smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ccc(Br)cc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000000681193 551524322 /nfs/dbraw/zinc/52/43/22/551524322.db2.gz FJMBDOWPPTVCGZ-UHFFFAOYSA-N -2 3 525.402 3.822 50 0 KHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]C(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000000721342 551537792 /nfs/dbraw/zinc/53/77/92/551537792.db2.gz ATHLTWNVPUNNOA-UHFFFAOYSA-N -2 3 549.453 3.949 50 0 KHAAHL COc1cc([N-]S(=O)(=O)c2ccc([N-]C(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nc(OC)n1 ZINC000001274692 551635469 /nfs/dbraw/zinc/63/54/69/551635469.db2.gz KIPKLJRIRCSRRC-UHFFFAOYSA-N -2 3 579.479 3.957 50 0 KHAAHL COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(-c4cccc(C(F)(F)F)c4)c1[O-])N(C)CC3)OCO2 ZINC000001322147 551641776 /nfs/dbraw/zinc/64/17/76/551641776.db2.gz YPPBUSDEFOZDFN-KRWDZBQOSA-N -2 3 507.490 3.560 50 0 biogenic KHAAHL COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(-c4cccc(C(F)(F)F)c4)c1[O-])N(C)CC3)OCO2 ZINC000001322149 551641828 /nfs/dbraw/zinc/64/18/28/551641828.db2.gz YPPBUSDEFOZDFN-QGZVFWFLSA-N -2 3 507.490 3.560 50 0 biogenic KHAAHL O=C(Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1 ZINC000001576968 551684970 /nfs/dbraw/zinc/68/49/70/551684970.db2.gz PCGISRHGYLRXSR-UHFFFAOYSA-N -3 3 504.498 3.542 50 0 in-vitro KHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]C(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000001645399 551687635 /nfs/dbraw/zinc/68/76/35/551687635.db2.gz AZZCLSSLIAFDBY-UHFFFAOYSA-N -2 3 529.463 3.681 50 0 KHAAHL CCOC(=O)NC([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F ZINC000002050576 551738561 /nfs/dbraw/zinc/73/85/61/551738561.db2.gz VKLIUPRGYZUSTA-UHFFFAOYSA-N -2 3 515.436 3.873 50 0 KHAAHL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000002116527 551769409 /nfs/dbraw/zinc/76/94/09/551769409.db2.gz LHOWQEKIAXDDCQ-QFIPXVFZSA-N -2 3 556.527 3.609 50 0 biogenic KHAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000002196008 551791968 /nfs/dbraw/zinc/79/19/68/551791968.db2.gz YHSRVCSUHVYVRU-HXUWFJFHSA-N -2 3 528.534 3.608 50 0 KHAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000002201804 551792865 /nfs/dbraw/zinc/79/28/65/551792865.db2.gz FRTLUKMXPFRRIC-RDJZCZTQSA-N -2 3 521.165 3.509 50 0 KHAAHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)c1 ZINC000002882078 552208820 /nfs/dbraw/zinc/20/88/20/552208820.db2.gz LDODWIBIYBCYSB-UHFFFAOYSA-N -2 3 512.993 3.967 50 0 KHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)c(OC)c1 ZINC000002884451 552209025 /nfs/dbraw/zinc/20/90/25/552209025.db2.gz JKUDHWJECHEUQE-UHFFFAOYSA-N -2 3 512.993 3.967 50 0 KHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]C(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000002937653 552227409 /nfs/dbraw/zinc/22/74/09/552227409.db2.gz KXFXPSSIIMSYTA-UHFFFAOYSA-N -2 3 531.435 3.653 50 0 KHAAHL O=C1c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3ccccc3[O-])C4=O)cc2C(=O)N1c1ccccc1[O-] ZINC000002981400 552250472 /nfs/dbraw/zinc/25/04/72/552250472.db2.gz IETJLYZTOUXSCA-UHFFFAOYSA-N -2 3 540.509 3.532 50 0 KHAAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)[O-])c2)cc1 ZINC000003275036 552333625 /nfs/dbraw/zinc/33/36/25/552333625.db2.gz TUULOZKOYXUBCT-UHFFFAOYSA-N -2 3 520.585 3.784 50 0 KHAAHL CCOc1ccc(S(=O)(=O)[N-]c2cc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)[O-])c2)cc1 ZINC000003275036 552333623 /nfs/dbraw/zinc/33/36/23/552333623.db2.gz TUULOZKOYXUBCT-UHFFFAOYSA-N -3 3 520.585 3.784 50 0 KHAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003991792 552424865 /nfs/dbraw/zinc/42/48/65/552424865.db2.gz UDMRXCLFWOKOLN-JOCHJYFZSA-N -2 3 587.964 3.603 50 0 KHAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F ZINC000003991793 552425175 /nfs/dbraw/zinc/42/51/75/552425175.db2.gz UDMRXCLFWOKOLN-QFIPXVFZSA-N -2 3 587.964 3.603 50 0 KHAAHL CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000004245675 552452623 /nfs/dbraw/zinc/45/26/23/552452623.db2.gz YJQPYGGHQPGBLI-CTDWIVFPSA-N -2 3 612.632 3.627 50 0 KHAAHL O=C(NCCC1=CCCCC1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000004647484 552470875 /nfs/dbraw/zinc/47/08/75/552470875.db2.gz RQUOZEGOQMFNTG-UHFFFAOYSA-N -2 3 509.584 3.720 50 0 KHAAHL O=C(NCCC1=CCCCC1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000004647484 552470873 /nfs/dbraw/zinc/47/08/73/552470873.db2.gz RQUOZEGOQMFNTG-UHFFFAOYSA-N -2 3 509.584 3.720 50 0 KHAAHL O=C(NCCc1ccc(Cl)cc1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000004647518 552470794 /nfs/dbraw/zinc/47/07/94/552470794.db2.gz KVTQLTTZPCUBRR-UHFFFAOYSA-N -2 3 539.997 3.726 50 0 KHAAHL O=C(NCCc1ccc(Cl)cc1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000004647518 552470793 /nfs/dbraw/zinc/47/07/93/552470793.db2.gz KVTQLTTZPCUBRR-UHFFFAOYSA-N -2 3 539.997 3.726 50 0 KHAAHL O=C(NCc1cccnc1)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181390 552561606 /nfs/dbraw/zinc/56/16/06/552561606.db2.gz CRTHHBPYLXFOJA-UHFFFAOYSA-N -2 3 502.474 3.673 50 0 KHAAHL O=C(NCc1cccnc1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181390 552561604 /nfs/dbraw/zinc/56/16/04/552561604.db2.gz CRTHHBPYLXFOJA-UHFFFAOYSA-N -2 3 502.474 3.673 50 0 KHAAHL CC(C)OCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181413 552561743 /nfs/dbraw/zinc/56/17/43/552561743.db2.gz GXQZFJBPOKVZTQ-UHFFFAOYSA-N -2 3 511.522 3.893 50 0 KHAAHL CC(C)OCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181413 552561740 /nfs/dbraw/zinc/56/17/40/552561740.db2.gz GXQZFJBPOKVZTQ-UHFFFAOYSA-N -2 3 511.522 3.893 50 0 KHAAHL COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3c2[O-])cc1OC ZINC000006181434 552562220 /nfs/dbraw/zinc/56/22/20/552562220.db2.gz HOYDSOUZQFZORK-UHFFFAOYSA-N -2 3 535.622 3.935 50 0 KHAAHL COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3c2=O)cc1OC ZINC000006181434 552562218 /nfs/dbraw/zinc/56/22/18/552562218.db2.gz HOYDSOUZQFZORK-UHFFFAOYSA-N -2 3 535.622 3.935 50 0 KHAAHL COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3c2[O-])cc1OC ZINC000006181448 552562096 /nfs/dbraw/zinc/56/20/96/552562096.db2.gz IJEQPSRDIRIRJI-UHFFFAOYSA-N -2 3 521.595 3.627 50 0 KHAAHL COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3c2=O)cc1OC ZINC000006181448 552562094 /nfs/dbraw/zinc/56/20/94/552562094.db2.gz IJEQPSRDIRIRJI-UHFFFAOYSA-N -2 3 521.595 3.627 50 0 KHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccc5c(c4)OCO5)c([O-])c3c2)cc1 ZINC000006181496 552562296 /nfs/dbraw/zinc/56/22/96/552562296.db2.gz VWUBZJPAHHYYKT-UHFFFAOYSA-N -2 3 505.552 3.550 50 0 KHAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccc5c(c4)OCO5)c(=O)c3c2)cc1 ZINC000006181496 552562294 /nfs/dbraw/zinc/56/22/94/552562294.db2.gz VWUBZJPAHHYYKT-UHFFFAOYSA-N -2 3 505.552 3.550 50 0 KHAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c([O-])c2c1 ZINC000006181504 552562245 /nfs/dbraw/zinc/56/22/45/552562245.db2.gz CRVCLQDCLZAETC-UHFFFAOYSA-N -2 3 505.552 3.550 50 0 KHAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)c2c1 ZINC000006181504 552562242 /nfs/dbraw/zinc/56/22/42/552562242.db2.gz CRVCLQDCLZAETC-UHFFFAOYSA-N -2 3 505.552 3.550 50 0 KHAAHL C[C@H](NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-])c1ccccc1 ZINC000006181505 552562305 /nfs/dbraw/zinc/56/23/05/552562305.db2.gz YXQHSQLKOOADDR-INIZCTEOSA-N -2 3 505.552 3.591 50 0 KHAAHL C[C@H](NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O)c1ccccc1 ZINC000006181505 552562302 /nfs/dbraw/zinc/56/23/02/552562302.db2.gz YXQHSQLKOOADDR-INIZCTEOSA-N -2 3 505.552 3.591 50 0 KHAAHL C[C@@H](NC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-])c1ccccc1 ZINC000006181506 552562143 /nfs/dbraw/zinc/56/21/43/552562143.db2.gz YXQHSQLKOOADDR-MRXNPFEDSA-N -2 3 505.552 3.591 50 0 KHAAHL C[C@@H](NC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O)c1ccccc1 ZINC000006181506 552562140 /nfs/dbraw/zinc/56/21/40/552562140.db2.gz YXQHSQLKOOADDR-MRXNPFEDSA-N -2 3 505.552 3.591 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4OC)c([O-])c3c2)cc1 ZINC000006181512 552562059 /nfs/dbraw/zinc/56/20/59/552562059.db2.gz OTOFHNKSGFTYTF-UHFFFAOYSA-N -2 3 507.568 3.666 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccccc4OC)c(=O)c3c2)cc1 ZINC000006181512 552562056 /nfs/dbraw/zinc/56/20/56/552562056.db2.gz OTOFHNKSGFTYTF-UHFFFAOYSA-N -2 3 507.568 3.666 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c([O-])c3c2)cc1 ZINC000006181514 552562264 /nfs/dbraw/zinc/56/22/64/552562264.db2.gz YZKUUNSHTIPULH-KRWDZBQOSA-N -2 3 549.605 3.990 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)cc1 ZINC000006181514 552562262 /nfs/dbraw/zinc/56/22/62/552562262.db2.gz YZKUUNSHTIPULH-KRWDZBQOSA-N -2 3 549.605 3.990 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c([O-])c3c2)cc1 ZINC000006181515 552562286 /nfs/dbraw/zinc/56/22/86/552562286.db2.gz YZKUUNSHTIPULH-QGZVFWFLSA-N -2 3 549.605 3.990 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)cc1 ZINC000006181515 552562284 /nfs/dbraw/zinc/56/22/84/552562284.db2.gz YZKUUNSHTIPULH-QGZVFWFLSA-N -2 3 549.605 3.990 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(OC)c(OC)c4)c([O-])c3c2)cc1 ZINC000006181516 552562276 /nfs/dbraw/zinc/56/22/76/552562276.db2.gz ZAOJQLYKMVAYDO-UHFFFAOYSA-N -2 3 551.621 3.717 50 0 KHAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(OC)c(OC)c4)c(=O)c3c2)cc1 ZINC000006181516 552562274 /nfs/dbraw/zinc/56/22/74/552562274.db2.gz ZAOJQLYKMVAYDO-UHFFFAOYSA-N -2 3 551.621 3.717 50 0 KHAAHL COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3c2[O-])cc1OC ZINC000006181529 552562620 /nfs/dbraw/zinc/56/26/20/552562620.db2.gz JYBAHTFGEHENBI-UHFFFAOYSA-N -2 3 535.622 3.935 50 0 KHAAHL COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3c2=O)cc1OC ZINC000006181529 552562617 /nfs/dbraw/zinc/56/26/17/552562617.db2.gz JYBAHTFGEHENBI-UHFFFAOYSA-N -2 3 535.622 3.935 50 0 KHAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccc5c(c4)OCO5)c([O-])c3c2)c1 ZINC000006181531 552562670 /nfs/dbraw/zinc/56/26/70/552562670.db2.gz PNYOVXCXTWATHP-UHFFFAOYSA-N -2 3 505.552 3.604 50 0 KHAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccc5c(c4)OCO5)c(=O)c3c2)c1 ZINC000006181531 552562667 /nfs/dbraw/zinc/56/26/67/552562667.db2.gz PNYOVXCXTWATHP-UHFFFAOYSA-N -2 3 505.552 3.604 50 0 KHAAHL CSc1nc(N)c(C(c2cn(-c3ccccc3)nc2-c2cccs2)c2c(N)nc(SC)[n-]c2=O)c(=O)[n-]1 ZINC000008426378 553018076 /nfs/dbraw/zinc/01/80/76/553018076.db2.gz DZWMFJYBFLIORN-UHFFFAOYSA-N -2 3 550.695 3.556 50 0 KHAAHL CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1[O-] ZINC000008583490 553079741 /nfs/dbraw/zinc/07/97/41/553079741.db2.gz QAUWOFGJWVDEJU-UHFFFAOYSA-N -2 3 503.646 3.991 50 0 aggregator KHAAHL CCCCSCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1=O ZINC000008583490 553079739 /nfs/dbraw/zinc/07/97/39/553079739.db2.gz QAUWOFGJWVDEJU-UHFFFAOYSA-N -2 3 503.646 3.991 50 0 aggregator KHAAHL Cc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(N)[nH]c(=S)[n-]c2=O)c2c(N)[nH]c(=S)[n-]c2=O)cc1 ZINC000008636903 553105637 /nfs/dbraw/zinc/10/56/37/553105637.db2.gz KDEJECUWENWBMG-UHFFFAOYSA-N -2 3 530.639 3.684 50 0 KHAAHL O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-])c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000008685516 553114603 /nfs/dbraw/zinc/11/46/03/553114603.db2.gz AZPWNADOCZIEAW-UHFFFAOYSA-N -2 3 533.603 3.759 50 0 KHAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(Cl)cc4)c([O-])c3c2)c1 ZINC000008813200 553150553 /nfs/dbraw/zinc/15/05/53/553150553.db2.gz IJCRDQGVPNAEFV-UHFFFAOYSA-N -2 3 511.987 3.963 50 0 KHAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)c1 ZINC000008813200 553150550 /nfs/dbraw/zinc/15/05/50/553150550.db2.gz IJCRDQGVPNAEFV-UHFFFAOYSA-N -2 3 511.987 3.963 50 0 KHAAHL CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000011616153 553339539 /nfs/dbraw/zinc/33/95/39/553339539.db2.gz YJQPYGGHQPGBLI-TXGFFYAOSA-N -2 3 612.632 3.627 50 0 world KHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000012659723 553411525 /nfs/dbraw/zinc/41/15/25/553411525.db2.gz XQTUNLGDJJZEPO-UHFFFAOYSA-N -2 3 510.977 3.721 50 0 KHAAHL CCCn1nc(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2[O-])c2ccccc2c1=O ZINC000013129284 553450608 /nfs/dbraw/zinc/45/06/08/553450608.db2.gz QFLPSZWUKLFWDO-UHFFFAOYSA-N -2 3 508.556 3.574 50 0 KHAAHL CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000014879999 553520710 /nfs/dbraw/zinc/52/07/10/553520710.db2.gz YJQPYGGHQPGBLI-KGSXXDOSSA-N -2 3 612.632 3.627 50 0 biogenic,world KHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1 ZINC000015940641 553543217 /nfs/dbraw/zinc/54/32/17/553543217.db2.gz UXWOINIJVVABCO-UHFFFAOYSA-N -3 3 504.586 3.920 50 0 KHAAHL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)[N-]c2ccc(C)cc2C)ccc1C ZINC000015980760 553548619 /nfs/dbraw/zinc/54/86/19/553548619.db2.gz QIIDKVSQIJICAP-UHFFFAOYSA-N -3 3 504.586 3.920 50 0 KHAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)ccc2-3)cc1 ZINC000017376318 553594896 /nfs/dbraw/zinc/59/48/96/553594896.db2.gz MQNYXWZTCHLBQC-UHFFFAOYSA-N -4 3 578.580 3.896 50 0 KHAAHL CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000017611745 553599020 /nfs/dbraw/zinc/59/90/20/553599020.db2.gz YJQPYGGHQPGBLI-ONJQCEQUSA-N -2 3 612.632 3.627 50 0 KHAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)c1 ZINC000025392697 553807623 /nfs/dbraw/zinc/80/76/23/553807623.db2.gz IATMCTKSUZOPPG-UHFFFAOYSA-N -3 3 511.375 3.749 50 0 KHAAHL CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@@H](C)C(=O)[O-])s2)cc1 ZINC000028155825 553837643 /nfs/dbraw/zinc/83/76/43/553837643.db2.gz UFPFQJKZKGHBMR-WQTXXOFMSA-N -2 3 508.600 3.522 50 0 KHAAHL CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@@H](C)C(=O)[O-])s2)cc1 ZINC000028155835 553837814 /nfs/dbraw/zinc/83/78/14/553837814.db2.gz UFPFQJKZKGHBMR-SSKFGXFMSA-N -2 3 508.600 3.522 50 0 KHAAHL O=S(=O)([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1/C=C/c1ccc([N-]S(=O)(=O)c2ccccc2)cc1S(=O)(=O)[O-] ZINC000029492403 1066490192 /nfs/dbraw/zinc/49/01/92/1066490192.db2.gz YSGHGLXQMSKOSR-VAWYXSNFSA-N -4 3 650.734 3.952 50 0 KHAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1 ZINC000032985161 553885613 /nfs/dbraw/zinc/88/56/13/553885613.db2.gz IBPHGTJIXPYBIX-UHFFFAOYSA-N -2 3 519.421 3.638 50 0 KHAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(Cl)ccc4OC)ccc3n2)CC1 ZINC000032985229 553885870 /nfs/dbraw/zinc/88/58/70/553885870.db2.gz BOCFTSMVQCRUHZ-UHFFFAOYSA-N -2 3 519.023 3.928 50 0 KHAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(Cl)ccc4OC)ccc3n2)CC1 ZINC000032985230 553886006 /nfs/dbraw/zinc/88/60/06/553886006.db2.gz KLXIZYQASRZYTG-UHFFFAOYSA-N -2 3 504.996 3.538 50 0 KHAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(OC)c(Cl)c4)ccc3n2)CC1 ZINC000032985231 553885905 /nfs/dbraw/zinc/88/59/05/553885905.db2.gz MUCKUIPCJSMCAP-UHFFFAOYSA-N -2 3 519.023 3.928 50 0 KHAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(OC)c(Cl)c4)ccc3n2)CC1 ZINC000032985232 553885890 /nfs/dbraw/zinc/88/58/90/553885890.db2.gz HFLZOBMSPOTUEU-UHFFFAOYSA-N -2 3 504.996 3.538 50 0 KHAAHL O=C([O-])c1cc(N2CCN(c3ccccn3)CC2)nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc21 ZINC000033256321 553915231 /nfs/dbraw/zinc/91/52/31/553915231.db2.gz ITNNRSSXRGERAK-UHFFFAOYSA-N -2 3 507.547 3.595 50 0 KHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033256347 553915075 /nfs/dbraw/zinc/91/50/75/553915075.db2.gz XZKBVDXSHYDTPX-UHFFFAOYSA-N -2 3 503.584 3.764 50 0 KHAAHL CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])C1 ZINC000059513604 554400695 /nfs/dbraw/zinc/40/06/95/554400695.db2.gz VFXRYKKXXJCAAW-OAHLLOKOSA-N -2 3 551.543 3.763 50 0 KHAAHL CCOC(=O)[C@@H]1CCCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)C1 ZINC000059513604 554400694 /nfs/dbraw/zinc/40/06/94/554400694.db2.gz VFXRYKKXXJCAAW-OAHLLOKOSA-N -2 3 551.543 3.763 50 0 KHAAHL CCOC(=O)[C@H]1CCCN(C(=O)c2cnc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2[O-])C1 ZINC000059513605 554400770 /nfs/dbraw/zinc/40/07/70/554400770.db2.gz VFXRYKKXXJCAAW-HNNXBMFYSA-N -2 3 551.543 3.763 50 0 KHAAHL CCOC(=O)[C@H]1CCCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3c2=O)C1 ZINC000059513605 554400766 /nfs/dbraw/zinc/40/07/66/554400766.db2.gz VFXRYKKXXJCAAW-HNNXBMFYSA-N -2 3 551.543 3.763 50 0 KHAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c([O-])c3c2)c1 ZINC000059513841 554401022 /nfs/dbraw/zinc/40/10/22/554401022.db2.gz XWNNGZJLFXTORA-INIZCTEOSA-N -2 3 535.578 3.600 50 0 KHAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)c1 ZINC000059513841 554401019 /nfs/dbraw/zinc/40/10/19/554401019.db2.gz XWNNGZJLFXTORA-INIZCTEOSA-N -2 3 535.578 3.600 50 0 KHAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c([O-])c3c2)c1 ZINC000059513846 554401059 /nfs/dbraw/zinc/40/10/59/554401059.db2.gz XWNNGZJLFXTORA-MRXNPFEDSA-N -2 3 535.578 3.600 50 0 KHAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)c1 ZINC000059513846 554401057 /nfs/dbraw/zinc/40/10/57/554401057.db2.gz XWNNGZJLFXTORA-MRXNPFEDSA-N -2 3 535.578 3.600 50 0 KHAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(I)c3)cc2)cc1 ZINC000059620502 554414000 /nfs/dbraw/zinc/41/40/00/554414000.db2.gz VFBUTHNUUGBHBG-UHFFFAOYSA-N -2 3 574.418 3.910 50 0 KHAAHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000059620890 554414585 /nfs/dbraw/zinc/41/45/85/554414585.db2.gz ORYVWFNWHSDKLU-UHFFFAOYSA-N -2 3 524.418 3.874 50 0 KHAAHL COc1ccc2cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)ccc2c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000059627220 554415608 /nfs/dbraw/zinc/41/56/08/554415608.db2.gz HUCWKFXZFQVNGY-UHFFFAOYSA-N -4 3 556.574 3.846 50 0 KHAAHL COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113884 553724720 /nfs/dbraw/zinc/72/47/20/553724720.db2.gz HCOXAWGAAMIQFQ-LJQANCHMSA-N -2 3 500.507 3.757 50 0 biogenic KHAAHL COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096113885 553724735 /nfs/dbraw/zinc/72/47/35/553724735.db2.gz HCOXAWGAAMIQFQ-IBGZPJMESA-N -2 3 500.507 3.757 50 0 biogenic KHAAHL CN1CCN(C(=O)C[C@@H](c2cccc(O)c2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000096114965 553725424 /nfs/dbraw/zinc/72/54/24/553725424.db2.gz OFWSQTIKUYYJOW-NRFANRHFSA-N -2 3 500.551 3.873 50 0 biogenic KHAAHL CN1CCN(C(=O)C[C@H](c2cccc(O)c2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000096114966 553725372 /nfs/dbraw/zinc/72/53/72/553725372.db2.gz OFWSQTIKUYYJOW-OAQYLSRUSA-N -2 3 500.551 3.873 50 0 biogenic KHAAHL COc1cc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000096115111 553725727 /nfs/dbraw/zinc/72/57/27/553725727.db2.gz GVWSWOAJVOGUMJ-LJQANCHMSA-N -2 3 517.534 3.966 50 0 biogenic KHAAHL COc1cc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000096115112 553725767 /nfs/dbraw/zinc/72/57/67/553725767.db2.gz GVWSWOAJVOGUMJ-IBGZPJMESA-N -2 3 517.534 3.966 50 0 biogenic KHAAHL COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000096115819 553726616 /nfs/dbraw/zinc/72/66/16/553726616.db2.gz BYJWYAKSIHEZSP-LJQANCHMSA-N -2 3 517.534 3.966 50 0 biogenic KHAAHL COc1ccc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000096115820 553726594 /nfs/dbraw/zinc/72/65/94/553726594.db2.gz BYJWYAKSIHEZSP-IBGZPJMESA-N -2 3 517.534 3.966 50 0 biogenic KHAAHL O=C([O-])c1ccc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000096116188 553726794 /nfs/dbraw/zinc/72/67/94/553726794.db2.gz GIZANYXPSNFTTP-FQEVSTJZSA-N -3 3 515.518 3.950 50 0 biogenic KHAAHL O=C([O-])c1ccc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000096116189 553726879 /nfs/dbraw/zinc/72/68/79/553726879.db2.gz GIZANYXPSNFTTP-HXUWFJFHSA-N -3 3 515.518 3.950 50 0 biogenic KHAAHL CN1CCN(C(=O)C[C@@H](c2ccc(O)cc2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000096222478 553730810 /nfs/dbraw/zinc/73/08/10/553730810.db2.gz GMHSJGFXROZDRP-NRFANRHFSA-N -2 3 500.551 3.873 50 0 biogenic KHAAHL CN1CCN(C(=O)C[C@H](c2ccc(O)cc2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000096222480 553731260 /nfs/dbraw/zinc/73/12/60/553731260.db2.gz GMHSJGFXROZDRP-OAQYLSRUSA-N -2 3 500.551 3.873 50 0 biogenic KHAAHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270862 553731738 /nfs/dbraw/zinc/73/17/38/553731738.db2.gz CZGVOBIGEBDYTP-VSGBNLITSA-N -2 3 546.686 3.908 50 0 investigational KHAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000097955846 553834693 /nfs/dbraw/zinc/83/46/93/553834693.db2.gz YHSRVCSUHVYVRU-FQEVSTJZSA-N -2 3 528.534 3.608 50 0 KHAAHL Cc1c([O-])ccc2c(C)c(CC(=O)N3CCC(C(=O)NCCCCCC(=O)[O-])(c4ccccc4)CC3)c(=O)oc12 ZINC000097956997 553843556 /nfs/dbraw/zinc/84/35/56/553843556.db2.gz QEGNRCLGGDVYBT-UHFFFAOYSA-N -2 3 548.636 3.980 50 0 KHAAHL COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCCO2 ZINC000097971859 553963570 /nfs/dbraw/zinc/96/35/70/553963570.db2.gz ZEJDJMCHWAOSTK-NRFANRHFSA-N -2 3 572.614 3.947 50 0 biogenic KHAAHL COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCCO2 ZINC000097971860 553963687 /nfs/dbraw/zinc/96/36/87/553963687.db2.gz ZEJDJMCHWAOSTK-OAQYLSRUSA-N -2 3 572.614 3.947 50 0 biogenic KHAAHL COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCO2 ZINC000097971880 553963518 /nfs/dbraw/zinc/96/35/18/553963518.db2.gz KSFLTEQSOXQOMK-FQEVSTJZSA-N -2 3 558.587 3.905 50 0 biogenic KHAAHL COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCO2 ZINC000097971881 553963424 /nfs/dbraw/zinc/96/34/24/553963424.db2.gz KSFLTEQSOXQOMK-HXUWFJFHSA-N -2 3 558.587 3.905 50 0 biogenic KHAAHL COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000097971987 553965086 /nfs/dbraw/zinc/96/50/86/553965086.db2.gz LPZNSAKESXBWDU-FQEVSTJZSA-N -2 3 530.577 3.881 50 0 biogenic KHAAHL COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000097971988 553964836 /nfs/dbraw/zinc/96/48/36/553964836.db2.gz LPZNSAKESXBWDU-HXUWFJFHSA-N -2 3 530.577 3.881 50 0 biogenic KHAAHL CN1CCN(C(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097972055 553965714 /nfs/dbraw/zinc/96/57/14/553965714.db2.gz OFLKMXGDNUJBEQ-FQEVSTJZSA-N -2 3 528.561 3.896 50 0 biogenic KHAAHL CN1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097972056 553965639 /nfs/dbraw/zinc/96/56/39/553965639.db2.gz OFLKMXGDNUJBEQ-HXUWFJFHSA-N -2 3 528.561 3.896 50 0 biogenic KHAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3[O-])cc2)cc1 ZINC000097976794 553972821 /nfs/dbraw/zinc/97/28/21/553972821.db2.gz DZSSCCSSLYHVGH-UHFFFAOYSA-N -2 3 529.640 3.928 50 0 KHAAHL CC(=O)NCc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)cc1 ZINC000097981270 553992624 /nfs/dbraw/zinc/99/26/24/553992624.db2.gz ADGHFJKKGKIBGA-UHFFFAOYSA-N -2 3 538.445 3.687 50 0 KHAAHL COc1cc(Cc2cc(OC)c(OC)cc2[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000098007401 554063853 /nfs/dbraw/zinc/06/38/53/554063853.db2.gz HUXCYYPENYKZGQ-UHFFFAOYSA-N -2 3 740.769 3.575 50 0 KHAAHL COc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000098045679 554133282 /nfs/dbraw/zinc/13/32/82/554133282.db2.gz YNONQZVVRZQPFD-UHFFFAOYSA-N -2 3 543.410 3.773 50 0 KHAAHL COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1cc(I)c([O-])c(I)c1[O-] ZINC000100556292 554416362 /nfs/dbraw/zinc/41/63/62/554416362.db2.gz ZABUKKKHIARDJH-GFCCVEGCSA-N -2 3 596.111 3.809 50 0 KHAAHL COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(I)c([O-])c(I)c1[O-] ZINC000100556295 554416308 /nfs/dbraw/zinc/41/63/08/554416308.db2.gz ZABUKKKHIARDJH-LBPRGKRZSA-N -2 3 596.111 3.809 50 0 KHAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100936374 554530439 /nfs/dbraw/zinc/53/04/39/554530439.db2.gz FRTLUKMXPFRRIC-NVXWUHKLSA-N -2 3 521.165 3.509 50 0 KHAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100936377 554530431 /nfs/dbraw/zinc/53/04/31/554530431.db2.gz FRTLUKMXPFRRIC-WBVHZDCISA-N -2 3 521.165 3.509 50 0 KHAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100936382 554530448 /nfs/dbraw/zinc/53/04/48/554530448.db2.gz FRTLUKMXPFRRIC-DOTOQJQBSA-N -2 3 521.165 3.509 50 0 KHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314091 554910253 /nfs/dbraw/zinc/91/02/53/554910253.db2.gz JEMUUCAYLRISAW-UHFFFAOYSA-N -2 3 532.626 3.776 50 0 KHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314655 554911031 /nfs/dbraw/zinc/91/10/31/554911031.db2.gz MSIAAOGAOFLOLP-UHFFFAOYSA-N -2 3 533.610 3.854 50 0 KHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314768 554911321 /nfs/dbraw/zinc/91/13/21/554911321.db2.gz QZKLKBHEFRMYTF-UHFFFAOYSA-N -2 3 532.626 3.776 50 0 KHAAHL CCOC(=O)[C@@]([N-]c1cc([C@]([O-])(C(=O)OCC)C(F)(F)F)ccc1OC)(NC(=O)c1ccccc1)C(F)(F)F ZINC000102887643 555119809 /nfs/dbraw/zinc/11/98/09/555119809.db2.gz ALROULMQKPXAPP-FCHUYYIVSA-N -2 3 566.451 3.672 50 0 KHAAHL CCOC(=O)[C@]([O-])(c1ccc(OC)c([N-][C@@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000102887645 555119921 /nfs/dbraw/zinc/11/99/21/555119921.db2.gz ALROULMQKPXAPP-FGZHOGPDSA-N -2 3 566.451 3.672 50 0 KHAAHL CCOC(=O)[C@@]([O-])(c1ccc(OC)c([N-][C@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000102887647 555119916 /nfs/dbraw/zinc/11/99/16/555119916.db2.gz ALROULMQKPXAPP-VXKWHMMOSA-N -2 3 566.451 3.672 50 0 KHAAHL CCOC(=O)[C@]([O-])(c1ccc(OC)c([N-][C@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000102887649 555119827 /nfs/dbraw/zinc/11/98/27/555119827.db2.gz ALROULMQKPXAPP-YADHBBJMSA-N -2 3 566.451 3.672 50 0 KHAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000102933915 555160993 /nfs/dbraw/zinc/16/09/93/555160993.db2.gz AXXHHKIUDALAKO-UHFFFAOYSA-N -2 3 586.475 3.773 50 0 KHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000102938478 555166999 /nfs/dbraw/zinc/16/69/99/555166999.db2.gz SUMAZCUNRMKPNK-UHFFFAOYSA-N -2 3 545.639 3.629 50 0 KHAAHL O=S(=O)([N-]c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccc(F)cc1 ZINC000102972449 555182154 /nfs/dbraw/zinc/18/21/54/555182154.db2.gz IOTKINPAUPDDPX-UHFFFAOYSA-N -2 3 526.011 3.917 50 0 KHAAHL O=S(=O)([N-]c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccccc1F ZINC000102972550 555182479 /nfs/dbraw/zinc/18/24/79/555182479.db2.gz XRYXPMTXMOJGQW-UHFFFAOYSA-N -2 3 526.011 3.917 50 0 KHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccccc3OC)c2)cc1 ZINC000102972751 555182766 /nfs/dbraw/zinc/18/27/66/555182766.db2.gz LZIHBBUDQLPELZ-UHFFFAOYSA-N -2 3 547.655 3.532 50 0 KHAAHL O=C(C[N-]S(=O)(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000103000526 555200236 /nfs/dbraw/zinc/20/02/36/555200236.db2.gz PSZZVEZBIQCXIF-UHFFFAOYSA-N -2 3 531.509 3.562 50 0 KHAAHL O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000103002267 555201709 /nfs/dbraw/zinc/20/17/09/555201709.db2.gz MLNOIAMBNAPKTD-UHFFFAOYSA-N -2 3 558.041 3.662 50 0 KHAAHL O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000103048446 555229952 /nfs/dbraw/zinc/22/99/52/555229952.db2.gz ORCWWTXULQFDPQ-UHFFFAOYSA-N -2 3 568.055 3.773 50 0 KHAAHL CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000104996648 562825152 /nfs/dbraw/zinc/82/51/52/562825152.db2.gz YJQPYGGHQPGBLI-RRYSNUMESA-N -2 3 612.632 3.627 50 0 KHAAHL CCOC(=O)[C@@]([N-]c1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1OC)(NC(=O)c1ccccc1)C(F)(F)F ZINC000108805716 571426580 /nfs/dbraw/zinc/42/65/80/571426580.db2.gz DQYRZKILWUOTQW-FCHUYYIVSA-N -2 3 566.451 3.672 50 0 KHAAHL CCOC(=O)[C@]([O-])(c1ccc([N-][C@@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000108805720 571426625 /nfs/dbraw/zinc/42/66/25/571426625.db2.gz DQYRZKILWUOTQW-FGZHOGPDSA-N -2 3 566.451 3.672 50 0 KHAAHL CCOC(=O)[C@@]([O-])(c1ccc([N-][C@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000108805723 571426569 /nfs/dbraw/zinc/42/65/69/571426569.db2.gz DQYRZKILWUOTQW-VXKWHMMOSA-N -2 3 566.451 3.672 50 0 KHAAHL CCOC(=O)[C@]([O-])(c1ccc([N-][C@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000108805727 571426647 /nfs/dbraw/zinc/42/66/47/571426647.db2.gz DQYRZKILWUOTQW-YADHBBJMSA-N -2 3 566.451 3.672 50 0 KHAAHL O=P([O-])([O-])COc1ccccc1OCCOc1ccccc1OCCOc1ccccc1OCP(=O)([O-])[O-] ZINC000110282425 1066492862 /nfs/dbraw/zinc/49/28/62/1066492862.db2.gz LOSRDQMOKAZQEU-UHFFFAOYSA-N -4 3 570.424 3.630 50 0 KHAAHL CC1(C)c2cc(S(=O)(=O)[O-])ccc2[N+](CCCS(=O)(=O)[O-])=C1/C=C/C=C/C=C1/N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000150339068 571457214 /nfs/dbraw/zinc/45/72/14/571457214.db2.gz DXNFHBGEJUCGKF-UHFFFAOYSA-O -3 3 759.923 3.906 50 0 KHAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])cc1CN1CCOCC1 ZINC000150392218 571474440 /nfs/dbraw/zinc/47/44/40/571474440.db2.gz ZCCRHJPDABXPPM-MHZLTWQESA-N -3 3 717.826 3.805 50 0 KHAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])cc1CN1CCOCC1 ZINC000150392221 571474391 /nfs/dbraw/zinc/47/43/91/571474391.db2.gz ZCCRHJPDABXPPM-HHHXNRCGSA-N -3 3 717.826 3.805 50 0 KHAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000150407466 571480137 /nfs/dbraw/zinc/48/01/37/571480137.db2.gz FKSKQNCJWGNUPQ-HSZRJFAPSA-N -2 3 651.542 3.977 50 0 KHAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000150407474 571480282 /nfs/dbraw/zinc/48/02/82/571480282.db2.gz FKSKQNCJWGNUPQ-QHCPKHFHSA-N -2 3 651.542 3.977 50 0 KHAAHL O=C([N-]c1nnc2nc(C(=C([O-])c3ccc(F)cc3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n12)Nc1ccc(Cl)cc1 ZINC000150409712 571482116 /nfs/dbraw/zinc/48/21/16/571482116.db2.gz OWCNFTLWZVKUPD-UHFFFAOYSA-N -2 3 745.479 3.687 50 0 KHAAHL O=C([N-]c1nnc2nc(C(=C([O-])c3cccs3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n12)Nc1ccc(Cl)cc1 ZINC000150409738 571482122 /nfs/dbraw/zinc/48/21/22/571482122.db2.gz UAOSBZWIRCOXAO-UHFFFAOYSA-N -2 3 733.518 3.610 50 0 KHAAHL COc1ccc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150410883 571483369 /nfs/dbraw/zinc/48/33/69/571483369.db2.gz QTGGYEPVYZNWEI-OAQYLSRUSA-N -2 3 636.800 3.942 50 0 KHAAHL COc1cccc(-n2c([O-])c([C@@H](c3ccc(OC)c(CN4CCOCC4)c3)c3c([O-])[nH]c(=S)n(-c4cccc(OC)c4)c3=O)c(=O)[n-]c2=S)c1 ZINC000150450559 571502475 /nfs/dbraw/zinc/50/24/75/571502475.db2.gz LKLLSCQONSLJLQ-MHZLTWQESA-N -3 3 717.826 3.805 50 0 KHAAHL COc1cccc(-n2c([O-])c([C@H](c3ccc(OC)c(CN4CCOCC4)c3)c3c([O-])[nH]c(=S)n(-c4cccc(OC)c4)c3=O)c(=O)[n-]c2=S)c1 ZINC000150450565 571502324 /nfs/dbraw/zinc/50/23/24/571502324.db2.gz LKLLSCQONSLJLQ-HHHXNRCGSA-N -3 3 717.826 3.805 50 0 KHAAHL COc1ccc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150622232 571523400 /nfs/dbraw/zinc/52/34/00/571523400.db2.gz QTGGYEPVYZNWEI-NRFANRHFSA-N -2 3 636.800 3.942 50 0 KHAAHL CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](C)C(=O)[O-])s2)cc1 ZINC000252445522 572261126 /nfs/dbraw/zinc/26/11/26/572261126.db2.gz UFPFQJKZKGHBMR-URZJWIJPSA-N -2 3 508.600 3.522 50 0 KHAAHL CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](C)C(=O)[O-])s2)cc1 ZINC000252445523 572261149 /nfs/dbraw/zinc/26/11/49/572261149.db2.gz UFPFQJKZKGHBMR-XGRCMKMKSA-N -2 3 508.600 3.522 50 0 KHAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCC[C@H]3C(=O)[O-])s2)cc1 ZINC000252498415 572261819 /nfs/dbraw/zinc/26/18/19/572261819.db2.gz RBOUEFLRNOSMPT-HJOGWXRNSA-N -2 3 534.638 3.872 50 0 KHAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCC[C@H]3C(=O)[O-])s2)cc1 ZINC000252498416 572261806 /nfs/dbraw/zinc/26/18/06/572261806.db2.gz RBOUEFLRNOSMPT-KMDXXIMOSA-N -2 3 534.638 3.872 50 0 KHAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCC[C@@H]3C(=O)[O-])s2)cc1 ZINC000252498417 572261814 /nfs/dbraw/zinc/26/18/14/572261814.db2.gz RBOUEFLRNOSMPT-SGNDLWITSA-N -2 3 534.638 3.872 50 0 KHAAHL CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)N3CCC[C@@H]3C(=O)[O-])s2)cc1 ZINC000252498418 572261809 /nfs/dbraw/zinc/26/18/09/572261809.db2.gz RBOUEFLRNOSMPT-TZRRMPRUSA-N -2 3 534.638 3.872 50 0 KHAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N4CCCC[C@H]4C(=O)[O-])s3)[C@H](c3ccccc3)C2)cc1 ZINC000252501910 572261907 /nfs/dbraw/zinc/26/19/07/572261907.db2.gz ULICAKPEEQBQDJ-VABKMULXSA-N -2 3 520.611 3.700 50 0 KHAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N4CCCC[C@@H]4C(=O)[O-])s3)[C@H](c3ccccc3)C2)cc1 ZINC000252501911 572261869 /nfs/dbraw/zinc/26/18/69/572261869.db2.gz ULICAKPEEQBQDJ-VJBWXMMDSA-N -2 3 520.611 3.700 50 0 KHAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N4CCCC[C@@H]4C(=O)[O-])s3)[C@@H](c3ccccc3)C2)cc1 ZINC000252501912 572261881 /nfs/dbraw/zinc/26/18/81/572261881.db2.gz ULICAKPEEQBQDJ-ZLNRFVROSA-N -2 3 520.611 3.700 50 0 KHAAHL COc1ccc(C2=NN(c3nc([O-])c(CC(=O)N4CCCC[C@H]4C(=O)[O-])s3)[C@@H](c3ccccc3)C2)cc1 ZINC000252501913 572261833 /nfs/dbraw/zinc/26/18/33/572261833.db2.gz ULICAKPEEQBQDJ-ZRBLBEILSA-N -2 3 520.611 3.700 50 0 KHAAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)cc(I)c3[O-])nc(N3CCOCC3)n2)cc1 ZINC000252625894 572270486 /nfs/dbraw/zinc/27/04/86/572270486.db2.gz QRKFPIQPPJSYLC-UHFFFAOYSA-N -2 3 688.224 3.721 50 0 KHAAHL O=C(NN=Cc1cc(I)cc(I)c1[O-])c1cc(Br)ccc1[O-] ZINC000254744302 1066850881 /nfs/dbraw/zinc/85/08/81/1066850881.db2.gz PUKQQINOAATNSI-UHFFFAOYSA-N -2 3 586.949 3.833 50 0 KHAAHL COc1cc(C=NNC(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)cc(Br)c1[O-] ZINC000254758386 1066851590 /nfs/dbraw/zinc/85/15/90/1066851590.db2.gz LIDDRCMHODLBGY-UHFFFAOYSA-N -2 3 510.391 3.790 50 0 KHAAHL