.080 1 10 KKCFHL CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc([O-])c5c(c4)C(=O)c4cccc([O-])c4C5=O)c3[C@H](C1)C2 ZINC000169312158 562855271 /nfs/dbraw/zinc/85/52/71/562855271.db2.gz VZYCFKMNVCPCHV-LOSJGSFVSA-N -2 3 692.256 8.643 1 10 KKCFHL COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccc(OC)cc4)CC3)noc2-c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000299829715 562884955 /nfs/dbraw/zinc/88/49/55/562884955.db2.gz HWNXAJFCFCOXRG-VAWYXSNFSA-N -2 3 562.022 5.452 1 10 KKCFHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)c1cccc(C(F)(F)F)c1 ZINC000473153338 562901947 /nfs/dbraw/zinc/90/19/47/562901947.db2.gz ANLICNXTTKOSON-UHFFFAOYSA-N -2 3 574.524 6.479 1 10 KKCFHL COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(CN3CCC(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)CC3)c1O2 ZINC000027077182 561834353 /nfs/dbraw/zinc/83/43/53/561834353.db2.gz ZOSLKGILICGSGV-BUVJYCSZSA-N -2 3 638.758 5.599 1 10 KKCFHL O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2[O-])SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000044387754 562656201 /nfs/dbraw/zinc/65/62/01/562656201.db2.gz HFUNWZRIPRAKGO-WZUFQYTHSA-N -2 3 555.191 6.047 1 10 KKCFHL Cc1c(C)c([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C)c(C)c1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000049878477 562690627 /nfs/dbraw/zinc/69/06/27/562690627.db2.gz JJQRRTUBQHWNOZ-UHFFFAOYSA-N -2 3 582.358 7.135 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582805 562845629 /nfs/dbraw/zinc/84/56/29/562845629.db2.gz LBYWFXUQVRPBRJ-IIZRLQMASA-N -2 3 675.120 6.565 1 10 KKCFHL [O-]c1c(O)c(Br)c(COCc2c(Br)c(O)c([O-])c(Br)c2Br)c(Br)c1Br ZINC000095607290 562782700 /nfs/dbraw/zinc/78/27/00/562782700.db2.gz BRLKFLGNILMDCZ-UHFFFAOYSA-N -2 3 735.637 6.801 1 10 KKCFHL [O-]c1c(O)c(Br)c(COCc2c(Br)c([O-])c(O)c(Br)c2Br)c(Br)c1Br ZINC000095607290 562782701 /nfs/dbraw/zinc/78/27/01/562782701.db2.gz BRLKFLGNILMDCZ-UHFFFAOYSA-N -2 3 735.637 6.801 1 10 KKCFHL COc1cc2c(c([O-])c1[C@@H](C[C@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c([O-])cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000095615738 562787499 /nfs/dbraw/zinc/78/74/99/562787499.db2.gz NJNLSHFEGBVWNG-GTAZDJJDSA-N -3 3 786.962 10.808 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(Br)c1 ZINC000103236066 562818791 /nfs/dbraw/zinc/81/87/91/562818791.db2.gz ULBQQRQQOTUHNQ-AREMUKBSSA-N -2 3 588.347 5.330 1 10 KKCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(Br)cc1 ZINC000103236055 562818836 /nfs/dbraw/zinc/81/88/36/562818836.db2.gz ODPNGIXKTWKIRQ-AREMUKBSSA-N -2 3 588.347 5.330 1 10 KKCFHL Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3ccc([O-])c(Cl)c3[O-])NC1=O)O2 ZINC000150582798 562845619 /nfs/dbraw/zinc/84/56/19/562845619.db2.gz LBYWFXUQVRPBRJ-DBLACVQGSA-N -2 3 675.120 6.565 1 10 KKCFHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccccc1 ZINC000473152190 562901801 /nfs/dbraw/zinc/90/18/01/562901801.db2.gz SOZPKXNAMRQHOY-UHFFFAOYSA-N -2 3 506.527 5.460 1 10 KKCFHL