smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cccs1)N1CCCc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000005136553 132302787 /nfs/dbraw/zinc/30/27/87/132302787.db2.gz GPOFCKJNCSLWHM-UHFFFAOYSA-N 0 2 404.538 4.203 50 0 HIAALN Cc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1F ZINC000032059921 525095520 /nfs/dbraw/zinc/09/55/20/525095520.db2.gz WCQBIAQDZXBADN-UHFFFAOYSA-N 0 2 404.488 4.178 50 0 HIAALN COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000016291049 557702845 /nfs/dbraw/zinc/70/28/45/557702845.db2.gz KXPNDIRUTROICT-UHFFFAOYSA-N 0 2 420.494 4.491 50 0 HIAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)c1 ZINC000010274183 557857837 /nfs/dbraw/zinc/85/78/37/557857837.db2.gz KBCXDJXIMZOBAS-UHFFFAOYSA-N 0 2 423.494 4.128 50 0 HIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000012414864 558402219 /nfs/dbraw/zinc/40/22/19/558402219.db2.gz ZNJAZIRMXRYNTJ-UHFFFAOYSA-N 0 2 405.472 4.450 50 0 HIAALN CCCC[N@H+](C)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(C(=O)[O-])c1 ZINC000033007457 558828324 /nfs/dbraw/zinc/82/83/24/558828324.db2.gz LSUKJOPOMPXKNH-UHFFFAOYSA-N 0 2 404.532 4.347 50 0 HIAALN CCCC[N@@H+](C)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(C(=O)[O-])c1 ZINC000033007457 558828325 /nfs/dbraw/zinc/82/83/25/558828325.db2.gz LSUKJOPOMPXKNH-UHFFFAOYSA-N 0 2 404.532 4.347 50 0 HIAALN CCCc1nnc(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)o1 ZINC000097117209 558996103 /nfs/dbraw/zinc/99/61/03/558996103.db2.gz QPOKRKANFXDOKS-UHFFFAOYSA-N 0 2 422.304 4.252 50 0 HIAALN O=S(=O)(Nc1cccc(Br)c1)c1ccc(Br)cc1F ZINC000096170881 559100949 /nfs/dbraw/zinc/10/09/49/559100949.db2.gz SWWQVDNSEJFEPC-UHFFFAOYSA-N 0 2 409.074 4.152 50 0 HIAALN COc1ccc(NC(=O)CCCC(=O)C=C(O)c2ccc(Cl)cc2)c(OC)c1 ZINC000104274016 559159595 /nfs/dbraw/zinc/15/95/95/559159595.db2.gz IZDPWBCBVUABIM-UHFFFAOYSA-N 0 2 403.862 4.308 50 0 HIAALN O=C1C2=C(c3ccccc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000100735066 559260776 /nfs/dbraw/zinc/26/07/76/559260776.db2.gz AMUMQYGPZWXRAT-FPOVZHCZSA-N 0 2 401.853 4.123 50 0 HIAALN CCc1ccccc1NCc1nn2c(nc(C)c(Cc3ccc(Cl)cc3)c2=O)[nH]1 ZINC000101803139 560802295 /nfs/dbraw/zinc/80/22/95/560802295.db2.gz YXFJZCUFXZOSFQ-UHFFFAOYSA-N 0 2 407.905 4.145 50 0 HIAALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)C[C@H](c4ccccc4)C2)[C@H]3c2ccccc2)[nH]1 ZINC000102591386 560817496 /nfs/dbraw/zinc/81/74/96/560817496.db2.gz NXHQGWLNWGKKNE-YLJYHZDGSA-N 0 2 423.476 4.334 50 0 HIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccnc2)cc1 ZINC000020855062 568645489 /nfs/dbraw/zinc/64/54/89/568645489.db2.gz DYRGUWZGTACILK-QHCPKHFHSA-N 0 2 424.460 4.398 50 0 HIAALN CCOc1cc(/C=C2/C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1O ZINC000096196510 568704090 /nfs/dbraw/zinc/70/40/90/568704090.db2.gz SKECOGFWJPIZPG-WJDWOHSUSA-N 0 2 404.466 4.413 50 0 HIAALN CCOc1cc(/C=C2/C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1O ZINC000096196510 568704096 /nfs/dbraw/zinc/70/40/96/568704096.db2.gz SKECOGFWJPIZPG-WJDWOHSUSA-N 0 2 404.466 4.413 50 0 HIAALN Cc1ccc(-c2cc3ncc(C(=O)c4cc(Br)ccc4O)cn3n2)cc1 ZINC000021729284 568751910 /nfs/dbraw/zinc/75/19/10/568751910.db2.gz OOMNOKKCDRVFNC-UHFFFAOYSA-N 0 2 408.255 4.404 50 0 HIAALN COCCOCc1c(O)ccc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc21 ZINC000057312214 568826622 /nfs/dbraw/zinc/82/66/22/568826622.db2.gz RYBKOWOGAOKBIA-UHFFFAOYSA-N 0 2 412.335 4.487 50 0 HIAALN Cc1cc(Cl)ccc1OCC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1 ZINC000003324477 568854600 /nfs/dbraw/zinc/85/46/00/568854600.db2.gz XSPPHUABMMXWPJ-UHFFFAOYSA-N 0 2 405.237 4.154 50 0 HIAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccc(Cl)cc1 ZINC000015731506 568982049 /nfs/dbraw/zinc/98/20/49/568982049.db2.gz GQEBKKNJMQKAPO-UHFFFAOYSA-N 0 2 416.886 4.007 50 0 HIAALN O=S(=O)([O-])CCC[NH+]1C=CC(=C/C=C2\C=Nc3ccc(Br)cc32)C=C1 ZINC000334157408 569017545 /nfs/dbraw/zinc/01/75/45/569017545.db2.gz SUBSCIOGDVHJLO-CRKCGEKBSA-N 0 2 421.316 4.096 50 0 HIAALN CCc1cccc(C)c1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cs1 ZINC000035405480 569035890 /nfs/dbraw/zinc/03/58/90/569035890.db2.gz SLONMDNVZOAHPQ-UHFFFAOYSA-N 0 2 406.573 4.436 50 0 HIAALN C[C@@H]1CCc2c(sc3ncnc(SCc4nc(=O)c5sccc5[nH]4)c23)C1 ZINC000006653228 569082515 /nfs/dbraw/zinc/08/25/15/569082515.db2.gz XFNNTOHNPMNDJA-SECBINFHSA-N 0 2 400.554 4.406 50 0 HIAALN Cc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)cc1 ZINC000006653413 569082630 /nfs/dbraw/zinc/08/26/30/569082630.db2.gz LLRNPKSLMJAOHK-UHFFFAOYSA-N 0 2 415.518 4.346 50 0 HIAALN COc1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2onc(C)c2C)c(OC)c1 ZINC000064845672 569108117 /nfs/dbraw/zinc/10/81/17/569108117.db2.gz LXMAQOJDPCFXIG-UHFFFAOYSA-N 0 2 422.528 4.455 50 0 HIAALN COc1cc(NS(=O)(=O)c2c(C)sc(C)c2-c2onc(C)c2C)cc(OC)c1 ZINC000064845719 569108240 /nfs/dbraw/zinc/10/82/40/569108240.db2.gz ZACFMZNBKPFDGY-UHFFFAOYSA-N 0 2 422.528 4.455 50 0 HIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(C)c1C ZINC000065009039 569153320 /nfs/dbraw/zinc/15/33/20/569153320.db2.gz YHJNZRHRODCTAH-UHFFFAOYSA-N 0 2 411.936 4.228 50 0 HIAALN CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000006888319 569171564 /nfs/dbraw/zinc/17/15/64/569171564.db2.gz YVKLBUNWQJJRIF-UHFFFAOYSA-N 0 2 401.315 4.276 50 0 HIAALN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl ZINC000007051233 569213464 /nfs/dbraw/zinc/21/34/64/569213464.db2.gz FNEULBFNCHWHAJ-UHFFFAOYSA-N 0 2 417.314 4.378 50 0 HIAALN CC(=O)Nc1cccnc1NS(=O)(=O)c1ccc2c(Cl)ccc(Cl)c2c1 ZINC000170594581 569241353 /nfs/dbraw/zinc/24/13/53/569241353.db2.gz AOHZRFBFBVZJGP-UHFFFAOYSA-N 0 2 410.282 4.301 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)s1 ZINC000017121712 569274941 /nfs/dbraw/zinc/27/49/41/569274941.db2.gz MLDBUZGTFZHVNW-UHFFFAOYSA-N 0 2 412.536 4.450 50 0 HIAALN O=C(NC1CCCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000002973414 569322657 /nfs/dbraw/zinc/32/26/57/569322657.db2.gz DCTDGTDGFGQSES-UHFFFAOYSA-N 0 2 413.930 4.433 50 0 HIAALN O=c1cc(O)[nH]c2c1sc1nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 ZINC000018045728 569383170 /nfs/dbraw/zinc/38/31/70/569383170.db2.gz OQWILSGBGYEYES-UHFFFAOYSA-N 0 2 420.368 4.300 50 0 HIAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1ccccc1 ZINC000002402315 569395653 /nfs/dbraw/zinc/39/56/53/569395653.db2.gz MCXZJYPAPTUYDB-UHFFFAOYSA-N 0 2 408.458 4.182 50 0 HIAALN CC[C@@H](C)NC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000013349506 569411037 /nfs/dbraw/zinc/41/10/37/569411037.db2.gz COBBCGOXIZWGPB-CYBMUJFWSA-N 0 2 418.544 4.326 50 0 HIAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OCC)cc1 ZINC000009002292 571209853 /nfs/dbraw/zinc/20/98/53/571209853.db2.gz OXECUYXJQJYKKN-UHFFFAOYSA-N 0 2 405.497 4.278 50 0 HIAALN CCOc1ccc(NS(=O)(=O)c2c(C(=O)OC)sc3cccc(F)c32)cc1 ZINC000009002302 571209860 /nfs/dbraw/zinc/20/98/60/571209860.db2.gz MFQUENRXDBUNQJ-UHFFFAOYSA-N 0 2 409.460 4.027 50 0 HIAALN COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)cc2)NC(=O)C(F)(F)F)cc1 ZINC000002468793 845006650 /nfs/dbraw/zinc/00/66/50/845006650.db2.gz AXEOIERBDRYNDA-OAHLLOKOSA-N 0 2 400.784 4.097 50 0 HIAALN C[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000005030090 132298978 /nfs/dbraw/zinc/29/89/78/132298978.db2.gz VFCQVHRRHUJLQE-CQSZACIVSA-N 0 2 416.934 4.320 50 0 HIAALN CC(C)[C@@H](NC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1)c1ccc(Cl)cc1 ZINC000032795306 519797342 /nfs/dbraw/zinc/79/73/42/519797342.db2.gz GXZNRURJNLDHMZ-MRXNPFEDSA-N 0 2 404.923 4.177 50 0 HIAALN Cc1cc(C)nc(Nc2nc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cs2)n1 ZINC000056907644 524595469 /nfs/dbraw/zinc/59/54/69/524595469.db2.gz UUZTVCJMFZDBQO-UHFFFAOYSA-N 0 2 423.420 4.122 50 0 HIAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2=O)cc1 ZINC000032778598 525854806 /nfs/dbraw/zinc/85/48/06/525854806.db2.gz XMANJPJNHDOAGM-UHFFFAOYSA-N 0 2 400.891 4.245 50 0 HIAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccncc4)cs3)cc2)no1 ZINC000000755406 557076945 /nfs/dbraw/zinc/07/69/45/557076945.db2.gz KUVBRTVRHHMKIE-UHFFFAOYSA-N 0 2 413.484 4.046 50 0 HIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)no1 ZINC000000949254 557123784 /nfs/dbraw/zinc/12/37/84/557123784.db2.gz OCWVRPNPVMJSDY-IZZDOVSWSA-N 0 2 417.874 4.089 50 0 HIAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)N(C)Cc3ccccc3)c(=O)[nH]2)c1 ZINC000034765090 557461908 /nfs/dbraw/zinc/46/19/08/557461908.db2.gz WQXVGQPYGBWARP-QGZVFWFLSA-N 0 2 420.513 4.013 50 0 HIAALN CC(C)COc1cccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)c1 ZINC000034765552 557462103 /nfs/dbraw/zinc/46/21/03/557462103.db2.gz QMXLPSKREMGCLP-QGZVFWFLSA-N 0 2 420.513 4.089 50 0 HIAALN CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1 ZINC000003991746 557504235 /nfs/dbraw/zinc/50/42/35/557504235.db2.gz KPAXKGPTBFIOJF-KRWDZBQOSA-N 0 2 401.513 4.076 50 0 HIAALN CCOC(=O)C1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000020440489 558363468 /nfs/dbraw/zinc/36/34/68/558363468.db2.gz QDPUASXKIFAZJE-QGZVFWFLSA-N 0 2 416.271 4.221 50 0 HIAALN CCCn1nc(NS(=O)(=O)c2ccc(OC)cc2)c2cc3cccc(C)c3nc21 ZINC000017016683 558811871 /nfs/dbraw/zinc/81/18/71/558811871.db2.gz LETNDBIHZULYJW-UHFFFAOYSA-N 0 2 410.499 4.112 50 0 HIAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc([N@@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])c1 ZINC000033007237 558827819 /nfs/dbraw/zinc/82/78/19/558827819.db2.gz OMOQXCASPCRFLT-HNNXBMFYSA-N 0 2 402.516 4.039 50 0 HIAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])c1 ZINC000033007237 558827821 /nfs/dbraw/zinc/82/78/21/558827821.db2.gz OMOQXCASPCRFLT-HNNXBMFYSA-N 0 2 402.516 4.039 50 0 HIAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc([NH+]3CCC(C)CC3)cc2C(=O)[O-])cc1C ZINC000033007406 558827849 /nfs/dbraw/zinc/82/78/49/558827849.db2.gz DHQWOKMKVOPPRJ-UHFFFAOYSA-N 0 2 416.543 4.347 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2ccc([N@@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])c(C)c1 ZINC000033007267 558827861 /nfs/dbraw/zinc/82/78/61/558827861.db2.gz HOAPXOHMOPKESA-HNNXBMFYSA-N 0 2 402.516 4.039 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])c(C)c1 ZINC000033007267 558827863 /nfs/dbraw/zinc/82/78/63/558827863.db2.gz HOAPXOHMOPKESA-HNNXBMFYSA-N 0 2 402.516 4.039 50 0 HIAALN CCC(CC)C(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3F)s2)CC1 ZINC000033272956 559034436 /nfs/dbraw/zinc/03/44/36/559034436.db2.gz OALOGOIMMYPLQK-UHFFFAOYSA-N 0 2 404.511 4.072 50 0 HIAALN Cc1ccc2[nH]cc(CCNc3nnc(Cc4ccc(C(C)C)cc4)c(=O)[nH]3)c2c1 ZINC000004818459 559115960 /nfs/dbraw/zinc/11/59/60/559115960.db2.gz PZFIZIHKMYNQJC-UHFFFAOYSA-N 0 2 401.514 4.323 50 0 HIAALN CCCCOCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000005017274 559228605 /nfs/dbraw/zinc/22/86/05/559228605.db2.gz CMCGHRIWASANSU-UHFFFAOYSA-N 0 2 414.531 4.049 50 0 HIAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(=O)OCCC)c1=O ZINC000100675018 559253915 /nfs/dbraw/zinc/25/39/15/559253915.db2.gz NOHXVMVTEHJLBM-UHFFFAOYSA-N 0 2 422.481 4.326 50 0 HIAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1ccc(F)cc1 ZINC000101505306 560796601 /nfs/dbraw/zinc/79/66/01/560796601.db2.gz UZUCTXYIQZEOMG-UHFFFAOYSA-N 0 2 408.458 4.330 50 0 HIAALN CCCCNC(=O)c1sc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)nc1C ZINC000101832548 560803028 /nfs/dbraw/zinc/80/30/28/560803028.db2.gz VRQNTFUENWKZFV-UHFFFAOYSA-N 0 2 418.950 4.425 50 0 HIAALN CCCCNC(=O)c1sc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)nc1C ZINC000101832548 560803030 /nfs/dbraw/zinc/80/30/30/560803030.db2.gz VRQNTFUENWKZFV-UHFFFAOYSA-N 0 2 418.950 4.425 50 0 HIAALN Cc1nn(-c2ccc(Br)cc2)c2c1[C@H](C(=O)c1cccs1)CC(=O)N2 ZINC000046057025 568426037 /nfs/dbraw/zinc/42/60/37/568426037.db2.gz WKRUHLMYGAFZQA-CYBMUJFWSA-N 0 2 416.300 4.313 50 0 HIAALN O=S(=O)(Nc1cc(C(F)(F)F)ccn1)c1cccc(Br)c1Cl ZINC000225400210 568634306 /nfs/dbraw/zinc/63/43/06/568634306.db2.gz XOPNEPKWOMLWFI-UHFFFAOYSA-N 0 2 415.618 4.317 50 0 HIAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1cc(Cl)ccc1C ZINC000020981935 568654401 /nfs/dbraw/zinc/65/44/01/568654401.db2.gz IGRIUQSRRUWXLX-UHFFFAOYSA-N 0 2 416.886 4.007 50 0 HIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cnc(C)o2)ccc1OC ZINC000021033266 568659583 /nfs/dbraw/zinc/65/95/83/568659583.db2.gz HYCGEGJUNYYAHW-UHFFFAOYSA-N 0 2 408.863 4.121 50 0 HIAALN O=S(=O)(Nc1nc2ccc(F)cn2n1)c1ccc(Oc2ccccc2)c(Cl)c1 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CC1CCC(NC(=O)C2(c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)CC1 ZINC000033115467 558761758 /nfs/dbraw/zinc/76/17/58/558761758.db2.gz SPHNREDLAIEEJK-UHFFFAOYSA-N 0 2 418.584 4.275 50 0 HIAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1ccc(F)cc1 ZINC000017206174 558825641 /nfs/dbraw/zinc/82/56/41/558825641.db2.gz QIUMCYXPYQUSBH-UHFFFAOYSA-N 0 2 412.421 4.452 50 0 HIAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc([N@@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])c1 ZINC000033007235 558827842 /nfs/dbraw/zinc/82/78/42/558827842.db2.gz OMOQXCASPCRFLT-OAHLLOKOSA-N 0 2 402.516 4.039 50 0 HIAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])c1 ZINC000033007235 558827844 /nfs/dbraw/zinc/82/78/44/558827844.db2.gz OMOQXCASPCRFLT-OAHLLOKOSA-N 0 2 402.516 4.039 50 0 HIAALN CCC(=O)Nc1nc2c(cc(NS(=O)(=O)c3ccc(Cl)s3)cc2C)s1 ZINC000033007712 558828556 /nfs/dbraw/zinc/82/85/56/558828556.db2.gz OIXHKZVWZYXNRK-UHFFFAOYSA-N 0 2 415.949 4.469 50 0 HIAALN CCOC(=O)NC(=O)c1c(C)c(C)sc1NC(=O)c1ccc2c(c1)CCCC2 ZINC000005145150 559252491 /nfs/dbraw/zinc/25/24/91/559252491.db2.gz RVCHPDXCAMQZMT-UHFFFAOYSA-N 0 2 400.500 4.382 50 0 HIAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(O)[nH]c1=S ZINC000101767053 560799891 /nfs/dbraw/zinc/79/98/91/560799891.db2.gz BUQQTQJLYNAOFN-INIZCTEOSA-N 0 2 411.508 4.212 50 0 HIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)cc3)C2)c(=O)[nH]c1=S ZINC000101767053 560799892 /nfs/dbraw/zinc/79/98/92/560799892.db2.gz BUQQTQJLYNAOFN-INIZCTEOSA-N 0 2 411.508 4.212 50 0 HIAALN COCCCn1c(=O)c2ccc(C(=O)Nc3ccc(SC)cc3)cc2[nH]c1=S ZINC000012039833 560887684 /nfs/dbraw/zinc/88/76/84/560887684.db2.gz SJRDENNDLPJQLU-UHFFFAOYSA-N 0 2 415.540 4.070 50 0 HIAALN Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)n1 ZINC000049029482 568445610 /nfs/dbraw/zinc/44/56/10/568445610.db2.gz ZSULUCOQXCFEOK-UHFFFAOYSA-N 0 2 423.420 4.373 50 0 HIAALN O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccccc1)c1ccccc1 ZINC000000754366 568471954 /nfs/dbraw/zinc/47/19/54/568471954.db2.gz IXEDKZAOZAIGQQ-UHFFFAOYSA-N 0 2 404.495 4.085 50 0 HIAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000020215849 568594630 /nfs/dbraw/zinc/59/46/30/568594630.db2.gz VDKWONQTOSNXIY-UHFFFAOYSA-N 0 2 419.890 4.306 50 0 HIAALN COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c2[nH]s[nH+]c-2ccc1=O ZINC000096224113 568706499 /nfs/dbraw/zinc/70/64/99/568706499.db2.gz AMCHHTSZFRLOPP-ZDUSSCGKSA-N 0 2 424.434 4.050 50 0 HIAALN CC[C@H](C)NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003043707 568848193 /nfs/dbraw/zinc/84/81/93/568848193.db2.gz DTMRPQDNKVPAON-LBPRGKRZSA-N 0 2 401.919 4.289 50 0 HIAALN COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)ccc1O ZINC000263586510 568878927 /nfs/dbraw/zinc/87/89/27/568878927.db2.gz VDCSDYODFNAVQD-INIZCTEOSA-N 0 2 424.836 4.432 50 0 HIAALN CC(=O)c1cc2c(cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCO2 ZINC000003356535 568886952 /nfs/dbraw/zinc/88/69/52/568886952.db2.gz LUPAKGIKBFEANJ-UHFFFAOYSA-N 0 2 421.780 4.091 50 0 HIAALN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000003368635 568889503 /nfs/dbraw/zinc/88/95/03/568889503.db2.gz LWESRZKBTNGDNN-UHFFFAOYSA-N 0 2 422.812 4.127 50 0 HIAALN CCCCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)cc1 ZINC000006502317 569061657 /nfs/dbraw/zinc/06/16/57/569061657.db2.gz QBDQJQBKJGSOBH-UHFFFAOYSA-N 0 2 404.923 4.123 50 0 HIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000064947301 569129173 /nfs/dbraw/zinc/12/91/73/569129173.db2.gz OCJMXDDCBFMBFL-UHFFFAOYSA-N 0 2 409.870 4.091 50 0 HIAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000036358915 569150406 /nfs/dbraw/zinc/15/04/06/569150406.db2.gz ACYFEWSNCNEXNR-UHFFFAOYSA-N 0 2 413.396 4.448 50 0 HIAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)s2)cc1OC ZINC000065003993 569152333 /nfs/dbraw/zinc/15/23/33/569152333.db2.gz GPMVNSVMIIVVCF-UHFFFAOYSA-N 0 2 406.485 4.099 50 0 HIAALN CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)c1 ZINC000065009762 569153412 /nfs/dbraw/zinc/15/34/12/569153412.db2.gz ZHEZJIKQZCFSLB-UHFFFAOYSA-N 0 2 403.485 4.069 50 0 HIAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(Cl)cc1Cl ZINC000036623601 569212724 /nfs/dbraw/zinc/21/27/24/569212724.db2.gz IFOUOVWGPDUSPC-WMLDXEAASA-N 0 2 414.310 4.369 50 0 HIAALN COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)c(OC)c1 ZINC000253414697 569367007 /nfs/dbraw/zinc/36/70/07/569367007.db2.gz YGRZSTSNKLKYNI-GOSISDBHSA-N 0 2 404.418 4.081 50 0 HIAALN CC[C@H](C)NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349438 569411001 /nfs/dbraw/zinc/41/10/01/569411001.db2.gz QORFXOSSSHDJGT-LBPRGKRZSA-N 0 2 404.517 4.017 50 0 HIAALN CC[C@H](C)NC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000013349510 569411034 /nfs/dbraw/zinc/41/10/34/569411034.db2.gz COBBCGOXIZWGPB-ZDUSSCGKSA-N 0 2 418.544 4.326 50 0 HIAALN Cc1ccc2c(c1)NC(=O)c1cc(NS(=O)(=O)c3cc(F)ccc3F)ccc1O2 ZINC000008961270 571189710 /nfs/dbraw/zinc/18/97/10/571189710.db2.gz KNXVOXPNQNNANP-UHFFFAOYSA-N 0 2 416.405 4.432 50 0 HIAALN CC(C)CCN1c2ccc(NS(=O)(=O)c3cccs3)cc2OCC(C)(C)C1=O ZINC000009169261 571233439 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O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(F)c(F)c1 ZINC000031940345 527237191 /nfs/dbraw/zinc/23/71/91/527237191.db2.gz DOKJNNLIIQZLRK-UHFFFAOYSA-N 0 2 408.451 4.008 50 0 HIAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(Cl)cc1 ZINC000031940307 527237504 /nfs/dbraw/zinc/23/75/04/527237504.db2.gz JGZXRDXPQWPZEG-UHFFFAOYSA-N 0 2 406.916 4.384 50 0 HIAALN CC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000655965 557040778 /nfs/dbraw/zinc/04/07/78/557040778.db2.gz FUMZDAYYJABOCB-UHFFFAOYSA-N 0 2 401.513 4.320 50 0 HIAALN COc1ccc(Oc2ccc(NS(=O)(=O)c3cccc4cccnc43)cn2)cc1 ZINC000001046872 557156611 /nfs/dbraw/zinc/15/66/11/557156611.db2.gz HGRSSTWRVYWWBK-UHFFFAOYSA-N 0 2 407.451 4.232 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2)cc1 ZINC000003075036 557444982 /nfs/dbraw/zinc/44/49/82/557444982.db2.gz CEXCWTRXLPEQAZ-UHFFFAOYSA-N 0 2 404.495 4.351 50 0 HIAALN CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccccc1F)C(F)(F)F ZINC000003103396 557446749 /nfs/dbraw/zinc/44/67/49/557446749.db2.gz 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558466104 /nfs/dbraw/zinc/46/61/04/558466104.db2.gz IJSDYYOERWENKK-GFCCVEGCSA-N 0 2 406.722 4.069 50 0 HIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000022195182 558466107 /nfs/dbraw/zinc/46/61/07/558466107.db2.gz IJSDYYOERWENKK-GFCCVEGCSA-N 0 2 406.722 4.069 50 0 HIAALN Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000022287141 558476507 /nfs/dbraw/zinc/47/65/07/558476507.db2.gz MIJQPIZZLLQASC-UHFFFAOYSA-N 0 2 421.356 4.135 50 0 HIAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](C)Cc1c[nH]c2ccccc12 ZINC000013625884 558551042 /nfs/dbraw/zinc/55/10/42/558551042.db2.gz UFGYPVXPTDGMBL-GFCCVEGCSA-N 0 2 424.884 4.232 50 0 HIAALN O=S(=O)(Nc1ccccc1OCC(F)(F)F)c1ccccc1OC(F)(F)F ZINC000025044193 558627739 /nfs/dbraw/zinc/62/77/39/558627739.db2.gz VLGKZCHALLUBEO-UHFFFAOYSA-N 0 2 415.311 4.327 50 0 HIAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Oc2ccccc2OC)cc1 ZINC000028781684 558704507 /nfs/dbraw/zinc/70/45/07/558704507.db2.gz CEQWTNGXAHPXOL-UHFFFAOYSA-N 0 2 419.480 4.136 50 0 HIAALN CCCC[N@H+](C)c1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)c(C(=O)[O-])c1 ZINC000033007450 558828386 /nfs/dbraw/zinc/82/83/86/558828386.db2.gz JDYCBFLGMHOWMI-UHFFFAOYSA-N 0 2 414.886 4.214 50 0 HIAALN CCCC[N@@H+](C)c1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)c(C(=O)[O-])c1 ZINC000033007450 558828387 /nfs/dbraw/zinc/82/83/87/558828387.db2.gz JDYCBFLGMHOWMI-UHFFFAOYSA-N 0 2 414.886 4.214 50 0 HIAALN CCOC(=O)c1c(N)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1-c1ccccc1 ZINC000018208487 558833542 /nfs/dbraw/zinc/83/35/42/558833542.db2.gz FQVUWSASFFVXIR-UHFFFAOYSA-N 0 2 414.469 4.206 50 0 HIAALN COc1ccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc32)cc1 ZINC000072328489 558864005 /nfs/dbraw/zinc/86/40/05/558864005.db2.gz FAKPGBUPYKMCIS-UHFFFAOYSA-N 0 2 411.502 4.184 50 0 HIAALN O=S(=O)(Nc1ccc(Br)cc1)c1ccc(Br)cc1F ZINC000096171002 559100999 /nfs/dbraw/zinc/10/09/99/559100999.db2.gz FPVPBHXKKWFQRR-UHFFFAOYSA-N 0 2 409.074 4.152 50 0 HIAALN CC(C)CCn1c2ccccc2c(O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O ZINC000100658540 559137528 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CCc1cccc(CC)c1NC1=NC(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000007987914 568965552 /nfs/dbraw/zinc/96/55/52/568965552.db2.gz AJSWAEPJSDKTCY-IBGZPJMESA-N 0 2 423.538 4.453 50 0 HIAALN CCc1cccc(CC)c1NC1=NC(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000007987914 568965553 /nfs/dbraw/zinc/96/55/53/568965553.db2.gz AJSWAEPJSDKTCY-IBGZPJMESA-N 0 2 423.538 4.453 50 0 HIAALN CCC(=O)Nc1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2s1 ZINC000015870032 569017128 /nfs/dbraw/zinc/01/71/28/569017128.db2.gz LWNSUVNORFTGBZ-UHFFFAOYSA-N 0 2 401.922 4.161 50 0 HIAALN O=S(=O)(Nc1ccc(OC(F)F)cc1)c1c(F)cc(F)cc1Br ZINC000016149099 569029445 /nfs/dbraw/zinc/02/94/45/569029445.db2.gz IEHKASYPTHESHR-UHFFFAOYSA-N 0 2 414.174 4.130 50 0 HIAALN COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1OC ZINC000253408444 569366206 /nfs/dbraw/zinc/36/62/06/569366206.db2.gz KSQYQMJLHNFZHJ-KRWDZBQOSA-N 0 2 404.418 4.081 50 0 HIAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C(C)=O)cc1 ZINC000008605032 571091601 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O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl ZINC000000832292 571307374 /nfs/dbraw/zinc/30/73/74/571307374.db2.gz YOTFJLGXNFVBPN-UHFFFAOYSA-N 0 2 422.293 4.442 50 0 HIAALN O=S(=O)(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 ZINC000000987641 557133069 /nfs/dbraw/zinc/13/30/69/557133069.db2.gz PRKAIMGHCGJESJ-UHFFFAOYSA-N 0 2 416.311 4.225 50 0 HIAALN CSc1[nH]nc(NC(=O)Nc2ccccc2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037466 557151459 /nfs/dbraw/zinc/15/14/59/557151459.db2.gz NQLIIYQATVMGGA-UHFFFAOYSA-N 0 2 422.919 4.262 50 0 HIAALN CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037466 557151461 /nfs/dbraw/zinc/15/14/61/557151461.db2.gz NQLIIYQATVMGGA-UHFFFAOYSA-N 0 2 422.919 4.262 50 0 HIAALN Cc1ccc(Oc2ncccc2NS(=O)(=O)c2cccc3nonc32)c2c1CCC2 ZINC000001324247 557255563 /nfs/dbraw/zinc/25/55/63/557255563.db2.gz NQRBRZSHJBQKAJ-UHFFFAOYSA-N 0 2 422.466 4.008 50 0 HIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)no1 ZINC000002602943 557359543 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CC(C)c1nc(-c2ccccc2NS(=O)(=O)c2ccccc2Br)n[nH]1 ZINC000058172658 558908581 /nfs/dbraw/zinc/90/85/81/558908581.db2.gz JHPDTCIGWUWTDM-UHFFFAOYSA-N 0 2 421.320 4.158 50 0 HIAALN O=C(Nc1ccc(Oc2cccc(Br)c2)nc1)c1ccc2[nH]nnc2c1 ZINC000058222887 558913155 /nfs/dbraw/zinc/91/31/55/558913155.db2.gz XMERSCPDOWHQKR-UHFFFAOYSA-N 0 2 410.231 4.160 50 0 HIAALN O=C1COc2ccc(Br)cc2CN1Cc1cccc(C(F)(F)F)c1 ZINC000065184439 558970423 /nfs/dbraw/zinc/97/04/23/558970423.db2.gz KPCYHZNADLSPSC-UHFFFAOYSA-N 0 2 400.194 4.389 50 0 HIAALN COc1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000011635198 559118425 /nfs/dbraw/zinc/11/84/25/559118425.db2.gz YTWTVZBSCZJHRZ-UHFFFAOYSA-N 0 2 421.110 4.021 50 0 HIAALN Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1 ZINC000002809594 560188458 /nfs/dbraw/zinc/18/84/58/560188458.db2.gz NXJALABMYVGINA-LBPRGKRZSA-N 0 2 417.901 4.433 50 0 in-vitro HIAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000004660796 560735846 /nfs/dbraw/zinc/73/58/46/560735846.db2.gz 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ZINC000005827295 568824632 /nfs/dbraw/zinc/82/46/32/568824632.db2.gz KFQIWFCDRIHTBS-UHFFFAOYSA-N 0 2 406.305 4.257 50 0 HIAALN CC1CCC(NC(=O)CCn2c(=O)c3sc4ccccc4c3[nH]c2=S)CC1 ZINC000002962279 568830591 /nfs/dbraw/zinc/83/05/91/568830591.db2.gz OXXARXWTDUCKKK-UHFFFAOYSA-N 0 2 401.557 4.359 50 0 HIAALN CCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000030513341 568868301 /nfs/dbraw/zinc/86/83/01/568868301.db2.gz FLEVKKBLDVZCML-UHFFFAOYSA-N 0 2 400.525 4.293 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1C ZINC000003327433 568881459 /nfs/dbraw/zinc/88/14/59/568881459.db2.gz SSECPEMUHNPKSY-UHFFFAOYSA-N 0 2 420.494 4.497 50 0 HIAALN COc1cc2c(cc1NC(=O)C[C@@H]1SC(N3CCCC3)=NC1=O)oc1ccccc12 ZINC000003433361 568902230 /nfs/dbraw/zinc/90/22/30/568902230.db2.gz FQDQUDXZLWXHFP-IBGZPJMESA-N 0 2 423.494 4.017 50 0 HIAALN COc1cc2c(cc1NC(=O)CC1SC(N3CCCC3)=NC1=O)oc1ccccc12 ZINC000003433361 568902233 /nfs/dbraw/zinc/90/22/33/568902233.db2.gz FQDQUDXZLWXHFP-IBGZPJMESA-N 0 2 423.494 4.017 50 0 HIAALN O=C(C[C@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc2ccccc2c1 ZINC000008157107 568978548 /nfs/dbraw/zinc/97/85/48/568978548.db2.gz MPOHQHPJXYXHOL-LJQANCHMSA-N 0 2 414.490 4.328 50 0 HIAALN O=C(CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc2ccccc2c1 ZINC000008157107 568978550 /nfs/dbraw/zinc/97/85/50/568978550.db2.gz MPOHQHPJXYXHOL-LJQANCHMSA-N 0 2 414.490 4.328 50 0 HIAALN Cc1cccc(COc2cccc(C(=O)N(C)Cc3nc(=O)c4sccc4[nH]3)c2)c1 ZINC000012901567 569020830 /nfs/dbraw/zinc/02/08/30/569020830.db2.gz UAXUHFWGZQFYMI-UHFFFAOYSA-N 0 2 419.506 4.144 50 0 HIAALN CC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1 ZINC000065009785 569153450 /nfs/dbraw/zinc/15/34/50/569153450.db2.gz USEGTAZHNOGQTI-UHFFFAOYSA-N 0 2 417.512 4.459 50 0 HIAALN CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc21 ZINC000008840916 571124180 /nfs/dbraw/zinc/12/41/80/571124180.db2.gz XNEWNHYEXUQEFV-UHFFFAOYSA-N 0 2 408.470 4.091 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)s1 ZINC000009172704 571234034 /nfs/dbraw/zinc/23/40/34/571234034.db2.gz HPHSUDIRZKTYCH-UHFFFAOYSA-N 0 2 422.572 4.265 50 0 HIAALN CCCN1c2cc(NS(=O)(=O)c3ccc(C)s3)ccc2OCC(C)(C)C1=O ZINC000009172014 571234141 /nfs/dbraw/zinc/23/41/41/571234141.db2.gz CNFRPIUTGGETRT-UHFFFAOYSA-N 0 2 408.545 4.019 50 0 HIAALN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000009411694 571255989 /nfs/dbraw/zinc/25/59/89/571255989.db2.gz ACOHERJRJPUYLO-UHFFFAOYSA-N 0 2 422.268 4.153 50 0 HIAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC)cc1 ZINC000009645911 571276286 /nfs/dbraw/zinc/27/62/86/571276286.db2.gz SJLAOAFMJISCSY-UHFFFAOYSA-N 0 2 417.508 4.401 50 0 HIAALN COC(=O)c1nn(-c2ccc(F)c(Cl)c2)c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000032074755 522397464 /nfs/dbraw/zinc/39/74/64/522397464.db2.gz WVEHNMKDIMUXJK-UHFFFAOYSA-N 0 2 402.809 4.040 50 0 HIAALN CSc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000032407205 526116198 /nfs/dbraw/zinc/11/61/98/526116198.db2.gz OZZNUTJVZASNEQ-UHFFFAOYSA-N 0 2 418.565 4.452 50 0 HIAALN Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(C)c1 ZINC000000791389 557081686 /nfs/dbraw/zinc/08/16/86/557081686.db2.gz OZWHMXMDYPMERJ-UHFFFAOYSA-N 0 2 424.526 4.072 50 0 HIAALN Cc1ccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000000838304 557097160 /nfs/dbraw/zinc/09/71/60/557097160.db2.gz GBONYGPQPZMXIL-UHFFFAOYSA-N 0 2 415.081 4.243 50 0 HIAALN Cc1c2ccccc2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000908232 557115744 /nfs/dbraw/zinc/11/57/44/557115744.db2.gz DKVAVHKIYHXSIH-UHFFFAOYSA-N 0 2 413.480 4.251 50 0 HIAALN O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)s1 ZINC000001001479 557139819 /nfs/dbraw/zinc/13/98/19/557139819.db2.gz ATAYERQFWXOBIJ-UHFFFAOYSA-N 0 2 409.330 4.297 50 0 HIAALN O=S(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1ccc(F)c(F)c1 ZINC000001043461 557154867 /nfs/dbraw/zinc/15/48/67/557154867.db2.gz PFHSDEAMAZOUGG-UHFFFAOYSA-N 0 2 412.364 4.018 50 0 HIAALN O=C(Nc1ccc(F)cc1)c1ccc(F)c(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000001177367 557228450 /nfs/dbraw/zinc/22/84/50/557228450.db2.gz DFXJHBJPNVJAJF-UHFFFAOYSA-N 0 2 406.385 4.157 50 0 HIAALN O=C1NC(c2ccccc2)=N[C@@]1([N-]c1[nH+]cc(C(F)(F)F)cc1Cl)C(F)(F)F ZINC000012376075 558391800 /nfs/dbraw/zinc/39/18/00/558391800.db2.gz ICUAIUACARGJDZ-AWEZNQCLSA-N 0 2 422.716 4.001 50 0 HIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000022195179 558466118 /nfs/dbraw/zinc/46/61/18/558466118.db2.gz IJSDYYOERWENKK-LBPRGKRZSA-N 0 2 406.722 4.069 50 0 HIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000022195179 558466121 /nfs/dbraw/zinc/46/61/21/558466121.db2.gz IJSDYYOERWENKK-LBPRGKRZSA-N 0 2 406.722 4.069 50 0 HIAALN O=C(CN1C(=O)CSc2ccccc21)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000025899177 558651741 /nfs/dbraw/zinc/65/17/41/558651741.db2.gz LVJUICKHNGOZPS-HSZRJFAPSA-N 0 2 420.559 4.361 50 0 HIAALN O=C(Cc1csc(N2CCCC2=O)n1)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000025899619 558651771 /nfs/dbraw/zinc/65/17/71/558651771.db2.gz QKHHFZBKEZLAMT-NRFANRHFSA-N 0 2 423.563 4.048 50 0 HIAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(F)cccc1Cl ZINC000004577342 558755981 /nfs/dbraw/zinc/75/59/81/558755981.db2.gz QIENHHMTFBRFLM-YJBOKZPZSA-N 0 2 411.882 4.245 50 0 HIAALN CC1(C)Cc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)sc2C(=O)C1 ZINC000018209776 558833588 /nfs/dbraw/zinc/83/35/88/558833588.db2.gz GGZBFOPAVLPBQU-UHFFFAOYSA-N 0 2 405.328 4.406 50 0 HIAALN O=C(OCc1nc(=O)c2sccc2[nH]1)c1cc(-c2ccco2)nc2ccccc21 ZINC000005172071 559287752 /nfs/dbraw/zinc/28/77/52/559287752.db2.gz RRYKUNJRVKOJCJ-UHFFFAOYSA-N 0 2 403.419 4.150 50 0 HIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c1=O ZINC000101495284 560796276 /nfs/dbraw/zinc/79/62/76/560796276.db2.gz KYVDGAQHQTXTEC-LJQANCHMSA-N 0 2 421.522 4.400 50 0 HIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101495284 560796278 /nfs/dbraw/zinc/79/62/78/560796278.db2.gz KYVDGAQHQTXTEC-LJQANCHMSA-N 0 2 421.522 4.400 50 0 HIAALN Cc1ccc(Cc2c(C)nc3[nH]c(CNc4cc(Cl)ccc4C)nn3c2=O)cc1 ZINC000101802950 560802120 /nfs/dbraw/zinc/80/21/20/560802120.db2.gz FFMCLSVGTHOCNB-UHFFFAOYSA-N 0 2 407.905 4.199 50 0 HIAALN Cc1ccc(NCc2nn3c(nc(C)c(Cc4ccc(Cl)cc4)c3=O)[nH]2)cc1C ZINC000101803117 560802253 /nfs/dbraw/zinc/80/22/53/560802253.db2.gz XPGSENNOLDIIBP-UHFFFAOYSA-N 0 2 407.905 4.199 50 0 HIAALN Cc1nc(-n2[nH]c(C)c(CCC(=O)Nc3cccc(Cl)c3C)c2=O)sc1C ZINC000101833340 560803170 /nfs/dbraw/zinc/80/31/70/560803170.db2.gz QKEODYOSEXDNJO-UHFFFAOYSA-N 0 2 404.923 4.493 50 0 HIAALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)C[C@H](c4ccccc4)C2)[C@@H]3c2ccccc2)[nH]1 ZINC000102591378 560817479 /nfs/dbraw/zinc/81/74/79/560817479.db2.gz NXHQGWLNWGKKNE-XLIONFOSSA-N 0 2 423.476 4.334 50 0 HIAALN O=S(=O)(Cc1ccc(Cl)cc1Cl)c1n[nH]c(-c2ccccc2Cl)n1 ZINC000095116155 568596080 /nfs/dbraw/zinc/59/60/80/568596080.db2.gz TUIMUVAYNBYADF-UHFFFAOYSA-N 0 2 402.690 4.406 50 0 HIAALN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)Nc1cccc(CC)c1 ZINC000240786121 568730530 /nfs/dbraw/zinc/73/05/30/568730530.db2.gz IANPXHUOASZRPI-OAQYLSRUSA-N 0 2 406.530 4.494 50 0 HIAALN COc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3[nH]c2=S)cc1 ZINC000002925565 568817358 /nfs/dbraw/zinc/81/73/58/568817358.db2.gz JQBSHQYCEHXJAE-UHFFFAOYSA-N 0 2 417.556 4.006 50 0 HIAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000263618586 568911997 /nfs/dbraw/zinc/91/19/97/568911997.db2.gz UMQYGQKJOQVHCE-UHFFFAOYSA-N 0 2 409.435 4.281 50 0 HIAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccccc1Cl ZINC000015731508 568982033 /nfs/dbraw/zinc/98/20/33/568982033.db2.gz VFJLYDYYGRPTDV-UHFFFAOYSA-N 0 2 416.886 4.007 50 0 HIAALN CCc1ccc(NCc2nn3c(nc(C)c(Cc4ccc(Cl)cc4)c3=O)[nH]2)cc1 ZINC000101803070 569018958 /nfs/dbraw/zinc/01/89/58/569018958.db2.gz SWBULKSLXBSRAK-UHFFFAOYSA-N 0 2 407.905 4.145 50 0 HIAALN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2n1 ZINC000089582951 569070559 /nfs/dbraw/zinc/07/05/59/569070559.db2.gz LYTYXHPRNVBWSK-UHFFFAOYSA-N 0 2 424.507 4.053 50 0 HIAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)cc1Cl ZINC000064947035 569129177 /nfs/dbraw/zinc/12/91/77/569129177.db2.gz GCJDTNXGFFRCPL-UHFFFAOYSA-N 0 2 405.907 4.260 50 0 HIAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)c(F)c1 ZINC000006916878 569181171 /nfs/dbraw/zinc/18/11/71/569181171.db2.gz WDGXEPSLUZDKIZ-UHFFFAOYSA-N 0 2 405.472 4.450 50 0 HIAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1cccc(Cl)c1C ZINC000006974084 569193059 /nfs/dbraw/zinc/19/30/59/569193059.db2.gz IQCIORYQNBACGW-UHFFFAOYSA-N 0 2 416.886 4.007 50 0 HIAALN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(Cl)cc1Cl ZINC000036623602 569212683 /nfs/dbraw/zinc/21/26/83/569212683.db2.gz IFOUOVWGPDUSPC-YOEHRIQHSA-N 0 2 414.310 4.369 50 0 HIAALN CCc1ccc(S(=O)(=O)Nc2ccc(CC(=O)NCc3cccs3)cc2)s1 ZINC000013850385 569258061 /nfs/dbraw/zinc/25/80/61/569258061.db2.gz FCEVVOAMMJEASG-UHFFFAOYSA-N 0 2 420.581 4.032 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(C)ccc3C)cs2)cc1 ZINC000017051046 569272543 /nfs/dbraw/zinc/27/25/43/569272543.db2.gz SXARJXLAGXFEOT-UHFFFAOYSA-N 0 2 415.540 4.050 50 0 HIAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(F)cc2)c1 ZINC000017250177 569276969 /nfs/dbraw/zinc/27/69/69/569276969.db2.gz GMQJNBNYURTFDJ-UHFFFAOYSA-N 0 2 422.485 4.490 50 0 HIAALN CC(C)CCNC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361430 569411838 /nfs/dbraw/zinc/41/18/38/569411838.db2.gz MBYZRDNJBHLKLZ-UHFFFAOYSA-N 0 2 418.544 4.265 50 0 HIAALN Cc1c(Nc2c(C(=O)[O-])c[nH+]c3c(C)c(Cl)ccc23)c(=O)n(-c2ccccc2)n1C ZINC000019793889 569430015 /nfs/dbraw/zinc/43/00/15/569430015.db2.gz RYPYGUSUYBOGAP-UHFFFAOYSA-N 0 2 422.872 4.436 50 0 HIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 ZINC000008836425 571123027 /nfs/dbraw/zinc/12/30/27/571123027.db2.gz XRSYPMQFRYCMQI-UHFFFAOYSA-N 0 2 424.457 4.322 50 0 HIAALN CN(Cc1cccc(F)c1)C(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000009121423 571225675 /nfs/dbraw/zinc/22/56/75/571225675.db2.gz XYZUXHPKTMOIKD-UHFFFAOYSA-N 0 2 423.469 4.112 50 0 HIAALN CC(=O)c1ccc(S(=O)(=O)Nc2nn(CC(C)C)c3nc4ccccc4cc23)cc1 ZINC000009332464 571248762 /nfs/dbraw/zinc/24/87/62/571248762.db2.gz WQZASYNKAIAXSO-UHFFFAOYSA-N 0 2 422.510 4.244 50 0 HIAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000009646501 571276376 /nfs/dbraw/zinc/27/63/76/571276376.db2.gz KOJCSSCMRNIOFX-UHFFFAOYSA-N 0 2 415.414 4.296 50 0 HIAALN O=[N+]([O-])c1ccccc1N=NCc1cc(Br)cc(Br)c1O ZINC000254833220 854214955 /nfs/dbraw/zinc/21/49/55/854214955.db2.gz BRPJFEHAVVYVQB-UHFFFAOYSA-N 0 2 415.041 4.271 50 0 HIAALN O=C([O-])c1cc([NH2+]Cc2ccc(OCc3ccccc3)cc2)ccc1N1CCOCC1 ZINC000004705121 132284217 /nfs/dbraw/zinc/28/42/17/132284217.db2.gz NFVXUDBCBDZTDU-UHFFFAOYSA-N 0 2 418.493 4.413 50 0 HIAALN CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1F)C(F)(F)F ZINC000003138075 557450552 /nfs/dbraw/zinc/45/05/52/557450552.db2.gz KUZOUUPVFWCEKG-KRWDZBQOSA-N 0 2 418.774 4.143 50 0 HIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Cl ZINC000004797219 557598635 /nfs/dbraw/zinc/59/86/35/557598635.db2.gz WVGOZNJSVRZUAK-UHFFFAOYSA-N 0 2 416.886 4.402 50 0 HIAALN CS(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)c1 ZINC000025889646 558651570 /nfs/dbraw/zinc/65/15/70/558651570.db2.gz OCIMNSVGGWIFFB-BUHFOSPRSA-N 0 2 407.491 4.321 50 0 HIAALN CC(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cc1 ZINC000026236761 558657669 /nfs/dbraw/zinc/65/76/69/558657669.db2.gz BOGPIPGNZRVXOO-UHFFFAOYSA-N 0 2 407.797 4.285 50 0 HIAALN O=S(=O)(Nc1ccc(-c2noc(-c3cccc(F)c3)n2)cc1)c1cccs1 ZINC000033122932 558879659 /nfs/dbraw/zinc/87/96/59/558879659.db2.gz ZZHNMMWRJCKCNH-UHFFFAOYSA-N 0 2 401.444 4.405 50 0 HIAALN COc1ccccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C ZINC000033173891 558902155 /nfs/dbraw/zinc/90/21/55/558902155.db2.gz BXMMVNYKJPTZIL-UHFFFAOYSA-N 0 2 417.434 4.275 50 0 HIAALN COc1ccccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)n[nH]2)sc1C ZINC000033173891 558902156 /nfs/dbraw/zinc/90/21/56/558902156.db2.gz BXMMVNYKJPTZIL-UHFFFAOYSA-N 0 2 417.434 4.275 50 0 HIAALN Brc1cc(C[NH2+]C[C@@H](c2cccs2)[NH+]2CCCC2)cc2c1OCO2 ZINC000058157636 558903466 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O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)s1 ZINC000014225121 560840640 /nfs/dbraw/zinc/84/06/40/560840640.db2.gz ODGFQBUZZUTGOC-UHFFFAOYSA-N 0 2 402.213 4.210 50 0 HIAALN COC(=O)C[C@@H](c1ccco1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115812 568695549 /nfs/dbraw/zinc/69/55/49/568695549.db2.gz HBCCMDUILQTLRU-AWEZNQCLSA-N 0 2 406.390 4.159 50 0 HIAALN COC(=O)C[C@@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115812 568695553 /nfs/dbraw/zinc/69/55/53/568695553.db2.gz HBCCMDUILQTLRU-AWEZNQCLSA-N 0 2 406.390 4.159 50 0 HIAALN Cc1cc(C(F)(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731168 568804800 /nfs/dbraw/zinc/80/48/00/568804800.db2.gz AQTKXXCLEHSQOH-UHFFFAOYSA-N 0 2 419.436 4.099 50 0 HIAALN CCn1ccc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1 ZINC000002731044 568804906 /nfs/dbraw/zinc/80/49/06/568804906.db2.gz HXRBKQHMBJWSFU-UHFFFAOYSA-N 0 2 403.874 4.202 50 0 HIAALN CCCn1c(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2[nH]c1=S ZINC000003043711 568848197 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CCCCNC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000006213692 569033194 /nfs/dbraw/zinc/03/31/94/569033194.db2.gz XPCDFJJLNCWWGT-UHFFFAOYSA-N 0 2 411.911 4.071 50 0 HIAALN COc1cc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)no2)cc(OC)c1 ZINC000064845370 569108045 /nfs/dbraw/zinc/10/80/45/569108045.db2.gz WYCMMANYOARYJP-UHFFFAOYSA-N 0 2 408.501 4.146 50 0 HIAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2nnc(C3CC3)o2)s1 ZINC000064920140 569121081 /nfs/dbraw/zinc/12/10/81/569121081.db2.gz MQQPXMMNXCIMMV-UHFFFAOYSA-N 0 2 415.418 4.495 50 0 HIAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1cccc(C(F)(F)F)c1 ZINC000036623961 569212669 /nfs/dbraw/zinc/21/26/69/569212669.db2.gz MRXWHGREHHBFCQ-WBVHZDCISA-N 0 2 413.417 4.081 50 0 HIAALN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1cc(F)ccc1F ZINC000014222608 569259086 /nfs/dbraw/zinc/25/90/86/569259086.db2.gz UHLIWQFABRPXNF-UHFFFAOYSA-N 0 2 411.861 4.281 50 0 HIAALN O=C(CCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000014701877 569269478 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421.103 4.433 50 0 HIAALN CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1 ZINC000002415581 557345758 /nfs/dbraw/zinc/34/57/58/557345758.db2.gz DSRRQBRQKCDZCL-UHFFFAOYSA-N 0 2 400.504 4.041 50 0 HIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)cc2)cc1 ZINC000002425751 557346629 /nfs/dbraw/zinc/34/66/29/557346629.db2.gz AIQDWTYFPDABNX-UHFFFAOYSA-N 0 2 420.494 4.491 50 0 HIAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)Nc1nc2ccccc2s1 ZINC000013551643 558539178 /nfs/dbraw/zinc/53/91/78/558539178.db2.gz NGVAPIVOUPSJRV-UHFFFAOYSA-N 0 2 400.843 4.251 50 0 HIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1 ZINC000024371256 558596392 /nfs/dbraw/zinc/59/63/92/558596392.db2.gz WAGYEAQOMCNHGO-UHFFFAOYSA-N 0 2 405.394 4.183 50 0 HIAALN CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033007187 558827898 /nfs/dbraw/zinc/82/78/98/558827898.db2.gz GMECFWWVEPDVLN-UHFFFAOYSA-N 0 2 408.907 4.075 50 0 HIAALN Cc1ccc(-c2cc3c(SCC(=O)NCCc4ccccc4)nccn3n2)cc1C ZINC000072328544 558863999 /nfs/dbraw/zinc/86/39/99/558863999.db2.gz FFFMYOBGQAGSBN-UHFFFAOYSA-N 0 2 416.550 4.464 50 0 HIAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(C)cs3)cs2)cc1 ZINC000033170935 558903985 /nfs/dbraw/zinc/90/39/85/558903985.db2.gz DAAUKPPGLYMVPX-UHFFFAOYSA-N 0 2 408.526 4.158 50 0 HIAALN Cc1nn(-c2ccc(F)cc2F)c2c1[C@@H](C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000046057175 568426072 /nfs/dbraw/zinc/42/60/72/568426072.db2.gz SHTXJQZVJQFQEO-JTQLQIEISA-N 0 2 407.829 4.483 50 0 HIAALN Cc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000046057175 568426073 /nfs/dbraw/zinc/42/60/73/568426073.db2.gz SHTXJQZVJQFQEO-JTQLQIEISA-N 0 2 407.829 4.483 50 0 HIAALN O=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1ccc(Cl)cc1 ZINC000002774905 568807974 /nfs/dbraw/zinc/80/79/74/568807974.db2.gz LURFWCVNOVRSBS-UHFFFAOYSA-N 0 2 417.705 4.087 50 0 HIAALN O=C1CCCN1c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000012552612 568854398 /nfs/dbraw/zinc/85/43/98/568854398.db2.gz MVUCCCMKSLPSAK-UHFFFAOYSA-N 0 2 418.824 4.286 50 0 HIAALN O=c1nc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)[nH]c2ccsc21 ZINC000003329886 568881651 /nfs/dbraw/zinc/88/16/51/568881651.db2.gz LCXKKOSXZTXNHT-UHFFFAOYSA-N 0 2 421.507 4.177 50 0 HIAALN CCCCCn1c(=O)c2ccc(C(=O)NCc3ccccc3OC)cc2[nH]c1=S ZINC000003631155 568921391 /nfs/dbraw/zinc/92/13/91/568921391.db2.gz KMCSANCKJPCCDA-UHFFFAOYSA-N 0 2 411.527 4.188 50 0 HIAALN O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(F)cc1F ZINC000004036380 568935611 /nfs/dbraw/zinc/93/56/11/568935611.db2.gz YJRUBTGGYAKSFW-UHFFFAOYSA-N 0 2 403.435 4.437 50 0 HIAALN Cn1c2ccccc2nc1CCc1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000015870555 569017315 /nfs/dbraw/zinc/01/73/15/569017315.db2.gz CGCNIMSLVCVHMM-UHFFFAOYSA-N 0 2 409.486 4.298 50 0 HIAALN COc1c(F)c(F)c(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c(F)c1F ZINC000012942443 569028768 /nfs/dbraw/zinc/02/87/68/569028768.db2.gz DVAOTAYZWHHDFG-UHFFFAOYSA-N 0 2 404.168 4.359 50 0 HIAALN CC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)cc1 ZINC000064920384 569121189 /nfs/dbraw/zinc/12/11/89/569121189.db2.gz HGIQTEQZGVGTIA-UHFFFAOYSA-N 0 2 403.485 4.069 50 0 HIAALN CC[C@H](CC(F)(F)F)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000170595331 569241441 /nfs/dbraw/zinc/24/14/41/569241441.db2.gz SUFGMAYGOYFUKW-GFCCVEGCSA-N 0 2 406.451 4.010 50 0 HIAALN COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1OC ZINC000253408447 569366304 /nfs/dbraw/zinc/36/63/04/569366304.db2.gz KSQYQMJLHNFZHJ-QGZVFWFLSA-N 0 2 404.418 4.081 50 0 HIAALN Cc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Cl)cc(Cl)c2O)c(C)c1 ZINC000254350279 569394020 /nfs/dbraw/zinc/39/40/20/569394020.db2.gz PPGCPMWERJVVRK-UHFFFAOYSA-N 0 2 408.285 4.185 50 0 HIAALN O=C(c1csc(-c2cccc(C(F)(F)F)c2)n1)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000328592030 569415316 /nfs/dbraw/zinc/41/53/16/569415316.db2.gz PLFWZDIPRFOYOX-CYBMUJFWSA-N 0 2 423.420 4.020 50 0 HIAALN O=C(Nc1cccc2cccnc21)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000040144921 571195039 /nfs/dbraw/zinc/19/50/39/571195039.db2.gz PVIHNXDRRJFQBK-UHFFFAOYSA-N 0 2 409.492 4.349 50 0 HIAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(Cl)s1 ZINC000009529588 571266645 /nfs/dbraw/zinc/26/66/45/571266645.db2.gz QYXCUEGFBQEAKO-UHFFFAOYSA-N 0 2 420.947 4.260 50 0 HIAALN Cc1c(Cl)cccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828727 571287023 /nfs/dbraw/zinc/28/70/23/571287023.db2.gz MUXIMVNWCYGBND-UHFFFAOYSA-N 0 2 421.931 4.087 50 0 HIAALN Cc1cc(C)c(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)c(C)c1 ZINC000009828730 571287074 /nfs/dbraw/zinc/28/70/74/571287074.db2.gz NYCSAFQLXPAQGE-UHFFFAOYSA-N 0 2 415.540 4.050 50 0 HIAALN CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2c(cc(C)cc2C)s1 ZINC000033048515 571308998 /nfs/dbraw/zinc/30/89/98/571308998.db2.gz QMLBXOXFORUJFH-UHFFFAOYSA-N 0 2 419.528 4.071 50 0 HIAALN CCOc1ccc(NC(CC)=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009245137 132337524 /nfs/dbraw/zinc/33/75/24/132337524.db2.gz WDRYBQNDUWNTGM-ISLYRVAYSA-N 0 2 413.861 4.098 50 0 HIAALN Cc1ccc(C)c(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000031940419 524138597 /nfs/dbraw/zinc/13/85/97/524138597.db2.gz JHAIXYLJDOZHDT-UHFFFAOYSA-N 0 2 400.525 4.347 50 0 HIAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1c(Cl)cccc1Cl ZINC000020606364 558387934 /nfs/dbraw/zinc/38/79/34/558387934.db2.gz PKAQOXLVBYJPIF-WMLDXEAASA-N 0 2 414.310 4.369 50 0 HIAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1c(Cl)cccc1Cl ZINC000020606363 558388016 /nfs/dbraw/zinc/38/80/16/558388016.db2.gz PKAQOXLVBYJPIF-PBHICJAKSA-N 0 2 414.310 4.369 50 0 HIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccccn3)nn1-c1ccccc1)C2 ZINC000020735705 558407740 /nfs/dbraw/zinc/40/77/40/558407740.db2.gz FNCZAFZPDDNVAO-UHFFFAOYSA-N 0 2 412.449 4.108 50 0 HIAALN Cc1cc(O)c(C2=NCCS[C@@H](c3cc(Cl)cc(Cl)c3O)C2)c(=O)o1 ZINC000005441526 558466712 /nfs/dbraw/zinc/46/67/12/558466712.db2.gz VDWMOPQIXKHBRF-CQSZACIVSA-N 0 2 400.283 4.334 50 0 HIAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 ZINC000030032286 558726631 /nfs/dbraw/zinc/72/66/31/558726631.db2.gz LIMJBRZNKLEULG-IBGZPJMESA-N 0 2 421.547 4.477 50 0 HIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1 ZINC000016955645 558809956 /nfs/dbraw/zinc/80/99/56/558809956.db2.gz NHOWEWKSTUSOMT-UHFFFAOYSA-N 0 2 406.467 4.183 50 0 HIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)cc1 ZINC000017207549 558825789 /nfs/dbraw/zinc/82/57/89/558825789.db2.gz LTUKKANLYJMPPG-UHFFFAOYSA-N 0 2 424.457 4.322 50 0 HIAALN CCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1 ZINC000032999868 558826433 /nfs/dbraw/zinc/82/64/33/558826433.db2.gz DOIDAYHANCLVHS-GOSISDBHSA-N 0 2 415.540 4.466 50 0 HIAALN O=S(=O)(Nc1cccc(CCc2nc3ccccc3[nH]2)c1)c1cc(F)ccc1F ZINC000033116572 558877816 /nfs/dbraw/zinc/87/78/16/558877816.db2.gz TYPZESFRQNFGDG-UHFFFAOYSA-N 0 2 413.449 4.427 50 0 HIAALN Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000072404216 558970448 /nfs/dbraw/zinc/97/04/48/558970448.db2.gz VAFNSPNAYKLVOZ-UHFFFAOYSA-N 0 2 423.944 4.195 50 0 HIAALN C[C@@H]1C[N@H+](Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCN1C ZINC000072454121 558982918 /nfs/dbraw/zinc/98/29/18/558982918.db2.gz UUCVOCBKPDJKKM-LJQANCHMSA-N 0 2 400.526 4.481 50 0 HIAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(C)c2)s1 ZINC000033306475 559051688 /nfs/dbraw/zinc/05/16/88/559051688.db2.gz RSLJOADEFASMDR-VQHVLOKHSA-N 0 2 417.512 4.283 50 0 HIAALN Cc1nn(-c2ccc(-c3ccc(C)cc3)nn2)c(C)c1S(=O)(=O)Nc1ccccc1 ZINC000033308169 559052297 /nfs/dbraw/zinc/05/22/97/559052297.db2.gz XPLFUWNJSMULTB-UHFFFAOYSA-N 0 2 419.510 4.055 50 0 HIAALN COc1ccc(NS(=O)(=O)c2c(Cl)cc(F)cc2Br)c(OC)c1 ZINC000095453662 559147769 /nfs/dbraw/zinc/14/77/69/559147769.db2.gz VBBIMUIBRHNMBR-UHFFFAOYSA-N 0 2 424.675 4.060 50 0 HIAALN COCCCn1c(=O)c2ccc(C(=O)Nc3cccc(C(C)C)c3)cc2[nH]c1=S ZINC000011869409 559264646 /nfs/dbraw/zinc/26/46/46/559264646.db2.gz ZRKPTMVXKXAGQH-UHFFFAOYSA-N 0 2 411.527 4.471 50 0 HIAALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)C[C@@H](c4ccccc4)C2)[C@H]3c2ccccc2)[nH]1 ZINC000102591382 560817493 /nfs/dbraw/zinc/81/74/93/560817493.db2.gz NXHQGWLNWGKKNE-FXAWDEMLSA-N 0 2 423.476 4.334 50 0 HIAALN Cc1cc(C)c(NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)c(Cl)c1 ZINC000102836727 560829858 /nfs/dbraw/zinc/82/98/58/560829858.db2.gz XZYBJKULNWQWLT-UHFFFAOYSA-N 0 2 407.923 4.065 50 0 HIAALN Cc1cc(C)nc(Nc2nc(CC(=O)Nc3nc(-c4ccco4)cs3)cs2)n1 ZINC000049029442 568445616 /nfs/dbraw/zinc/44/56/16/568445616.db2.gz QYWUEUSIFOLZAC-UHFFFAOYSA-N 0 2 412.500 4.191 50 0 HIAALN Cc1[nH]c(C)c(S(=O)(=O)Nc2cc(F)cc(F)c2)c1-c1nnc(C2CCC2)o1 ZINC000096379721 568741380 /nfs/dbraw/zinc/74/13/80/568741380.db2.gz UUCWJHLIICRXCA-UHFFFAOYSA-N 0 2 408.430 4.028 50 0 HIAALN Cc1nc(-n2[nH]c(C)c(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)sc1C ZINC000021802337 568754208 /nfs/dbraw/zinc/75/42/08/568754208.db2.gz IOAWAAHDAMJLLK-UHFFFAOYSA-N 0 2 410.421 4.160 50 0 HIAALN Cc1occc1-c1nnc(SCc2nc(=O)c3sccc3[nH]2)n1-c1ccccc1 ZINC000012526510 568843207 /nfs/dbraw/zinc/84/32/07/568843207.db2.gz JUNQESCFBKAFIV-UHFFFAOYSA-N 0 2 421.507 4.426 50 0 HIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCCC4)cc3[nH]c2=S)cc1 ZINC000003630341 568921040 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COc1ccc(-c2cc3ncc(C(=O)c4cc(Br)ccc4O)cn3n2)cc1 ZINC000021729288 568751864 /nfs/dbraw/zinc/75/18/64/568751864.db2.gz LVWAHYNAHWNKFB-UHFFFAOYSA-N 0 2 424.254 4.104 50 0 HIAALN CCOC(=O)c1c(N)nc(Nc2nc(C)c3ccc(C)cc3n2)nc1-c1ccccc1 ZINC000000987118 568760674 /nfs/dbraw/zinc/76/06/74/568760674.db2.gz FHMKZOVFNITBSM-UHFFFAOYSA-N 0 2 414.469 4.206 50 0 HIAALN Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000012526094 568843066 /nfs/dbraw/zinc/84/30/66/568843066.db2.gz RPCUWPZMFGFIDE-UHFFFAOYSA-N 0 2 415.327 4.074 50 0 HIAALN C[C@@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)C1 ZINC000003043774 568848244 /nfs/dbraw/zinc/84/82/44/568848244.db2.gz JNVASGAZGAPHHP-MRXNPFEDSA-N 0 2 411.571 4.448 50 0 HIAALN O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccc2[nH]nnc2c1 ZINC000012551093 568853095 /nfs/dbraw/zinc/85/30/95/568853095.db2.gz ZUMVVBCUSYXLQX-UHFFFAOYSA-N 0 2 414.288 4.020 50 0 HIAALN C[C@H](c1ccccc1)N(C)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030120811 568857934 /nfs/dbraw/zinc/85/79/34/568857934.db2.gz AWNWGQCRRFLWKI-MRXNPFEDSA-N 0 2 414.552 4.311 50 0 HIAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1 ZINC000003841539 568927496 /nfs/dbraw/zinc/92/74/96/568927496.db2.gz NISQINBTCBKGQP-UHFFFAOYSA-N 0 2 404.391 4.231 50 0 HIAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccc1 ZINC000015671501 568961981 /nfs/dbraw/zinc/96/19/81/568961981.db2.gz VGXQVIMIEDEMPE-UHFFFAOYSA-N 0 2 418.522 4.172 50 0 HIAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)NCc1ccccc1 ZINC000015671501 568961982 /nfs/dbraw/zinc/96/19/82/568961982.db2.gz VGXQVIMIEDEMPE-UHFFFAOYSA-N 0 2 418.522 4.172 50 0 HIAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccccc1 ZINC000015862117 569015824 /nfs/dbraw/zinc/01/58/24/569015824.db2.gz IANFEPHJNLXLTA-UHFFFAOYSA-N 0 2 409.492 4.349 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)c(C)c1 ZINC000002440558 569400598 /nfs/dbraw/zinc/40/05/98/569400598.db2.gz PCBKMFMZWDQXCM-UHFFFAOYSA-N 0 2 408.483 4.253 50 0 HIAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)NCC(C)C)ccc3s2)cc1 ZINC000013347635 569410891 /nfs/dbraw/zinc/41/08/91/569410891.db2.gz FPKLCFYWDQBBDC-UHFFFAOYSA-N 0 2 418.544 4.183 50 0 HIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1OC ZINC000009002268 571209804 /nfs/dbraw/zinc/20/98/04/571209804.db2.gz HMDVELYJPXXEPI-UHFFFAOYSA-N 0 2 417.508 4.320 50 0 HIAALN CC(C)CCN1Cc2cc(C(=O)c3cc(Br)ccc3O)cnc2NC1=O ZINC000009644696 571276145 /nfs/dbraw/zinc/27/61/45/571276145.db2.gz OGKCXQVPAOAUKL-UHFFFAOYSA-N 0 2 418.291 4.174 50 0 HIAALN Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000001492464 340282090 /nfs/dbraw/zinc/28/20/90/340282090.db2.gz QQKNSPHAFATFNQ-FQEVSTJZSA-N 0 2 420.490 4.360 50 0 in-man HIAALN CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)s1 ZINC000020554866 524017228 /nfs/dbraw/zinc/01/72/28/524017228.db2.gz QFGXIXHVVIKKBT-UHFFFAOYSA-N 0 2 414.556 4.169 50 0 HIAALN CCc1c(O)c(I)c(=O)n(-c2ccccc2)c1-c1ccccc1 ZINC000000704405 557063369 /nfs/dbraw/zinc/06/33/69/557063369.db2.gz 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O=C(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1Cl)c1ccncc1 ZINC000040139098 571188887 /nfs/dbraw/zinc/18/88/87/571188887.db2.gz QFFQUIFOHWHVAG-UHFFFAOYSA-N 0 2 422.293 4.442 50 0 HIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)cc1 ZINC000009002262 571209742 /nfs/dbraw/zinc/20/97/42/571209742.db2.gz UJGRGUBHAPPFIQ-UHFFFAOYSA-N 0 2 417.508 4.320 50 0 HIAALN CC(C)CN1c2cc(NS(=O)(=O)c3ccccc3F)ccc2OCC(C)(C)C1=O ZINC000009172457 571234152 /nfs/dbraw/zinc/23/41/52/571234152.db2.gz GVQYBEFLAGLZCO-UHFFFAOYSA-N 0 2 420.506 4.034 50 0 HIAALN O=C1CCc2cc(S(=O)(=O)Nc3nc4c(ccc5ccccc45)s3)ccc2N1 ZINC000007420133 526999591 /nfs/dbraw/zinc/99/95/91/526999591.db2.gz NQZGWGCTBUZUFU-UHFFFAOYSA-N 0 2 409.492 4.135 50 0 HIAALN CSc1[nH]nc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1-c1ccccn1 ZINC000001041364 557153496 /nfs/dbraw/zinc/15/34/96/557153496.db2.gz QXQWSGOYGBAXNT-UHFFFAOYSA-N 0 2 414.434 4.013 50 0 HIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc2c(s1)CCCC2 ZINC000002872584 557415497 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