smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1cccc(Cl)c1CN1CC[C@@H]1C(F)F ZINC000895431026 583670222 /nfs/dbraw/zinc/67/02/22/583670222.db2.gz JNNPCWNYNPCVAB-SECBINFHSA-N -1 1 247.672 2.885 20 10 BFCDMM [O-]c1cccc(Cl)c1CN1CC[C@H]1C(F)F ZINC000895431027 583670335 /nfs/dbraw/zinc/67/03/35/583670335.db2.gz JNNPCWNYNPCVAB-VIFPVBQESA-N -1 1 247.672 2.885 20 10 BFCDMM CN(Cc1ccccn1)Cc1cc(F)ccc1O ZINC000757889368 585346274 /nfs/dbraw/zinc/34/62/74/585346274.db2.gz HMIVKTJZJZYMJZ-UHFFFAOYSA-N -1 1 246.285 2.558 20 10 BFCDMM C[C@@H]1CC[N@@H+](Cc2cc(F)ccc2O)C[C@@H]1F ZINC000779151256 585745869 /nfs/dbraw/zinc/74/58/69/585745869.db2.gz WCOKPFWKJOUDKG-SKDRFNHKSA-N -1 1 241.281 2.711 20 10 BFCDMM [O-]c1c(F)cc(Cl)cc1CN1CC=CC1 ZINC001237619434 979951641 /nfs/dbraw/zinc/95/16/41/979951641.db2.gz OBUGFXOWRXYGST-UHFFFAOYSA-N -1 1 227.666 2.557 20 10 BFCDMM CN(Cc1cccc(F)c1[O-])CC(F)(F)F ZINC000165415067 968893898 /nfs/dbraw/zinc/89/38/98/968893898.db2.gz WFARWEIJEATEOC-UHFFFAOYSA-N -1 1 237.196 2.525 20 10 BFCDMM C[C@@H]1CCN1Cc1cc(F)cc(Cl)c1[O-] ZINC001237808515 980057275 /nfs/dbraw/zinc/05/72/75/980057275.db2.gz TVMCNRGKYYYICB-SSDOTTSWSA-N -1 1 229.682 2.779 20 10 BFCDMM C[C@]1(F)CCCN(Cc2cc(F)ccc2O)C1 ZINC000295948717 386112081 /nfs/dbraw/zinc/11/20/81/386112081.db2.gz GYJPTWMAYWIGGY-ZDUSSCGKSA-N -1 1 241.281 2.855 20 10 BFCDMM CCN(Cc1cccc(F)c1[O-])CC(F)F ZINC000273510681 389041120 /nfs/dbraw/zinc/04/11/20/389041120.db2.gz QWDDGDRGSIKTNE-UHFFFAOYSA-N -1 1 233.233 2.618 20 10 BFCDMM Cc1occc1C[N@H+]1Cc2cccc(O)c2C1 ZINC000877702729 590396086 /nfs/dbraw/zinc/39/60/86/590396086.db2.gz FOHPHHLLTXVORA-UHFFFAOYSA-N -1 1 229.279 2.809 20 10 BFCDMM C[C@H](NCC(C)(F)F)c1c([O-])cccc1F ZINC000886615548 592276358 /nfs/dbraw/zinc/27/63/58/592276358.db2.gz IUWNGTCFNGKPGN-ZETCQYMHSA-N -1 1 233.233 2.837 20 10 BFCDMM [O-]c1ccc(F)c(Cl)c1CN1CCCCO1 ZINC001237122767 979821336 /nfs/dbraw/zinc/82/13/36/979821336.db2.gz YKYABIXRABSHBK-UHFFFAOYSA-N -1 1 245.681 2.712 20 10 BFCDMM [O-]c1c(Cl)cccc1CN1CC[C@@H](F)C1 ZINC000689864957 960296755 /nfs/dbraw/zinc/29/67/55/960296755.db2.gz WNOWACAJNJUSDD-SECBINFHSA-N -1 1 229.682 2.589 20 10 BFCDMM C[C@@H]1C[C@H](F)CN1Cc1cc(F)c(F)cc1[O-] ZINC001142508511 961464681 /nfs/dbraw/zinc/46/46/81/961464681.db2.gz BINDNKCIOGEOEE-APPZFPTMSA-N -1 1 245.244 2.603 20 10 BFCDMM [O-]c1ccc(Cl)c(F)c1CNc1ccon1 ZINC000191518280 985587100 /nfs/dbraw/zinc/58/71/00/985587100.db2.gz CRYMZLFTPXAWNH-UHFFFAOYSA-N -1 1 242.637 2.785 20 10 BFCDMM CC(C)CC(=O)NCc1cccc(Cl)c1[O-] ZINC000890758856 582536980 /nfs/dbraw/zinc/53/69/80/582536980.db2.gz YHORXUITMNZQMF-UHFFFAOYSA-N -1 1 241.718 2.708 20 10 BFCDMM CCC1(C)CN(Cc2ccc(F)c(F)c2[O-])C1 ZINC000877581933 590365463 /nfs/dbraw/zinc/36/54/63/590365463.db2.gz ABXMSBDDLWXYJH-UHFFFAOYSA-N -1 1 241.281 2.902 20 10 BFCDMM C[C@@H](NCC(C)(F)F)c1ccc(F)cc1[O-] ZINC000378859716 712363729 /nfs/dbraw/zinc/36/37/29/712363729.db2.gz NSZKQPKBTDLCFN-SSDOTTSWSA-N -1 1 233.233 2.837 20 10 BFCDMM Nc1ccc(Nc2cc(F)c([O-])cc2F)cc1 ZINC001215573069 958204993 /nfs/dbraw/zinc/20/49/93/958204993.db2.gz ACHJNVOPTJJCMN-UHFFFAOYSA-N -1 1 236.221 2.996 20 10 BFCDMM C[C@@H]1C[C@H](F)CN1Cc1c([O-])ccc(F)c1F ZINC001233332170 978566393 /nfs/dbraw/zinc/56/63/93/978566393.db2.gz BESULUWRBXQRIR-SFYZADRCSA-N -1 1 245.244 2.603 20 10 BFCDMM [O-]c1cc(Cl)c(F)cc1CN1CCCCO1 ZINC001237935220 980114486 /nfs/dbraw/zinc/11/44/86/980114486.db2.gz RVDPGVHUQQXUQQ-UHFFFAOYSA-N -1 1 245.681 2.712 20 10 BFCDMM CN(Cc1c([O-])cccc1F)CC(F)(F)F ZINC001137831995 990855639 /nfs/dbraw/zinc/85/56/39/990855639.db2.gz WBRPXILRYLMOCA-UHFFFAOYSA-N -1 1 237.196 2.525 20 10 BFCDMM [O-]c1cccc(F)c1CN1CCCC(F)(F)C1 ZINC001137831832 990856725 /nfs/dbraw/zinc/85/67/25/990856725.db2.gz PFMLXQDSOFBOPY-UHFFFAOYSA-N -1 1 245.244 2.762 20 10 BFCDMM C[C@H]1CC[N@@H+](Cc2cc(F)ccc2O)C[C@H]1F ZINC000779151253 585745683 /nfs/dbraw/zinc/74/56/83/585745683.db2.gz WCOKPFWKJOUDKG-JOYOIKCWSA-N -1 1 241.281 2.711 20 10 BFCDMM Cc1cccc(C=C2SC(=S)[N-]C2=O)c1C ZINC000108658541 588480721 /nfs/dbraw/zinc/48/07/21/588480721.db2.gz ZGYDPSVVIAGGJP-POHAHGRESA-N -1 1 249.360 2.792 20 10 BFCDMM CC(C)(NCc1cccc(F)c1[O-])C(F)F ZINC000309712266 632655819 /nfs/dbraw/zinc/65/58/19/632655819.db2.gz XMQZGYIDRPADGL-UHFFFAOYSA-N -1 1 233.233 2.665 20 10 BFCDMM Cc1cccc(C)c1C=C1SC(=S)[N-]C1=O ZINC000179319267 711797121 /nfs/dbraw/zinc/79/71/21/711797121.db2.gz ADCSVCYDAZANFG-POHAHGRESA-N -1 1 249.360 2.792 20 10 BFCDMM [O-]c1ccc(F)c(Cl)c1CN1CC[C@@H](F)C1 ZINC001237121828 979820905 /nfs/dbraw/zinc/82/09/05/979820905.db2.gz PSFSRFRKUBRRFV-SSDOTTSWSA-N -1 1 247.672 2.729 20 10 BFCDMM [O-]c1c(CN2CCCO2)cccc1C(F)(F)F ZINC001233416188 978598898 /nfs/dbraw/zinc/59/88/98/978598898.db2.gz YYKDUPVSALUFDE-UHFFFAOYSA-N -1 1 247.216 2.548 20 10 BFCDMM CC(=O)c1cc(O)c([O-])cc1O[C@H]1C=CCCC1 ZINC001234473361 978843761 /nfs/dbraw/zinc/84/37/61/978843761.db2.gz FJENRQAOCFVQCU-JTQLQIEISA-N -1 1 248.278 2.788 20 10 BFCDMM [O-]c1cc(Cl)ccc1CN1C[C@@H](F)[C@H](F)C1 ZINC001140462889 991644661 /nfs/dbraw/zinc/64/46/61/991644661.db2.gz NJWSJRUVLVBKQN-NXEZZACHSA-N -1 1 247.672 2.537 20 10 BFCDMM [O-]c1c(Cl)cccc1CN1CC(C(F)F)C1 ZINC000839141244 585094373 /nfs/dbraw/zinc/09/43/73/585094373.db2.gz NEJJVMWPEXOMPT-UHFFFAOYSA-N -1 1 247.672 2.743 20 10 BFCDMM C[C@H](NCC(C)(F)F)c1ccc(F)cc1[O-] ZINC000378859717 712363202 /nfs/dbraw/zinc/36/32/02/712363202.db2.gz NSZKQPKBTDLCFN-ZETCQYMHSA-N -1 1 233.233 2.837 20 10 BFCDMM C[C@@H]1C[C@@H](F)CN1Cc1cccc(Cl)c1[O-] ZINC001231909316 977791160 /nfs/dbraw/zinc/79/11/60/977791160.db2.gz IRVMICQNQAIGAL-PSASIEDQSA-N -1 1 243.709 2.978 20 10 BFCDMM [O-]c1cc(Cl)ccc1CN1CCCCO1 ZINC001140461859 958491822 /nfs/dbraw/zinc/49/18/22/958491822.db2.gz VYUZEJLHMUICJC-UHFFFAOYSA-N -1 1 227.691 2.573 20 10 BFCDMM CCCC(=O)c1cc(O)c([O-])cc1OC(C)C ZINC001233496226 978615374 /nfs/dbraw/zinc/61/53/74/978615374.db2.gz ZHJUQPHCUGQFSP-UHFFFAOYSA-N -1 1 238.283 2.868 20 10 BFCDMM CC(=O)c1cc(O)c([O-])cc1OC1CCCC1 ZINC001234473347 978843327 /nfs/dbraw/zinc/84/33/27/978843327.db2.gz DRCSRQJYTLPDSL-UHFFFAOYSA-N -1 1 236.267 2.622 20 10 BFCDMM [O-]c1cc(Cl)ccc1CN1C[C@@H](F)[C@@H](F)C1 ZINC001140462888 991643511 /nfs/dbraw/zinc/64/35/11/991643511.db2.gz NJWSJRUVLVBKQN-AOOOYVTPSA-N -1 1 247.672 2.537 20 10 BFCDMM Cc1nc(C[N@H+](C)Cc2ccccc2O)cs1 ZINC000076728973 384383635 /nfs/dbraw/zinc/38/36/35/384383635.db2.gz ZYJKFKSAUSIBAF-UHFFFAOYSA-N -1 1 248.351 2.789 20 10 BFCDMM CC1(C)CN(Cc2ccc(F)c(F)c2[O-])C1 ZINC000877717761 590399029 /nfs/dbraw/zinc/39/90/29/590399029.db2.gz PTJYAGRZPLWSKO-UHFFFAOYSA-N -1 1 227.254 2.512 20 10 BFCDMM C[C@@H](NC1(C(F)F)CC1)c1c([O-])cccc1F ZINC000886607135 592273617 /nfs/dbraw/zinc/27/36/17/592273617.db2.gz LMDBFPUVMTYJIU-SSDOTTSWSA-N -1 1 245.244 2.980 20 10 BFCDMM C[C@H](N[C@@H](C)C(F)F)c1c([O-])cccc1F ZINC000886651966 592290149 /nfs/dbraw/zinc/29/01/49/592290149.db2.gz WCKHBXBHJVUGRH-BQBZGAKWSA-N -1 1 233.233 2.836 20 10 BFCDMM CCCOC(=O)NCc1cccc(Cl)c1[O-] ZINC000908327357 638665360 /nfs/dbraw/zinc/66/53/60/638665360.db2.gz ICGPIARFMBPVQY-UHFFFAOYSA-N -1 1 243.690 2.682 20 10 BFCDMM CC[C@H](C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890757520 643343652 /nfs/dbraw/zinc/34/36/52/643343652.db2.gz GVPLZGMTLYEWIK-QMMMGPOBSA-N -1 1 241.718 2.708 20 10 BFCDMM [O-]c1cc(F)c(F)cc1CN1CCC=C(F)C1 ZINC001205340398 967551981 /nfs/dbraw/zinc/55/19/81/967551981.db2.gz DCERQCMZOOWGJI-UHFFFAOYSA-N -1 1 243.228 2.730 20 10 BFCDMM C/C=C(/C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890760660 582536919 /nfs/dbraw/zinc/53/69/19/582536919.db2.gz VGRSLJLGKPPMDV-BAQGIRSFSA-N -1 1 239.702 2.628 20 10 BFCDMM C[C@@H]1CC[N@@H+](Cc2cc(F)ccc2O)C[C@H]1F ZINC000779151249 585745928 /nfs/dbraw/zinc/74/59/28/585745928.db2.gz WCOKPFWKJOUDKG-BXKDBHETSA-N -1 1 241.281 2.711 20 10 BFCDMM [O-]c1ccc(F)c(F)c1CN1CCC[C@@H](F)C1 ZINC001233334724 965492404 /nfs/dbraw/zinc/49/24/04/965492404.db2.gz QWYGTODJSLLYTH-MRVPVSSYSA-N -1 1 245.244 2.604 20 10 BFCDMM C[C@@H]1CN(Cc2cccc(Cl)c2[O-])C[C@@H]1F ZINC001231909435 977789958 /nfs/dbraw/zinc/78/99/58/977789958.db2.gz NQAXASJJBBLNHC-KCJUWKMLSA-N -1 1 243.709 2.835 20 10 BFCDMM [O-]c1ccc(F)c(F)c1CN1CCC[C@@H]1CF ZINC001233336558 978567057 /nfs/dbraw/zinc/56/70/57/978567057.db2.gz PVQOTEXXZFWHEZ-MRVPVSSYSA-N -1 1 245.244 2.604 20 10 BFCDMM CCC[C@@H](C)Oc1cc([O-])c(O)cc1C(C)=O ZINC001234473115 978843238 /nfs/dbraw/zinc/84/32/38/978843238.db2.gz BTIMZWFQWODUSC-MRVPVSSYSA-N -1 1 238.283 2.868 20 10 BFCDMM [O-]c1cc(Cl)c(Cl)cc1CN1CCCO1 ZINC001236794983 979742366 /nfs/dbraw/zinc/74/23/66/979742366.db2.gz YWGKNORTMZMFFZ-UHFFFAOYSA-N -1 1 248.109 2.836 20 10 BFCDMM [O-]c1ccc(Cl)c(Cl)c1CN1CCCO1 ZINC001237078155 979813670 /nfs/dbraw/zinc/81/36/70/979813670.db2.gz ONPGFAPIYBUJOM-UHFFFAOYSA-N -1 1 248.109 2.836 20 10 BFCDMM Cc1cc(NCc2cccc(Cl)c2[O-])ncn1 ZINC001458702867 985345869 /nfs/dbraw/zinc/34/58/69/985345869.db2.gz UZRFECKQPVCWJE-UHFFFAOYSA-N -1 1 249.701 2.756 20 10 BFCDMM CC1(C)CN(Cc2c(F)ccc(F)c2[O-])C1 ZINC001139683373 987399354 /nfs/dbraw/zinc/39/93/54/987399354.db2.gz CQSCECDUXDPNJR-UHFFFAOYSA-N -1 1 227.254 2.512 20 10 BFCDMM C[C@H](NCc1cccc(F)c1[O-])C(F)(F)F ZINC000290125798 398180273 /nfs/dbraw/zinc/18/02/73/398180273.db2.gz JFKMJQWXXUCWQV-LURJTMIESA-N -1 1 237.196 2.572 20 10 BFCDMM [O-]c1c(F)cccc1CN(CC(F)F)C1CC1 ZINC000272250690 188026501 /nfs/dbraw/zinc/02/65/01/188026501.db2.gz IHFAOGYZVPMNGQ-UHFFFAOYSA-N -1 1 245.244 2.761 20 10 BFCDMM C[C@H]1CC[N@@H+](Cc2cc(F)ccc2O)C[C@@H]1F ZINC000779151251 585745813 /nfs/dbraw/zinc/74/58/13/585745813.db2.gz WCOKPFWKJOUDKG-CABZTGNLSA-N -1 1 241.281 2.711 20 10 BFCDMM Cc1cccc(C=C2SC(=S)[N-]C2=O)c1C ZINC000255442014 631712691 /nfs/dbraw/zinc/71/26/91/631712691.db2.gz ZGYDPSVVIAGGJP-UXBLZVDNSA-N -1 1 249.360 2.792 20 10 BFCDMM [O-]c1c(F)cccc1CN1CCCC(F)(F)C1 ZINC000404930804 971185930 /nfs/dbraw/zinc/18/59/30/971185930.db2.gz JGYDWYIOIBWWHV-UHFFFAOYSA-N -1 1 245.244 2.762 20 10 BFCDMM C[C@@H]1C[C@@H](F)CN1Cc1c([O-])ccc(F)c1F ZINC001233331556 978560257 /nfs/dbraw/zinc/56/02/57/978560257.db2.gz BESULUWRBXQRIR-HTQZYQBOSA-N -1 1 245.244 2.603 20 10 BFCDMM CC(=O)c1cc(O)c([O-])cc1O[C@H](C)C(C)C ZINC001234474532 978843776 /nfs/dbraw/zinc/84/37/76/978843776.db2.gz SZPAMEOIRWQVHL-SECBINFHSA-N -1 1 238.283 2.724 20 10 BFCDMM [O-]c1cc(Cl)c(F)cc1CN1CC[C@@H](F)C1 ZINC001237934687 980115616 /nfs/dbraw/zinc/11/56/16/980115616.db2.gz MZDZSGPBOUBQDZ-MRVPVSSYSA-N -1 1 247.672 2.729 20 10 BFCDMM Cc1csc(C[N@@H+](C)Cc2ccccc2O)n1 ZINC000268678606 386678302 /nfs/dbraw/zinc/67/83/02/386678302.db2.gz NMHHVNOZZJEHAY-UHFFFAOYSA-N -1 1 248.351 2.789 20 10 BFCDMM C[C@H](NC1(C(F)F)CC1)c1ccc(F)cc1[O-] ZINC000800502104 586223709 /nfs/dbraw/zinc/22/37/09/586223709.db2.gz MNPRPLSXHODROB-ZETCQYMHSA-N -1 1 245.244 2.980 20 10 BFCDMM Cc1noc(C)c1C[N@H+](C)Cc1ccccc1O ZINC000109769565 588592194 /nfs/dbraw/zinc/59/21/94/588592194.db2.gz FUZJQIOMQGBMAE-UHFFFAOYSA-N -1 1 246.310 2.629 20 10 BFCDMM C[C@@H](N[C@@H](C)c1c([O-])cccc1F)C(F)F ZINC000886651967 592290591 /nfs/dbraw/zinc/29/05/91/592290591.db2.gz WCKHBXBHJVUGRH-NKWVEPMBSA-N -1 1 233.233 2.836 20 10 BFCDMM [O-]c1ccc(F)c(F)c1CN1CCC[C@H](F)C1 ZINC001233334725 965491539 /nfs/dbraw/zinc/49/15/39/965491539.db2.gz QWYGTODJSLLYTH-QMMMGPOBSA-N -1 1 245.244 2.604 20 10 BFCDMM CC(=O)c1cc(O)c([O-])cc1O[C@@H]1C=CCCC1 ZINC001234473362 978844388 /nfs/dbraw/zinc/84/43/88/978844388.db2.gz FJENRQAOCFVQCU-SNVBAGLBSA-N -1 1 248.278 2.788 20 10 BFCDMM CCC(CC)Oc1cc([O-])c(O)cc1C(C)=O ZINC001234473373 978844681 /nfs/dbraw/zinc/84/46/81/978844681.db2.gz FPIKMWVYOHXNPG-UHFFFAOYSA-N -1 1 238.283 2.868 20 10 BFCDMM C[C@@H](NC1(C(F)F)CC1)c1ccc(F)cc1[O-] ZINC000800502103 586223466 /nfs/dbraw/zinc/22/34/66/586223466.db2.gz MNPRPLSXHODROB-SSDOTTSWSA-N -1 1 245.244 2.980 20 10 BFCDMM CN(CCF)Cc1cc(Cl)cc(F)c1[O-] ZINC000816640013 586747137 /nfs/dbraw/zinc/74/71/37/586747137.db2.gz PJCWIVPBWCOMME-UHFFFAOYSA-N -1 1 235.661 2.586 20 10 BFCDMM CCCCC(=O)NCc1cccc(Cl)c1[O-] ZINC000890758412 643343098 /nfs/dbraw/zinc/34/30/98/643343098.db2.gz XBWYGHVGRUYNDE-UHFFFAOYSA-N -1 1 241.718 2.852 20 10 BFCDMM [O-]c1cc(Cl)ccc1N=c1cc[nH]cc1F ZINC001175199810 977305039 /nfs/dbraw/zinc/30/50/39/977305039.db2.gz YYNYAVXHWONTEM-UHFFFAOYSA-N -1 1 238.649 2.745 20 10 BFCDMM C[C@@H]1C[C@H](F)CN1Cc1cccc(Cl)c1[O-] ZINC001231909317 977794100 /nfs/dbraw/zinc/79/41/00/977794100.db2.gz IRVMICQNQAIGAL-SCZZXKLOSA-N -1 1 243.709 2.978 20 10 BFCDMM CCC[C@H](C)Oc1cc([O-])c(O)cc1C(C)=O ZINC001234473117 978845418 /nfs/dbraw/zinc/84/54/18/978845418.db2.gz BTIMZWFQWODUSC-QMMMGPOBSA-N -1 1 238.283 2.868 20 10 BFCDMM Cc1nocc1NCc1cc(F)cc(F)c1[O-] ZINC001474251862 987669038 /nfs/dbraw/zinc/66/90/38/987669038.db2.gz AFBWWTKABUTDFI-UHFFFAOYSA-N -1 1 240.209 2.579 20 10 BFCDMM [O-]c1c(F)cc(Cl)cc1CN1CC2(CC2)C1 ZINC000824534016 587274456 /nfs/dbraw/zinc/27/44/56/587274456.db2.gz XDMNOXUYCTWYCT-UHFFFAOYSA-N -1 1 241.693 2.781 20 10 BFCDMM C[C@@H](N[C@@H](C)C(F)F)c1c([O-])cccc1F ZINC000886651969 592291004 /nfs/dbraw/zinc/29/10/04/592291004.db2.gz WCKHBXBHJVUGRH-RQJHMYQMSA-N -1 1 233.233 2.836 20 10 BFCDMM [O-]c1cc(F)c(F)cc1CN1CCC(F)(F)C1 ZINC001142509005 964346906 /nfs/dbraw/zinc/34/69/06/964346906.db2.gz SRYKSHDVMHGKNB-UHFFFAOYSA-N -1 1 249.207 2.511 20 10 BFCDMM CC(=O)c1cc(O)c([O-])cc1O[C@@H](C)C(C)C ZINC001234474534 978844925 /nfs/dbraw/zinc/84/49/25/978844925.db2.gz SZPAMEOIRWQVHL-VIFPVBQESA-N -1 1 238.283 2.724 20 10 BFCDMM [O-]c1cccc(Cl)c1CN1CCCCO1 ZINC001140337870 991611854 /nfs/dbraw/zinc/61/18/54/991611854.db2.gz KFBHLFZLOGGFCQ-UHFFFAOYSA-N -1 1 227.691 2.573 20 10 BFCDMM CO[C@@H](C)C[N@@H+](C)Cc1c([O-])cccc1Cl ZINC000289969686 188210467 /nfs/dbraw/zinc/21/04/67/188210467.db2.gz ZIPTWDSQJKAEBW-VIFPVBQESA-N -1 1 243.734 2.512 20 10 BFCDMM C[C@@H]1C[C@H](C)[N@H+]1Cc1cc(F)cc(F)c1O ZINC000894600182 583490278 /nfs/dbraw/zinc/49/02/78/583490278.db2.gz FSORDYHLEFLEFJ-OCAPTIKFSA-N -1 1 227.254 2.653 20 10 BFCDMM C[C@@H](NCC(C)(F)F)c1c([O-])cccc1F ZINC000886615547 592276118 /nfs/dbraw/zinc/27/61/18/592276118.db2.gz IUWNGTCFNGKPGN-SSDOTTSWSA-N -1 1 233.233 2.837 20 10 BFCDMM Cc1cc(C)cc(C=C2SC(=S)[N-]C2=O)c1 ZINC000921261190 642593160 /nfs/dbraw/zinc/59/31/60/642593160.db2.gz BRMDPPDDSHXHCL-UXBLZVDNSA-N -1 1 249.360 2.792 20 10 BFCDMM [O-]c1c(Cl)cc(Cl)cc1CN1CCC1 ZINC001203572372 966696017 /nfs/dbraw/zinc/69/60/17/966696017.db2.gz XPNOIDAUAKXXSK-UHFFFAOYSA-N -1 1 232.110 2.905 20 10 BFCDMM Cc1cncnc1NCc1cccc(Cl)c1[O-] ZINC001472898863 987301518 /nfs/dbraw/zinc/30/15/18/987301518.db2.gz IHZFRJPALLSUDQ-UHFFFAOYSA-N -1 1 249.701 2.756 20 10 BFCDMM [O-]c1c(F)ccc(F)c1CN1CC2(CCC2)C1 ZINC001139680757 991312969 /nfs/dbraw/zinc/31/29/69/991312969.db2.gz BIRURQMVJXVCTK-UHFFFAOYSA-N -1 1 239.265 2.656 20 10 BFCDMM C[C@@H](NCc1cccc(F)c1[O-])C(F)(F)F ZINC000290125800 398180538 /nfs/dbraw/zinc/18/05/38/398180538.db2.gz JFKMJQWXXUCWQV-ZCFIWIBFSA-N -1 1 237.196 2.572 20 10 BFCDMM COc1cccc(O)c1C[N@H+](C)Cc1ccoc1 ZINC000769004126 585547539 /nfs/dbraw/zinc/54/75/39/585547539.db2.gz JUXYWRSDLOGUSU-UHFFFAOYSA-N -1 1 247.294 2.626 20 10 BFCDMM CC1CN(Cc2cc(Cl)cc(F)c2[O-])C1 ZINC000802651626 586308269 /nfs/dbraw/zinc/30/82/69/586308269.db2.gz UIDALBYUDPVPHB-UHFFFAOYSA-N -1 1 229.682 2.636 20 10 BFCDMM Cc1ccoc1C[N@H+]1Cc2cccc(O)c2C1 ZINC000877702764 590396144 /nfs/dbraw/zinc/39/61/44/590396144.db2.gz GZHMRQSHJGROFO-UHFFFAOYSA-N -1 1 229.279 2.809 20 10 BFCDMM CC[C@@H](C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890757519 643342705 /nfs/dbraw/zinc/34/27/05/643342705.db2.gz GVPLZGMTLYEWIK-MRVPVSSYSA-N -1 1 241.718 2.708 20 10 BFCDMM [O-]c1cc(F)c(F)cc1CNC1(C(F)F)CC1 ZINC001462152259 986297558 /nfs/dbraw/zinc/29/75/58/986297558.db2.gz WVXMPHQPDQIEEX-UHFFFAOYSA-N -1 1 249.207 2.558 20 10 BFCDMM [O-]c1cc(Cl)ccc1CN1CCC(F)(F)C1 ZINC001140461663 991643519 /nfs/dbraw/zinc/64/35/19/991643519.db2.gz PQUGDKXQHVGAHZ-UHFFFAOYSA-N -1 1 247.672 2.887 20 10 BFCDMM C[C@@]1(F)CCCN(Cc2cc(F)ccc2O)C1 ZINC000295948716 386110750 /nfs/dbraw/zinc/11/07/50/386110750.db2.gz GYJPTWMAYWIGGY-CYBMUJFWSA-N -1 1 241.281 2.855 20 10 BFCDMM CC(C)=CC(=O)NCc1cccc(Cl)c1[O-] ZINC000890756224 582535573 /nfs/dbraw/zinc/53/55/73/582535573.db2.gz ACGRUIPUJPSABG-UHFFFAOYSA-N -1 1 239.702 2.628 20 10 BFCDMM C[N@@H+](Cc1ccccn1)Cc1cccc(F)c1O ZINC000757889986 585346345 /nfs/dbraw/zinc/34/63/45/585346345.db2.gz NHRFZMIHZPSHBK-UHFFFAOYSA-N -1 1 246.285 2.558 20 10 BFCDMM C[N@@H+](Cc1ccncc1)Cc1cccc(F)c1O ZINC000757887333 585346380 /nfs/dbraw/zinc/34/63/80/585346380.db2.gz HIYURIFVGBMMBG-UHFFFAOYSA-N -1 1 246.285 2.558 20 10 BFCDMM Cc1cccc(C)c1C=C1SC(=S)[N-]C1=O ZINC000120657440 589452793 /nfs/dbraw/zinc/45/27/93/589452793.db2.gz ADCSVCYDAZANFG-UXBLZVDNSA-N -1 1 249.360 2.792 20 10 BFCDMM C[C@@H](N[C@H](C)C(F)F)c1c([O-])cccc1F ZINC000886651968 592290950 /nfs/dbraw/zinc/29/09/50/592290950.db2.gz WCKHBXBHJVUGRH-RNFRBKRXSA-N -1 1 233.233 2.836 20 10 BFCDMM CC(C)(C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890758377 643342809 /nfs/dbraw/zinc/34/28/09/643342809.db2.gz WWMXWCHUKDMFCK-UHFFFAOYSA-N -1 1 241.718 2.708 20 10 BFCDMM [O-]c1c(CN2CC(F)C2)cccc1C(F)(F)F ZINC001233415692 978597895 /nfs/dbraw/zinc/59/78/95/978597895.db2.gz FWMIKCOWRBARQY-UHFFFAOYSA-N -1 1 249.207 2.565 20 10 BFCDMM CC1(F)CN(Cc2c([O-])ccc(F)c2Cl)C1 ZINC001237121321 979820777 /nfs/dbraw/zinc/82/07/77/979820777.db2.gz BUZPRNKATHBBNX-UHFFFAOYSA-N -1 1 247.672 2.729 20 10 BFCDMM C[C@H]1CCN1Cc1cc(F)cc(Cl)c1[O-] ZINC001237808517 980052288 /nfs/dbraw/zinc/05/22/88/980052288.db2.gz TVMCNRGKYYYICB-ZETCQYMHSA-N -1 1 229.682 2.779 20 10 BFCDMM [O-]c1c(Cl)cc(F)cc1CN1CC=CC1 ZINC001237807790 980056674 /nfs/dbraw/zinc/05/66/74/980056674.db2.gz LZIZUVXVWNEDGG-UHFFFAOYSA-N -1 1 227.666 2.557 20 10 BFCDMM [O-]c1c(F)ccc(F)c1CN1CCC(F)CC1 ZINC001139685578 991317751 /nfs/dbraw/zinc/31/77/51/991317751.db2.gz OVWLOHNGQDLYNE-UHFFFAOYSA-N -1 1 245.244 2.604 20 10 BFCDMM [O-]c1c(F)cccc1CN1CCC=C(F)C1 ZINC000274498826 386110822 /nfs/dbraw/zinc/11/08/22/386110822.db2.gz RDXLNVDQFYFCPX-UHFFFAOYSA-N -1 1 225.238 2.590 20 10 BFCDMM C/C=C(\C)C(=O)NCc1cccc(Cl)c1[O-] ZINC000890760661 582536659 /nfs/dbraw/zinc/53/66/59/582536659.db2.gz VGRSLJLGKPPMDV-FPYGCLRLSA-N -1 1 239.702 2.628 20 10 BFCDMM CC1(F)CN(Cc2cc(F)c(Cl)cc2[O-])C1 ZINC001237935270 980112892 /nfs/dbraw/zinc/11/28/92/980112892.db2.gz UFIZYEMBZLLLKJ-UHFFFAOYSA-N -1 1 247.672 2.729 20 10 BFCDMM [O-]c1ccc(F)c(F)c1CN1CCC(F)(F)C1 ZINC001233331787 978561260 /nfs/dbraw/zinc/56/12/60/978561260.db2.gz KVKSYWJYTKOMHT-UHFFFAOYSA-N -1 1 249.207 2.511 20 10 BFCDMM CN(CCF)Cc1cc(F)cc(Cl)c1[O-] ZINC001237803955 980053983 /nfs/dbraw/zinc/05/39/83/980053983.db2.gz XDZVTCXSMJVXDC-UHFFFAOYSA-N -1 1 235.661 2.586 20 10 BFCDMM C[N@@H+](Cc1cccnc1)Cc1cccc(F)c1O ZINC000757877410 585346527 /nfs/dbraw/zinc/34/65/27/585346527.db2.gz ZNKLNCRWMQSVLM-UHFFFAOYSA-N -1 1 246.285 2.558 20 10 BFCDMM [O-]c1c(F)cc(Cl)cc1CN1CC=CCC1 ZINC000779159243 585746278 /nfs/dbraw/zinc/74/62/78/585746278.db2.gz CUXHAZUCLYXOEA-UHFFFAOYSA-N -1 1 241.693 2.947 20 10 BFCDMM Cc1cc(O)c(C[N@@H+](C)CCF)cc1Cl ZINC000826011210 587348435 /nfs/dbraw/zinc/34/84/35/587348435.db2.gz BGSCDHISRPTGDJ-UHFFFAOYSA-N -1 1 231.698 2.755 20 10 BFCDMM C[C@H](NC1(C(F)F)CC1)c1c([O-])cccc1F ZINC000886607136 592274146 /nfs/dbraw/zinc/27/41/46/592274146.db2.gz LMDBFPUVMTYJIU-ZETCQYMHSA-N -1 1 245.244 2.980 20 10 BFCDMM [O-]c1c(Cl)cccc1CN1CC[C@H](F)C1 ZINC000689864959 960296510 /nfs/dbraw/zinc/29/65/10/960296510.db2.gz WNOWACAJNJUSDD-VIFPVBQESA-N -1 1 229.682 2.589 20 10 BFCDMM C[C@@H]1C[C@@H](F)CN1Cc1cc(F)c(F)cc1[O-] ZINC001142508512 961455580 /nfs/dbraw/zinc/45/55/80/961455580.db2.gz BINDNKCIOGEOEE-VXNVDRBHSA-N -1 1 245.244 2.603 20 10 BFCDMM CCCC(=O)c1cc(O)c([O-])cc1OC1CC1 ZINC001233497861 978616796 /nfs/dbraw/zinc/61/67/96/978616796.db2.gz RWDOEWSRNIDSNQ-UHFFFAOYSA-N -1 1 236.267 2.622 20 10 BFCDMM [O-]c1ccc(F)c(Cl)c1CN1CC[C@H](F)C1 ZINC001237121829 979821559 /nfs/dbraw/zinc/82/15/59/979821559.db2.gz PSFSRFRKUBRRFV-ZETCQYMHSA-N -1 1 247.672 2.729 20 10 BFCDMM [O-]c1cc(Cl)c(F)cc1CN1CC[C@H](F)C1 ZINC001237934688 980113451 /nfs/dbraw/zinc/11/34/51/980113451.db2.gz MZDZSGPBOUBQDZ-QMMMGPOBSA-N -1 1 247.672 2.729 20 10 BFCDMM CC1(F)CN(Cc2ccc(Cl)cc2[O-])C1 ZINC001140463277 991644219 /nfs/dbraw/zinc/64/42/19/991644219.db2.gz YNHZOJWLPFINRA-UHFFFAOYSA-N -1 1 229.682 2.589 20 10 BFCDMM