smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N-]N=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000254308743 1072846528 /nfs/dbraw/zinc/84/65/28/1072846528.db2.gz LMZVQLXSZBVKPZ-UHFFFAOYSA-N -2 3 551.934 5.098 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1Br ZINC000000659814 551515429 /nfs/dbraw/zinc/51/54/29/551515429.db2.gz WOYAAUKJCBYGJA-UHFFFAOYSA-N -2 3 545.864 5.021 50 0 KKAAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 ZINC000001192177 551622128 /nfs/dbraw/zinc/62/21/28/551622128.db2.gz AGMSQQBAYMSQOQ-UHFFFAOYSA-N -2 3 500.686 5.883 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000001512833 551683473 /nfs/dbraw/zinc/68/34/73/551683473.db2.gz INQPVUMDNLKHGH-UHFFFAOYSA-N -2 3 560.289 5.122 50 0 KKAAHL CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc([N-]S(C)(=O)=O)c([O-])c2)c(C(C)(C)CC)c1 ZINC000003991722 552424892 /nfs/dbraw/zinc/42/48/92/552424892.db2.gz STYVWTNHDLJSOU-UHFFFAOYSA-N -2 3 504.693 5.937 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1 ZINC000008686822 553115896 /nfs/dbraw/zinc/11/58/96/553115896.db2.gz AIXCLGQVXMIORW-UHFFFAOYSA-N -2 3 552.609 5.302 50 0 KKAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3c2c1 ZINC000020032863 553666613 /nfs/dbraw/zinc/66/66/13/553666613.db2.gz YQELVURYCXZBBG-UHFFFAOYSA-N -2 3 506.605 5.804 50 0 KKAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3)cc2)c1 ZINC000097940279 553764413 /nfs/dbraw/zinc/76/44/13/553764413.db2.gz YLFUTKJNYPUNEV-UHFFFAOYSA-N -2 3 662.834 6.659 50 0 KKAAHL COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000097971862 553963438 /nfs/dbraw/zinc/96/34/38/553963438.db2.gz KFWLXJJGSKLGFA-QHCPKHFHSA-N -2 3 539.584 5.537 50 0 biogenic KKAAHL COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971991 553964862 /nfs/dbraw/zinc/96/48/62/553964862.db2.gz KGPXNPNRDRIQJV-VWLOTQADSA-N -2 3 596.632 6.205 50 0 biogenic KKAAHL CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2OC)cc1 ZINC000097981272 553992753 /nfs/dbraw/zinc/99/27/53/553992753.db2.gz ZBRCONCKHBRZHQ-INIZCTEOSA-N -2 3 553.500 5.573 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000097982919 554006112 /nfs/dbraw/zinc/00/61/12/554006112.db2.gz SDKBXELBXSOXKL-UHFFFAOYSA-N -2 3 583.663 5.305 50 0 KKAAHL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000102972487 555182312 /nfs/dbraw/zinc/18/23/12/555182312.db2.gz IKJURYDSIADSSA-UHFFFAOYSA-N -2 3 610.552 5.058 50 0 KKAAHL O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000102987003 555191118 /nfs/dbraw/zinc/19/11/18/555191118.db2.gz KITZLFKIJKRFQB-UHFFFAOYSA-N -2 3 612.463 6.126 50 0 KKAAHL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(Cl)ccc4Cl)c3)cc2)c1C ZINC000150420593 571487353 /nfs/dbraw/zinc/48/73/53/571487353.db2.gz CCODRKNEXZDFOD-UHFFFAOYSA-N -2 3 629.931 6.106 50 0 KKAAHL O=C1c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2-c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc21 ZINC000150451931 571503186 /nfs/dbraw/zinc/50/31/86/571503186.db2.gz NCBFSOJCKUDEDZ-UHFFFAOYSA-N -2 3 648.354 6.025 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3cccc(Cl)c3)c(=S)[n-]c2=O)c2c([O-])n(-c3cccc(Cl)c3)c(=S)[n-]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150454447 571503973 /nfs/dbraw/zinc/50/39/73/571503973.db2.gz LPHPRRNSVNRWIA-GDLZYMKVSA-N -4 3 801.778 8.133 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c(CN4CCCC[C@@H]4c4cccnc4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150470124 571509230 /nfs/dbraw/zinc/50/92/30/571509230.db2.gz DDDLKIJMGURBAE-WJOKGBTCSA-N -4 3 792.940 6.843 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCOCC1 ZINC000150643750 571524880 /nfs/dbraw/zinc/52/48/80/571524880.db2.gz HFSPIPSIYLQOJT-UHFFFAOYSA-N -4 3 726.664 5.843 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150646821 571525198 /nfs/dbraw/zinc/52/51/98/571525198.db2.gz KRFQUBAXBXCNAE-CQTOTRCISA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3Cl)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150661367 571527403 /nfs/dbraw/zinc/52/74/03/571527403.db2.gz NRGJJSBXVDCEOG-DHIFEGFHSA-N -3 3 801.778 8.171 50 0 KKAAHL O=C([N-]N=c1nc(-c2ccc(Cl)cc2)c2cc(Br)ccc2[n-]1)c1ccc(Cl)c(Cl)c1 ZINC000170612630 571561778 /nfs/dbraw/zinc/56/17/78/571561778.db2.gz MVRUQRXGFUAUKJ-UHFFFAOYSA-N -2 3 522.617 6.776 50 0 KKAAHL O=C1[C@H]2[C@@H](C(=O)N1c1cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c1)C1C=CC2[C@H]2C(=O)N(c3cccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)C(=O)[C@H]21 ZINC000195529122 571563358 /nfs/dbraw/zinc/56/33/58/571563358.db2.gz UWODHPLZLZIJFE-FEUQIALASA-N -2 3 777.664 5.322 50 0 KKAAHL O=C(C[C@H](c1ccc2c(c1)OCO2)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253403673 572285665 /nfs/dbraw/zinc/28/56/65/572285665.db2.gz HHRDZJBMHZDDFF-HXUWFJFHSA-N -2 3 513.546 5.134 50 0 KKAAHL O=C(C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253404689 572286116 /nfs/dbraw/zinc/28/61/16/572286116.db2.gz HXQWJRUCDYGXJS-SFHVURJKSA-N -2 3 523.507 5.823 50 0 KKAAHL O=C(C[C@H](C1=Cc2ccccc2OC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253405440 572286308 /nfs/dbraw/zinc/28/63/08/572286308.db2.gz IHAXXEBRVKASDS-HSZRJFAPSA-N -2 3 523.585 5.833 50 0 KKAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(C(=C(Cl)Cl)c3ccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000029492186 1071140079 /nfs/dbraw/zinc/14/00/79/1071140079.db2.gz RFDBANIORFTIOQ-UHFFFAOYSA-N -4 3 647.514 5.879 50 0 KKAAHL Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4cccc(C)c4C)ccc2-3)c1C ZINC000000637633 551506367 /nfs/dbraw/zinc/50/63/67/551506367.db2.gz NIZOXWFUPALJJG-UHFFFAOYSA-N -2 3 546.670 5.733 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1C ZINC000000982945 551592260 /nfs/dbraw/zinc/59/22/60/551592260.db2.gz HQERAJFTDLGCSY-UHFFFAOYSA-N -2 3 534.965 5.277 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000001513323 551683482 /nfs/dbraw/zinc/68/34/82/551683482.db2.gz BWHYEMRKCIXQHG-UHFFFAOYSA-N -2 3 574.316 5.430 50 0 KKAAHL O=C(CCc1ccccc1)[N-]C([N-]c1nc2ccc(Br)cc2s1)(C(F)(F)F)C(F)(F)F ZINC000002362323 552102670 /nfs/dbraw/zinc/10/26/70/552102670.db2.gz AAMBIEMOXRLDRR-UHFFFAOYSA-N -2 3 526.300 6.041 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1 ZINC000006142947 552544595 /nfs/dbraw/zinc/54/45/95/552544595.db2.gz MNVRMGWNFWNFPM-UHFFFAOYSA-N -2 3 535.647 5.241 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3)cc2)c(C)c1 ZINC000008399544 553001648 /nfs/dbraw/zinc/00/16/48/553001648.db2.gz ISIWBJXNYMOITD-UHFFFAOYSA-N -2 3 662.834 6.659 50 0 KKAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3)cc2)c1 ZINC000008399688 553001771 /nfs/dbraw/zinc/00/17/71/553001771.db2.gz QUEHDNJWJQBVOJ-UHFFFAOYSA-N -2 3 648.807 6.269 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cc(C(C)(C)C)ccc3C)c2)cc1 ZINC000015913478 553542085 /nfs/dbraw/zinc/54/20/85/553542085.db2.gz VMQAZFRBSIIKFJ-UHFFFAOYSA-N -2 3 502.658 5.211 50 0 KKAAHL COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115187 553725670 /nfs/dbraw/zinc/72/56/70/553725670.db2.gz JRAZFLUTTVOOOC-GOSISDBHSA-N -2 3 518.905 5.326 50 0 biogenic KKAAHL COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116238 553726922 /nfs/dbraw/zinc/72/69/22/553726922.db2.gz HQEROINPMXLZCG-OAQYLSRUSA-N -2 3 504.535 5.362 50 0 biogenic KKAAHL Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)c(NC(=O)c4cccc(S(=O)(=O)[N-]c5ccc(C)cc5C)c4)c3)c2)c(C)c1 ZINC000029492078 553845485 /nfs/dbraw/zinc/84/54/85/553845485.db2.gz HEIFOLDTVURFND-UHFFFAOYSA-N -2 3 696.851 7.335 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5ccc(OC)cc5)cc4c3c2)cc1 ZINC000029747525 553848002 /nfs/dbraw/zinc/84/80/02/553848002.db2.gz IUZMYSPOYGGENM-UHFFFAOYSA-N -2 3 538.603 5.205 50 0 KKAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000097965535 553905553 /nfs/dbraw/zinc/90/55/53/553905553.db2.gz TXZPRGMAOALXHD-VAWYXSNFSA-N -4 3 816.870 7.360 50 0 KKAAHL COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971995 553965120 /nfs/dbraw/zinc/96/51/20/553965120.db2.gz YJQZUVGMACEXRA-SANMLTNESA-N -2 3 566.606 6.196 50 0 biogenic KKAAHL COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2)cc1 ZINC000097982857 554005258 /nfs/dbraw/zinc/00/52/58/554005258.db2.gz KPBIRWIPNZOCRX-UHFFFAOYSA-N -2 3 593.727 5.783 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)c(F)c3)ccc2C)cc1 ZINC000097982890 554005557 /nfs/dbraw/zinc/00/55/57/554005557.db2.gz XJOBXPLCJWPNNJ-UHFFFAOYSA-N -2 3 587.626 5.136 50 0 KKAAHL CCCCOc1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(OCCCC)cc2)cc1 ZINC000098001424 554052490 /nfs/dbraw/zinc/05/24/90/554052490.db2.gz NSWHFVPRLDQCBG-UHFFFAOYSA-N -2 3 582.744 6.799 50 0 KKAAHL COc1cc(Cc2cc(OC)c(OC)cc2[N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)c([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1OC ZINC000098007087 554062983 /nfs/dbraw/zinc/06/29/83/554062983.db2.gz PFPQAMULQQUMJV-UHFFFAOYSA-N -2 3 762.991 9.009 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c3cccc4c3c2NC4=O)cc1C ZINC000059504227 554400533 /nfs/dbraw/zinc/40/05/33/554400533.db2.gz KQRDJSUQTAPXKL-UHFFFAOYSA-N -2 3 535.647 5.241 50 0 KKAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000100502550 554406378 /nfs/dbraw/zinc/40/63/78/554406378.db2.gz UCHHWZXNKIAJTC-UHFFFAOYSA-N -3 3 521.404 6.279 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314082 554910276 /nfs/dbraw/zinc/91/02/76/554910276.db2.gz NLWLHMLLOQJFFZ-UHFFFAOYSA-N -2 3 548.640 5.125 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3Cl)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150392208 571474447 /nfs/dbraw/zinc/47/44/47/571474447.db2.gz NRGJJSBXVDCEOG-JTSJOTPCSA-N -3 3 801.778 8.171 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)c2)cc1 ZINC000150451190 571502817 /nfs/dbraw/zinc/50/28/17/571502817.db2.gz VMKBRYBIEIUICH-UHFFFAOYSA-N -2 3 640.954 6.509 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCOCC1 ZINC000150457101 571504757 /nfs/dbraw/zinc/50/47/57/571504757.db2.gz PDGPGZBKWBLWEH-RUZDIDTESA-N -3 3 726.664 5.881 50 0 KKAAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C ZINC000210987302 571576000 /nfs/dbraw/zinc/57/60/00/571576000.db2.gz OABHSHZKXLTWKD-XFPKHNAPSA-N -4 3 788.806 8.111 50 0 KKAAHL COc1ccc(C(=O)[C@H](CC2=C([O-])C(=C([O-])C(=O)Nc3ccc(Cl)cc3C)C(C)(C)CC2=O)c2ccc(OC)cc2)cc1 ZINC000216157475 571593252 /nfs/dbraw/zinc/59/32/52/571593252.db2.gz UDASKYXLIKUSHD-WWPJHQMMSA-N -2 3 604.099 6.031 50 0 KKAAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Br)cc(Br)c3[O-])nc(N3CCCCCC3)n2)cc1 ZINC000252588344 572266409 /nfs/dbraw/zinc/26/64/09/572266409.db2.gz AAUBITCAOYUJTB-UHFFFAOYSA-N -2 3 606.279 5.580 50 0 KKAAHL COc1cc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000253414382 572288820 /nfs/dbraw/zinc/28/88/20/572288820.db2.gz XHFKVCPLDKGMLH-FQEVSTJZSA-N -2 3 515.562 5.120 50 0 KKAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000000826789 551545198 /nfs/dbraw/zinc/54/51/98/551545198.db2.gz LYPTWTBSCQGXCS-UHFFFAOYSA-N -2 3 508.621 5.697 50 0 KKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000001044994 551599012 /nfs/dbraw/zinc/59/90/12/551599012.db2.gz GBNJROVGXNRUIE-UHFFFAOYSA-N -2 3 524.464 5.326 50 0 KKAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1 ZINC000001042280 551599097 /nfs/dbraw/zinc/59/90/97/551599097.db2.gz LWNYBSKZSWXNIC-UHFFFAOYSA-N -2 3 581.516 5.284 50 0 KKAAHL COC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000002252574 551801689 /nfs/dbraw/zinc/80/16/89/551801689.db2.gz SQTXDTPVCUDMPD-UHFFFAOYSA-N -2 3 508.625 5.210 50 0 KKAAHL O=C(Nc1cc(Br)cc(NC(=O)c2cc3ccccc3cc2[O-])c1)c1cc2ccccc2cc1[O-] ZINC000003146811 552297173 /nfs/dbraw/zinc/29/71/73/552297173.db2.gz BPGNLCRTOXXBEG-UHFFFAOYSA-N -2 3 527.374 6.671 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)O[C@@H](C)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000003380229 552377916 /nfs/dbraw/zinc/37/79/16/552377916.db2.gz LDYQZBPUZIUJLG-KRWDZBQOSA-N -2 3 563.632 5.818 50 0 KKAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccccc4Cl)c(=O)c3c2)cc1 ZINC000004647411 552470714 /nfs/dbraw/zinc/47/07/14/552470714.db2.gz PYVFUOQSWCJLGR-UHFFFAOYSA-N -2 3 510.015 5.036 50 0 KKAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4Cl)c([O-])c3c2)cc1 ZINC000004647411 552470717 /nfs/dbraw/zinc/47/07/17/552470717.db2.gz PYVFUOQSWCJLGR-UHFFFAOYSA-N -2 3 510.015 5.036 50 0 KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009087403 553208569 /nfs/dbraw/zinc/20/85/69/553208569.db2.gz XTLSAHYPIIQBIT-UHFFFAOYSA-N -2 3 503.386 5.626 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Br)cc1)C[C@H](C)CC2 ZINC000096022170 553719899 /nfs/dbraw/zinc/71/98/99/553719899.db2.gz CJFTXMKWODFABS-OAHLLOKOSA-N -2 3 601.548 6.300 50 0 KKAAHL CN1CCN(C(=O)C[C@H](c2ccc(OCCc3ccccc3)cc2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097971889 553963694 /nfs/dbraw/zinc/96/36/94/553963694.db2.gz JJVATRULDIVWJQ-GDLZYMKVSA-N -2 3 604.703 5.789 50 0 biogenic KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000097981278 553992647 /nfs/dbraw/zinc/99/26/47/553992647.db2.gz MOFWFERLUAXKGP-UHFFFAOYSA-N -2 3 531.453 5.512 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3C)ccc2C)cc1 ZINC000097982889 554005619 /nfs/dbraw/zinc/00/56/19/554005619.db2.gz UBVPDNFJXANRKA-UHFFFAOYSA-N -2 3 583.663 5.305 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1 ZINC000102926557 555151163 /nfs/dbraw/zinc/15/11/63/555151163.db2.gz UKTMBUXFUJXQAO-UHFFFAOYSA-N -2 3 631.780 6.590 50 0 KKAAHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000102945604 555171657 /nfs/dbraw/zinc/17/16/57/555171657.db2.gz NMYVMGNPBQAEKE-UHFFFAOYSA-N -2 3 556.065 5.502 50 0 KKAAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[n-]2)c1C ZINC000102975713 555186040 /nfs/dbraw/zinc/18/60/40/555186040.db2.gz PCFHKDGQRKKLOB-LJQANCHMSA-N -2 3 593.752 6.666 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3Cl)c2)c1 ZINC000103000574 555200252 /nfs/dbraw/zinc/20/02/52/555200252.db2.gz BVRRELNMQNLSRC-UHFFFAOYSA-N -2 3 586.091 5.511 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4c(C)n(C)n(-c5ccccc5)c4=O)c3)ccc2Cl)cc1 ZINC000150421948 571487856 /nfs/dbraw/zinc/48/78/56/571487856.db2.gz KUFPJLSUFVKBSY-UHFFFAOYSA-N -2 3 716.625 5.654 50 0 KKAAHL COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000150453711 571503734 /nfs/dbraw/zinc/50/37/34/571503734.db2.gz VJYOXDLDNQIDEB-UHFFFAOYSA-N -2 3 675.399 7.163 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3ccccc3Cl)c(=S)[n-]c2=O)c2c([O-])n(-c3ccccc3Cl)c(=S)[n-]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643728 571524765 /nfs/dbraw/zinc/52/47/65/571524765.db2.gz VSLQACDPAYSJRI-HHHXNRCGSA-N -4 3 801.778 8.133 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643636 571524797 /nfs/dbraw/zinc/52/47/97/571524797.db2.gz GXYVTBBTLKNGRI-WJOKGBTCSA-N -4 3 760.942 7.443 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643700 571524810 /nfs/dbraw/zinc/52/48/10/571524810.db2.gz QICNFEVOARXOEN-LJAQVGFWSA-N -4 3 732.888 6.826 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643756 571524839 /nfs/dbraw/zinc/52/48/39/571524839.db2.gz YKWBGDBFNIMAKG-HHHXNRCGSA-N -4 3 792.940 6.843 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000227003324 572146969 /nfs/dbraw/zinc/14/69/69/572146969.db2.gz KEBIBSSDDGZMSF-VEEOACQBSA-N -3 3 801.778 8.171 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000230087509 572183354 /nfs/dbraw/zinc/18/33/54/572183354.db2.gz WLEBREWOBQQEJZ-CQTOTRCISA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000253395951 572283882 /nfs/dbraw/zinc/28/38/82/572283882.db2.gz AROWLHUJXSZMTN-NRFANRHFSA-N -2 3 529.589 5.423 50 0 KKAAHL COc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(N3CCCCC3)nc2c1 ZINC000253411102 572287583 /nfs/dbraw/zinc/28/75/83/572287583.db2.gz OEXJHBCKFWBUNZ-HHHXNRCGSA-N -2 3 633.745 6.953 50 0 KKAAHL COc1ccc2occ([C@@H](CC(=O)N3CCCCC3)c3c(=O)cc([O-])c4c([O-])cc(-c5ccccc5)oc3-4)c(=O)c2c1 ZINC000253412303 572287892 /nfs/dbraw/zinc/28/78/92/572287892.db2.gz QNZUFVVYFGILGU-OAQYLSRUSA-N -2 3 567.594 5.521 50 0 KKAAHL COc1cc([C@H](CC(=O)N2CCCCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCO2 ZINC000253413588 572288534 /nfs/dbraw/zinc/28/85/34/572288534.db2.gz VEDWORJSFGZRTD-FQEVSTJZSA-N -2 3 543.572 5.143 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3)cc2)c(C)c1 ZINC000001200944 551623296 /nfs/dbraw/zinc/62/32/96/551623296.db2.gz XMEJADZXSCZICI-UHFFFAOYSA-N -2 3 520.676 6.189 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000002373832 552105916 /nfs/dbraw/zinc/10/59/16/552105916.db2.gz NTDYNLZYJKGNRZ-UHFFFAOYSA-N -2 3 500.577 5.168 50 0 KKAAHL Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1 ZINC000003991867 552425258 /nfs/dbraw/zinc/42/52/58/552425258.db2.gz IOMIIIITTYGNQH-UHFFFAOYSA-N -2 3 662.834 6.496 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C)sc2c1CC[C@H](C)C2 ZINC000006115888 552534820 /nfs/dbraw/zinc/53/48/20/552534820.db2.gz VBFXJCSZOKMKMR-INIZCTEOSA-N -2 3 536.679 5.846 50 0 KKAAHL CCOC(=O)c1cc(CC)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000006146065 552547628 /nfs/dbraw/zinc/54/76/28/552547628.db2.gz YKHCHJVWCZVDSW-UHFFFAOYSA-N -2 3 517.032 5.628 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Br)cc1)CCCC2 ZINC000006146099 552547685 /nfs/dbraw/zinc/54/76/85/552547685.db2.gz JCSUFZCCABNADN-UHFFFAOYSA-N -2 3 587.521 6.054 50 0 KKAAHL CCOC(=O)C(=C([O-])c1ccc(OCc2ccccc2)c(OC)c1)C(C(=O)OCC)=C([O-])c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008384471 552989288 /nfs/dbraw/zinc/98/92/88/552989288.db2.gz MGAVSMMLWYWWTB-HEVIKAOCSA-N -2 3 654.712 6.286 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3Oc3ccc(Cl)cc3Cl)cc2)cc1OC ZINC000008648148 553106844 /nfs/dbraw/zinc/10/68/44/553106844.db2.gz OTFCXVLXPJQSEW-UHFFFAOYSA-N -2 3 609.509 6.405 50 0 KKAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])C1(c2ccc(Cl)cc2)CCCC1 ZINC000012589828 553400268 /nfs/dbraw/zinc/40/02/68/553400268.db2.gz ZLXFNYLMXXDPRB-UHFFFAOYSA-N -2 3 505.423 5.950 50 0 KKAAHL COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971990 553964988 /nfs/dbraw/zinc/96/49/88/553964988.db2.gz KGPXNPNRDRIQJV-RUZDIDTESA-N -2 3 596.632 6.205 50 0 biogenic KKAAHL COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972060 553965655 /nfs/dbraw/zinc/96/56/55/553965655.db2.gz AWPFXFXZBNXLCC-AREMUKBSSA-N -2 3 609.631 6.112 50 0 biogenic KKAAHL O=C1[C@H]2[C@H](C(=O)N1c1cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3cccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)C(=O)[C@H]21 ZINC000097976832 553973116 /nfs/dbraw/zinc/97/31/16/553973116.db2.gz UWODHPLZLZIJFE-IDPSDNDTSA-N -2 3 777.664 5.322 50 0 KKAAHL O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000097982872 554005603 /nfs/dbraw/zinc/00/56/03/554005603.db2.gz LVFWEVMEWMPWDD-UHFFFAOYSA-N -2 3 594.473 5.986 50 0 KKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(I)c(OCc2ccccc2)c(I)c1 ZINC000098045002 554130011 /nfs/dbraw/zinc/13/00/11/554130011.db2.gz QCHNXEFTXMOKOL-UHFFFAOYSA-N -2 3 642.235 5.129 50 0 KKAAHL Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N-]S(=O)(=O)c4cc(C(C)(C)C)cc(C)c4C)cc3)cc2)c1C ZINC000098048395 554161586 /nfs/dbraw/zinc/16/15/86/554161586.db2.gz FXMSWPDYMGOCPI-UHFFFAOYSA-N -2 3 648.891 8.909 50 0 KKAAHL COc1cc(C(c2c(C(=O)[O-])[nH]c3ccccc32)c2c(C(=O)[O-])[nH]c3ccccc32)cc(I)c1[O-] ZINC000059612345 554412346 /nfs/dbraw/zinc/41/23/46/554412346.db2.gz SUMGULJKCHBHTG-UHFFFAOYSA-N -3 3 582.350 5.545 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3)cc2)cc1 ZINC000059620609 554414175 /nfs/dbraw/zinc/41/41/75/554414175.db2.gz JGNPMNOMWSQPOU-UHFFFAOYSA-N -2 3 549.674 5.466 50 0 KKAAHL COc1ccc(C(=O)[C@H](CC2=C([O-])C(=C([O-])C(=O)Nc3ccc(Cl)cc3C)C(C)(C)CC2=O)c2ccc(OC)cc2)cc1 ZINC000100742111 554463520 /nfs/dbraw/zinc/46/35/20/554463520.db2.gz UDASKYXLIKUSHD-GEBXHLAXSA-N -2 3 604.099 6.031 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314772 554911311 /nfs/dbraw/zinc/91/13/11/554911311.db2.gz DNSLNPOJWQQFFB-UHFFFAOYSA-N -2 3 548.640 5.125 50 0 KKAAHL COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)[N-]c4cccc(Cl)c4)ccc3[O-])c3ccccc3n2)cc(OC)c1OC ZINC000102938946 555167624 /nfs/dbraw/zinc/16/76/24/555167624.db2.gz IMHOUNUQOUEBLB-UHFFFAOYSA-N -2 3 620.083 6.340 50 0 KKAAHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)cc1 ZINC000102972405 555182256 /nfs/dbraw/zinc/18/22/56/555182256.db2.gz GUKZIXKPVRAJIJ-UHFFFAOYSA-N -2 3 548.086 5.135 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N2CCCCC2)cc1 ZINC000102972566 555182416 /nfs/dbraw/zinc/18/24/16/555182416.db2.gz AOZIYHJPPGLKNL-UHFFFAOYSA-N -2 3 554.065 5.080 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3)c([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)cc1 ZINC000102972756 555182802 /nfs/dbraw/zinc/18/28/02/555182802.db2.gz SNWPCTSCHZGIRL-UHFFFAOYSA-N -2 3 537.663 5.050 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccccc4OC)ccc3C)ccc2C)cc1 ZINC000102974746 555184365 /nfs/dbraw/zinc/18/43/65/555184365.db2.gz ZUDKRPSOPOLZTD-UHFFFAOYSA-N -2 3 595.699 5.175 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4cc(C)c(C)cc4C)cc3)cc2)cc1C ZINC000103707438 555464441 /nfs/dbraw/zinc/46/44/41/555464441.db2.gz PRTMJMZSZDCTFO-UHFFFAOYSA-N -2 3 548.730 6.806 50 0 KKAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(N(CC)CC)cc4)c3)ccc2Cl)cc1 ZINC000150433758 571494665 /nfs/dbraw/zinc/49/46/65/571494665.db2.gz IZXVTVVJIKYRGA-UHFFFAOYSA-N -2 3 739.769 7.120 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)c2c(=O)[n-]c(=S)n(-c3cccc(Cl)c3)c2[O-])cc1CN1CCOCC1 ZINC000150439799 571497680 /nfs/dbraw/zinc/49/76/80/571497680.db2.gz FWBXFZCPFRRTLW-VWLOTQADSA-N -3 3 726.664 5.095 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 ZINC000150447364 571501305 /nfs/dbraw/zinc/50/13/05/571501305.db2.gz RRIFKSJFTOHTGS-UHFFFAOYSA-N -2 3 682.180 5.000 50 0 KKAAHL O=S(=O)([N-]c1ccc(Br)cc1)c1ccc(-c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000150454742 571504149 /nfs/dbraw/zinc/50/41/49/571504149.db2.gz DLHQGPZLSQIGIL-UHFFFAOYSA-N -2 3 622.360 6.480 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3Cl)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150661366 571527330 /nfs/dbraw/zinc/52/73/30/571527330.db2.gz NRGJJSBXVDCEOG-JOMNFKBKSA-N -3 3 801.778 8.171 50 0 KKAAHL O=C(C[C@@H](c1coc2ccccc2c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253402466 572285557 /nfs/dbraw/zinc/28/55/57/572285557.db2.gz GKJCDGRWGHCELM-NRFANRHFSA-N -2 3 537.568 5.512 50 0 KKAAHL COc1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OCCc1ccc2c(c1)CCO2 ZINC000253414818 572288982 /nfs/dbraw/zinc/28/89/82/572288982.db2.gz YSCZDKNKHOLVKJ-LJAQVGFWSA-N -2 3 661.751 6.971 50 0 KKAAHL O=C(C[C@@H](c1ccc([O-])c(Cl)c1)c1c(=O)cc([O-])c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253415014 572289208 /nfs/dbraw/zinc/28/92/08/572289208.db2.gz ZJLXFTGNPWLMQV-IBGZPJMESA-N -2 3 519.981 5.765 50 0 KKAAHL COc1ccc2cc([C@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(=O)[nH]c2c1 ZINC000253623918 572301788 /nfs/dbraw/zinc/30/17/88/572301788.db2.gz SUOBLYRLFMAAMK-QFIPXVFZSA-N -2 3 566.610 5.668 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2C=Nc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000263596263 1071299035 /nfs/dbraw/zinc/29/90/35/1071299035.db2.gz FLDBNMYJUMAXDQ-UHFFFAOYSA-N -2 3 519.648 5.656 50 0 KKAAHL O=P([O-])([O-])COc1ccccc1OCCOc1cccc(OCCOc2cccc(OCCOc3ccccc3OCP(=O)([O-])[O-])c2)c1 ZINC000150499948 1072905951 /nfs/dbraw/zinc/90/59/51/1072905951.db2.gz HSTRQAXALPAVDV-UHFFFAOYSA-N -4 3 706.574 5.088 50 0 KKAAHL Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4cccc(C)c4)ccc2-3)c1 ZINC000000627283 551503909 /nfs/dbraw/zinc/50/39/09/551503909.db2.gz NOQFATSNXFOMJK-UHFFFAOYSA-N -2 3 518.616 5.116 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3)cc2)c(C)c1 ZINC000000645607 551507616 /nfs/dbraw/zinc/50/76/16/551507616.db2.gz RXRKYTDMNPABFN-UHFFFAOYSA-N -2 3 536.675 6.314 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)cc1 ZINC000001079604 551605583 /nfs/dbraw/zinc/60/55/83/551605583.db2.gz LMLKLPMUBGSIMY-UHFFFAOYSA-N -2 3 572.064 5.203 50 0 KKAAHL COC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccccc1C)CCCC2 ZINC000002244476 551799352 /nfs/dbraw/zinc/79/93/52/551799352.db2.gz JJCKIYHNCNWHOY-UHFFFAOYSA-N -2 3 508.625 5.210 50 0 KKAAHL COC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000002330524 551809419 /nfs/dbraw/zinc/80/94/19/551809419.db2.gz VXFCKBQKWFJPEM-UHFFFAOYSA-N -2 3 503.005 5.293 50 0 KKAAHL COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[N-]c3c(F)cccc3F)c(Cl)cc2Cl)cc1Cl ZINC000003226339 552313121 /nfs/dbraw/zinc/31/31/21/552313121.db2.gz JJNCFJZXEJPWOA-UHFFFAOYSA-N -2 3 551.782 5.995 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1cccs1)CCCC2 ZINC000006146105 552547641 /nfs/dbraw/zinc/54/76/41/552547641.db2.gz KRWOKFUZSUWDIJ-UHFFFAOYSA-N -2 3 514.654 5.353 50 0 KKAAHL CCOC(=O)C(=C([O-])c1ccc(OCc2ccccc2)c(OC)c1)C(C(=O)OCC)=C([O-])c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008384485 552989720 /nfs/dbraw/zinc/98/97/20/552989720.db2.gz MGAVSMMLWYWWTB-KKLWWLSJSA-N -2 3 654.712 6.286 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)ncn3CCCn2cnc3cc([N-]S(=O)(=O)c4ccc(C)cc4)ccc32)cc1 ZINC000008387047 552993168 /nfs/dbraw/zinc/99/31/68/552993168.db2.gz GZYDHKIQCISNSN-UHFFFAOYSA-N -2 3 614.753 5.695 50 0 KKAAHL CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cc(Br)c([O-])c(OC)c2)C1 ZINC000096399890 553753713 /nfs/dbraw/zinc/75/37/13/553753713.db2.gz PCWXCYVACAWHFX-RNIVLKNTSA-N -2 3 510.428 6.949 50 0 KKAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3)cc2)c1 ZINC000097940293 553764373 /nfs/dbraw/zinc/76/43/73/553764373.db2.gz VGLAVRDBQLRLSM-UHFFFAOYSA-N -2 3 634.780 5.879 50 0 KKAAHL COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971996 553965143 /nfs/dbraw/zinc/96/51/43/553965143.db2.gz JCFLIHIWMWPXOJ-VWLOTQADSA-N -2 3 536.580 6.188 50 0 biogenic KKAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1 ZINC000097982886 554005629 /nfs/dbraw/zinc/00/56/29/554005629.db2.gz UCCCXGIDBQNEDR-UHFFFAOYSA-N -2 3 595.699 5.256 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2N2CCOCC2)cc1 ZINC000097982910 554006105 /nfs/dbraw/zinc/00/61/05/554006105.db2.gz SKTJQUSUCWYJFP-UHFFFAOYSA-N -2 3 690.722 5.405 50 0 KKAAHL O=C(CSc1ccccn1)Nc1cc(C(c2ccc([O-])c(NC(=O)CSc3ccccn3)c2)(C(F)(F)F)C(F)(F)F)ccc1[O-] ZINC000098043364 554126695 /nfs/dbraw/zinc/12/66/95/554126695.db2.gz XMIQCRSAYCSCKC-UHFFFAOYSA-N -2 3 668.641 6.760 50 0 KKAAHL O=S(=O)([N-]c1ccc(F)cc1)c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000041096937 554294903 /nfs/dbraw/zinc/29/49/03/554294903.db2.gz RKYAROIZEGLJNZ-UHFFFAOYSA-N -2 3 516.547 5.359 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)cc1)C[C@@H](C)CC2 ZINC000102929668 555155622 /nfs/dbraw/zinc/15/56/22/555155622.db2.gz XXDZXYWJLIMCBL-HNNXBMFYSA-N -2 3 557.097 6.191 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)[N-]c1ccc(SC(F)F)cc1 ZINC000102972497 555182490 /nfs/dbraw/zinc/18/24/90/555182490.db2.gz DALUVNXZXCOJDJ-UHFFFAOYSA-N -2 3 534.631 6.065 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c1 ZINC000102994424 555194695 /nfs/dbraw/zinc/19/46/95/555194695.db2.gz UGLDWEKOXJHDFT-UHFFFAOYSA-N -2 3 599.662 5.005 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Br)s3)c2)cc1 ZINC000150385107 571468569 /nfs/dbraw/zinc/46/85/69/571468569.db2.gz YRKQYNZUFJNOEY-UHFFFAOYSA-N -2 3 646.570 5.808 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c(Cl)cc2Cl)c1 ZINC000150420907 571487382 /nfs/dbraw/zinc/48/73/82/571487382.db2.gz BMROMVORTUYWNY-UHFFFAOYSA-N -2 3 709.605 5.832 50 0 KKAAHL O=C(Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000150423907 571489004 /nfs/dbraw/zinc/48/90/04/571489004.db2.gz LPTPNSLYNQTHIQ-UHFFFAOYSA-N -2 3 643.587 6.578 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150447467 571501309 /nfs/dbraw/zinc/50/13/09/571501309.db2.gz WLEBREWOBQQEJZ-ZQWAWDFXSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC)c(S(=O)(=O)[N-]c4ccc(OC)c(Br)c4)c3)cc2)cc1 ZINC000150453649 571503730 /nfs/dbraw/zinc/50/37/30/571503730.db2.gz KDMWAGDLDRTUHN-UHFFFAOYSA-N -2 3 676.567 5.329 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643672 571524734 /nfs/dbraw/zinc/52/47/34/571524734.db2.gz ZHAWEJBALTYKCR-HKBQPEDESA-N -4 3 760.942 7.443 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643668 571524757 /nfs/dbraw/zinc/52/47/57/571524757.db2.gz ZHAWEJBALTYKCR-WJOKGBTCSA-N -4 3 760.942 7.443 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3ccc(F)cc3)c(=S)[n-]c2=O)c2c([O-])n(-c3ccc(F)cc3)c(=S)[n-]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643569 571524877 /nfs/dbraw/zinc/52/48/77/571524877.db2.gz XWMMRONEYLUJHW-GDLZYMKVSA-N -4 3 768.868 7.104 50 0 KKAAHL O=C(C[C@@H](c1cc2ccccc2nc1N1CCCCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412974 572288241 /nfs/dbraw/zinc/28/82/41/572288241.db2.gz SPYNDRKUZKJOIL-SANMLTNESA-N -2 3 603.719 6.944 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)cc1 ZINC000001118224 551612344 /nfs/dbraw/zinc/61/23/44/551612344.db2.gz RWXQHBCZKLGGKN-UHFFFAOYSA-N -2 3 531.439 5.002 50 0 KKAAHL COC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2 ZINC000002199485 551792456 /nfs/dbraw/zinc/79/24/56/551792456.db2.gz UBIZYIRPHHAERC-UHFFFAOYSA-N -2 3 512.588 5.040 50 0 KKAAHL Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cc(Br)ccc3[O-])C2)c(=O)o1 ZINC000002217958 551795334 /nfs/dbraw/zinc/79/53/34/551795334.db2.gz DNDLCAWBHCZRID-LJQANCHMSA-N -2 3 526.330 6.499 50 0 KKAAHL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)[N-]c4cc(Cl)ccc4Cl)c3)cc2)c1C ZINC000003215541 552307030 /nfs/dbraw/zinc/30/70/30/552307030.db2.gz NVOJZARAKHXAHN-UHFFFAOYSA-N -2 3 595.486 5.452 50 0 KKAAHL O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(C(=O)c5ccccc5)cc4)ccc2-3)cc1 ZINC000005345014 552497684 /nfs/dbraw/zinc/49/76/84/552497684.db2.gz FQEQNSAZEHZZEI-UHFFFAOYSA-N -2 3 684.795 7.321 50 0 KKAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(Br)ccc1[O-] ZINC000008442327 553043314 /nfs/dbraw/zinc/04/33/14/553043314.db2.gz JJEXBIHDXUVUGL-UHFFFAOYSA-N -3 3 531.410 5.734 50 0 KKAAHL COCCOc1ccccc1[N-]C(=S)SCCSC(=S)[N-]c1ccccc1OCCOC ZINC000008648011 553106537 /nfs/dbraw/zinc/10/65/37/553106537.db2.gz NLHPNRXXNCDRTC-UHFFFAOYSA-N -2 3 512.744 5.297 50 0 KKAAHL O=C(NC(=S)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])c1ccc2ccccc2c1 ZINC000012623165 553404081 /nfs/dbraw/zinc/40/40/81/553404081.db2.gz DOFYHFZVJVPTHL-UHFFFAOYSA-N -2 3 512.012 5.126 50 0 KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000020028465 553663770 /nfs/dbraw/zinc/66/37/70/553663770.db2.gz HLHHAECOLBFZIA-UHFFFAOYSA-N -2 3 517.369 5.266 50 0 KKAAHL Cc1cccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5cccc(C)c5)cc4c3c2)c1 ZINC000020032859 553666585 /nfs/dbraw/zinc/66/65/85/553666585.db2.gz WJHNOQXHKOWHEP-UHFFFAOYSA-N -2 3 506.605 5.804 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5ccc(C)cc5C)cc4)cc3)cc2)c(C)c1 ZINC000029503422 553846656 /nfs/dbraw/zinc/84/66/56/553846656.db2.gz YXFHRUOAMCDMIZ-UHFFFAOYSA-N -2 3 682.824 7.026 50 0 KKAAHL COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971853 553963106 /nfs/dbraw/zinc/96/31/06/553963106.db2.gz JGNDYJJIQPEBFD-AREMUKBSSA-N -2 3 578.617 6.123 50 0 biogenic KKAAHL COc1ccc(CCOc2cccc([C@@H](CC(=O)N3CCOCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c2)cc1 ZINC000097971925 553964309 /nfs/dbraw/zinc/96/43/09/553964309.db2.gz JFZVCQKUYHJMKO-GDLZYMKVSA-N -2 3 621.686 5.882 50 0 biogenic KKAAHL O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000097982867 554005520 /nfs/dbraw/zinc/00/55/20/554005520.db2.gz LGJDIZWVFXRBPG-UHFFFAOYSA-N -2 3 560.028 5.333 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(C)ccc3C)ccc2C)cc1 ZINC000097982888 554005706 /nfs/dbraw/zinc/00/57/06/554005706.db2.gz NYFMUYUBGGVIJZ-UHFFFAOYSA-N -2 3 579.700 5.474 50 0 KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCc1ccccc1Cl ZINC000098005280 554058303 /nfs/dbraw/zinc/05/83/03/554058303.db2.gz SUCKWPVPROMMQI-UHFFFAOYSA-N -2 3 547.837 5.735 50 0 KKAAHL COc1cc(Cc2cc(OC)c(OC)cc2[N-]S(=O)(=O)c2ccc(F)cc2)c([N-]S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000098007135 554063251 /nfs/dbraw/zinc/06/32/51/554063251.db2.gz OSKGKVWWFJQXJS-UHFFFAOYSA-N -2 3 634.679 5.192 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1Br ZINC000059651343 554418308 /nfs/dbraw/zinc/41/83/08/554418308.db2.gz MNXKFGAAOQMWFX-UHFFFAOYSA-N -2 3 545.864 5.021 50 0 KKAAHL O=C([O-])c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c([N-]C(=O)c3c(F)cccc3Cl)scc21 ZINC000100966345 554543248 /nfs/dbraw/zinc/54/32/48/554543248.db2.gz BKWYPXAOVJXREW-UHFFFAOYSA-N -2 3 511.840 5.209 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)sc2c1CCCC2 ZINC000102186393 554893826 /nfs/dbraw/zinc/89/38/26/554893826.db2.gz QBCPJWTXYQGAFW-UHFFFAOYSA-N -2 3 602.742 6.094 50 0 KKAAHL O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000102999639 555199403 /nfs/dbraw/zinc/19/94/03/555199403.db2.gz CKMFQJZPLGZCPU-UHFFFAOYSA-N -2 3 582.512 5.909 50 0 KKAAHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)[O-] ZINC000103250147 555344202 /nfs/dbraw/zinc/34/42/02/555344202.db2.gz BADFIDKPYNKNRT-HXUWFJFHSA-N -2 3 513.088 7.666 50 0 in-vitro KKAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N1CCOCC1)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000150451114 571502694 /nfs/dbraw/zinc/50/26/94/571502694.db2.gz HMKZKNBAANJIMX-UHFFFAOYSA-N -2 3 645.134 5.170 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccc(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)ccc2N2CCCCC2)cc1 ZINC000150451449 571503031 /nfs/dbraw/zinc/50/30/31/571503031.db2.gz LVXROSTZNXYLIK-UHFFFAOYSA-N -2 3 648.807 6.156 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CCC(OC(=O)c4cccc(S(=O)(=O)[N-]c5ccc(C)cc5)c4)CC3)c2)cc1 ZINC000150465209 571507833 /nfs/dbraw/zinc/50/78/33/571507833.db2.gz GFXILTMOPVSYIH-UHFFFAOYSA-N -2 3 661.802 5.803 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643698 571524786 /nfs/dbraw/zinc/52/47/86/571524786.db2.gz QICNFEVOARXOEN-GDLZYMKVSA-N -4 3 732.888 6.826 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3ccc(F)cc3)c(=S)[n-]c2=O)c2c([O-])n(-c3ccc(F)cc3)c(=S)[n-]c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643571 571524847 /nfs/dbraw/zinc/52/48/47/571524847.db2.gz XWMMRONEYLUJHW-LJAQVGFWSA-N -4 3 768.868 7.104 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150661162 571527370 /nfs/dbraw/zinc/52/73/70/571527370.db2.gz UXGISVCLVIAHNS-VEEOACQBSA-N -3 3 732.888 6.864 50 0 KKAAHL COc1ccc([C@@H](c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000229818154 572160022 /nfs/dbraw/zinc/16/00/22/572160022.db2.gz YIGCJHOLNCICAT-VCTRWQRLSA-N -3 3 792.940 6.881 50 0 KKAAHL COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000253395954 572283949 /nfs/dbraw/zinc/28/39/49/572283949.db2.gz AROWLHUJXSZMTN-OAQYLSRUSA-N -2 3 529.589 5.423 50 0 KKAAHL COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000253403269 572285696 /nfs/dbraw/zinc/28/56/96/572285696.db2.gz HAAUVFBDWHAERN-NRFANRHFSA-N -2 3 559.615 5.432 50 0 KKAAHL COc1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000253404087 572285914 /nfs/dbraw/zinc/28/59/14/572285914.db2.gz HQQXFCCWGHJWBJ-FQEVSTJZSA-N -2 3 515.562 5.120 50 0 KKAAHL O=C(C[C@H](c1cccc2cccnc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253410586 572287354 /nfs/dbraw/zinc/28/73/54/572287354.db2.gz NLVQBUPLGCGKGG-HSZRJFAPSA-N -2 3 520.585 5.954 50 0 KKAAHL O=C(C[C@@H](c1ccnc2ccccc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253414504 572288835 /nfs/dbraw/zinc/28/88/35/572288835.db2.gz XRLFRFLFTKNHGE-QHCPKHFHSA-N -2 3 520.585 5.954 50 0 KKAAHL O=C(C[C@@H](c1cc2ccccc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253623850 572301833 /nfs/dbraw/zinc/30/18/33/572301833.db2.gz QJMOVHYLVPNMPA-NRFANRHFSA-N -2 3 536.584 5.660 50 0 KKAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccccc3C)ccc1-2 ZINC000000626096 551503761 /nfs/dbraw/zinc/50/37/61/551503761.db2.gz OOOWVQPZRBCGFC-UHFFFAOYSA-N -2 3 504.633 5.476 50 0 KKAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc1-2 ZINC000000637623 551506346 /nfs/dbraw/zinc/50/63/46/551506346.db2.gz KLEQBAGXOPTXPK-UHFFFAOYSA-N -2 3 545.469 6.166 50 0 KKAAHL O=C1c2ccc(Oc3ccc(Oc4ccc5c(c4)C(=O)N(c4ccccc4[O-])C5=O)cc3)cc2C(=O)N1c1ccccc1[O-] ZINC000000865535 551552372 /nfs/dbraw/zinc/55/23/72/551552372.db2.gz HVHPBDWSOHFGDQ-UHFFFAOYSA-N -2 3 584.540 6.284 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)c(Cl)c1Cl ZINC000000982806 551592270 /nfs/dbraw/zinc/59/22/70/551592270.db2.gz LFGRLUBPXKQAJM-UHFFFAOYSA-N -2 3 555.383 5.622 50 0 KKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 ZINC000001044993 551599059 /nfs/dbraw/zinc/59/90/59/551599059.db2.gz TVMSUVQPHCOQJB-UHFFFAOYSA-N -2 3 524.464 5.326 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)[N-]c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000003043608 552274624 /nfs/dbraw/zinc/27/46/24/552274624.db2.gz QKSFVUIOICQKCX-UHFFFAOYSA-N -2 3 556.687 5.457 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000003146884 552297160 /nfs/dbraw/zinc/29/71/60/552297160.db2.gz OVDLQKREZONSES-UHFFFAOYSA-N -2 3 508.621 5.697 50 0 KKAAHL CCCCOc1ccc([C@@H](C)NC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(CC)cc4)cc3c2=O)cc1 ZINC000004647457 552470649 /nfs/dbraw/zinc/47/06/49/552470649.db2.gz IPRDIFJCEGSEOP-HXUWFJFHSA-N -2 3 547.677 5.561 50 0 KKAAHL CCCCOc1ccc([C@@H](C)NC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(CC)cc4)cc3c2[O-])cc1 ZINC000004647457 552470652 /nfs/dbraw/zinc/47/06/52/552470652.db2.gz IPRDIFJCEGSEOP-HXUWFJFHSA-N -2 3 547.677 5.561 50 0 KKAAHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5ccc(NC(C)=O)cc5)cc4c3c2)cc1 ZINC000006191782 552564886 /nfs/dbraw/zinc/56/48/86/552564886.db2.gz PUHPWGMHAMZOGO-UHFFFAOYSA-N -2 3 592.655 5.104 50 0 KKAAHL O=S(=O)([N-]c1cc(Cc2cc([N-]S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)c1ccccc1 ZINC000008616703 553102773 /nfs/dbraw/zinc/10/27/73/553102773.db2.gz YCFBFERETPOGBP-UHFFFAOYSA-N -2 3 614.589 6.917 50 0 KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000020066144 553675724 /nfs/dbraw/zinc/67/57/24/553675724.db2.gz JIWFDWVGYAECSF-UHFFFAOYSA-N -2 3 504.587 5.256 50 0 KKAAHL O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCOCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000097971883 553963540 /nfs/dbraw/zinc/96/35/40/553963540.db2.gz CSDANMHOGLNNAP-JOCHJYFZSA-N -3 3 581.577 5.210 50 0 biogenic KKAAHL CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2OC)cc1 ZINC000097981271 553992657 /nfs/dbraw/zinc/99/26/57/553992657.db2.gz ZBRCONCKHBRZHQ-MRXNPFEDSA-N -2 3 553.500 5.573 50 0 KKAAHL O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000097982915 554006214 /nfs/dbraw/zinc/00/62/14/554006214.db2.gz WBVQKIGIOGVRQC-UHFFFAOYSA-N -2 3 661.589 5.684 50 0 KKAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(Cc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000097998436 554041373 /nfs/dbraw/zinc/04/13/73/554041373.db2.gz LMXNJHHAAVAGNQ-UHFFFAOYSA-N -2 3 547.485 6.186 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cc3c([nH]c4c3C(=O)CC(C)(C)C4)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000102783728 555066868 /nfs/dbraw/zinc/06/68/68/555066868.db2.gz VHAKOETVURUOIB-UHFFFAOYSA-N -2 3 551.690 5.541 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)cc1)C[C@H](C)CC2 ZINC000102929665 555155580 /nfs/dbraw/zinc/15/55/80/555155580.db2.gz XXDZXYWJLIMCBL-OAHLLOKOSA-N -2 3 557.097 6.191 50 0 KKAAHL COc1cc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc(Br)c1[O-] ZINC000102970663 555181400 /nfs/dbraw/zinc/18/14/00/555181400.db2.gz WZABQXFESSGPMO-ODLFYWEKSA-N -2 3 531.406 5.966 50 0 KKAAHL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000150437653 571496865 /nfs/dbraw/zinc/49/68/65/571496865.db2.gz INNQVGBRLRHQGE-UHFFFAOYSA-N -2 3 684.594 6.145 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c(CN4CCCC[C@H]4c4cccnc4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150654742 571526493 /nfs/dbraw/zinc/52/64/93/571526493.db2.gz DDDLKIJMGURBAE-HKBQPEDESA-N -4 3 792.940 6.843 50 0 KKAAHL O=C1[C@H]2[C@@H](C(=O)N1c1cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c1)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(c3cccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)C(=O)[C@H]21 ZINC000245284913 572225606 /nfs/dbraw/zinc/22/56/06/572225606.db2.gz UWODHPLZLZIJFE-LFAPAAFUSA-N -2 3 777.664 5.322 50 0 KKAAHL O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000253399864 572284903 /nfs/dbraw/zinc/28/49/03/572284903.db2.gz DIVZQDOMDWCFRD-QHCPKHFHSA-N -3 3 579.605 6.364 50 0 KKAAHL COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)c(OC)c1OC ZINC000253403272 572285674 /nfs/dbraw/zinc/28/56/74/572285674.db2.gz HAAUVFBDWHAERN-OAQYLSRUSA-N -2 3 559.615 5.432 50 0 KKAAHL COc1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)c(OC)c1 ZINC000253412501 572288032 /nfs/dbraw/zinc/28/80/32/572288032.db2.gz REJMMWSVCGMJTG-QFIPXVFZSA-N -2 3 529.589 5.423 50 0 KKAAHL COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCO2 ZINC000253413589 572288524 /nfs/dbraw/zinc/28/85/24/572288524.db2.gz VEDWORJSFGZRTD-HXUWFJFHSA-N -2 3 543.572 5.143 50 0 KKAAHL COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000253623877 572301838 /nfs/dbraw/zinc/30/18/38/572301838.db2.gz RRMHHQDSSLGUQE-JOCHJYFZSA-N -2 3 566.610 5.668 50 0 KKAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(Sc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000000752171 1071056799 /nfs/dbraw/zinc/05/67/99/1071056799.db2.gz UZGZQRLXBWOBKE-UHFFFAOYSA-N -2 3 524.689 6.056 50 0 KKAAHL O=C1c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2-c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc21 ZINC000000637637 551506342 /nfs/dbraw/zinc/50/63/42/551506342.db2.gz JOKVGBKWEMSCMP-UHFFFAOYSA-N -2 3 559.452 5.806 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)c(Cl)c1Cl ZINC000000982604 551592033 /nfs/dbraw/zinc/59/20/33/551592033.db2.gz HOYNBIXFOPJNPU-UHFFFAOYSA-N -2 3 535.858 5.565 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)c(Cl)c1Cl ZINC000000982669 551592095 /nfs/dbraw/zinc/59/20/95/551592095.db2.gz BOJDSCHXTIQMCI-UHFFFAOYSA-N -2 3 515.440 5.220 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N-]S(=O)(=O)c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000000998040 551595064 /nfs/dbraw/zinc/59/50/64/551595064.db2.gz LOJJCVOXPKQLFU-UHFFFAOYSA-N -2 3 540.619 5.098 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2Cl)cc1 ZINC000003214396 552306331 /nfs/dbraw/zinc/30/63/31/552306331.db2.gz DFTPXYFOTOZCNI-UHFFFAOYSA-N -2 3 590.054 5.342 50 0 KKAAHL O=C(CSc1nnc([N-]c2ccccc2F)s1)CSc1nnc([N-]c2ccccc2F)s1 ZINC000003296586 552343466 /nfs/dbraw/zinc/34/34/66/552343466.db2.gz ILMOESCMONICGA-UHFFFAOYSA-N -2 3 508.626 5.609 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)O[C@H](C)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000003380233 552377872 /nfs/dbraw/zinc/37/78/72/552377872.db2.gz LDYQZBPUZIUJLG-QGZVFWFLSA-N -2 3 563.632 5.818 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C)sc2c1CC[C@@H](C)C2 ZINC000006115887 552534480 /nfs/dbraw/zinc/53/44/80/552534480.db2.gz VBFXJCSZOKMKMR-MRXNPFEDSA-N -2 3 536.679 5.846 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(F)cc1)C[C@H](C)CC2 ZINC000006115990 552534800 /nfs/dbraw/zinc/53/48/00/552534800.db2.gz UHFUCBQCBODSPA-OAHLLOKOSA-N -2 3 540.642 5.676 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5ccc(OCC)cc5)cc4)cc3)cc2)cc1 ZINC000008399680 553001742 /nfs/dbraw/zinc/00/17/42/553001742.db2.gz BWWKUAKRLLWCSM-UHFFFAOYSA-N -2 3 714.822 6.590 50 0 KKAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)cc1 ZINC000008813758 553151060 /nfs/dbraw/zinc/15/10/60/553151060.db2.gz BTYXJFHTXYQREO-UHFFFAOYSA-N -2 3 524.042 5.078 50 0 KKAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(Cl)cc4)c([O-])c3c2)cc1 ZINC000008813758 553151063 /nfs/dbraw/zinc/15/10/63/553151063.db2.gz BTYXJFHTXYQREO-UHFFFAOYSA-N -2 3 524.042 5.078 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc2Cl)c(C)c1 ZINC000012625684 553404988 /nfs/dbraw/zinc/40/49/88/553404988.db2.gz WMIUEPQPERUFHE-UHFFFAOYSA-N -2 3 501.029 5.712 50 0 KKAAHL COC(=O)C[C@@H](c1coc2ccc(Cl)cc2c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096115186 553725637 /nfs/dbraw/zinc/72/56/37/553725637.db2.gz JRAZFLUTTVOOOC-SFHVURJKSA-N -2 3 518.905 5.326 50 0 biogenic KKAAHL COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000096116239 553726768 /nfs/dbraw/zinc/72/67/68/553726768.db2.gz HQEROINPMXLZCG-NRFANRHFSA-N -2 3 504.535 5.362 50 0 biogenic KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc([N-]S(=O)(=O)c5ccc(C)cc5)cc4)n3)cc2)cc1 ZINC000097949172 553799886 /nfs/dbraw/zinc/79/98/86/553799886.db2.gz KJXFIYQMPLLXAV-UHFFFAOYSA-N -2 3 655.758 5.805 50 0 KKAAHL O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCOCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000097971882 553963649 /nfs/dbraw/zinc/96/36/49/553963649.db2.gz CSDANMHOGLNNAP-QFIPXVFZSA-N -3 3 581.577 5.210 50 0 biogenic KKAAHL COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972061 553965836 /nfs/dbraw/zinc/96/58/36/553965836.db2.gz AWPFXFXZBNXLCC-SANMLTNESA-N -2 3 609.631 6.112 50 0 biogenic KKAAHL O=C1c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(c4ccccc4[O-])C5=O)c3)cc2C(=O)N1c1ccccc1[O-] ZINC000098023312 554120895 /nfs/dbraw/zinc/12/08/95/554120895.db2.gz LGMSPBGYPMEXRT-UHFFFAOYSA-N -2 3 584.540 6.284 50 0 KKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(I)c1OCc1ccc(Br)cc1 ZINC000098045150 554130951 /nfs/dbraw/zinc/13/09/51/554130951.db2.gz WOKSBMXGYBNNPX-UHFFFAOYSA-N -2 3 625.261 5.296 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)ccc1Cl ZINC000049626710 554324128 /nfs/dbraw/zinc/32/41/28/554324128.db2.gz WVEVJCOOBQKEKI-UHFFFAOYSA-N -2 3 691.615 5.693 50 0 KKAAHL O=C(C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-])[N-]C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100617578 554433005 /nfs/dbraw/zinc/43/30/05/554433005.db2.gz WSIODVLCEUGFMJ-UMSFTDKQSA-N -2 3 596.683 6.477 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Br)cc3)ccc2Cl)c(C)c1 ZINC000102972439 555182276 /nfs/dbraw/zinc/18/22/76/555182276.db2.gz RCEWMCKOFLVDFR-UHFFFAOYSA-N -2 3 529.865 5.321 50 0 KKAAHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)[O-] ZINC000103250144 555344195 /nfs/dbraw/zinc/34/41/95/555344195.db2.gz BADFIDKPYNKNRT-FQEVSTJZSA-N -2 3 513.088 7.666 50 0 in-vitro KKAAHL CC[C@@H](C)Oc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])cc1 ZINC000150348314 571461138 /nfs/dbraw/zinc/46/11/38/571461138.db2.gz NFASIYHGQJSDJJ-RNOQYBQRSA-N -4 3 656.830 5.309 50 0 KKAAHL Cc1c(NC(=O)c2cccc(NC(=O)c3cc([N-]S(=O)(=O)c4ccc(F)cc4)cc([N-]S(=O)(=O)c4ccc(F)cc4)c3)c2)c(=O)n(-c2ccccc2)n1C ZINC000150424083 571488977 /nfs/dbraw/zinc/48/89/77/571488977.db2.gz OJDKYLDLIPFTDZ-UHFFFAOYSA-N -2 3 772.812 5.869 50 0 KKAAHL O=C(CSc1ccccn1)Nc1ccc(C(c2ccc(NC(=O)CSc3ccccn3)c([O-])c2)(C(F)(F)F)C(F)(F)F)cc1[O-] ZINC000150429806 571492965 /nfs/dbraw/zinc/49/29/65/571492965.db2.gz PEHDRKOABOQZSJ-UHFFFAOYSA-N -2 3 668.641 6.760 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150449368 571501984 /nfs/dbraw/zinc/50/19/84/571501984.db2.gz KRFQUBAXBXCNAE-VTIYRKAUSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150451632 571502993 /nfs/dbraw/zinc/50/29/93/571502993.db2.gz KEBIBSSDDGZMSF-IGYGKHONSA-N -3 3 801.778 8.171 50 0 KKAAHL COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C2=O ZINC000169731039 571559796 /nfs/dbraw/zinc/55/97/96/571559796.db2.gz HIYLTQREEOINNF-HTEWPBCCSA-N -2 3 785.891 6.015 50 0 KKAAHL O=C(C[C@H](c1coc2ccccc2c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253402468 572285553 /nfs/dbraw/zinc/28/55/53/572285553.db2.gz GKJCDGRWGHCELM-OAQYLSRUSA-N -2 3 537.568 5.512 50 0 KKAAHL O=C(C[C@H](c1ccc([O-])c(Cl)c1)c1c(=O)cc([O-])c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253415015 572289226 /nfs/dbraw/zinc/28/92/26/572289226.db2.gz ZJLXFTGNPWLMQV-LJQANCHMSA-N -2 3 519.981 5.765 50 0 KKAAHL CCc1cccc(CC)c1NC(=O)CSC(=S)[N-]CC[N-]C(=S)SCC(=O)c1c(CC)cccc1CC ZINC000104634988 1071053254 /nfs/dbraw/zinc/05/32/54/1071053254.db2.gz TZKPGZGZMCTNOB-UHFFFAOYSA-N -2 3 575.891 5.973 50 0 KKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)c4ccc([N-]S(=O)(=O)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1)c1ccc(Cl)cc1 ZINC000150410971 1072902332 /nfs/dbraw/zinc/90/23/32/1072902332.db2.gz DGERVBVKELOCPV-UHFFFAOYSA-N -2 3 813.784 7.928 50 0 KKAAHL O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3cccc4ccccc43)ccc1-2 ZINC000003139117 552294186 /nfs/dbraw/zinc/29/41/86/552294186.db2.gz PNGPHDQXSAJSEV-UHFFFAOYSA-N -2 3 576.699 7.166 50 0 KKAAHL O=S(=O)([N-]c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 ZINC000003339717 552362484 /nfs/dbraw/zinc/36/24/84/552362484.db2.gz FIMRJPFJXHZMAX-UHFFFAOYSA-N -2 3 549.457 6.387 50 0 KKAAHL COc1cc(NC(=O)c2cc3ccccc3cc2[O-])c(OC)cc1NC(=O)c1cc2ccccc2cc1[O-] ZINC000004020299 552430117 /nfs/dbraw/zinc/43/01/17/552430117.db2.gz OUWRTVWCTUZYMO-UHFFFAOYSA-N -2 3 508.530 5.926 50 0 KKAAHL COc1cc(NC(=O)c2cc3ccccc3cc2[O-])ccc1-c1ccc(NC(=O)c2cc3ccccc3cc2[O-])cc1OC ZINC000004109602 552437916 /nfs/dbraw/zinc/43/79/16/552437916.db2.gz BTOOIYFXURQFTJ-UHFFFAOYSA-N -2 3 584.628 7.593 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(I)cc2)cc1S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000008427032 553019321 /nfs/dbraw/zinc/01/93/21/553019321.db2.gz WWDSUBWXNCQYFY-UHFFFAOYSA-N -2 3 668.316 5.114 50 0 KKAAHL CCOc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cc(Cl)c1[O-] ZINC000013095990 553446288 /nfs/dbraw/zinc/44/62/88/553446288.db2.gz QODHOVNLCFOPSP-UHFFFAOYSA-N -2 3 511.383 5.159 50 0 KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000020066315 553675664 /nfs/dbraw/zinc/67/56/64/553675664.db2.gz BSLGQVXZOIANLS-UHFFFAOYSA-N -2 3 503.386 5.626 50 0 KKAAHL Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5c(C)cc(C)cc5C)cc4)cc3)cc2)c(C)c1 ZINC000097940284 553764349 /nfs/dbraw/zinc/76/43/49/553764349.db2.gz XVUFNFFMRRPCHT-UHFFFAOYSA-N -2 3 710.878 7.643 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000097940309 553764609 /nfs/dbraw/zinc/76/46/09/553764609.db2.gz RQHZMCFGMBLXAN-UHFFFAOYSA-N -2 3 680.805 5.833 50 0 KKAAHL O=S(=O)([N-]c1ccc(I)cc1)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000033354614 553930500 /nfs/dbraw/zinc/93/05/00/553930500.db2.gz ACMMAGHPPYXAHI-UHFFFAOYSA-N -2 3 690.322 5.651 50 0 KKAAHL COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971994 553964878 /nfs/dbraw/zinc/96/48/78/553964878.db2.gz YJQZUVGMACEXRA-AREMUKBSSA-N -2 3 566.606 6.196 50 0 biogenic KKAAHL O=C(NCCCCNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000097984247 554015081 /nfs/dbraw/zinc/01/50/81/554015081.db2.gz HVFNZFFAGFIUCA-UHFFFAOYSA-N -2 3 742.720 6.266 50 0 KKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1 ZINC000098045021 554130311 /nfs/dbraw/zinc/13/03/11/554130311.db2.gz ORAOIJTVZFXSPM-UHFFFAOYSA-N -2 3 582.680 6.098 50 0 KKAAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(Br)cc(Cl)c1[O-] ZINC000100108354 554220901 /nfs/dbraw/zinc/22/09/01/554220901.db2.gz DJPGFEMLZFJYMB-UHFFFAOYSA-N -3 3 565.855 6.388 50 0 KKAAHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000059620860 554414286 /nfs/dbraw/zinc/41/42/86/554414286.db2.gz RSVDJWWFOQMPRF-UHFFFAOYSA-N -2 3 556.065 5.502 50 0 KKAAHL O=C(C[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-])[N-]C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100617580 554432925 /nfs/dbraw/zinc/43/29/25/554432925.db2.gz WSIODVLCEUGFMJ-UUWRZZSWSA-N -2 3 596.683 6.477 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314764 554911132 /nfs/dbraw/zinc/91/11/32/554911132.db2.gz VMLMSAVQFGMRFX-UHFFFAOYSA-N -2 3 548.640 5.125 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000102926389 555150716 /nfs/dbraw/zinc/15/07/16/555150716.db2.gz VHRPUNAOPLPEDF-UHFFFAOYSA-N -2 3 552.722 6.635 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F)CCCC2 ZINC000102926568 555151135 /nfs/dbraw/zinc/15/11/35/555151135.db2.gz HXXMNWWKZBSDIJ-UHFFFAOYSA-N -2 3 576.622 6.310 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c([C@@H](C)[N@@H+]4CCCC(C)(C)C4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150391948 571474232 /nfs/dbraw/zinc/47/42/32/571474232.db2.gz LVLMETMKVIETEQ-JOCHJYFZSA-N -3 3 757.935 6.156 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c([C@@H](C)[N@H+]4CCCC(C)(C)C4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150391948 571474234 /nfs/dbraw/zinc/47/42/34/571474234.db2.gz LVLMETMKVIETEQ-JOCHJYFZSA-N -3 3 757.935 6.156 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150392231 571474408 /nfs/dbraw/zinc/47/44/08/571474408.db2.gz UXGISVCLVIAHNS-BVRKHOPBSA-N -3 3 732.888 6.864 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CC[C@H](c1ccccc1)C2 ZINC000150422035 571488037 /nfs/dbraw/zinc/48/80/37/571488037.db2.gz HBPGBQPNEXGNOU-QFIPXVFZSA-N -2 3 641.775 6.643 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)c2)c1 ZINC000150422131 571488097 /nfs/dbraw/zinc/48/80/97/571488097.db2.gz ZXWAAYOAFYIAAK-UHFFFAOYSA-N -2 3 691.615 5.693 50 0 KKAAHL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4ccc(F)cc4)cc([N-]S(=O)(=O)c4ccc(F)cc4)c3)cc2)c1C ZINC000150422240 571488259 /nfs/dbraw/zinc/48/82/59/571488259.db2.gz YAOSGJNVWDZMQR-UHFFFAOYSA-N -3 3 717.754 5.224 50 0 KKAAHL Cc1c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000150424214 571488956 /nfs/dbraw/zinc/48/89/56/571488956.db2.gz XUHTWFNLEDCESS-UHFFFAOYSA-N -2 3 721.044 6.299 50 0 KKAAHL COc1ccc([C@@H](c2c(=O)[n-]c(=S)n(-c3ccccc3Cl)c2[O-])c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)cc1CN1CCOCC1 ZINC000150450912 571502804 /nfs/dbraw/zinc/50/28/04/571502804.db2.gz OEVSGWBUJIYTHQ-RUZDIDTESA-N -3 3 726.664 5.095 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)ccc1N1CCCC1 ZINC000150451266 571502987 /nfs/dbraw/zinc/50/29/87/571502987.db2.gz VKEMNXCEBNWHGR-UHFFFAOYSA-N -2 3 634.780 5.766 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3cccc(Cl)c3)c(=S)[n-]c2=O)c2c([O-])n(-c3cccc(Cl)c3)c(=S)[n-]c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150454453 571504001 /nfs/dbraw/zinc/50/40/01/571504001.db2.gz LPHPRRNSVNRWIA-LJAQVGFWSA-N -4 3 801.778 8.133 50 0 KKAAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C ZINC000160455112 571530782 /nfs/dbraw/zinc/53/07/82/571530782.db2.gz OABHSHZKXLTWKD-USYBVIFISA-N -4 3 788.806 8.111 50 0 KKAAHL O=C([O-])c1ccccc1-c1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)o1 ZINC000253407460 572286680 /nfs/dbraw/zinc/28/66/80/572286680.db2.gz JXBHEWYBCZYDAL-HSZRJFAPSA-N -3 3 579.605 6.364 50 0 KKAAHL O=C(C[C@H](c1cccc(OCCc2ccc3c(c2)CCO3)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412269 572287876 /nfs/dbraw/zinc/28/78/76/572287876.db2.gz QKVNPDMPQSYKBJ-SSEXGKCCSA-N -2 3 631.725 6.962 50 0 KKAAHL O=C(C[C@H](c1cc2ccccc2nc1N1CCCCC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412973 572288195 /nfs/dbraw/zinc/28/81/95/572288195.db2.gz SPYNDRKUZKJOIL-AREMUKBSSA-N -2 3 603.719 6.944 50 0 KKAAHL O=C(c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1[O-])C2=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1[O-])C2=O ZINC000000830338 551546077 /nfs/dbraw/zinc/54/60/77/551546077.db2.gz QKGNLIQOSRZYER-UHFFFAOYSA-N -2 3 573.344 5.237 50 0 KKAAHL Cc1cc([O-])c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cc(Br)ccc3[O-])C2)c(=O)o1 ZINC000002217959 551795374 /nfs/dbraw/zinc/79/53/74/551795374.db2.gz DNDLCAWBHCZRID-IBGZPJMESA-N -2 3 526.330 6.499 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)sc2c1CCCC2 ZINC000002377969 552107074 /nfs/dbraw/zinc/10/70/74/552107074.db2.gz SIDHJENLZQHHET-UHFFFAOYSA-N -2 3 508.625 5.291 50 0 KKAAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc([N-]S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1 ZINC000003112042 552289539 /nfs/dbraw/zinc/28/95/39/552289539.db2.gz MMPMRKYCGQYARA-UHFFFAOYSA-N -2 3 592.783 7.676 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000003328358 552358200 /nfs/dbraw/zinc/35/82/00/552358200.db2.gz JJSFZCJIRVWVJC-UHFFFAOYSA-N -2 3 523.061 5.744 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(F)cc1)C[C@@H](C)CC2 ZINC000006115991 552534824 /nfs/dbraw/zinc/53/48/24/552534824.db2.gz UHFUCBQCBODSPA-HNNXBMFYSA-N -2 3 540.642 5.676 50 0 KKAAHL CC(C)N(Cc1ccccc1)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181423 552562253 /nfs/dbraw/zinc/56/22/53/552562253.db2.gz GEBADFQJGHNYAP-UHFFFAOYSA-N -2 3 543.567 5.399 50 0 KKAAHL CC(C)N(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181423 552562254 /nfs/dbraw/zinc/56/22/54/552562254.db2.gz GEBADFQJGHNYAP-UHFFFAOYSA-N -2 3 543.567 5.399 50 0 KKAAHL COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)/C=C/c3ccccc3)cc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000006260434 552575496 /nfs/dbraw/zinc/57/54/96/552575496.db2.gz MMXADKSLLUTZDV-ISLYRVAYSA-N -2 3 581.647 5.300 50 0 KKAAHL O=C(CCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000008397169 552996437 /nfs/dbraw/zinc/99/64/37/552996437.db2.gz NVICWGMPYQHYSK-UHFFFAOYSA-N -2 3 642.706 5.704 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000008399683 553001792 /nfs/dbraw/zinc/00/17/92/553001792.db2.gz IVLGNNDINNNMLP-UHFFFAOYSA-N -2 3 694.832 6.223 50 0 KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000009020096 553201352 /nfs/dbraw/zinc/20/13/52/553201352.db2.gz LSMZUYKVSMYTMV-UHFFFAOYSA-N -2 3 517.369 5.266 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)cc2)cc1 ZINC000009514315 553276399 /nfs/dbraw/zinc/27/63/99/553276399.db2.gz WYOYQSJUQUEATO-UHFFFAOYSA-N -2 3 508.621 5.697 50 0 KKAAHL CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])cc1 ZINC000012656791 553410679 /nfs/dbraw/zinc/41/06/79/553410679.db2.gz UJGHYROWJGEEOA-UHFFFAOYSA-N -2 3 518.060 5.271 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000012661073 553412108 /nfs/dbraw/zinc/41/21/08/553412108.db2.gz HBKUOMQJYJMGQW-UHFFFAOYSA-N -2 3 503.001 5.103 50 0 KKAAHL O=S(=O)([N-]c1ccc(Br)cc1)c1ccc(Sc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000028875383 553844005 /nfs/dbraw/zinc/84/40/05/553844005.db2.gz RNUYUMGIXJEKJQ-UHFFFAOYSA-N -2 3 654.427 6.964 50 0 KKAAHL COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971997 553964974 /nfs/dbraw/zinc/96/49/74/553964974.db2.gz JCFLIHIWMWPXOJ-RUZDIDTESA-N -2 3 536.580 6.188 50 0 biogenic KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2C)sc2c1CCCC2 ZINC000097982526 554003119 /nfs/dbraw/zinc/00/31/19/554003119.db2.gz RVTJLZZCGLVXCI-UHFFFAOYSA-N -2 3 578.760 6.897 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(C)ccc3C)c2)cc1 ZINC000097982860 554005166 /nfs/dbraw/zinc/00/51/66/554005166.db2.gz SMBUUALNDKKYPZ-UHFFFAOYSA-N -2 3 565.673 5.166 50 0 KKAAHL O=C(Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000097982868 554005659 /nfs/dbraw/zinc/00/56/59/554005659.db2.gz SDZVRMVHEBEQJG-UHFFFAOYSA-N -2 3 593.580 5.698 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)c(Cl)c1Cl ZINC000059651104 554417877 /nfs/dbraw/zinc/41/78/77/554417877.db2.gz KXIGFNMSYPIOMF-UHFFFAOYSA-N -2 3 521.831 5.257 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1Br ZINC000059651346 554418277 /nfs/dbraw/zinc/41/82/77/554418277.db2.gz PTRCZBPEMKZGMU-UHFFFAOYSA-N -2 3 545.864 5.021 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000100981724 554547745 /nfs/dbraw/zinc/54/77/45/554547745.db2.gz ZNTIAZSZFSNQEM-UHFFFAOYSA-N -2 3 574.055 5.641 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccc(F)cc4)ccc3Cl)c2)cc1 ZINC000102958054 555174491 /nfs/dbraw/zinc/17/44/91/555174491.db2.gz HOJAOXOAOFYKSO-UHFFFAOYSA-N -2 3 590.054 5.342 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)[N-]c1ccc(SC(F)F)cc1 ZINC000102972500 555182425 /nfs/dbraw/zinc/18/24/25/555182425.db2.gz QTDKIVCOCULNJZ-UHFFFAOYSA-N -2 3 519.016 5.565 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)cc1C ZINC000102972512 555182460 /nfs/dbraw/zinc/18/24/60/555182460.db2.gz LZGWPZSXZMKYGE-UHFFFAOYSA-N -2 3 553.628 5.524 50 0 KKAAHL O=C([O-])[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150338970 571457235 /nfs/dbraw/zinc/45/72/35/571457235.db2.gz IKNWCIROCRMKAY-NRFANRHFSA-N -2 3 655.226 5.136 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(F)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150392227 571474399 /nfs/dbraw/zinc/47/43/99/571474399.db2.gz GGPFCCSWAQSKDR-BVRKHOPBSA-N -3 3 768.868 7.142 50 0 KKAAHL CCOC(=O)[C@@]([O-])(c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(F)(F)F ZINC000150417974 571486281 /nfs/dbraw/zinc/48/62/81/571486281.db2.gz YDGJUENZRLIIMV-DEOSSOPVSA-N -2 3 625.423 5.250 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)ccc2Cl)c1 ZINC000150420854 571487361 /nfs/dbraw/zinc/48/73/61/571487361.db2.gz DWLUVHBNWWQYDA-UHFFFAOYSA-N -2 3 685.224 5.656 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CCC(CC4CCC(NC(=O)c5cccc(S(=O)(=O)[N-]c6ccc(C)cc6C)c5)CC4)CC3)c2)c(C)c1 ZINC000150440007 571497842 /nfs/dbraw/zinc/49/78/42/571497842.db2.gz IEMHZHGAKRJKHB-UHFFFAOYSA-N -2 3 785.045 8.189 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000150448359 571501460 /nfs/dbraw/zinc/50/14/60/571501460.db2.gz JRUGEJVZYJMBKF-UHFFFAOYSA-N -2 3 650.779 5.003 50 0 KKAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000150602259 571522722 /nfs/dbraw/zinc/52/27/22/571522722.db2.gz UBBJSJVQEAYNHS-UHFFFAOYSA-N -2 3 665.813 5.303 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643685 571524823 /nfs/dbraw/zinc/52/48/23/571524823.db2.gz XLXDYYVYXBCALJ-HKBQPEDESA-N -4 3 760.942 7.443 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000245326471 572233005 /nfs/dbraw/zinc/23/30/05/572233005.db2.gz KRFQUBAXBXCNAE-WEZIJMHWSA-N -3 3 760.942 7.481 50 0 KKAAHL CC(C)(C)c1cc(-c2csc(=Nc3ccccc3)n2CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])cc(C(C)(C)C)c1O ZINC000252666643 572273328 /nfs/dbraw/zinc/27/33/28/572273328.db2.gz CCJPRRAIABYVLV-UHFFFAOYSA-N -4 3 598.595 5.141 50 0 KKAAHL O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000253399861 572284876 /nfs/dbraw/zinc/28/48/76/572284876.db2.gz DIVZQDOMDWCFRD-HSZRJFAPSA-N -3 3 579.605 6.364 50 0 KKAAHL COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000253404091 572285907 /nfs/dbraw/zinc/28/59/07/572285907.db2.gz HQQXFCCWGHJWBJ-HXUWFJFHSA-N -2 3 515.562 5.120 50 0 KKAAHL COc1ccc2cc([C@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(N3CCCCC3)nc2c1 ZINC000253411109 572287493 /nfs/dbraw/zinc/28/74/93/572287493.db2.gz OEXJHBCKFWBUNZ-MHZLTWQESA-N -2 3 633.745 6.953 50 0 KKAAHL COc1cc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000253414383 572288905 /nfs/dbraw/zinc/28/89/05/572288905.db2.gz XHFKVCPLDKGMLH-HXUWFJFHSA-N -2 3 515.562 5.120 50 0 KKAAHL COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000253623878 572301812 /nfs/dbraw/zinc/30/18/12/572301812.db2.gz RRMHHQDSSLGUQE-QFIPXVFZSA-N -2 3 566.610 5.668 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(Br)cc(Br)c3[O-])c([N+](=O)[O-])c2)c(C)c1 ZINC000254396172 1072852133 /nfs/dbraw/zinc/85/21/33/1072852133.db2.gz HZPSRKKMCPLEMQ-UHFFFAOYSA-N -2 3 598.273 5.689 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc2-3)cc1 ZINC000000626007 551503744 /nfs/dbraw/zinc/50/37/44/551503744.db2.gz XIROTGDOTOCMTO-UHFFFAOYSA-N -2 3 518.616 5.116 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000000826909 551545215 /nfs/dbraw/zinc/54/52/15/551545215.db2.gz VZFXMPPEHAZJKS-UHFFFAOYSA-N -2 3 535.647 5.157 50 0 KKAAHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(Br)cc1 ZINC000001011443 551596804 /nfs/dbraw/zinc/59/68/04/551596804.db2.gz FTYKJNQUKYOMOL-UHFFFAOYSA-N -2 3 517.426 5.204 50 0 KKAAHL O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000001044970 551599028 /nfs/dbraw/zinc/59/90/28/551599028.db2.gz ZYFBHRYOWQAOLA-UHFFFAOYSA-N -2 3 524.464 5.326 50 0 KKAAHL O=S(=O)([N-]c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 ZINC000001215740 551626536 /nfs/dbraw/zinc/62/65/36/551626536.db2.gz YAKALWMASZGTIV-UHFFFAOYSA-N -2 3 533.458 6.262 50 0 KKAAHL [O-]c1c(Br)cc(-c2cc(Br)c([O-])c(Br)c2[O-])c([O-])c1Br ZINC000002121379 551770662 /nfs/dbraw/zinc/77/06/62/551770662.db2.gz OCOSYMCDPNAWPA-UHFFFAOYSA-N -4 3 533.792 5.226 50 0 in-vitro KKAAHL Cc1cc(C)c([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1 ZINC000002954876 552230429 /nfs/dbraw/zinc/23/04/29/552230429.db2.gz VNGRQFIGVCANMR-UHFFFAOYSA-N -2 3 563.701 5.858 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000003209613 552305331 /nfs/dbraw/zinc/30/53/31/552305331.db2.gz QUYCJXLWQZFYSG-UHFFFAOYSA-N -2 3 515.616 6.030 50 0 KKAAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[n-]2)c1C ZINC000003330190 552359047 /nfs/dbraw/zinc/35/90/47/552359047.db2.gz PCFHKDGQRKKLOB-IBGZPJMESA-N -2 3 593.752 6.666 50 0 KKAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)c(C)c3)cc2C)cc1 ZINC000006088823 552530606 /nfs/dbraw/zinc/53/06/06/552530606.db2.gz ZCRWTQYRRJIWBU-UHFFFAOYSA-N -2 3 606.726 5.489 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)sc2c1CC[C@H](C)C2 ZINC000006115890 552534836 /nfs/dbraw/zinc/53/48/36/552534836.db2.gz FBTIJAAXOZSZLP-KRWDZBQOSA-N -2 3 536.679 5.846 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CCCC2 ZINC000006146103 552547713 /nfs/dbraw/zinc/54/77/13/552547713.db2.gz NLTCXLHJESQGDK-UHFFFAOYSA-N -2 3 565.677 5.250 50 0 KKAAHL O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000006146983 552548890 /nfs/dbraw/zinc/54/88/90/552548890.db2.gz DVPDTPNYUBJQNI-UHFFFAOYSA-N -2 3 560.028 5.333 50 0 KKAAHL O=S(=O)([N-]c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)cc1)c1ccc(Br)cc1 ZINC000011852734 553345579 /nfs/dbraw/zinc/34/55/79/553345579.db2.gz JNKNIZXKWWTMEN-UHFFFAOYSA-N -2 3 622.360 6.480 50 0 KKAAHL CCCCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000014223932 553506278 /nfs/dbraw/zinc/50/62/78/553506278.db2.gz NAILCWXYUFAUOR-UHFFFAOYSA-N -2 3 513.468 5.938 50 0 KKAAHL O=S(=O)([N-]c1cc(Cc2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000095742570 553712192 /nfs/dbraw/zinc/71/21/92/553712192.db2.gz PKKWIYQOXJBASA-UHFFFAOYSA-N -2 3 683.479 8.223 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Br)cc1)C[C@@H](C)CC2 ZINC000096022171 553719987 /nfs/dbraw/zinc/71/99/87/553719987.db2.gz CJFTXMKWODFABS-HNNXBMFYSA-N -2 3 601.548 6.300 50 0 KKAAHL COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115763 553726190 /nfs/dbraw/zinc/72/61/90/553726190.db2.gz KCQVQHLXLDYYKF-HXUWFJFHSA-N -2 3 518.562 5.610 50 0 biogenic KKAAHL COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000097971861 553963627 /nfs/dbraw/zinc/96/36/27/553963627.db2.gz KFWLXJJGSKLGFA-HSZRJFAPSA-N -2 3 539.584 5.537 50 0 biogenic KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000097982897 554006143 /nfs/dbraw/zinc/00/61/43/554006143.db2.gz VZWJWHIHPBBWLW-UHFFFAOYSA-N -2 3 588.082 5.950 50 0 KKAAHL O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(c3ccc([O-])c(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc1[O-])C2=O ZINC000098023047 554120314 /nfs/dbraw/zinc/12/03/14/554120314.db2.gz ZVKWABPKKWMSCG-UHFFFAOYSA-N -4 3 714.483 5.506 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000102926485 555150859 /nfs/dbraw/zinc/15/08/59/555150859.db2.gz OTXMBRZCHJAOCW-UHFFFAOYSA-N -2 3 593.662 5.431 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4OC)c3)ccc2C)cc1 ZINC000102955832 555173760 /nfs/dbraw/zinc/17/37/60/555173760.db2.gz YDKYBARGOQZFLF-UHFFFAOYSA-N -2 3 595.699 5.175 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)ccc2Cl)cc1 ZINC000102988126 555191570 /nfs/dbraw/zinc/19/15/70/555191570.db2.gz MDPXDFKSDIQXJC-UHFFFAOYSA-N -2 3 600.118 5.901 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCN(c2ccccc2OC)CC1 ZINC000150445367 571500536 /nfs/dbraw/zinc/50/05/36/571500536.db2.gz JHXXHRGBCRVUQT-UHFFFAOYSA-N -4 3 790.968 5.903 50 0 KKAAHL O=C(Nc1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccco2)c1 ZINC000150452369 571503220 /nfs/dbraw/zinc/50/32/20/571503220.db2.gz CICFXDRYPSUOJW-UHFFFAOYSA-N -2 3 624.922 5.227 50 0 KKAAHL CC[C@H](C)Oc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])cc1 ZINC000239164940 572191027 /nfs/dbraw/zinc/19/10/27/572191027.db2.gz NFASIYHGQJSDJJ-ZRKWFTTGSA-N -4 3 656.830 5.309 50 0 KKAAHL CC[C@H](C)Oc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])cc1 ZINC000239164939 572191110 /nfs/dbraw/zinc/19/11/10/572191110.db2.gz NFASIYHGQJSDJJ-OUEGXDDWSA-N -4 3 656.830 5.309 50 0 KKAAHL O=C(C[C@@H](c1cccc(OCCc2ccc3c(c2)CCO3)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412268 572287886 /nfs/dbraw/zinc/28/78/86/572287886.db2.gz QKVNPDMPQSYKBJ-PMERELPUSA-N -2 3 631.725 6.962 50 0 KKAAHL COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)c(OC)c1 ZINC000253412500 572288021 /nfs/dbraw/zinc/28/80/21/572288021.db2.gz REJMMWSVCGMJTG-JOCHJYFZSA-N -2 3 529.589 5.423 50 0 KKAAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4cc(C)ccc4C)ccc2-3)c1 ZINC000000626075 551503728 /nfs/dbraw/zinc/50/37/28/551503728.db2.gz OMTDIINKTIHGGT-UHFFFAOYSA-N -2 3 546.670 5.733 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc2-3)cc1 ZINC000000626026 551503774 /nfs/dbraw/zinc/50/37/74/551503774.db2.gz UITNJRPAOJCYKL-UHFFFAOYSA-N -2 3 504.633 5.476 50 0 KKAAHL Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4cccc(C)c4C)ccc2-3)c1C ZINC000000637615 551506356 /nfs/dbraw/zinc/50/63/56/551506356.db2.gz DPHJGRDVXCSBPJ-UHFFFAOYSA-N -2 3 532.687 6.093 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)[N-]c4ccc(C)cc4C)ccc2-3)c(C)c1 ZINC000000637643 551506397 /nfs/dbraw/zinc/50/63/97/551506397.db2.gz AIKAYJRZNGKBDP-UHFFFAOYSA-N -2 3 546.670 5.733 50 0 KKAAHL O=S(=O)([N-]c1cccc(F)c1)c1ccc(-c2ccc(S(=O)(=O)[N-]c3cccc(F)c3)cc2)cc1 ZINC000001059287 551600551 /nfs/dbraw/zinc/60/05/51/551600551.db2.gz GCQALABDLGFBJN-UHFFFAOYSA-N -2 3 500.548 5.233 50 0 KKAAHL COc1cc(-c2ccc(NC(=O)c3cc4ccccc4cc3[O-])c(OC)c2)ccc1NC(=O)c1cc2ccccc2cc1[O-] ZINC000001669831 551688531 /nfs/dbraw/zinc/68/85/31/551688531.db2.gz AXUHYNGMYQMRRI-UHFFFAOYSA-N -2 3 584.628 7.593 50 0 KKAAHL COC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000002339284 552097779 /nfs/dbraw/zinc/09/77/79/552097779.db2.gz UUIGQENRDFESPZ-UHFFFAOYSA-N -2 3 529.043 5.555 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000003328162 552357886 /nfs/dbraw/zinc/35/78/86/552357886.db2.gz UPNZIADFDCZAIL-UHFFFAOYSA-N -2 3 567.512 5.853 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)cc1)CCCC2 ZINC000006146102 552547591 /nfs/dbraw/zinc/54/75/91/552547591.db2.gz VSDZIWJAJLVZCC-UHFFFAOYSA-N -2 3 543.070 5.945 50 0 KKAAHL CCCCN(CCCC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1=O ZINC000006181484 552562079 /nfs/dbraw/zinc/56/20/79/552562079.db2.gz PWWJLXJBANXZNT-UHFFFAOYSA-N -2 3 504.052 5.333 50 0 KKAAHL CCCCN(CCCC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1[O-] ZINC000006181484 552562082 /nfs/dbraw/zinc/56/20/82/552562082.db2.gz PWWJLXJBANXZNT-UHFFFAOYSA-N -2 3 504.052 5.333 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cc(C(C)(C)C)ccc3C)c2)c(C)c1 ZINC000015913495 553542104 /nfs/dbraw/zinc/54/21/04/553542104.db2.gz LMKQNLQBWLQZAP-UHFFFAOYSA-N -2 3 500.686 5.819 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(C)c2)sc2c1CCCC2 ZINC000016778345 553581659 /nfs/dbraw/zinc/58/16/59/553581659.db2.gz XXKNWOAQEIUPPN-UHFFFAOYSA-N -2 3 522.652 5.600 50 0 KKAAHL COc1ccc(CCOc2cccc([C@H](CC(=O)N3CCOCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c2)cc1 ZINC000097971926 553964261 /nfs/dbraw/zinc/96/42/61/553964261.db2.gz JFZVCQKUYHJMKO-LJAQVGFWSA-N -2 3 621.686 5.882 50 0 biogenic KKAAHL COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971992 553965043 /nfs/dbraw/zinc/96/50/43/553965043.db2.gz IUXLRUQQIGNZLH-RUZDIDTESA-N -2 3 608.643 6.131 50 0 biogenic KKAAHL COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971993 553965153 /nfs/dbraw/zinc/96/51/53/553965153.db2.gz IUXLRUQQIGNZLH-VWLOTQADSA-N -2 3 608.643 6.131 50 0 biogenic KKAAHL COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000097972078 553965843 /nfs/dbraw/zinc/96/58/43/553965843.db2.gz CNDWSLNDZODQKR-AREMUKBSSA-N -2 3 566.606 6.196 50 0 biogenic KKAAHL O=C(NCCNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000097983994 554013650 /nfs/dbraw/zinc/01/36/50/554013650.db2.gz AJXOAIIRVDHWBI-UHFFFAOYSA-N -2 3 714.666 5.486 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(-c3c(=O)n(-c4ccc(C)cc4)[n-]c3-c3cccc(C)c3)cc2)cc1 ZINC000036083930 554175644 /nfs/dbraw/zinc/17/56/44/554175644.db2.gz NHDGLEDMXHYVIH-UHFFFAOYSA-N -2 3 525.630 6.338 50 0 KKAAHL O=C(Nc1ccc(-c2ccc(NC(=O)c3cc(Br)ccc3[O-])cc2)cc1)c1cc(Br)ccc1[O-] ZINC000100490579 554402603 /nfs/dbraw/zinc/40/26/03/554402603.db2.gz GLMKTBYNAHIDQA-UHFFFAOYSA-N -2 3 582.248 6.794 50 0 KKAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C5CCCCC5)cc4)ccc3n2)CC1 ZINC000102314288 554910513 /nfs/dbraw/zinc/91/05/13/554910513.db2.gz ZLEPBWCXKHRRBU-UHFFFAOYSA-N -2 3 536.698 5.314 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Cl)s3)c2)cc1 ZINC000102925539 555149750 /nfs/dbraw/zinc/14/97/50/555149750.db2.gz KJQPCZSRJDUAAJ-UHFFFAOYSA-N -2 3 616.146 6.089 50 0 KKAAHL O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(N2CCCC2)c([N-]S(=O)(=O)c2cccc(Cl)c2)c1 ZINC000102972481 555182175 /nfs/dbraw/zinc/18/21/75/555182175.db2.gz XTGCAMAJLDOMCC-UHFFFAOYSA-N -2 3 526.467 5.195 50 0 KKAAHL CC[C@H](C)Oc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3C)c2[O-])cc1 ZINC000150348317 571461096 /nfs/dbraw/zinc/46/10/96/571461096.db2.gz NFASIYHGQJSDJJ-UNUDWIFVSA-N -4 3 656.830 5.309 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3Cl)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150392205 571474390 /nfs/dbraw/zinc/47/43/90/571474390.db2.gz NRGJJSBXVDCEOG-DLFZDVPBSA-N -3 3 801.778 8.171 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)c2)c1 ZINC000150404404 571479086 /nfs/dbraw/zinc/47/90/86/571479086.db2.gz YZVQBGHLIKSVAO-UHFFFAOYSA-N -2 3 726.060 6.346 50 0 KKAAHL CCOC(=O)[C@]([O-])(c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(F)(F)F ZINC000150417982 571486297 /nfs/dbraw/zinc/48/62/97/571486297.db2.gz YDGJUENZRLIIMV-XMMPIXPASA-N -2 3 625.423 5.250 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)c2c(=O)[n-]c(=S)n(-c3cccc(Cl)c3)c2[O-])cc1CN1CCOCC1 ZINC000150439805 571497578 /nfs/dbraw/zinc/49/75/78/571497578.db2.gz FWBXFZCPFRRTLW-RUZDIDTESA-N -3 3 726.664 5.095 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3cccc(F)c3)c(=S)[n-]c2=O)c2c([O-])n(-c3cccc(F)c3)c(=S)[n-]c2=O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150445170 571500218 /nfs/dbraw/zinc/50/02/18/571500218.db2.gz PCUZCCZCYUOHJM-UHFFFAOYSA-N -3 3 719.836 5.856 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3cccc(F)c3)c(=S)[n-]c2=O)c2c([O-])n(-c3cccc(F)c3)c(=S)[n-]c2=O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150445170 571500219 /nfs/dbraw/zinc/50/02/19/571500219.db2.gz PCUZCCZCYUOHJM-UHFFFAOYSA-N -3 3 719.836 5.856 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccc(Cl)cc4)ccc3Cl)ccc2N2CCOCC2)cc1 ZINC000150449527 571502027 /nfs/dbraw/zinc/50/20/27/571502027.db2.gz NIACZZKKQJCLRB-UHFFFAOYSA-N -2 3 691.615 5.693 50 0 KKAAHL O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)c2)CC1 ZINC000150451237 571502656 /nfs/dbraw/zinc/50/26/56/571502656.db2.gz ZCOIZDLXELYTGA-UHFFFAOYSA-N -2 3 811.380 7.807 50 0 KKAAHL Cc1cccc(N(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)n1 ZINC000150480684 571512129 /nfs/dbraw/zinc/51/21/29/571512129.db2.gz YVHQKIXXZPODLX-UHFFFAOYSA-N -2 3 626.716 5.479 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3ccc(Cl)cc3)c(=S)[n-]c2=O)c2c([O-])n(-c3ccc(Cl)cc3)c(=S)[n-]c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643712 571524801 /nfs/dbraw/zinc/52/48/01/571524801.db2.gz OANIXXJWOQBDGZ-LJAQVGFWSA-N -4 3 801.778 8.133 50 0 KKAAHL C=Cc1c(C)c2cc3nc(c(CC(=O)[N-]C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000150656123 571526796 /nfs/dbraw/zinc/52/67/96/571526796.db2.gz BVQMCIJOXDYOMQ-RJWMVNQGSA-N -2 3 752.873 5.549 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150656899 571526976 /nfs/dbraw/zinc/52/69/76/571526976.db2.gz WLEBREWOBQQEJZ-WEZIJMHWSA-N -3 3 760.942 7.481 50 0 KKAAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C ZINC000210987271 571575985 /nfs/dbraw/zinc/57/59/85/571575985.db2.gz OABHSHZKXLTWKD-DPCVLPDWSA-N -4 3 788.806 8.111 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(F)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000227293134 572153417 /nfs/dbraw/zinc/15/34/17/572153417.db2.gz GGPFCCSWAQSKDR-VEEOACQBSA-N -3 3 768.868 7.142 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(F)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000245245709 572217727 /nfs/dbraw/zinc/21/77/27/572217727.db2.gz GGPFCCSWAQSKDR-SMCANUKXSA-N -3 3 768.868 7.142 50 0 KKAAHL O=C([O-])c1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000253401797 572285290 /nfs/dbraw/zinc/28/52/90/572285290.db2.gz FVYJEOVOIVWVDT-NRFANRHFSA-N -3 3 513.546 5.104 50 0 KKAAHL O=C([O-])c1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000253401800 572285393 /nfs/dbraw/zinc/28/53/93/572285393.db2.gz FVYJEOVOIVWVDT-OAQYLSRUSA-N -3 3 513.546 5.104 50 0 KKAAHL O=C(C[C@H](c1ccc2ncccc2c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412657 572287981 /nfs/dbraw/zinc/28/79/81/572287981.db2.gz RQWZFRRHHJPSST-HSZRJFAPSA-N -2 3 520.585 5.954 50 0 KKAAHL Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4cccc(C)c4)ccc2-3)c1 ZINC000000627327 551504051 /nfs/dbraw/zinc/50/40/51/551504051.db2.gz XRRUMVRHMIFNAX-UHFFFAOYSA-N -2 3 504.633 5.476 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cc3ccc([N-]S(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1 ZINC000000826906 551545266 /nfs/dbraw/zinc/54/52/66/551545266.db2.gz PIRKVMIDMFUYEV-UHFFFAOYSA-N -2 3 534.703 6.113 50 0 KKAAHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)n1 ZINC000002314263 552092213 /nfs/dbraw/zinc/09/22/13/552092213.db2.gz AZZPOOFYBOTNRN-UHFFFAOYSA-N -2 3 530.716 5.757 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1 ZINC000002922349 552221291 /nfs/dbraw/zinc/22/12/91/552221291.db2.gz QUFFIIHWBFUVMM-UHFFFAOYSA-N -2 3 548.730 6.806 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000003017829 552261090 /nfs/dbraw/zinc/26/10/90/552261090.db2.gz VAOMIWQDSCLMMO-UHFFFAOYSA-N -2 3 552.674 5.753 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(F)cc1C)CCCC2 ZINC000003328360 552358232 /nfs/dbraw/zinc/35/82/32/552358232.db2.gz UDPCKXGPAHQMCB-UHFFFAOYSA-N -2 3 540.642 5.739 50 0 KKAAHL CC(C)c1c(C(=O)Nc2ccccc2[O-])c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000003932194 552422775 /nfs/dbraw/zinc/42/27/75/552422775.db2.gz CZBPKFICAYVHHM-JWQCQUIFSA-N -2 3 574.649 6.019 50 0 world KKAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000005920889 552512676 /nfs/dbraw/zinc/51/26/76/552512676.db2.gz XFUKQTYLSZYGMB-UHFFFAOYSA-N -2 3 563.452 6.234 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccc([N-]S(=O)(=O)c5ccc(C)cc5)cc4c(-c4ccccc4)n3)cc2)cc1 ZINC000006088894 552531070 /nfs/dbraw/zinc/53/10/70/552531070.db2.gz ZPYLESWQYXQBAM-UHFFFAOYSA-N -2 3 620.756 7.182 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C)sc2c1CCC2 ZINC000006146094 552547706 /nfs/dbraw/zinc/54/77/06/552547706.db2.gz JZSOIQHOQDFQOL-UHFFFAOYSA-N -2 3 508.625 5.210 50 0 KKAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCSC4CCCCC4)c(=O)c3c2)c1 ZINC000006181532 552562691 /nfs/dbraw/zinc/56/26/91/552562691.db2.gz LELVZIFILHAZCD-UHFFFAOYSA-N -2 3 527.712 5.132 50 0 KKAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCSC4CCCCC4)c([O-])c3c2)c1 ZINC000006181532 552562694 /nfs/dbraw/zinc/56/26/94/552562694.db2.gz LELVZIFILHAZCD-UHFFFAOYSA-N -2 3 527.712 5.132 50 0 KKAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5cc(C)cc(C)c5)cc4)cc3)cc2)c1 ZINC000008399692 553001837 /nfs/dbraw/zinc/00/18/37/553001837.db2.gz ZZJXUALSLBIYAU-UHFFFAOYSA-N -2 3 682.824 7.026 50 0 KKAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000009096125 553209540 /nfs/dbraw/zinc/20/95/40/553209540.db2.gz WBTMTYKVKSTZHJ-UHFFFAOYSA-N -2 3 519.399 5.836 50 0 KKAAHL COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115764 553726053 /nfs/dbraw/zinc/72/60/53/553726053.db2.gz KCQVQHLXLDYYKF-FQEVSTJZSA-N -2 3 518.562 5.610 50 0 biogenic KKAAHL COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21 ZINC000097972079 553965818 /nfs/dbraw/zinc/96/58/18/553965818.db2.gz CNDWSLNDZODQKR-SANMLTNESA-N -2 3 566.606 6.196 50 0 biogenic KKAAHL O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc(-c4ccc([N-]S(=O)(=O)c5ccc6c7c(cccc75)C(=O)N6)cc4)cc3)c3cccc1c23 ZINC000098048394 554161550 /nfs/dbraw/zinc/16/15/50/554161550.db2.gz MCIXGBNOHOQKLU-UHFFFAOYSA-N -2 3 646.706 6.393 50 0 KKAAHL COc1ccc(C(=O)[C@H](CC2=C([O-])C(=C([O-])C(=O)Nc3ccc(Cl)cc3C)C(C)(C)CC2=O)c2ccc(OC)cc2)cc1 ZINC000100742115 554463504 /nfs/dbraw/zinc/46/35/04/554463504.db2.gz UDASKYXLIKUSHD-ALTZYDRJSA-N -2 3 604.099 6.031 50 0 KKAAHL Cc1c(Cl)cccc1-n1c([O-])c2n(-c3ccc(Br)cc3)[n-]c(C(=O)c3ccccc3)c-2c1=O ZINC000100893604 554513227 /nfs/dbraw/zinc/51/32/27/554513227.db2.gz YNWQZIVVYMLXNM-UNMCSNQZSA-N -2 3 522.786 5.028 50 0 KKAAHL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1Cl ZINC000101471055 554781791 /nfs/dbraw/zinc/78/17/91/554781791.db2.gz YRHAISBZLVICQZ-UHFFFAOYSA-N -2 3 621.093 7.147 50 0 KKAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314094 554910242 /nfs/dbraw/zinc/91/02/42/554910242.db2.gz IGYOXCNRXSONDL-UHFFFAOYSA-N -2 3 548.640 5.125 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000102926497 555150813 /nfs/dbraw/zinc/15/08/13/555150813.db2.gz SNBWYVUDRQORBM-UHFFFAOYSA-N -2 3 550.584 6.048 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150392234 571474368 /nfs/dbraw/zinc/47/43/68/571474368.db2.gz UXGISVCLVIAHNS-IGYGKHONSA-N -3 3 732.888 6.864 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c(CN4CCN(c5ccccc5OC)CC4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150440789 571498204 /nfs/dbraw/zinc/49/82/04/571498204.db2.gz LVPFMOKDOHOJEM-UHFFFAOYSA-N -4 3 822.966 5.304 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3C)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150447462 571501328 /nfs/dbraw/zinc/50/13/28/571501328.db2.gz WLEBREWOBQQEJZ-VTIYRKAUSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1cc(OC)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C)c(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)c2)cc1Cl ZINC000150451248 571502826 /nfs/dbraw/zinc/50/28/26/571502826.db2.gz ULOAYCIGDFLTSQ-UHFFFAOYSA-N -2 3 685.007 6.826 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCOCC1 ZINC000150457107 571504820 /nfs/dbraw/zinc/50/48/20/571504820.db2.gz PDGPGZBKWBLWEH-VWLOTQADSA-N -3 3 726.664 5.881 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3ccc(Cl)cc3)c(=S)[n-]c2=O)c2c([O-])n(-c3ccc(Cl)cc3)c(=S)[n-]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643707 571524741 /nfs/dbraw/zinc/52/47/41/571524741.db2.gz OANIXXJWOQBDGZ-GDLZYMKVSA-N -4 3 801.778 8.133 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150643679 571524750 /nfs/dbraw/zinc/52/47/50/571524750.db2.gz XLXDYYVYXBCALJ-WJOKGBTCSA-N -4 3 760.942 7.443 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643757 571524834 /nfs/dbraw/zinc/52/48/34/571524834.db2.gz YKWBGDBFNIMAKG-MHZLTWQESA-N -4 3 792.940 6.843 50 0 KKAAHL COc1ccc(C(c2c([O-])n(-c3ccccc3Cl)c(=S)[n-]c2=O)c2c([O-])n(-c3ccccc3Cl)c(=S)[n-]c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643733 571524866 /nfs/dbraw/zinc/52/48/66/571524866.db2.gz VSLQACDPAYSJRI-MHZLTWQESA-N -4 3 801.778 8.133 50 0 KKAAHL COc1ccc(C(=O)[C@H](CC2=C([O-])C(=C([O-])C(=O)Nc3ccc(Cl)cc3C)C(C)(C)CC2=O)c2ccc(OC)cc2)cc1 ZINC000216157523 571593277 /nfs/dbraw/zinc/59/32/77/571593277.db2.gz UDASKYXLIKUSHD-UWPQIUOOSA-N -2 3 604.099 6.031 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000229819431 572160373 /nfs/dbraw/zinc/16/03/73/572160373.db2.gz JZXJUNKRPXRMJV-CQTOTRCISA-N -3 3 760.942 7.481 50 0 KKAAHL O=C1[C@H]2[C@@H](C(=O)N1c1cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c1)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(c3cccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)C(=O)[C@@H]21 ZINC000245284914 572225578 /nfs/dbraw/zinc/22/55/78/572225578.db2.gz UWODHPLZLZIJFE-SQMXJRCQSA-N -2 3 777.664 5.322 50 0 KKAAHL COc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c([O-])cc([O-])c4c(=O)cc(-c5ccccc5)oc43)c(=O)[nH]c2c1 ZINC000253623917 572301799 /nfs/dbraw/zinc/30/17/99/572301799.db2.gz SUOBLYRLFMAAMK-JOCHJYFZSA-N -2 3 566.610 5.668 50 0 KKAAHL O=C(C[C@H](c1cc2ccccc2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253623851 572301827 /nfs/dbraw/zinc/30/18/27/572301827.db2.gz QJMOVHYLVPNMPA-OAQYLSRUSA-N -2 3 536.584 5.660 50 0 KKAAHL CN(C1CC1)S(=O)(=O)c1scc([N-]c2nsnc2N[C@@H](c2cc(CCCCN3CCN(C)CC3)co2)C(C)(C)C)c1[O-] ZINC000143346489 1071266926 /nfs/dbraw/zinc/26/69/26/1071266926.db2.gz UGRITDHTNJSXII-DEOSSOPVSA-N -2 3 637.898 5.194 50 0 KKAAHL O=S(=O)([N-]c1ccc(F)cc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc1-2 ZINC000000623969 551503333 /nfs/dbraw/zinc/50/33/33/551503333.db2.gz AONHHIMTCVVIDH-UHFFFAOYSA-N -2 3 512.559 5.138 50 0 KKAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)[N-]c3ccccc3C)ccc1-2 ZINC000000625978 551503767 /nfs/dbraw/zinc/50/37/67/551503767.db2.gz TYAVKFKUMHAMLF-UHFFFAOYSA-N -2 3 518.616 5.116 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000002366736 552104065 /nfs/dbraw/zinc/10/40/65/552104065.db2.gz SRYFZTOWTGNELG-UHFFFAOYSA-N -2 3 517.032 5.683 50 0 KKAAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1 ZINC000003368473 552374388 /nfs/dbraw/zinc/37/43/88/552374388.db2.gz ISCZKPLEJYUBLL-UHFFFAOYSA-N -2 3 576.784 7.550 50 0 KKAAHL O=S(=O)([N-]c1ccc(Br)cc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc1-2 ZINC000005345096 552497891 /nfs/dbraw/zinc/49/78/91/552497891.db2.gz XDXPNZFCXPFVQF-UHFFFAOYSA-N -2 3 634.371 6.384 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)sc2c1CC[C@@H](C)C2 ZINC000006115889 552534871 /nfs/dbraw/zinc/53/48/71/552534871.db2.gz FBTIJAAXOZSZLP-QGZVFWFLSA-N -2 3 536.679 5.846 50 0 KKAAHL CCOC(=O)C(=C([O-])c1ccc(OCc2ccccc2)c(OC)c1)C(C(=O)OCC)=C([O-])c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008384476 552989633 /nfs/dbraw/zinc/98/96/33/552989633.db2.gz MGAVSMMLWYWWTB-AQOUDTPCSA-N -2 3 654.712 6.286 50 0 KKAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C3(c4ccc([N-]S(=O)(=O)c5ccc(NC(C)=O)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1 ZINC000008399403 553001327 /nfs/dbraw/zinc/00/13/27/553001327.db2.gz ZMHHHDYLXOKMOO-UHFFFAOYSA-N -2 3 742.879 7.568 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Cl)s3)cc2)cc1 ZINC000096022002 553718907 /nfs/dbraw/zinc/71/89/07/553718907.db2.gz BWWLUGKLJNXQDJ-UHFFFAOYSA-N -2 3 602.119 5.699 50 0 KKAAHL CN1CCN(C(=O)C[C@@H](c2ccc(OCCc3ccccc3)cc2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)CC1 ZINC000097971888 553963680 /nfs/dbraw/zinc/96/36/80/553963680.db2.gz JJVATRULDIVWJQ-LJAQVGFWSA-N -2 3 604.703 5.789 50 0 biogenic KKAAHL O=C(NC(=S)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])c1sc2ccccc2c1Cl ZINC000097982374 554001583 /nfs/dbraw/zinc/00/15/83/554001583.db2.gz PZLINWXFSHEIJC-UHFFFAOYSA-N -2 3 552.486 5.841 50 0 KKAAHL CCOC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)CCC2 ZINC000097983968 554013118 /nfs/dbraw/zinc/01/31/18/554013118.db2.gz VDPAZFCEXHBPNC-UHFFFAOYSA-N -2 3 563.488 6.208 50 0 KKAAHL CCOc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(Br)c1[O-] ZINC000098000056 554048187 /nfs/dbraw/zinc/04/81/87/554048187.db2.gz FCWNIQDAGWMEDG-UHFFFAOYSA-N -3 3 551.345 5.358 50 0 biogenic KKAAHL O=C1c2ccc([O-])cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4ccc([O-])cc4C3=O)cc2)cc1 ZINC000100672556 554441995 /nfs/dbraw/zinc/44/19/95/554441995.db2.gz XULHNYYUVCZBPT-UHFFFAOYSA-N -2 3 567.557 6.169 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(OCC)cc2)sc2c1CCCC2 ZINC000102423404 554925600 /nfs/dbraw/zinc/92/56/00/554925600.db2.gz JFJGLIYQZMZUKL-UHFFFAOYSA-N -2 3 552.678 5.690 50 0 KKAAHL Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3cc(S(=O)(=O)[N-]c4cccc(Cl)c4)ccc3[O-])cc12 ZINC000102933944 555161270 /nfs/dbraw/zinc/16/12/70/555161270.db2.gz FSYYPUGEEZEUTM-UHFFFAOYSA-N -2 3 557.028 5.947 50 0 KKAAHL O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000103000597 555200291 /nfs/dbraw/zinc/20/02/91/555200291.db2.gz TURQXIZIISFYNZ-UHFFFAOYSA-N -2 3 610.928 6.501 50 0 KKAAHL CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000150351087 571462135 /nfs/dbraw/zinc/46/21/35/571462135.db2.gz RHPREXVEYLGBHT-HNNXBMFYSA-N -2 3 751.093 5.519 50 0 KKAAHL COc1ccc([C@@H](c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150391762 571474011 /nfs/dbraw/zinc/47/40/11/571474011.db2.gz YIGCJHOLNCICAT-ZORMNXRFSA-N -3 3 792.940 6.881 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150391748 571474042 /nfs/dbraw/zinc/47/40/42/571474042.db2.gz JZXJUNKRPXRMJV-ZQWAWDFXSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c([C@H](C)[N@@H+]4CCCC(C)(C)C4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150391945 571474182 /nfs/dbraw/zinc/47/41/82/571474182.db2.gz LVLMETMKVIETEQ-QFIPXVFZSA-N -3 3 757.935 6.156 50 0 KKAAHL COc1cccc(-n2c([O-])c(C(c3ccc(OC)c([C@H](C)[N@H+]4CCCC(C)(C)C4)c3)c3c(=O)[n-]c(=S)n(-c4cccc(OC)c4)c3[O-])c(=O)[n-]c2=S)c1 ZINC000150391945 571474184 /nfs/dbraw/zinc/47/41/84/571474184.db2.gz LVLMETMKVIETEQ-QFIPXVFZSA-N -3 3 757.935 6.156 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(F)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150392229 571474432 /nfs/dbraw/zinc/47/44/32/571474432.db2.gz GGPFCCSWAQSKDR-IGYGKHONSA-N -3 3 768.868 7.142 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)ccc2C)c1 ZINC000150448351 571501493 /nfs/dbraw/zinc/50/14/93/571501493.db2.gz QLXUKCKTRUQMMG-UHFFFAOYSA-N -2 3 650.779 5.003 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150449371 571501946 /nfs/dbraw/zinc/50/19/46/571501946.db2.gz KRFQUBAXBXCNAE-ZQWAWDFXSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccc([C@H](c2c(=O)[n-]c(=S)n(-c3ccccc3Cl)c2[O-])c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)cc1CN1CCOCC1 ZINC000150450905 571502741 /nfs/dbraw/zinc/50/27/41/571502741.db2.gz OEVSGWBUJIYTHQ-VWLOTQADSA-N -3 3 726.664 5.095 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCN(c2ccccc2OC)CC1 ZINC000150451602 571503002 /nfs/dbraw/zinc/50/30/02/571503002.db2.gz KXBKDRLGUCGTAD-UHFFFAOYSA-N -4 3 790.968 5.903 50 0 KKAAHL COc1ccc(C(c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])c2c(=O)[n-]c(=S)n(-c3ccc(C)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150643639 571524886 /nfs/dbraw/zinc/52/48/86/571524886.db2.gz GXYVTBBTLKNGRI-HKBQPEDESA-N -4 3 760.942 7.443 50 0 KKAAHL C=Cc1c(C)c2cc3nc(c(CC(=O)[N-]C(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000150656125 571526773 /nfs/dbraw/zinc/52/67/73/571526773.db2.gz BVQMCIJOXDYOMQ-OCDQVXHZSA-N -2 3 752.873 5.549 50 0 KKAAHL COc1ccc([C@H](c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150661196 571527333 /nfs/dbraw/zinc/52/73/33/571527333.db2.gz YIGCJHOLNCICAT-CMVGPNDKSA-N -3 3 792.940 6.881 50 0 KKAAHL CC(C)(c1ccccc1)c1cc(C(C)(C)c2ccccc2)c(O)c(Cc2c([O-])c(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c1[O-] ZINC000198683771 571568071 /nfs/dbraw/zinc/56/80/71/571568071.db2.gz NJLPJUKMMNNTDZ-UHFFFAOYSA-N -2 3 704.951 11.403 50 0 KKAAHL COc1cc(OC)c([C@H](CC(=O)N2CCCCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1OC ZINC000253404293 572285842 /nfs/dbraw/zinc/28/58/42/572285842.db2.gz HTIQIWIPJCEUQS-NRFANRHFSA-N -2 3 559.615 5.432 50 0 KKAAHL O=C(C[C@@H](c1cccc2cccnc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253410587 572287383 /nfs/dbraw/zinc/28/73/83/572287383.db2.gz NLVQBUPLGCGKGG-QHCPKHFHSA-N -2 3 520.585 5.954 50 0 KKAAHL COc1ccc2occ([C@H](CC(=O)N3CCCCC3)c3c(=O)cc([O-])c4c([O-])cc(-c5ccccc5)oc3-4)c(=O)c2c1 ZINC000253412302 572287868 /nfs/dbraw/zinc/28/78/68/572287868.db2.gz QNZUFVVYFGILGU-NRFANRHFSA-N -2 3 567.594 5.521 50 0 KKAAHL COc1cc(/C=C2\CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc(Br)c1[O-] ZINC000097981396 1072838856 /nfs/dbraw/zinc/83/88/56/1072838856.db2.gz WZABQXFESSGPMO-YBFXNURJSA-N -2 3 531.406 5.966 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cc3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000000630751 551504795 /nfs/dbraw/zinc/50/47/95/551504795.db2.gz YAAAEDMYMNQHRQ-UHFFFAOYSA-N -2 3 506.649 5.496 50 0 KKAAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4cc(C)ccc4C)ccc2-3)c1 ZINC000000823401 551544688 /nfs/dbraw/zinc/54/46/88/551544688.db2.gz ONFKCSBGVQSCGJ-UHFFFAOYSA-N -2 3 532.687 6.093 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4cc([N-]S(=O)(=O)c5ccc(C)cc5)ccc4[nH]3)cc2)cc1 ZINC000000826908 551545248 /nfs/dbraw/zinc/54/52/48/551545248.db2.gz SEDLGOVEDWWLEJ-UHFFFAOYSA-N -2 3 532.647 5.448 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccc([N-]S(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1 ZINC000000826908 551545250 /nfs/dbraw/zinc/54/52/50/551545250.db2.gz SEDLGOVEDWWLEJ-UHFFFAOYSA-N -2 3 532.647 5.448 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1 ZINC000000856433 551550728 /nfs/dbraw/zinc/55/07/28/551550728.db2.gz KXBOSXYRIFCKNJ-UHFFFAOYSA-N -2 3 520.676 6.189 50 0 KKAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(CC)cc4)cc3)cc2)cc1 ZINC000001200491 551623369 /nfs/dbraw/zinc/62/33/69/551623369.db2.gz CFZJSVICEGWSCL-UHFFFAOYSA-N -2 3 520.676 6.080 50 0 KKAAHL O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccccc3F)ccc1-2 ZINC000001410822 551664457 /nfs/dbraw/zinc/66/44/57/551664457.db2.gz WCBNHUGTESMKDF-UHFFFAOYSA-N -2 3 512.559 5.138 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C)sc2c1CCCC2 ZINC000002310378 551808967 /nfs/dbraw/zinc/80/89/67/551808967.db2.gz MWZNSSPJQLLDKM-UHFFFAOYSA-N -2 3 522.652 5.600 50 0 KKAAHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)c3o2)cc1 ZINC000003197535 552303319 /nfs/dbraw/zinc/30/33/19/552303319.db2.gz HUOOMAOYXQFIDQ-UHFFFAOYSA-N -4 3 566.518 5.740 50 0 endogenous,in-man KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 ZINC000006146100 552547600 /nfs/dbraw/zinc/54/76/00/552547600.db2.gz SMXHFOMHOKCDCS-UHFFFAOYSA-N -2 3 522.652 5.600 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006146089 552547671 /nfs/dbraw/zinc/54/76/71/552547671.db2.gz NLBRVDJGTWGAJB-UHFFFAOYSA-N -2 3 551.477 6.336 50 0 KKAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCc1ccccc1Cl ZINC000008426120 553017861 /nfs/dbraw/zinc/01/78/61/553017861.db2.gz OJPJJHCRAXWVBN-UHFFFAOYSA-N -2 3 533.810 5.345 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000012555714 553393555 /nfs/dbraw/zinc/39/35/55/553393555.db2.gz NKXFTLUHVNSEKY-UHFFFAOYSA-N -2 3 510.641 5.646 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5ccc(C)cc5)cc4c3c2)cc1 ZINC000020032855 553666635 /nfs/dbraw/zinc/66/66/35/553666635.db2.gz XVAVQNPWJUMQLG-UHFFFAOYSA-N -2 3 506.605 5.804 50 0 KKAAHL CCC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cc(Br)c([O-])c(OC)c2)C1 ZINC000096399891 553753672 /nfs/dbraw/zinc/75/36/72/553753672.db2.gz PCWXCYVACAWHFX-LPPOOGIUSA-N -2 3 510.428 6.949 50 0 KKAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000097940313 553764549 /nfs/dbraw/zinc/76/45/49/553764549.db2.gz KAIXBKXXRMIFIS-UHFFFAOYSA-N -2 3 666.778 5.443 50 0 KKAAHL CCCCSCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000029749771 553852873 /nfs/dbraw/zinc/85/28/73/553852873.db2.gz OZRVEDCKCASMFC-UHFFFAOYSA-N -2 3 541.617 5.001 50 0 KKAAHL CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000029749771 553852875 /nfs/dbraw/zinc/85/28/75/553852875.db2.gz OZRVEDCKCASMFC-UHFFFAOYSA-N -2 3 541.617 5.001 50 0 KKAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2C)c1 ZINC000097982896 554006069 /nfs/dbraw/zinc/00/60/69/554006069.db2.gz WPUYSIDLMFYXTM-UHFFFAOYSA-N -2 3 584.119 6.119 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1Br ZINC000059651318 554418289 /nfs/dbraw/zinc/41/82/89/554418289.db2.gz OFXSSAVBSZDNKK-UHFFFAOYSA-N -2 3 547.452 5.213 50 0 KKAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN([C@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000102314831 554911332 /nfs/dbraw/zinc/91/13/32/554911332.db2.gz HNUGGGWEBPHXCB-GOSISDBHSA-N -2 3 545.105 5.252 50 0 KKAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN([C@@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000102314828 554911397 /nfs/dbraw/zinc/91/13/97/554911397.db2.gz HNUGGGWEBPHXCB-SFHVURJKSA-N -2 3 545.105 5.252 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Cl)s3)c2)cc1 ZINC000102925492 555149697 /nfs/dbraw/zinc/14/96/97/555149697.db2.gz FHXXTORUOAGEJH-UHFFFAOYSA-N -2 3 602.119 5.699 50 0 KKAAHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cccc(S(=O)(=O)[N-]c4cccc(Cl)c4)c3)cc2)cc1 ZINC000103001048 555200952 /nfs/dbraw/zinc/20/09/52/555200952.db2.gz AEJCBDQJPDKKMS-UHFFFAOYSA-N -2 3 584.075 5.397 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150391742 571474048 /nfs/dbraw/zinc/47/40/48/571474048.db2.gz JZXJUNKRPXRMJV-VTIYRKAUSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3c(C)n(C)n(-c4ccccc4)c3=O)c2)ccc1C ZINC000150413990 571484997 /nfs/dbraw/zinc/48/49/97/571484997.db2.gz IWASCSAFQAXHFU-UHFFFAOYSA-N -2 3 696.207 5.309 50 0 KKAAHL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4c(C)n(C)n(-c5ccccc5)c4=O)c3)ccc2C)cc1 ZINC000150421943 571487874 /nfs/dbraw/zinc/48/78/74/571487874.db2.gz YIZMCCZBWJQBMT-UHFFFAOYSA-N -2 3 696.207 5.309 50 0 KKAAHL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150451625 571502932 /nfs/dbraw/zinc/50/29/32/571502932.db2.gz KEBIBSSDDGZMSF-BVRKHOPBSA-N -3 3 801.778 8.171 50 0 KKAAHL COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2c(C)cc(C)c(S(=O)(=O)[N-]c3cccc(S(=O)(=O)[N-]c4ccccc4OC)c3)c2C)c1 ZINC000150472651 571509918 /nfs/dbraw/zinc/50/99/18/571509918.db2.gz ABOBZHRGTZLVOM-UHFFFAOYSA-N -4 3 800.959 5.832 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[n-]c(=S)n(-c3cccc(C)c3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150661197 571527362 /nfs/dbraw/zinc/52/73/62/571527362.db2.gz JZXJUNKRPXRMJV-WEZIJMHWSA-N -3 3 760.942 7.481 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccc(Cl)cc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000245326445 572232448 /nfs/dbraw/zinc/23/24/48/572232448.db2.gz KEBIBSSDDGZMSF-SMCANUKXSA-N -3 3 801.778 8.171 50 0 KKAAHL O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253403668 572285733 /nfs/dbraw/zinc/28/57/33/572285733.db2.gz HHRDZJBMHZDDFF-FQEVSTJZSA-N -2 3 513.546 5.134 50 0 KKAAHL O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253405448 572286316 /nfs/dbraw/zinc/28/63/16/572286316.db2.gz IHAXXEBRVKASDS-QHCPKHFHSA-N -2 3 523.585 5.833 50 0 KKAAHL O=C([O-])c1ccccc1-c1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)o1 ZINC000253407464 572286556 /nfs/dbraw/zinc/28/65/56/572286556.db2.gz JXBHEWYBCZYDAL-QHCPKHFHSA-N -3 3 579.605 6.364 50 0 KKAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(C)cc4C)ccc2-3)c(C)c1 ZINC000000637608 551506394 /nfs/dbraw/zinc/50/63/94/551506394.db2.gz BNBQUKDQWJLXPD-UHFFFAOYSA-N -2 3 532.687 6.093 50 0 KKAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1Br ZINC000000659773 551515339 /nfs/dbraw/zinc/51/53/39/551515339.db2.gz NKQJGIVBUCMOGL-UHFFFAOYSA-N -2 3 599.834 5.732 50 0 KKAAHL CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)[N-]c4ccc(C(C)=O)cc4)ccc2-3)cc1 ZINC000000843841 551547717 /nfs/dbraw/zinc/54/77/17/551547717.db2.gz VYNQIZKZMQXNHG-UHFFFAOYSA-N -2 3 560.653 5.265 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2 ZINC000003328230 552357867 /nfs/dbraw/zinc/35/78/67/552357867.db2.gz KFCMLCOSTFRMHI-UHFFFAOYSA-N -2 3 549.099 6.006 50 0 KKAAHL CCOC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000003328228 552357907 /nfs/dbraw/zinc/35/79/07/552357907.db2.gz QAMNKPHAHYOTHP-UHFFFAOYSA-N -2 3 514.604 5.477 50 0 KKAAHL CCCCOc1ccc([C@H](C)NC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(CC)cc4)cc3c2=O)cc1 ZINC000004647464 552470782 /nfs/dbraw/zinc/47/07/82/552470782.db2.gz IPRDIFJCEGSEOP-FQEVSTJZSA-N -2 3 547.677 5.561 50 0 KKAAHL CCCCOc1ccc([C@H](C)NC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(CC)cc4)cc3c2[O-])cc1 ZINC000004647464 552470784 /nfs/dbraw/zinc/47/07/84/552470784.db2.gz IPRDIFJCEGSEOP-FQEVSTJZSA-N -2 3 547.677 5.561 50 0 KKAAHL O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)ccc1-2 ZINC000005344964 552497738 /nfs/dbraw/zinc/49/77/38/552497738.db2.gz OCBQWWMYTQWDPJ-UHFFFAOYSA-N -2 3 612.573 6.897 50 0 KKAAHL O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000006146982 552548796 /nfs/dbraw/zinc/54/87/96/552548796.db2.gz UWGIYQMSMFLOII-UHFFFAOYSA-N -2 3 560.028 5.333 50 0 KKAAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc2c(N=Cc3c(C)[n-]n(-c4ccc(C)c(C)c4)c3=O)cccc12 ZINC000008384784 552989816 /nfs/dbraw/zinc/98/98/16/552989816.db2.gz RNDSIJCWXQVCQW-CDSIFPFTSA-N -2 3 582.708 7.510 50 0 KKAAHL O=S(=O)([N-]c1cc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 ZINC000008626482 553103874 /nfs/dbraw/zinc/10/38/74/553103874.db2.gz ATWSLINTGLEIIK-UHFFFAOYSA-N -2 3 594.247 6.921 50 0 KKAAHL CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2[N-]c2sc3c(c2C(=O)OC)CCCC3)cc1 ZINC000097951586 553809891 /nfs/dbraw/zinc/80/98/91/553809891.db2.gz DQXCLVFVKJTYSH-UHFFFAOYSA-N -2 3 538.651 5.300 50 0 KKAAHL COc1cccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5cccc(OC)c5)cc4c3c2)c1 ZINC000029747523 553848041 /nfs/dbraw/zinc/84/80/41/553848041.db2.gz UOCLNGLZXNQZBR-UHFFFAOYSA-N -2 3 538.603 5.205 50 0 KKAAHL COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971852 553963200 /nfs/dbraw/zinc/96/32/00/553963200.db2.gz JGNDYJJIQPEBFD-SANMLTNESA-N -2 3 578.617 6.123 50 0 biogenic KKAAHL Cc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2C)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000097982923 554006613 /nfs/dbraw/zinc/00/66/13/554006613.db2.gz RNSPHDUPVKLREC-UHFFFAOYSA-N -2 3 588.082 5.950 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000100971627 554543836 /nfs/dbraw/zinc/54/38/36/554543836.db2.gz XHKZGNFWQBYGEM-UHFFFAOYSA-N -2 3 574.055 5.641 50 0 KKAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000102314353 554910587 /nfs/dbraw/zinc/91/05/87/554910587.db2.gz HWEJLZRVGAKFHP-UHFFFAOYSA-N -2 3 544.677 5.294 50 0 KKAAHL COc1ccc([C@H](c2c(=O)[n-]c(=S)n(-c3ccccc3OC)c2[O-])c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000150391757 571474109 /nfs/dbraw/zinc/47/41/09/571474109.db2.gz YIGCJHOLNCICAT-SYBRLPANSA-N -3 3 792.940 6.881 50 0 KKAAHL CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CC[C@@H](c1ccccc1)C2 ZINC000150422031 571488116 /nfs/dbraw/zinc/48/81/16/571488116.db2.gz HBPGBQPNEXGNOU-JOCHJYFZSA-N -2 3 641.775 6.643 50 0 KKAAHL CC(C)N(CCSC1=NC(=O)C(C(c2ccccc2)c2ccccc2)C([O-])=N1)CCSC1=NC(=O)C(C(c2ccccc2)c2ccccc2)C([O-])=N1 ZINC000150440651 571498034 /nfs/dbraw/zinc/49/80/34/571498034.db2.gz GOTRJGYXYVNNAL-UHFFFAOYSA-N -2 3 731.944 7.220 50 0 KKAAHL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[n-]c(=S)n(-c3ccccc3)c2[O-])cc1CN1CCCC[C@H]1c1cccnc1 ZINC000150661165 571527346 /nfs/dbraw/zinc/52/73/46/571527346.db2.gz UXGISVCLVIAHNS-SMCANUKXSA-N -3 3 732.888 6.864 50 0 KKAAHL COc1cc(OC)c([C@@H](CC(=O)N2CCCCC2)c2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1OC ZINC000253404298 572285943 /nfs/dbraw/zinc/28/59/43/572285943.db2.gz HTIQIWIPJCEUQS-OAQYLSRUSA-N -2 3 559.615 5.432 50 0 KKAAHL O=C(C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253404684 572286103 /nfs/dbraw/zinc/28/61/03/572286103.db2.gz HXQWJRUCDYGXJS-GOSISDBHSA-N -2 3 523.507 5.823 50 0 KKAAHL O=C(C[C@@H](c1ccc2ncccc2c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412658 572288104 /nfs/dbraw/zinc/28/81/04/572288104.db2.gz RQWZFRRHHJPSST-QHCPKHFHSA-N -2 3 520.585 5.954 50 0 KKAAHL O=C(C[C@H](c1ccnc2ccccc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253414503 572288807 /nfs/dbraw/zinc/28/88/07/572288807.db2.gz XRLFRFLFTKNHGE-HSZRJFAPSA-N -2 3 520.585 5.954 50 0 KKAAHL COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OCCc1ccc2c(c1)CCO2 ZINC000253414817 572289060 /nfs/dbraw/zinc/28/90/60/572289060.db2.gz YSCZDKNKHOLVKJ-GDLZYMKVSA-N -2 3 661.751 6.971 50 0 KKAAHL