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)(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)[nH]n1 ZINC000322405546 729753500 /nfs/dbraw/zinc/75/35/00/729753500.db2.gz QKZIACDXEALWRX-UHFFFAOYSA-N -2 1 357.819 2.860 20 0 FFADML CC(=O)c1ccc([O-])c(NC(=O)c2cc(C)ccc2[N-]S(C)(=O)=O)c1 ZINC000436877364 729872258 /nfs/dbraw/zinc/87/22/58/729872258.db2.gz OLXWOPALBYGQTJ-UHFFFAOYSA-N -2 1 362.407 2.527 20 0 FFADML Cc1c(Cl)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(O)cccc1F ZINC000673884610 733655329 /nfs/dbraw/zinc/65/53/29/733655329.db2.gz DIFKLQJSDQMONW-UHFFFAOYSA-N -2 1 359.762 2.992 20 0 FFADML COc1ccc(F)c([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2F)c1 ZINC000755978334 736295137 /nfs/dbraw/zinc/29/51/37/736295137.db2.gz BKQISXHEHMPSTP-UHFFFAOYSA-N -2 1 357.334 2.781 20 0 FFADML Cc1ccc(CO)cc1[N-]S(=O)(=O)c1cc(Cl)c(F)c(C(=O)[O-])c1 ZINC000767734965 737361745 /nfs/dbraw/zinc/36/17/45/737361745.db2.gz ADDYLNMEDGQREY-UHFFFAOYSA-N -2 1 373.789 2.779 20 0 FFADML C[C@@]1(CC[N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)C[C@@]1(F)Cl ZINC000844899544 748130581 /nfs/dbraw/zinc/13/05/81/748130581.db2.gz XXIOFNYCMJMLIB-OLZOCXBDSA-N -2 1 371.764 2.646 20 0 FFADML C[C@@]1(CC[N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)C[C@]1(F)Cl ZINC000844899543 748130636 /nfs/dbraw/zinc/13/06/36/748130636.db2.gz XXIOFNYCMJMLIB-CHWSQXEVSA-N -2 1 371.764 2.646 20 0 FFADML COc1cc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)ccc1Cl ZINC000391542287 845848206 /nfs/dbraw/zinc/84/82/06/845848206.db2.gz BXELEPVXPPUYKB-UHFFFAOYSA-N -2 1 357.771 2.553 20 0 FFADML CC(C)(C[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F)c1ccccc1 ZINC000392948829 845857119 /nfs/dbraw/zinc/85/71/19/845857119.db2.gz VIXLSOXOGXMTBM-UHFFFAOYSA-N -2 1 369.389 2.919 20 0 FFADML O=C([O-])[C@@H]1CC[C@H]1C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC001595180444 952250412 /nfs/dbraw/zinc/25/04/12/952250412.db2.gz JMDUKAMXVTUKAK-HZPDHXFCSA-N -2 1 374.418 2.537 20 0 FFADML O=C([O-])[C@@H](C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1)C1CC1 ZINC001594837185 954036161 /nfs/dbraw/zinc/03/61/61/954036161.db2.gz IASHFAHEHXQQFH-MRXNPFEDSA-N -2 1 374.418 2.537 20 0 FFADML C[C@H]([N-]S(=O)(=O)c1c2ccccc2sc1C(=O)[O-])C(F)(F)F ZINC000389301471 972217501 /nfs/dbraw/zinc/21/75/01/972217501.db2.gz MAWSJMFMQYCPAL-LURJTMIESA-N -2 1 353.343 2.829 20 0 FFADML Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c2nsnc2ccc1Cl ZINC000321030094 970738318 /nfs/dbraw/zinc/73/83/18/970738318.db2.gz CRDVPTCKEZPPAD-UHFFFAOYSA-N -2 1 373.799 2.745 20 0 FFADML C[C@H](C1CC1)n1cc([N-]S(=O)(=O)CC2(C(=O)[O-])CCCCC2)cn1 ZINC001592180382 977091680 /nfs/dbraw/zinc/09/16/80/977091680.db2.gz AKCMQSHLZAMPAL-GFCCVEGCSA-N -2 1 355.460 2.631 20 0 FFADML O=P([O-])([O-])C1(Nc2nc(Cl)cc(Cl)n2)Cc2ccccc2C1 ZINC001167932263 978137947 /nfs/dbraw/zinc/13/79/47/978137947.db2.gz PHZMXWAPSHVXJF-UHFFFAOYSA-N -2 1 360.137 2.868 20 0 FFADML O=P([O-])([O-])C1(Nc2ncc(-c3cccnc3)cn2)Cc2ccccc2C1 ZINC001167933737 978171029 /nfs/dbraw/zinc/17/10/29/978171029.db2.gz BWRCIYQAOXIOIM-UHFFFAOYSA-N -2 1 368.333 2.623 20 0 FFADML COC(=O)c1ccc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c(C)c1 ZINC001167937462 978217900 /nfs/dbraw/zinc/21/79/00/978217900.db2.gz YBBWAMIOOCALKG-UHFFFAOYSA-N -2 1 361.334 2.866 20 0 FFADML C[C@@](CCF)([N-]S(=O)(=O)c1cc(Cl)sc1Cl)C(=O)[O-] ZINC001592507501 978326814 /nfs/dbraw/zinc/32/68/14/978326814.db2.gz KNJIXOQSPKXHFK-VIFPVBQESA-N -2 1 350.220 2.536 20 0 FFADML CCO[C@@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)o1)c1ccccc1 ZINC001596793108 985289073 /nfs/dbraw/zinc/28/90/73/985289073.db2.gz WQPGWUAOIQXYGW-LBPRGKRZSA-N -2 1 373.814 2.687 20 0 FFADML CCOc1cc(-c2noc(CCSCC(=O)[O-])n2)cc(Cl)c1[O-] ZINC001596993599 986285729 /nfs/dbraw/zinc/28/57/29/986285729.db2.gz MTIIPQCFOSTBPE-UHFFFAOYSA-N -2 1 358.803 2.855 20 0 FFADML CCOc1cc(C(=O)Nc2nnc(CCC(=O)[O-])s2)cc(Cl)c1[O-] ZINC001597010736 986352930 /nfs/dbraw/zinc/35/29/30/986352930.db2.gz FRXJKPHKIHZHQX-UHFFFAOYSA-N -2 1 371.802 2.565 20 0 FFADML CS[C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)o1 ZINC001599803485 988215956 /nfs/dbraw/zinc/21/59/56/988215956.db2.gz GHHBOBKTXGQNEU-RKDXNWHRSA-N -2 1 353.849 2.584 20 0 FFADML CN(C(=O)c1ccc([O-])cn1)[C@@H](C(=O)[O-])c1ccc(Br)s1 ZINC001598087674 990418452 /nfs/dbraw/zinc/41/84/52/990418452.db2.gz HUJYNFCUVROWOI-LLVKDONJSA-N -2 1 371.212 2.509 20 0 FFADML CC(C)(CS(=O)(=O)[N-]c1cccnc1OCc1ccccc1)C(=O)[O-] ZINC001590811945 990642156 /nfs/dbraw/zinc/64/21/56/990642156.db2.gz BUFBUNYEMUADGO-UHFFFAOYSA-N -2 1 364.423 2.513 20 0 FFADML COc1cccc([C@](C)(CC(=O)[O-])NC(=O)c2cc(C)cc(C=O)c2[O-])c1 ZINC001599653245 994538073 /nfs/dbraw/zinc/53/80/73/994538073.db2.gz IYGUNVYDSTYPAG-FQEVSTJZSA-N -2 1 371.389 2.642 20 0 FFADML C[C@@]([N-]S(=O)(=O)c1c(Cl)cc(F)cc1Cl)(C(=O)[O-])C1CC1 ZINC001593325172 994863276 /nfs/dbraw/zinc/86/32/76/994863276.db2.gz HKTATANLLUAIMM-LBPRGKRZSA-N -2 1 356.202 2.664 20 0 FFADML CC1(C)CCC[C@H](CS(=O)(=O)[N-]c2cc(C(=O)[O-])c(F)cc2F)O1 ZINC001593888382 996731964 /nfs/dbraw/zinc/73/19/64/996731964.db2.gz XVWCVIMKDPXZLU-SECBINFHSA-N -2 1 363.382 2.752 20 0 FFADML COCc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2)cc1 ZINC001599294859 997122329 /nfs/dbraw/zinc/12/23/29/997122329.db2.gz NVPHGWPIICMJOO-UHFFFAOYSA-N -2 1 355.799 2.985 20 0 FFADML C[C@@H](NC(=O)NC1(P(=O)([O-])[O-])Cc2ccccc2C1)c1ccccc1 ZINC001185032867 1002790506 /nfs/dbraw/zinc/79/05/06/1002790506.db2.gz FULGKKRQSOOVJN-CYBMUJFWSA-N -2 1 360.350 2.720 20 0 FFADML COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C(C)=O)cc1C(=O)[O-] ZINC001185310304 1002909627 /nfs/dbraw/zinc/90/96/27/1002909627.db2.gz FGSYDBYAFQRUPY-UHFFFAOYSA-N -2 1 363.391 2.705 20 0 FFADML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)cc(CO)c1 ZINC001185909495 1003111861 /nfs/dbraw/zinc/11/18/61/1003111861.db2.gz XJJWZCFABAHVJI-UHFFFAOYSA-N -2 1 355.799 2.640 20 0 FFADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c(c2)CCCC3=O)ccc1F ZINC001186190295 1003213204 /nfs/dbraw/zinc/21/32/04/1003213204.db2.gz KQOWRVUNWHNYIE-UHFFFAOYSA-N -2 1 363.366 2.844 20 0 FFADML COc1ccc2cc([N-]S(=O)(=O)c3ccccc3C(=O)[O-])ccc2n1 ZINC001198782622 1004726275 /nfs/dbraw/zinc/72/62/75/1004726275.db2.gz LZCMBVYIYXWZCS-UHFFFAOYSA-N -2 1 358.375 2.742 20 0 FFADML CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])c(C)c1 ZINC001198772660 1004735863 /nfs/dbraw/zinc/73/58/63/1004735863.db2.gz NWZLBCODGFSOCJ-UHFFFAOYSA-N -2 1 363.391 2.671 20 0 FFADML O=c1[n-][nH]c(=O)c2cccc([N-]S(=O)(=O)c3ccc(C4CC4)cc3)c12 ZINC001190500156 1007661940 /nfs/dbraw/zinc/66/19/40/1007661940.db2.gz PFIUEHCXDVCNPN-UHFFFAOYSA-N -2 1 357.391 2.719 20 0 FFADML C[C@H](Oc1nc2ncnc-2c([S-])[n-]1)c1cccc(Br)n1 ZINC001226780570 1034833767 /nfs/dbraw/zinc/83/37/67/1034833767.db2.gz PJMVDIXPIFGXAU-LURJTMIESA-N -2 1 352.217 2.939 20 0 FFADML C[C@@H](Oc1nc2ncnc-2c([S-])[n-]1)c1ccc(Br)nc1 ZINC001226784240 1034838120 /nfs/dbraw/zinc/83/81/20/1034838120.db2.gz FOEGBFMHWBRFRD-ZCFIWIBFSA-N -2 1 352.217 2.939 20 0 FFADML O=S(=O)([O-])c1cccc2cc([N-]S(=O)(=O)c3ccccc3)ccc21 ZINC001251146319 1038967051 /nfs/dbraw/zinc/96/70/51/1038967051.db2.gz OUZJNNFREHKCHY-UHFFFAOYSA-N -2 1 363.416 2.887 20 0 FFADML CCS(=O)(=O)[N-]c1cc(Br)c(Br)cc1[O-] ZINC001253361245 1040131286 /nfs/dbraw/zinc/13/12/86/1040131286.db2.gz NMBFXNVYCNHODN-UHFFFAOYSA-N -2 1 359.039 2.679 20 0 FFADML COc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)ccc1SC ZINC001260189417 1040446856 /nfs/dbraw/zinc/44/68/56/1040446856.db2.gz YYRZSPADRVVDDD-UHFFFAOYSA-N -2 1 353.421 2.916 20 0 FFADML O=c1[n-][nH]c(=O)c2cccc([N-]S(=O)(=O)Cc3ccccc3Cl)c12 ZINC001260695644 1040728636 /nfs/dbraw/zinc/72/86/36/1040728636.db2.gz VOLFUWBGCMIQOE-UHFFFAOYSA-N -2 1 365.798 2.636 20 0 FFADML CC(C)(C)[C@H](C(=O)[O-])C(=O)Nc1n[nH]c(-c2ccc([O-])c(Cl)c2)n1 ZINC001573391049 1077692730 /nfs/dbraw/zinc/69/27/30/1077692730.db2.gz OSMDCGLTGSPYPR-JTQLQIEISA-N -2 1 352.778 2.516 20 0 FFADML CC(C)Sc1ccccc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)o1 ZINC001589762259 1080716174 /nfs/dbraw/zinc/71/61/74/1080716174.db2.gz NGKFWWQOZMZPNM-UHFFFAOYSA-N -2 1 365.440 2.761 20 0 FFADML Cc1cc(C(=O)N2CCC[C@H](C(F)(F)F)[C@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000332519038 258233215 /nfs/dbraw/zinc/23/32/15/258233215.db2.gz OENIFQLBYKNJEO-BDAKNGLRSA-N -2 1 370.331 2.547 20 0 FFADML O=C([O-])C1([N-]S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCCC1 ZINC000231725506 509444965 /nfs/dbraw/zinc/44/49/65/509444965.db2.gz WDJQCBVCAFTFEQ-UHFFFAOYSA-N -2 1 356.202 2.808 20 0 FFADML CCCC(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000055638803 506809336 /nfs/dbraw/zinc/80/93/36/506809336.db2.gz IMIZDPSRVZVCLA-UHFFFAOYSA-N -2 1 362.407 2.924 20 0 FFADML COC(=O)c1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)ccc1Cl ZINC000044329813 506835648 /nfs/dbraw/zinc/83/56/48/506835648.db2.gz ULMYISJEBMAYIO-UHFFFAOYSA-N -2 1 369.782 2.626 20 0 FFADML CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)c(F)c1 ZINC000045947264 507050143 /nfs/dbraw/zinc/05/01/43/507050143.db2.gz YAUJWFBEBYPZRT-UHFFFAOYSA-N -2 1 353.371 2.896 20 0 FFADML CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(F)c(F)cc2C(=O)[O-])cc1 ZINC000060367170 507533434 /nfs/dbraw/zinc/53/34/34/507533434.db2.gz GGEUIDQZZLGVJA-UHFFFAOYSA-N -2 1 355.318 2.666 20 0 FFADML Cc1cc(C(=O)N2CCCCC[C@H]2c2ccco2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000081421802 508173204 /nfs/dbraw/zinc/17/32/04/508173204.db2.gz YQRXETHHSDCSJH-ZDUSSCGKSA-N -2 1 368.393 2.683 20 0 FFADML C[C@H]1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000263678117 510785079 /nfs/dbraw/zinc/78/50/79/510785079.db2.gz KLXYHBVITLJFBV-NSHDSACASA-N -2 1 366.464 2.737 20 0 FFADML CCOc1ccc([N-]S(=O)(=O)c2ccc(CC(=O)[O-])cc2)cc1F ZINC000325812652 511851686 /nfs/dbraw/zinc/85/16/86/511851686.db2.gz PXRBPCFQESUDRF-UHFFFAOYSA-N -2 1 353.371 2.652 20 0 FFADML CCc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2C(=O)[O-])cc1 ZINC000327329602 511873228 /nfs/dbraw/zinc/87/32/28/511873228.db2.gz XUTKWCOUAQJGIB-UHFFFAOYSA-N -2 1 362.407 2.706 20 0 FFADML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3cnco3)cc2)cc1F ZINC000328004980 511884381 /nfs/dbraw/zinc/88/43/81/511884381.db2.gz GKOVJMLCJZNWRW-UHFFFAOYSA-N -2 1 362.338 2.980 20 0 FFADML O=C([O-])C1(C[N-]S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)CC1 ZINC000296829221 511914441 /nfs/dbraw/zinc/91/44/41/511914441.db2.gz AZPJJJLMNUMONQ-UHFFFAOYSA-N -2 1 357.737 2.502 20 0 FFADML CCn1nc(C)c(S(=O)(=O)[N-]c2c(Cl)cccc2C(=O)[O-])c1C ZINC000274893346 511979264 /nfs/dbraw/zinc/97/92/64/511979264.db2.gz GKVQDLXSWMLASU-UHFFFAOYSA-N -2 1 357.819 2.672 20 0 FFADML COc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc(OC)c1C ZINC000431182188 513846714 /nfs/dbraw/zinc/84/67/14/513846714.db2.gz UJIVLEMAVUJBCQ-UHFFFAOYSA-N -2 1 351.380 2.511 20 0 FFADML Cc1ccc([C@@H](CNC(=O)c2c(C)nc(C(C)(C)C)[n-]c2=O)C(=O)[O-])cc1 ZINC000431528510 513920079 /nfs/dbraw/zinc/92/00/79/513920079.db2.gz NECAJCUOLCOWGO-CQSZACIVSA-N -2 1 371.437 2.695 20 0 FFADML CCS[C@H]1CCCC[C@@H]1NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000427192868 514145784 /nfs/dbraw/zinc/14/57/84/514145784.db2.gz PLIBJKHJFHJSRF-JQWIXIFHSA-N -2 1 362.455 2.539 20 0 FFADML Cc1c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])cccc1-c1ncco1 ZINC000427292390 514173936 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CSc1ccc([C@@H](CC(=O)[O-])[N-]S(=O)(=O)c2c(C)noc2C)cc1 ZINC000583201978 519127720 /nfs/dbraw/zinc/12/77/20/519127720.db2.gz QRQPHWSCVDPSQS-CYBMUJFWSA-N -2 1 370.452 2.508 20 0 FFADML COCc1cccc(S(=O)(=O)[N-]c2ccc3c(C(=O)[O-])c[nH]c3c2)c1 ZINC000599926385 519954010 /nfs/dbraw/zinc/95/40/10/519954010.db2.gz XKHKGUNRHAIPBM-UHFFFAOYSA-N -2 1 360.391 2.813 20 0 FFADML Cc1ccc(S(=O)(=O)[N-]c2ccccc2-n2ccc(C(=O)[O-])n2)cc1C ZINC000605613587 520929500 /nfs/dbraw/zinc/92/95/00/520929500.db2.gz URGIEXCUNGEUIM-UHFFFAOYSA-N -2 1 371.418 2.988 20 0 FFADML Cc1cc(C(=O)N[C@H](C(F)F)C2CCCCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000623008096 523621127 /nfs/dbraw/zinc/62/11/27/523621127.db2.gz RUCQNIUDNLSKOM-LBPRGKRZSA-N -2 1 366.368 2.688 20 0 FFADML CCCOC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000068715999 599765120 /nfs/dbraw/zinc/76/51/20/599765120.db2.gz CCIMSJAZXCQMME-UHFFFAOYSA-N -2 1 363.391 2.752 20 0 FFADML Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1ccc(F)c([N+](=O)[O-])c1 ZINC000325040863 599904543 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CC(C)(C)c1ncc(C(=O)[N-]c2nnc(CCCC(=O)[O-])s2)s1 ZINC000736303460 600539900 /nfs/dbraw/zinc/53/99/00/600539900.db2.gz MVNNTUCVONRQOO-UHFFFAOYSA-N -2 1 354.457 2.952 20 0 FFADML CC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(NC(=O)[O-])c2)ccc1C ZINC000736161945 600635617 /nfs/dbraw/zinc/63/56/17/600635617.db2.gz XYWDHVRIQPEUAH-UHFFFAOYSA-N -2 1 363.395 2.844 20 0 FFADML COCc1cccc(S(=O)(=O)[N-]c2cc(Cl)cc(C(=O)[O-])c2)c1 ZINC000737835151 600637795 /nfs/dbraw/zinc/63/77/95/600637795.db2.gz UKCSXKHMBPAXEW-UHFFFAOYSA-N -2 1 355.799 2.985 20 0 FFADML CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(C(=O)[O-])CC2)c([O-])c1 ZINC000736284007 600729921 /nfs/dbraw/zinc/72/99/21/600729921.db2.gz SCDZRCSZJZVIPM-UHFFFAOYSA-N -2 1 364.398 2.676 20 0 FFADML C[S@](=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2)c1 ZINC000738178598 600893332 /nfs/dbraw/zinc/89/33/32/600893332.db2.gz CCGFSAXUTPAAKH-QFIPXVFZSA-N -2 1 373.839 2.576 20 0 FFADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3scnc3c2)ccc1F ZINC000738678688 601328972 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Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000740248103 602861840 /nfs/dbraw/zinc/86/18/40/602861840.db2.gz FISLUKKHPAUEQD-CQSZACIVSA-N -2 1 358.398 2.810 20 0 FFADML O=C([O-])Nc1ccc(C(=O)NCCOc2ccc(F)c(F)c2)c([O-])c1 ZINC000740698676 602861969 /nfs/dbraw/zinc/86/19/69/602861969.db2.gz NLTLIUXZPLKCGI-UHFFFAOYSA-N -2 1 352.293 2.569 20 0 FFADML CC(C)(C)c1nnc(CNC(=O)c2ccc(NC(=O)[O-])cc2[O-])s1 ZINC000823869380 604296717 /nfs/dbraw/zinc/29/67/17/604296717.db2.gz JMDWNVCAYCLFRP-UHFFFAOYSA-N -2 1 350.400 2.561 20 0 FFADML CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@](C)(C(=O)[O-])C2CC2)c([O-])c1 ZINC000833442684 604713130 /nfs/dbraw/zinc/71/31/30/604713130.db2.gz KKVGOLIITUXVRO-SFHVURJKSA-N -2 1 364.398 2.722 20 0 FFADML O=C([O-])c1ccc(C(=O)OCc2cc(=O)oc3cc([O-])ccc23)cc1F ZINC000833353341 604853902 /nfs/dbraw/zinc/85/39/02/604853902.db2.gz RKBVVFZPDWMVJG-UHFFFAOYSA-N -2 1 358.277 2.693 20 0 FFADML CCOc1cc(-c2noc([C@H](C)NC(=O)[O-])n2)cc(Br)c1[O-] ZINC000739485637 604939808 /nfs/dbraw/zinc/93/98/08/604939808.db2.gz BAKSCUBMQJMKLO-LURJTMIESA-N -2 1 372.175 2.932 20 0 FFADML COc1ccc(S(=O)(=O)[N-]c2ccc(C#N)c(Cl)c2)cc1C(=O)[O-] ZINC000323913395 605022192 /nfs/dbraw/zinc/02/21/92/605022192.db2.gz GLDZOFWROAGAFN-UHFFFAOYSA-N -2 1 366.782 2.719 20 0 FFADML Cc1nccn1-c1ncccc1NC(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000833919133 605641763 /nfs/dbraw/zinc/64/17/63/605641763.db2.gz SIVMZTUGDDITCG-UHFFFAOYSA-N -2 1 353.338 2.624 20 0 FFADML O=C([O-])Nc1ccc(C(=O)N[C@@H]2CC[C@H]3SCCS[C@H]23)c([O-])c1 ZINC000834257299 605664691 /nfs/dbraw/zinc/66/46/91/605664691.db2.gz LRGFASJSVXZLNG-RAIGVLPGSA-N -2 1 354.453 2.592 20 0 FFADML C[C@H](C[C@H](O)c1cccs1)NC(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000833802695 605948531 /nfs/dbraw/zinc/94/85/31/605948531.db2.gz DSWJYUMAVNILLC-RNCFNFMXSA-N -2 1 350.396 2.786 20 0 FFADML CC[C@H]1CN(C(=O)c2ccc(Br)c([O-])c2)CC[C@@H]1NC(=O)[O-] ZINC000833852066 605971182 /nfs/dbraw/zinc/97/11/82/605971182.db2.gz WREWVURIJNSFMC-CABZTGNLSA-N -2 1 371.231 2.663 20 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/nfs/dbraw/zinc/03/07/54/736030754.db2.gz DGSDCBOEYTTZPF-UHFFFAOYSA-N -2 1 361.419 2.550 20 0 FFADML O=C([O-])c1cc(F)c(F)c(S(=O)(=O)[N-]CC2(c3ccccc3)CC2)c1 ZINC000761245012 736712816 /nfs/dbraw/zinc/71/28/16/736712816.db2.gz VDDMIUVQJJNROH-UHFFFAOYSA-N -2 1 367.373 2.673 20 0 FFADML Cc1cc(C)c([N-]S(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)cc1O ZINC000762457638 736825605 /nfs/dbraw/zinc/82/56/05/736825605.db2.gz YVHUKSKLMGIOGV-UHFFFAOYSA-N -2 1 357.334 2.786 20 0 FFADML O=C([O-])c1csc(CC2CCN(C(=O)c3ccc([O-])c(F)c3)CC2)n1 ZINC000910788599 737130615 /nfs/dbraw/zinc/13/06/15/737130615.db2.gz TZYPQTHQFSGPGN-UHFFFAOYSA-N -2 1 364.398 2.781 20 0 FFADML COc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)c1F ZINC000769890486 737579396 /nfs/dbraw/zinc/57/93/96/737579396.db2.gz VDUBIKQIHZHPMG-UHFFFAOYSA-N -2 1 361.297 2.612 20 0 FFADML CC[C@@H](C)C[C@@H]([N-]S(=O)(=O)c1c(Cl)ccnc1Cl)C(=O)[O-] ZINC000776613982 738215137 /nfs/dbraw/zinc/21/51/37/738215137.db2.gz CZEMKDYGGTZGGR-VXNVDRBHSA-N -2 1 355.243 2.556 20 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FFADML O=C([O-])c1c([N-]S(=O)(=O)Cc2ccc(F)cc2F)cccc1[N+](=O)[O-] ZINC000547576032 516416267 /nfs/dbraw/zinc/41/62/67/516416267.db2.gz GCAFZAYNZHYRBQ-UHFFFAOYSA-N -2 1 372.305 2.513 20 0 FFADML N#Cc1ccc(F)c(CS(=O)(=O)[N-]c2cc(F)cc(C(=O)[O-])c2F)c1 ZINC000547616007 516439056 /nfs/dbraw/zinc/43/90/56/516439056.db2.gz WLZSAVSJLPQLRF-UHFFFAOYSA-N -2 1 370.308 2.616 20 0 FFADML CCOc1cccc(S(=O)(=O)[N-]c2c(C)cc(OC)cc2C(=O)[O-])c1 ZINC000554532051 516490985 /nfs/dbraw/zinc/49/09/85/516490985.db2.gz LKVMHMBCRGGKSR-UHFFFAOYSA-N -2 1 365.407 2.901 20 0 FFADML COc1ccc(CCC(=O)[O-])cc1[N-]S(=O)(=O)CCc1cccs1 ZINC000558589148 516823799 /nfs/dbraw/zinc/82/37/99/516823799.db2.gz KTQZMLZRWRSJBT-UHFFFAOYSA-N -2 1 369.464 2.758 20 0 FFADML CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cn1 ZINC000544640587 516849908 /nfs/dbraw/zinc/84/99/08/516849908.db2.gz YSKIUHHITYQPGU-UHFFFAOYSA-N -2 1 356.787 2.633 20 0 FFADML Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc2n[nH]cc21 ZINC000551948576 516980690 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O=C([O-])c1cc(Br)cc(S(=O)(=O)[N-]c2cccc(O)c2)c1 ZINC000534236179 517799199 /nfs/dbraw/zinc/79/91/99/517799199.db2.gz VQLMRNADWOTUDE-UHFFFAOYSA-N -2 1 372.196 2.654 20 0 FFADML Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C)cc(C(=O)[O-])c1 ZINC000560451307 517811000 /nfs/dbraw/zinc/81/10/00/517811000.db2.gz XKNRILYJZCGLLG-UHFFFAOYSA-N -3 1 355.393 2.562 20 0 FFADML CC[C@H](CC[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)[O-] ZINC000560492973 517847958 /nfs/dbraw/zinc/84/79/58/517847958.db2.gz NGQUPZWZOZNAMH-SSDOTTSWSA-N -2 1 358.218 2.912 20 0 FFADML Cc1cc(C(=O)NCCc2ccc(C(C)C)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000530565204 517854911 /nfs/dbraw/zinc/85/49/11/517854911.db2.gz OCVKZWXIVUOLCB-UHFFFAOYSA-N -2 1 366.421 2.840 20 0 FFADML C[C@@H](CC[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Cl)CC(=O)[O-] ZINC000563717094 518086952 /nfs/dbraw/zinc/08/69/52/518086952.db2.gz QFHGWVYMOOSXCH-ZETCQYMHSA-N -2 1 358.218 2.912 20 0 FFADML CCC(C)(C)[C@@H]([N-]S(=O)(=O)c1sccc1Br)C(=O)[O-] ZINC000579833461 518877505 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FFADML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C3SCCS3)c2)c[nH]1 ZINC000751267129 600672595 /nfs/dbraw/zinc/67/25/95/600672595.db2.gz DRQVDQLSJGBRHH-UHFFFAOYSA-N -2 1 370.477 2.992 20 0 FFADML COC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1C(=O)[O-] ZINC000831435101 600689920 /nfs/dbraw/zinc/68/99/20/600689920.db2.gz ODYLZVSZLYEZNR-UHFFFAOYSA-N -2 1 363.391 2.589 20 0 FFADML O=C([O-])[C@H](CNC(=O)c1ccc(Br)cc1[O-])c1ccccc1 ZINC000315429811 600778898 /nfs/dbraw/zinc/77/88/98/600778898.db2.gz TYXFYYIUCGFFQN-CYBMUJFWSA-N -2 1 364.195 2.753 20 0 FFADML COc1c(F)cc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)cc1F ZINC000831851694 601326506 /nfs/dbraw/zinc/32/65/06/601326506.db2.gz GEJOXFPHLPYTFX-DAXSKMNVSA-N -2 1 369.345 2.872 20 0 FFADML Cc1cccc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)c1C(=O)[O-] ZINC000832972740 601331837 /nfs/dbraw/zinc/33/18/37/601331837.db2.gz HMYUUDOPSYFRAK-YFHOEESVSA-N -3 1 361.375 2.592 20 0 FFADML CC(C)Oc1ccc([N-]S(=O)(=O)c2csnc2C(=O)[O-])c(F)c1 ZINC000827058290 601839431 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COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)CCC2CCCC2)c1OC ZINC000565937101 519205320 /nfs/dbraw/zinc/20/53/20/519205320.db2.gz ZZVOZHVFGGRNFE-UHFFFAOYSA-N -2 1 357.428 2.724 20 0 FFADML Cc1cccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1C(=O)[O-] ZINC000604856367 520691898 /nfs/dbraw/zinc/69/18/98/520691898.db2.gz MWBREZJJWSLSKD-UHFFFAOYSA-N -2 1 374.418 2.621 20 0 FFADML COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc(OC)c(C)c2C)c1 ZINC000604971733 520727060 /nfs/dbraw/zinc/72/70/60/520727060.db2.gz PEWQFLFFPVTQFQ-UHFFFAOYSA-N -2 1 365.407 2.820 20 0 FFADML CCOc1ccc([C@@H](C)NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)cc1 ZINC000607031677 521238117 /nfs/dbraw/zinc/23/81/17/521238117.db2.gz UFBZYJGJJLVKTC-LLVKDONJSA-N -2 1 368.393 2.634 20 0 FFADML Cc1cc(C(=O)NCCCSc2ccccc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607030398 521239368 /nfs/dbraw/zinc/23/93/68/521239368.db2.gz SIXITGUJWXACEE-UHFFFAOYSA-N -2 1 370.434 2.657 20 0 FFADML COC1(CS(=O)(=O)[N-]c2ccc(C)cc2SCCC(=O)[O-])CCC1 ZINC000634791028 523661572 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FFADML CCNC(=O)Nc1cccc(NC(=O)c2ccc(NC(=O)[O-])cc2[O-])c1 ZINC000739464768 602855280 /nfs/dbraw/zinc/85/52/80/602855280.db2.gz PVMOYOMATIFYRO-UHFFFAOYSA-N -2 1 358.354 2.876 20 0 FFADML O=C([O-])Nc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c([O-])c1 ZINC000740701314 602857769 /nfs/dbraw/zinc/85/77/69/602857769.db2.gz RRMTZDKRMXSMBM-UHFFFAOYSA-N -2 1 367.365 2.569 20 0 FFADML CN(Cc1nccn1CC(F)(F)F)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000739721315 602858642 /nfs/dbraw/zinc/85/86/42/602858642.db2.gz XBZCFQPMMKFCOC-UHFFFAOYSA-N -2 1 372.303 2.513 20 0 FFADML Cc1nc(-c2ccc(N(C)CC(C)(C)CNC(=O)[O-])nc2)[n-]c(=O)c1C ZINC000830687167 603579862 /nfs/dbraw/zinc/57/98/62/603579862.db2.gz UBGNLQLJIVLQOT-UHFFFAOYSA-N -2 1 359.430 2.591 20 0 FFADML CC(=O)c1ccc([O-])c(CCOC(=O)C(C)(C)C(C)(C)NC(=O)[O-])c1 ZINC000823632658 603777025 /nfs/dbraw/zinc/77/70/25/603777025.db2.gz NZACTTATLFMJAL-UHFFFAOYSA-N -2 1 351.399 2.753 20 0 FFADML COc1ccccc1O[C@H](C)CNC(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000829644831 603934311 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2.990 20 0 FFADML C[C@H]1Cc2cc(S(=O)(=O)[N-]c3cc(F)c(C(=O)[O-])c(F)c3)ccc2O1 ZINC000743261901 735286594 /nfs/dbraw/zinc/28/65/94/735286594.db2.gz KDFNGAFPTQWVOE-QMMMGPOBSA-N -2 1 369.345 2.787 20 0 FFADML CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)s1 ZINC000182494118 729279951 /nfs/dbraw/zinc/27/99/51/729279951.db2.gz INZHAMZZLWHKTC-UHFFFAOYSA-N -2 1 374.871 2.587 20 0 FFADML O=C([O-])c1cc(F)c(F)c(S(=O)(=O)[N-][C@H]2C[C@@H]2c2cccc(F)c2)c1 ZINC000185003485 729339391 /nfs/dbraw/zinc/33/93/91/729339391.db2.gz XUBXHAHSWQGYKT-YPMHNXCESA-N -2 1 371.336 2.637 20 0 FFADML Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc(C(=O)[O-])c1Cl ZINC000759090494 736546156 /nfs/dbraw/zinc/54/61/56/736546156.db2.gz HSVCMPADXMMMLQ-UHFFFAOYSA-N -3 1 369.782 2.846 20 0 FFADML CCn1cc(S(=O)(=O)[N-]c2ccc([C@@H]3CCOC3)cc2)cc1C(=O)[O-] ZINC000295150453 729724483 /nfs/dbraw/zinc/72/44/83/729724483.db2.gz BLZHSPHDPOLLFM-CYBMUJFWSA-N -2 1 364.423 2.511 20 0 FFADML CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cc1C ZINC000327876734 729793667 /nfs/dbraw/zinc/79/36/67/729793667.db2.gz BLCKQDFYOGJSLY-UHFFFAOYSA-N -2 1 366.370 2.592 20 0 FFADML C[C@@H](C(=O)[O-])C1([N-]S(=O)(=O)c2c(Cl)cc(F)cc2Cl)CC1 ZINC000650427922 730995647 /nfs/dbraw/zinc/99/56/47/730995647.db2.gz WWVMBJGUFSOQTE-LURJTMIESA-N -2 1 356.202 2.664 20 0 FFADML C[C@@H](C(=O)[O-])[C@H](C)[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F ZINC000654786288 731394446 /nfs/dbraw/zinc/39/44/46/731394446.db2.gz WEPNYUMDLMKNOI-RQJHMYQMSA-N -2 1 359.753 2.746 20 0 FFADML O=C([O-])[C@@H](CCF)[N-]S(=O)(=O)c1sc2ccccc2c1Cl ZINC000656165499 731548292 /nfs/dbraw/zinc/54/82/92/731548292.db2.gz UKBKZBTYFILJSD-MRVPVSSYSA-N -2 1 351.808 2.646 20 0 FFADML CC(C)[C@H]([N-]S(=O)(=O)c1csnc1C(=O)[O-])c1ccccc1F ZINC000656719462 731629701 /nfs/dbraw/zinc/62/97/01/731629701.db2.gz AYIWGCQRGXLTGP-LBPRGKRZSA-N -2 1 358.416 2.656 20 0 FFADML CCOc1cc(C(=O)Nc2cnn(C(C)(C)C(=O)[O-])c2)cc(Cl)c1[O-] ZINC000663129302 732386946 /nfs/dbraw/zinc/38/69/46/732386946.db2.gz 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CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)c1cccc(Cl)c1[O-] ZINC000775816107 738128473 /nfs/dbraw/zinc/12/84/73/738128473.db2.gz OCYZBHWEZIEJCV-UHFFFAOYSA-N -2 1 358.778 2.809 20 0 FFADML O=C([O-])[C@@H]([N-]S(=O)(=O)c1c(Cl)ccnc1Cl)c1cccs1 ZINC000776452108 738195749 /nfs/dbraw/zinc/19/57/49/738195749.db2.gz VMKDLFGPRBMPEH-QMMMGPOBSA-N -2 1 367.235 2.554 20 0 FFADML CN1CCCc2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])c(F)c3)cc21 ZINC000776458000 738196066 /nfs/dbraw/zinc/19/60/66/738196066.db2.gz ICKOFJLQAMHCFY-UHFFFAOYSA-N -2 1 364.398 2.707 20 0 FFADML CC[C@H](C)C[C@@H]([N-]S(=O)(=O)c1c(Cl)ccnc1Cl)C(=O)[O-] ZINC000776613981 738215209 /nfs/dbraw/zinc/21/52/09/738215209.db2.gz CZEMKDYGGTZGGR-IONNQARKSA-N -2 1 355.243 2.556 20 0 FFADML O=C([N-]c1cnoc1)c1cc(Br)c(C(=O)[N-]c2cnoc2)o1 ZINC000791550569 739578720 /nfs/dbraw/zinc/57/87/20/739578720.db2.gz GJKVFBHJJGXHHA-UHFFFAOYSA-N -2 1 367.115 2.523 20 0 FFADML Cc1cc(F)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)nc1C ZINC000793430992 739780633 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FFADML COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)[N-]c1cc(C(C)C)[nH]n1 ZINC000325593150 971229308 /nfs/dbraw/zinc/22/93/08/971229308.db2.gz NEGLVUBDUDNPIG-UHFFFAOYSA-N -2 1 373.818 2.694 20 0 FFADML O=C([O-])CCC(=O)Nc1cc([O-])c(Br)cc1Br ZINC001594996858 951089197 /nfs/dbraw/zinc/08/91/97/951089197.db2.gz QZWYJTDVAVSZBT-UHFFFAOYSA-N -2 1 366.993 2.721 20 0 FFADML Cc1cc(C(=O)N2CC3(CC=CC3)[C@@H]2C(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000649141370 1013231929 /nfs/dbraw/zinc/23/19/29/1013231929.db2.gz JNMNGQGWMZQLFA-AWEZNQCLSA-N -2 1 354.410 2.561 20 0 FFADML O=C([O-])[C@@]1(C(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)CC=CCC1 ZINC000653304384 1014299277 /nfs/dbraw/zinc/29/92/77/1014299277.db2.gz KZHVFGQSNMAOGZ-FQEVSTJZSA-N -2 1 357.406 2.625 20 0 FFADML Nc1cnc2c(cccc2NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c1 ZINC001167937272 978213405 /nfs/dbraw/zinc/21/34/05/978213405.db2.gz BFVPHBICOQYLFE-UHFFFAOYSA-N -2 1 355.334 2.902 20 0 FFADML Cc1cc(C(=O)NC2(c3ccccc3F)CCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000648538337 981512128 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