smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H]1[C@@H](C(=O)Nc2ccccc2)C(c2ccccc2)=C(c2ccc(F)cc2)[N@H+]1CC[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000100025131 1069694924 /nfs/dbraw/zinc/69/49/24/1069694924.db2.gz VZZUOFHPOHQHQT-IXKUDXEZSA-N 0 1 560.666 5.266 40 0 KKABMN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408922050 1070229559 /nfs/dbraw/zinc/22/95/59/1070229559.db2.gz DRSHQTAODNQMTF-UHFFFAOYSA-N 0 1 554.716 5.679 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999046 1070373940 /nfs/dbraw/zinc/37/39/40/1070373940.db2.gz JVEBDQKQVLOWOP-LKWZWFHSSA-N 0 1 637.983 6.181 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c(C)c1 ZINC000409410842 1070920667 /nfs/dbraw/zinc/92/06/67/1070920667.db2.gz RAMMNRVJPGDRHW-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)NCCc1cnc[nH]1 ZINC000585266510 1071003124 /nfs/dbraw/zinc/00/31/24/1071003124.db2.gz BJOXBDHJUUMGHG-HHHXNRCGSA-N 0 1 515.061 5.261 40 0 KKABMN COc1cc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc(C)cn1 ZINC000585275018 1071032257 /nfs/dbraw/zinc/03/22/57/1071032257.db2.gz TYZGEBAPPNAHHN-NDEPHWFRSA-N 0 1 514.066 5.037 40 0 KKABMN COc1ccc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1OCCCn1cc(C)cn1 ZINC000585275118 1071035017 /nfs/dbraw/zinc/03/50/17/1071035017.db2.gz XHGVBBYTHKZYEX-UHFFFAOYSA-N 0 1 528.093 5.345 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)c1 ZINC000408926119 1071075657 /nfs/dbraw/zinc/07/56/57/1071075657.db2.gz OXAATTDHHOJFIM-UHFFFAOYSA-N 0 1 554.716 5.679 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000408925065 1071078901 /nfs/dbraw/zinc/07/89/01/1071078901.db2.gz IIQMFNVUQSWNID-UHFFFAOYSA-N 0 1 544.652 5.201 40 0 KKABMN COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1 ZINC000408924365 1071082702 /nfs/dbraw/zinc/08/27/02/1071082702.db2.gz HMEBAUNYTCHJCL-UHFFFAOYSA-N 0 1 600.741 5.388 40 0 KKABMN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000408922459 1071090684 /nfs/dbraw/zinc/09/06/84/1071090684.db2.gz FHQLYTADLMPTJZ-UHFFFAOYSA-N 0 1 568.743 5.674 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1cccs1 ZINC000408921358 1071096546 /nfs/dbraw/zinc/09/65/46/1071096546.db2.gz BSPOEJPXQYNTFK-QUYTYNJFSA-N 0 1 693.382 5.070 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000408711210 1071500856 /nfs/dbraw/zinc/50/08/56/1071500856.db2.gz IFKHBNHCKXHOJM-UHFFFAOYSA-N 0 1 664.589 6.030 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000408710406 1071507451 /nfs/dbraw/zinc/50/74/51/1071507451.db2.gz MSCPIUFLYZULJQ-UHFFFAOYSA-N 0 1 552.911 6.298 40 0 KKABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)CC2)c1 ZINC000408710423 1071507741 /nfs/dbraw/zinc/50/77/41/1071507741.db2.gz XZYPFPJSZIJPLV-UHFFFAOYSA-N 0 1 531.600 5.665 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)C1CCN(Cc2ccccc2F)CC1 ZINC000408710421 1071507765 /nfs/dbraw/zinc/50/77/65/1071507765.db2.gz WLNKNHFAECKMSM-UHFFFAOYSA-N 0 1 536.456 5.784 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000408726271 1071513494 /nfs/dbraw/zinc/51/34/94/1071513494.db2.gz MRXGSBKAULJMPD-QYAMMSNYSA-N 0 1 705.368 5.033 40 0 KKABMN Cc1ccccc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737021 1071553265 /nfs/dbraw/zinc/55/32/65/1071553265.db2.gz KUKFOHJUEJOFBY-OAQYLSRUSA-N 0 1 656.258 5.386 40 0 KKABMN Cc1ccc(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)cc1C ZINC000408736954 1071554533 /nfs/dbraw/zinc/55/45/33/1071554533.db2.gz KDSSBHCJTYERPB-QFIPXVFZSA-N 0 1 670.285 5.694 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1 ZINC000408736494 1071556139 /nfs/dbraw/zinc/55/61/39/1071556139.db2.gz BZUQBXXZZCGEKJ-FQEVSTJZSA-N 0 1 721.127 5.840 40 0 KKABMN Cc1ccc(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)cc1 ZINC000408736328 1071556642 /nfs/dbraw/zinc/55/66/42/1071556642.db2.gz APHSVSXFQJCTON-OAQYLSRUSA-N 0 1 656.258 5.386 40 0 KKABMN O=c1[nH]c(-c2cc(I)cc(I)c2O)nc2sc3c(c21)CCCCCC3 ZINC000408994037 1071561602 /nfs/dbraw/zinc/56/16/02/1071561602.db2.gz YDAHIYXGQPRCTP-UHFFFAOYSA-N 0 1 578.213 5.638 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409000630 1071649409 /nfs/dbraw/zinc/64/94/09/1071649409.db2.gz UNDHCCMVPATTRL-WDONWYDGSA-N 0 1 686.447 5.888 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1 ZINC000409000574 1071649422 /nfs/dbraw/zinc/64/94/22/1071649422.db2.gz XOYIVHMEIMVWLH-SANMLTNESA-N 0 1 718.329 6.745 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Br)c3O)sc2=N1 ZINC000409034154 1071763016 /nfs/dbraw/zinc/76/30/16/1071763016.db2.gz GZDSZAYSYKHPJS-BJJGPXNVSA-N 0 1 670.807 5.471 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409043641 1071857209 /nfs/dbraw/zinc/85/72/09/1071857209.db2.gz SNLYJZSLVUHEKE-YOKWNPFVSA-N 0 1 628.342 5.182 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Cl)c3O)sc2=N1 ZINC000409040856 1071886386 /nfs/dbraw/zinc/88/63/86/1071886386.db2.gz YWJBIOYNEUVATG-IOKRJLGCSA-N 0 1 670.807 5.471 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Cl)c3O)sc2=N1 ZINC000409050777 1071955716 /nfs/dbraw/zinc/95/57/16/1071955716.db2.gz ZPXZMGCJKCLZEF-BJJGPXNVSA-N 0 1 626.356 5.362 40 0 KKABMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409096619 1072232830 /nfs/dbraw/zinc/23/28/30/1072232830.db2.gz KNDZNOGVEACYTG-ZKZBLMLZSA-N 0 1 596.536 5.278 40 0 KKABMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409098359 1072331695 /nfs/dbraw/zinc/33/16/95/1072331695.db2.gz OMRPMDDPYOXQKN-ZKZBLMLZSA-N 0 1 640.987 5.387 40 0 KKABMN CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1 ZINC000409337506 1072493426 /nfs/dbraw/zinc/49/34/26/1072493426.db2.gz VVTAVNWAMDQGGO-MRXNPFEDSA-N 0 1 721.555 6.092 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000409372387 1072645543 /nfs/dbraw/zinc/64/55/43/1072645543.db2.gz MVLUKTXWXXDOQP-SANMLTNESA-N 0 1 506.986 5.646 40 0 KKABMN Cc1ccc(Cn2cc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3ccccc32)cc1 ZINC000409369604 1072657438 /nfs/dbraw/zinc/65/74/38/1072657438.db2.gz QWCHDAWOGLSNLC-UHFFFAOYSA-N 0 1 579.704 7.986 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(Cc3ccc(I)cc3)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409369645 1072658036 /nfs/dbraw/zinc/65/80/36/1072658036.db2.gz UKRFMEIBJKRSBL-UHFFFAOYSA-N 0 1 691.573 8.283 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)cc1 ZINC000409368609 1072663647 /nfs/dbraw/zinc/66/36/47/1072663647.db2.gz DYWNILRSISQETA-UHFFFAOYSA-N 0 1 526.783 5.306 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc2OCc2cccc(Cl)c2)cc1 ZINC000409368070 1072667207 /nfs/dbraw/zinc/66/72/07/1072667207.db2.gz MQXBPWOTFDXYBW-UHFFFAOYSA-N 0 1 577.084 7.907 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)c1 ZINC000409367901 1072667765 /nfs/dbraw/zinc/66/77/65/1072667765.db2.gz NNPCFZXMKBNINO-UHFFFAOYSA-N 0 1 507.011 6.802 40 0 KKABMN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)c2cccc(Cl)c2)cc1 ZINC000409173106 1072728969 /nfs/dbraw/zinc/72/89/69/1072728969.db2.gz JSCQCKQSTJWSFB-UHFFFAOYSA-N 0 1 646.143 5.001 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c1 ZINC000409412421 1072787703 /nfs/dbraw/zinc/78/77/03/1072787703.db2.gz WOVUSQXOROTYLY-UHFFFAOYSA-N 0 1 554.837 5.923 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c1 ZINC000409412156 1072790570 /nfs/dbraw/zinc/79/05/70/1072790570.db2.gz SGHIUIFVJDWEMW-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 ZINC000409412048 1072791636 /nfs/dbraw/zinc/79/16/36/1072791636.db2.gz QLXCNBQWPUAMKM-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c1 ZINC000409411897 1072792856 /nfs/dbraw/zinc/79/28/56/1072792856.db2.gz NCGMPCICFHFRNE-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)c1C ZINC000409411564 1072794855 /nfs/dbraw/zinc/79/48/55/1072794855.db2.gz JGNGQVYNBOCDLI-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409181222 1072800324 /nfs/dbraw/zinc/80/03/24/1072800324.db2.gz ZMAVDOUWBGCUJL-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)cc1 ZINC000409410883 1072801539 /nfs/dbraw/zinc/80/15/39/1072801539.db2.gz RVWIWLFQWJTLEL-UHFFFAOYSA-N 0 1 574.055 5.641 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)cc1C ZINC000409409949 1072807680 /nfs/dbraw/zinc/80/76/80/1072807680.db2.gz KENHOHMDJJXCQJ-UHFFFAOYSA-N 0 1 500.020 5.148 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000409410029 1072808048 /nfs/dbraw/zinc/80/80/48/1072808048.db2.gz KPJRKURENVDVNQ-UHFFFAOYSA-N 0 1 657.770 6.431 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)cc1 ZINC000409409881 1072809212 /nfs/dbraw/zinc/80/92/12/1072809212.db2.gz JUDHHTYZUQBVMO-UHFFFAOYSA-N 0 1 624.955 6.809 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c(C)c1 ZINC000409409554 1072810615 /nfs/dbraw/zinc/81/06/15/1072810615.db2.gz HYGRNOFWWBZPGB-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccco4)cc3)cc2)c1 ZINC000409407792 1072819731 /nfs/dbraw/zinc/81/97/31/1072819731.db2.gz HVJQOUUSPVOZPN-GDLZYMKVSA-N 0 1 593.683 5.124 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409407736 1072819838 /nfs/dbraw/zinc/81/98/38/1072819838.db2.gz HBMZQPGOVJIBGJ-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)Nc1ccc(Br)c(Cl)c1 ZINC000409194419 1072843030 /nfs/dbraw/zinc/84/30/30/1072843030.db2.gz LERNWTFFRIMZCO-LHHJGKSTSA-N 0 1 719.520 5.692 40 0 KKABMN O=C(CN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O)Nc1ccccc1Cl ZINC000409230728 1073068937 /nfs/dbraw/zinc/06/89/37/1073068937.db2.gz FVIWSLLQRDHNOJ-VGOFMYFVSA-N 0 1 593.624 5.088 40 0 KKABMN CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1 ZINC000020968664 1073199068 /nfs/dbraw/zinc/19/90/68/1073199068.db2.gz ACOLVJAWAJNSAC-UHFFFAOYSA-N 0 1 516.425 5.824 40 0 KKABMN O=C(Nc1ccc2[nH]c(-c3ccc(-c4nc5ccc(NC(=O)C(F)(F)F)cc5[nH]4)cc3)nc2c1)C(F)(F)F ZINC000000828314 551545809 /nfs/dbraw/zinc/54/58/09/551545809.db2.gz CRUHGAZNRPIGET-UHFFFAOYSA-N 0 1 532.404 5.775 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000001277842 551635995 /nfs/dbraw/zinc/63/59/95/551635995.db2.gz NGPGDNUELGEEOY-DYKCOLQBSA-N 0 1 550.655 5.601 40 0 KKABMN COc1cc2ccnc([C@@]3(OC(=O)c4ccccc4)CCN4CCc5cc(OC)c(OC)cc5[C@@H]4C3)c2cc1OC ZINC000001562494 551684333 /nfs/dbraw/zinc/68/43/33/551684333.db2.gz BFWMMRHBHRTHRY-OOOSNSGVSA-N 0 1 554.643 5.715 40 0 KKABMN CN(C)Cc1c(Br)c(-c2ccc(Br)cc2)oc1-c1ccc(Br)cc1 ZINC000001595068 551685506 /nfs/dbraw/zinc/68/55/06/551685506.db2.gz PAIPDVKEHYGTRN-UHFFFAOYSA-N 0 1 514.055 6.963 40 0 KKABMN CCN1CC[C@](O)(c2ccc(Oc3ccc(F)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1 ZINC000005823024 552510342 /nfs/dbraw/zinc/51/03/42/552510342.db2.gz GMXBLSPFZOFZHR-CDZUIXILSA-N 0 1 529.583 6.962 40 0 KKABMN O=C(CCCCCCCCCCCC[C@H]1C=CCC1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000008615524 553102519 /nfs/dbraw/zinc/10/25/19/553102519.db2.gz BOEBNOMLPFTERD-VWLOTQADSA-N 0 1 511.732 7.468 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1F)c1ccccc1Cl ZINC000008810465 553148439 /nfs/dbraw/zinc/14/84/39/553148439.db2.gz JPTBCZNVDJVNCH-UHFFFAOYSA-N 0 1 507.292 6.204 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1F)c1cccc(Cl)c1 ZINC000008810306 553148548 /nfs/dbraw/zinc/14/85/48/553148548.db2.gz AHMLMIANLMOTSD-UHFFFAOYSA-N 0 1 507.292 6.204 40 0 KKABMN COc1cccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000009013205 553199897 /nfs/dbraw/zinc/19/98/97/553199897.db2.gz NZRGXNYNQIZRMS-BESNRVDSSA-N 0 1 506.602 5.284 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000009015637 553200326 /nfs/dbraw/zinc/20/03/26/553200326.db2.gz ITEQSXGFUXVWLH-QNNAYCHJSA-N 0 1 516.622 5.913 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000009015601 553200412 /nfs/dbraw/zinc/20/04/12/553200412.db2.gz NEFDMADXSQLBSS-NIWNGRQCSA-N 0 1 525.048 6.319 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)CC2)cc1 ZINC000009063148 553205290 /nfs/dbraw/zinc/20/52/90/553205290.db2.gz GDIGQAPASMSCLM-UHFFFAOYSA-N 0 1 513.663 5.800 40 0 KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000009063613 553205502 /nfs/dbraw/zinc/20/55/02/553205502.db2.gz JGCQYVLLIJNVOZ-UHFFFAOYSA-N 0 1 516.038 5.439 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)C(=C(O)c1ccccc1F)[C@@]21C(=O)Nc2ccccc21 ZINC000009109302 553209922 /nfs/dbraw/zinc/20/99/22/553209922.db2.gz FXNTZKVFCSKVPN-NIWNGRQCSA-N 0 1 508.593 5.804 40 0 KKABMN COc1ccc([C@@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1OC ZINC000009428291 553260371 /nfs/dbraw/zinc/26/03/71/553260371.db2.gz MRXXEVAMHJFKHQ-GOLOZOOMSA-N 0 1 524.679 7.843 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 ZINC000010363504 553335512 /nfs/dbraw/zinc/33/55/12/553335512.db2.gz RSCFXXMIECQNJE-UHFFFAOYSA-N 0 1 518.660 6.349 40 0 KKABMN CCc1cc([C@@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000012290231 553356776 /nfs/dbraw/zinc/35/67/76/553356776.db2.gz YZKJFDSIHXVWBS-SSEXGKCCSA-N 0 1 512.694 7.746 40 0 KKABMN CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065114 553444624 /nfs/dbraw/zinc/44/46/24/553444624.db2.gz MORWGSUGVDIAMI-AREMUKBSSA-N 0 1 502.638 5.605 40 0 KKABMN CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013499377 553465265 /nfs/dbraw/zinc/46/52/65/553465265.db2.gz IHTIEPYSALKOPJ-MUUNZHRXSA-N 0 1 530.673 5.256 40 0 KKABMN CCC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013499377 553465268 /nfs/dbraw/zinc/46/52/68/553465268.db2.gz IHTIEPYSALKOPJ-MUUNZHRXSA-N 0 1 530.673 5.256 40 0 KKABMN CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499353 553465354 /nfs/dbraw/zinc/46/53/54/553465354.db2.gz YLYDICXIXJBHEB-HHHXNRCGSA-N 0 1 518.637 5.387 40 0 KKABMN CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499353 553465355 /nfs/dbraw/zinc/46/53/55/553465355.db2.gz YLYDICXIXJBHEB-HHHXNRCGSA-N 0 1 518.637 5.387 40 0 KKABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1C ZINC000013672941 553482300 /nfs/dbraw/zinc/48/23/00/553482300.db2.gz VXVWAORTHOLIRM-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000014153657 553503631 /nfs/dbraw/zinc/50/36/31/553503631.db2.gz QKMXTLCHNJSAAE-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)cc1 ZINC000014154009 553503837 /nfs/dbraw/zinc/50/38/37/553503837.db2.gz RDEUPMUBJAQUDK-UHFFFAOYSA-N 0 1 509.480 5.766 40 0 KKABMN Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 ZINC000014153887 553503865 /nfs/dbraw/zinc/50/38/65/553503865.db2.gz ZEIRSABTTARYBS-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000014155456 553505119 /nfs/dbraw/zinc/50/51/19/553505119.db2.gz HXHLEAKYXJGOPQ-UHFFFAOYSA-N 0 1 500.020 5.231 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3ccc(C)cc3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000016311022 553559751 /nfs/dbraw/zinc/55/97/51/553559751.db2.gz MWGXOBQTJNRAQQ-UHFFFAOYSA-N 0 1 501.560 5.831 40 0 KKABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4C)c(O)c3ON2c2ccccc2)cc1Br ZINC000018169026 553606815 /nfs/dbraw/zinc/60/68/15/553606815.db2.gz VOGICXLSCLNYCX-SGNDLWITSA-N 0 1 507.384 5.126 40 0 KKABMN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1 ZINC000079183234 553666350 /nfs/dbraw/zinc/66/63/50/553666350.db2.gz TVGNSDOGCLLGGR-AXYDJBGISA-N 0 1 694.953 10.888 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)cc1Cl ZINC000020494793 553667348 /nfs/dbraw/zinc/66/73/48/553667348.db2.gz GUOCFUDFWJFYGV-IBGZPJMESA-N 0 1 512.075 5.933 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1Cl ZINC000020494793 553667345 /nfs/dbraw/zinc/66/73/45/553667345.db2.gz GUOCFUDFWJFYGV-IBGZPJMESA-N 0 1 512.075 5.933 40 0 KKABMN COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@H]3c3ccc(OC)c(OC)c3)c2c1 ZINC000095101290 553700354 /nfs/dbraw/zinc/70/03/54/553700354.db2.gz FMORTTSGFOLUMF-GDLZYMKVSA-N 0 1 508.578 5.372 40 0 KKABMN O=C(NCCCN1CCN(CCCNC(=O)Nc2ccc(-c3ccccc3)cc2)CC1)Nc1ccc(-c2ccccc2)cc1 ZINC000022584815 553747521 /nfs/dbraw/zinc/74/75/21/553747521.db2.gz ZOBRWSUVLTVTEM-UHFFFAOYSA-N 0 1 590.772 6.362 40 0 KKABMN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866397 553763738 /nfs/dbraw/zinc/76/37/38/553763738.db2.gz BKYCKZIKDZGWLE-XIFFEERXSA-N 0 1 573.745 5.689 40 0 KKABMN Cc1cccc2c1NC(=O)[C@@]21C(C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000097955169 553829441 /nfs/dbraw/zinc/82/94/41/553829441.db2.gz JRJCDJXJYQTVKJ-AWTHXPCVSA-N 0 1 532.427 5.316 40 0 KKABMN C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc2N1C(=O)c1ccccc1 ZINC000028207116 553838209 /nfs/dbraw/zinc/83/82/09/553838209.db2.gz COEQBHKILUVXQD-HXUWFJFHSA-N 0 1 500.645 6.230 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1Cl ZINC000030858237 553858945 /nfs/dbraw/zinc/85/89/45/553858945.db2.gz WONMORURULNZLU-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)ccc1Cl ZINC000030860636 553859252 /nfs/dbraw/zinc/85/92/52/553859252.db2.gz GFAKUDZEXSIMBJ-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c(C)c1 ZINC000030866287 553859813 /nfs/dbraw/zinc/85/98/13/553859813.db2.gz DUTKZTHQIHUQAH-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN CCCCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116578 553865059 /nfs/dbraw/zinc/86/50/59/553865059.db2.gz LJQDBOPKZHTAAE-UHFFFAOYSA-N 0 1 502.228 5.223 40 0 KKABMN CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116679 553865320 /nfs/dbraw/zinc/86/53/20/553865320.db2.gz LAGSZEBKMIDXCW-JTQLQIEISA-N 0 1 502.228 5.221 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)n1 ZINC000038756322 554276606 /nfs/dbraw/zinc/27/66/06/554276606.db2.gz VCQQEEDAUWQFCB-UHFFFAOYSA-N 0 1 511.456 5.073 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)c(C)c1 ZINC000039755858 554280396 /nfs/dbraw/zinc/28/03/96/554280396.db2.gz VQXJRMLFBTZNGB-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100308662 554297567 /nfs/dbraw/zinc/29/75/67/554297567.db2.gz NVKOUKMGSGGRGN-UHFFFAOYSA-N 0 1 526.412 5.472 40 0 KKABMN CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1Br ZINC000100310070 554299517 /nfs/dbraw/zinc/29/95/17/554299517.db2.gz KAMASBBOKNPNRI-UHFFFAOYSA-N 0 1 553.070 5.205 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc2c(Br)cccc12 ZINC000100311115 554300659 /nfs/dbraw/zinc/30/06/59/554300659.db2.gz SVJRWNJUAINBEE-UHFFFAOYSA-N 0 1 538.195 7.131 40 0 KKABMN COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC ZINC000044842488 554304033 /nfs/dbraw/zinc/30/40/33/554304033.db2.gz RKHSBKRVZZQNTB-UHFFFAOYSA-N 0 1 503.020 5.047 40 0 KKABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c(Cl)c2)cc1 ZINC000044875248 554307182 /nfs/dbraw/zinc/30/71/82/554307182.db2.gz MBMWYWCZEMZRAB-UHFFFAOYSA-N 0 1 512.075 5.365 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000044904128 554309718 /nfs/dbraw/zinc/30/97/18/554309718.db2.gz GVJQXEBOFOVOAU-VWLOTQADSA-N 0 1 515.075 6.283 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)ccc1Cl ZINC000044948245 554310467 /nfs/dbraw/zinc/31/04/67/554310467.db2.gz OSMUGGUPRUNPAI-MHZLTWQESA-N 0 1 505.039 6.277 40 0 KKABMN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)ccc1Cl ZINC000044949463 554310801 /nfs/dbraw/zinc/31/08/01/554310801.db2.gz XPEUNAOSZCGVQN-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1O[C@@H](C)CC ZINC000100426587 554388721 /nfs/dbraw/zinc/38/87/21/554388721.db2.gz DHJWEZGWCLEEJH-XJFSIINWSA-N 0 1 596.768 9.012 40 0 KKABMN O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5cccc(Cl)c5)C4)[n-]n31)CCN(Cc1cccc(Cl)c1)C2 ZINC000100493066 554403497 /nfs/dbraw/zinc/40/34/97/554403497.db2.gz QXGJLOJKOPFYOE-OAQYLSRUSA-N 0 1 522.480 5.680 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059857963 554455434 /nfs/dbraw/zinc/45/54/34/554455434.db2.gz BWFHWPCKUMFFHZ-UHFFFAOYSA-N 0 1 621.781 6.070 40 0 KKABMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1O[C@@H](C)CC ZINC000100750243 554465969 /nfs/dbraw/zinc/46/59/69/554465969.db2.gz GFYWSKZRDYFRCN-WTQODHIZSA-N 0 1 554.687 7.841 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059888318 554470996 /nfs/dbraw/zinc/47/09/96/554470996.db2.gz NXIFICSXRFCKDP-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028311 554492087 /nfs/dbraw/zinc/49/20/87/554492087.db2.gz LUNMRRRJCCROEJ-UHFFFAOYSA-N 0 1 620.540 5.035 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4s3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988484 554549141 /nfs/dbraw/zinc/54/91/41/554549141.db2.gz OIJLGJYEWBPWBJ-UHFFFAOYSA-N 0 1 544.610 6.132 40 0 KKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998661 554551559 /nfs/dbraw/zinc/55/15/59/554551559.db2.gz HASRIPWUGSAWNO-WAINPOFTSA-N 0 1 595.663 5.523 40 0 KKABMN Cc1c(Cl)cccc1-n1c(O)c2c(c1O)[C@@H](c1cc3ccccc3nc1Cl)N(c1ccccc1)O2 ZINC000101038347 554567350 /nfs/dbraw/zinc/56/73/50/554567350.db2.gz XECHRCZXJANQFM-SMIHKQSGSA-N 0 1 504.373 5.901 40 0 KKABMN Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)C(=C(O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]1C=C2 ZINC000101064321 554571116 /nfs/dbraw/zinc/57/11/16/554571116.db2.gz QTHCPGDTQYIYRO-IANDGLOUSA-N 0 1 589.489 6.614 40 0 KKABMN Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)C(=C(O)c3ccc(Br)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]1C=C2 ZINC000101064322 554571239 /nfs/dbraw/zinc/57/12/39/554571239.db2.gz QTHCPGDTQYIYRO-CDACFMRSSA-N 0 1 589.489 6.614 40 0 KKABMN CC(C)(C)c1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000101076321 554577804 /nfs/dbraw/zinc/57/78/04/554577804.db2.gz UTCYUDYBHIVTMJ-KLJDGLGGSA-N 0 1 577.519 6.801 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000101091111 554582099 /nfs/dbraw/zinc/58/20/99/554582099.db2.gz AWTMRMZOPKALKI-ULNSLHSMSA-N 0 1 534.568 5.274 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000101115475 554642834 /nfs/dbraw/zinc/64/28/34/554642834.db2.gz FGYBWTFVCYLGRF-PVHODMMVSA-N 0 1 524.960 5.610 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000101168882 554661237 /nfs/dbraw/zinc/66/12/37/554661237.db2.gz YOUZGMQPDKYUSK-ULNSLHSMSA-N 0 1 530.621 5.714 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101189406 554670243 /nfs/dbraw/zinc/67/02/43/554670243.db2.gz KWKZEBNITZMECM-AYQJTBPPSA-N 0 1 534.612 6.024 40 0 KKABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3cccc(Cl)c3)c(O)c2ON1c1ccccc1 ZINC000101209424 554678262 /nfs/dbraw/zinc/67/82/62/554678262.db2.gz WYUHGIYAMHANNI-FSSWDIPSSA-N 0 1 513.775 5.162 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(OCC)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101218108 554685308 /nfs/dbraw/zinc/68/53/08/554685308.db2.gz WZVOTJPLDFAAHD-ULNSLHSMSA-N 0 1 530.621 5.714 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(OCC)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101218108 554685311 /nfs/dbraw/zinc/68/53/11/554685311.db2.gz WZVOTJPLDFAAHD-ULNSLHSMSA-N 0 1 530.621 5.714 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102190987 554894059 /nfs/dbraw/zinc/89/40/59/554894059.db2.gz HYIHZOXHVDKUTQ-NFCWHMTKSA-N 0 1 594.755 7.748 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191240 554894271 /nfs/dbraw/zinc/89/42/71/554894271.db2.gz PRZDKXSSSNBCCY-GCLYCDDRSA-N 0 1 552.674 6.741 40 0 KKABMN CC1=C[C@H]2N(c3ccc(Cl)cc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102191383 554894705 /nfs/dbraw/zinc/89/47/05/554894705.db2.gz KXURFAPLYHJJQG-RKVFUFCESA-N 0 1 581.156 7.517 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102546768 554959427 /nfs/dbraw/zinc/95/94/27/554959427.db2.gz QYVYGXIWUJOHGA-YUAZUINTSA-N 0 1 566.701 7.194 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102551854 554962285 /nfs/dbraw/zinc/96/22/85/554962285.db2.gz PWVNPKHAWAWJDD-NPDJUGFLSA-N 0 1 553.102 6.881 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000102554870 554963768 /nfs/dbraw/zinc/96/37/68/554963768.db2.gz SQNVYPDRDQGODL-BQFNBOMDSA-N 0 1 596.727 7.140 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102557356 554965279 /nfs/dbraw/zinc/96/52/79/554965279.db2.gz GKEDSRMNCNPPAI-QGJGWMSESA-N 0 1 580.728 7.666 40 0 KKABMN CCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c4c(cccc41)C(=O)N3)c1ccccc21 ZINC000102628860 554988751 /nfs/dbraw/zinc/98/87/51/554988751.db2.gz NQIUHUHMGYIRPZ-UHFFFAOYSA-N 0 1 542.613 6.761 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1Cl ZINC000102696506 555011314 /nfs/dbraw/zinc/01/13/14/555011314.db2.gz AJCRHBDURXXWFB-OUMGQCLNSA-N 0 1 533.517 9.132 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1Cl ZINC000102696509 555011394 /nfs/dbraw/zinc/01/13/94/555011394.db2.gz AJCRHBDURXXWFB-GQNLQQCJSA-N 0 1 533.517 9.132 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000102739860 555028674 /nfs/dbraw/zinc/02/86/74/555028674.db2.gz NVXWALLRGFWALS-OZNIXHKMSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC ZINC000102739860 555028677 /nfs/dbraw/zinc/02/86/77/555028677.db2.gz NVXWALLRGFWALS-OZNIXHKMSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC ZINC000102757381 555049929 /nfs/dbraw/zinc/04/99/29/555049929.db2.gz YOUZGMQPDKYUSK-SSBOKUKZSA-N 0 1 530.621 5.714 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102758713 555050623 /nfs/dbraw/zinc/05/06/23/555050623.db2.gz DMHNEUYLYCQTPN-MJSOWUPRSA-N 0 1 534.612 6.024 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000102760923 555052405 /nfs/dbraw/zinc/05/24/05/555052405.db2.gz RKPQVONPAYTESG-FUPPJEDESA-N 0 1 543.801 5.258 40 0 KKABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3cccc(Cl)c3)c(O)c2ON1c1ccccc1 ZINC000102761962 555053038 /nfs/dbraw/zinc/05/30/38/555053038.db2.gz WYUHGIYAMHANNI-BHIFYINESA-N 0 1 513.775 5.162 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(C(C)=O)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102762943 555053402 /nfs/dbraw/zinc/05/34/02/555053402.db2.gz RAYJLBGXBQZTPU-OZNIXHKMSA-N 0 1 514.578 5.128 40 0 KKABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000102766292 555055305 /nfs/dbraw/zinc/05/53/05/555055305.db2.gz YCCPIQFTOOLLBA-YLMAEMGQSA-N 0 1 532.427 5.316 40 0 KKABMN CCc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+]2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000102775617 555062749 /nfs/dbraw/zinc/06/27/49/555062749.db2.gz DEXFPUZLJYSAEO-DFRCUKIOSA-N 0 1 527.624 5.417 40 0 KKABMN CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000102775617 555062750 /nfs/dbraw/zinc/06/27/50/555062750.db2.gz DEXFPUZLJYSAEO-DFRCUKIOSA-N 0 1 527.624 5.417 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102869884 555099854 /nfs/dbraw/zinc/09/98/54/555099854.db2.gz QXMRFAOQGSOMCQ-FKGBSIOTSA-N 0 1 575.064 6.513 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000102892901 555129601 /nfs/dbraw/zinc/12/96/01/555129601.db2.gz JLXABJXTIHIMBM-NBJHOTSESA-N 0 1 565.094 6.956 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102892944 555129686 /nfs/dbraw/zinc/12/96/86/555129686.db2.gz VIQSGCVZJLASTE-CWDXJPQLSA-N 0 1 554.646 6.250 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102893097 555129862 /nfs/dbraw/zinc/12/98/62/555129862.db2.gz CMMYHEXUPJBYIO-HREFQMLDSA-N 0 1 586.757 7.727 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102895264 555134070 /nfs/dbraw/zinc/13/40/70/555134070.db2.gz VMXXIZXSKCFXJO-JCUDBWTNSA-N 0 1 579.121 7.210 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000102931172 555158655 /nfs/dbraw/zinc/15/86/55/555158655.db2.gz OIRWBXMOGKGXBN-KCHLEUMXSA-N 0 1 599.437 5.728 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2ccccc2)C(=C(O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000103518943 555424176 /nfs/dbraw/zinc/42/41/76/555424176.db2.gz HZGSWTBAPPLUJK-FKGBSIOTSA-N 0 1 542.610 6.380 40 0 KKABMN COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000103520986 555426152 /nfs/dbraw/zinc/42/61/52/555426152.db2.gz ATZUGKXQINDWCH-CUTZTJRCSA-N 0 1 570.645 5.950 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)c(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103547088 555441351 /nfs/dbraw/zinc/44/13/51/555441351.db2.gz RZDHPPMODFUPJA-HXBWQCRLSA-N 0 1 586.644 5.569 40 0 KKABMN COc1ccc([C@@H](NCc2ccccc2)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000103616189 555456235 /nfs/dbraw/zinc/45/62/35/555456235.db2.gz MTRCMXSXBNSWIM-PYVRYMSLSA-N 0 1 583.794 9.632 40 0 KKABMN O=C1C(=Nc2ccc(OCc3ccccc3)cc2)C[C@@H](c2ccccc2)N1c1ccc(OCc2ccccc2)cc1 ZINC000103692542 555463015 /nfs/dbraw/zinc/46/30/15/555463015.db2.gz CTQNTXKLIMQXND-DHUJRADRSA-N 0 1 538.647 7.929 40 0 KKABMN COc1ccc([C@@H]2C=C(Nc3cccc(-c4ccccc4)c3)C(=O)N2c2cccc(-c3ccccc3)c2)cc1 ZINC000103753630 555468282 /nfs/dbraw/zinc/46/82/82/555468282.db2.gz NBKZKYIBPNRJFJ-UMSFTDKQSA-N 0 1 508.621 8.113 40 0 KKABMN COc1ccc([C@H]2CC(=Nc3ccc(OCc4ccccc4)cc3)C(=O)N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000103753574 555468298 /nfs/dbraw/zinc/46/82/98/555468298.db2.gz DQQNSORHMZOMRJ-PSXMRANNSA-N 0 1 568.673 7.937 40 0 KKABMN O=C(Nc1ccc2nc(-c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)[nH]c2c1)C12CC3CC(CC(C3)C1)C2 ZINC000103772866 555475606 /nfs/dbraw/zinc/47/56/06/555475606.db2.gz KWKDHENSVHIAHD-UHFFFAOYSA-N 0 1 548.731 7.540 40 0 KKABMN O=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000104091643 571373525 /nfs/dbraw/zinc/37/35/25/571373525.db2.gz JAKBBRWOUVTXDQ-UUQNIDNHSA-N 0 1 546.026 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/nfs/dbraw/zinc/06/94/43/572069443.db2.gz SYDFWGQHEZUNED-UHFFFAOYSA-N 0 1 587.506 7.020 40 0 KKABMN CCC[C@@H](CC)OC(=O)N[C@H](N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 ZINC000299754588 572134067 /nfs/dbraw/zinc/13/40/67/572134067.db2.gz XFVQQPKIWVJXPD-DICHSLLOSA-N 0 1 629.762 5.443 40 0 KKABMN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000238950189 572189431 /nfs/dbraw/zinc/18/94/31/572189431.db2.gz WXIZXILJEQMMHV-GYEZETPSSA-N 0 1 680.926 10.498 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)c(C)c1 ZINC000408542841 572211166 /nfs/dbraw/zinc/21/11/66/572211166.db2.gz AWWPFCLGZBWHAG-UHFFFAOYSA-N 0 1 551.133 7.611 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)c1 ZINC000408543307 572212304 /nfs/dbraw/zinc/21/23/04/572212304.db2.gz CSNCEMKCPAURDL-UHFFFAOYSA-N 0 1 548.064 5.940 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000408543957 572214091 /nfs/dbraw/zinc/21/40/91/572214091.db2.gz GJPKUBMFHISSLG-UHFFFAOYSA-N 0 1 535.647 5.157 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)c1 ZINC000408544237 572214701 /nfs/dbraw/zinc/21/47/01/572214701.db2.gz BNNUPPJHSMKANL-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)c(C)c1 ZINC000408544354 572215389 /nfs/dbraw/zinc/21/53/89/572215389.db2.gz GYZUACLJSIBHPA-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)c(OC)c1 ZINC000408544684 572216186 /nfs/dbraw/zinc/21/61/86/572216186.db2.gz IOAVDDBKHIYONI-UHFFFAOYSA-N 0 1 525.023 5.169 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2Cl)c1C ZINC000408545891 572221417 /nfs/dbraw/zinc/22/14/17/572221417.db2.gz BFGYOMYCPKCTCO-UHFFFAOYSA-N 0 1 512.031 5.246 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)cc1C ZINC000408546137 572222111 /nfs/dbraw/zinc/22/21/11/572222111.db2.gz CKKXHOGKPDRDEA-UHFFFAOYSA-N 0 1 521.038 6.589 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)sc2c1CCCC2 ZINC000408546576 572223621 /nfs/dbraw/zinc/22/36/21/572223621.db2.gz UNKPEKQJQWVYLZ-UHFFFAOYSA-N 0 1 533.071 5.737 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1 ZINC000408546610 572223632 /nfs/dbraw/zinc/22/36/32/572223632.db2.gz FVPGVXFJVOXDQC-OAQYLSRUSA-N 0 1 562.091 6.501 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)cc1C ZINC000408546776 572223675 /nfs/dbraw/zinc/22/36/75/572223675.db2.gz VSCQWEWIUCCFEY-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1 ZINC000408546609 572223728 /nfs/dbraw/zinc/22/37/28/572223728.db2.gz FVPGVXFJVOXDQC-NRFANRHFSA-N 0 1 562.091 6.501 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000408546827 572224028 /nfs/dbraw/zinc/22/40/28/572224028.db2.gz GQSWCTFFNIOCRI-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c1C ZINC000408547655 572226403 /nfs/dbraw/zinc/22/64/03/572226403.db2.gz KSBNMQIZENTLOK-UHFFFAOYSA-N 0 1 521.038 6.589 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)c1C ZINC000408547709 572226793 /nfs/dbraw/zinc/22/67/93/572226793.db2.gz LQVCYEUNGOQFRC-UHFFFAOYSA-N 0 1 562.091 5.982 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)cc1 ZINC000408547776 572227234 /nfs/dbraw/zinc/22/72/34/572227234.db2.gz MREUTJZEQPVIFF-UHFFFAOYSA-N 0 1 509.480 5.766 40 0 KKABMN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000408547908 572227362 /nfs/dbraw/zinc/22/73/62/572227362.db2.gz OLKFTBGENFLMHT-UHFFFAOYSA-N 0 1 525.674 5.343 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)cc1C ZINC000408547774 572227410 /nfs/dbraw/zinc/22/74/10/572227410.db2.gz MQBQOVXRDRGCFE-UHFFFAOYSA-N 0 1 549.136 7.550 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000408548715 572229968 /nfs/dbraw/zinc/22/99/68/572229968.db2.gz TVUNFVFJQNNFEF-UHFFFAOYSA-N 0 1 664.589 5.954 40 0 KKABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000408575455 572260525 /nfs/dbraw/zinc/26/05/25/572260525.db2.gz VAYXXMVSDRJGFV-UXBLZVDNSA-N 0 1 573.502 5.318 40 0 KKABMN CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000408609701 572275829 /nfs/dbraw/zinc/27/58/29/572275829.db2.gz PYLAGOBAFVYPSG-UHFFFAOYSA-N 0 1 500.020 5.184 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)c(C)c1 ZINC000408612197 572276799 /nfs/dbraw/zinc/27/67/99/572276799.db2.gz ULWUARDKPHYFOF-UHFFFAOYSA-N 0 1 512.075 5.337 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2Cl)cc1C ZINC000408615449 572278211 /nfs/dbraw/zinc/27/82/11/572278211.db2.gz AFNGYXKUOIEBBP-UHFFFAOYSA-N 0 1 552.018 5.739 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC ZINC000408626347 572283993 /nfs/dbraw/zinc/28/39/93/572283993.db2.gz WRZDEVUQRMXTFK-UHFFFAOYSA-N 0 1 622.143 6.000 40 0 KKABMN CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)ccc21 ZINC000408627491 572284507 /nfs/dbraw/zinc/28/45/07/572284507.db2.gz MXDXKHFQEHBFOG-UHFFFAOYSA-N 0 1 518.038 6.829 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2Cl)cc1C ZINC000408630664 572286448 /nfs/dbraw/zinc/28/64/48/572286448.db2.gz WSYCHRKZDANOCW-UHFFFAOYSA-N 0 1 540.085 6.026 40 0 KKABMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 ZINC000408637004 572293950 /nfs/dbraw/zinc/29/39/50/572293950.db2.gz FFCVTHCIKRWLCT-UHFFFAOYSA-N 0 1 568.124 5.735 40 0 KKABMN CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cnn(Cc3ccccc3)c2)CC1 ZINC000257240436 572310230 /nfs/dbraw/zinc/31/02/30/572310230.db2.gz HTMPFKVMGORSCV-UHFFFAOYSA-N 0 1 522.693 5.641 40 0 KKABMN O=C([O-])c1sc2ccccc2c1C[C@@H]1CCC[N@@H+]1CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257301824 572316065 /nfs/dbraw/zinc/31/60/65/572316065.db2.gz SABTXTCANHUCLL-SFHVURJKSA-N 0 1 509.628 5.432 40 0 KKABMN O=C([O-])c1sc2ccccc2c1C[C@@H]1CCC[N@H+]1CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257301824 572316067 /nfs/dbraw/zinc/31/60/67/572316067.db2.gz SABTXTCANHUCLL-SFHVURJKSA-N 0 1 509.628 5.432 40 0 KKABMN COc1ccc(-c2csc(NC(=O)C[N@@H+]3CCC[C@H]3Cc3c4ccccc4sc3C(=O)[O-])n2)cc1 ZINC000257317131 572317495 /nfs/dbraw/zinc/31/74/95/572317495.db2.gz VINDNTPZVZFGTO-KRWDZBQOSA-N 0 1 507.637 5.377 40 0 KKABMN COc1ccc(-c2csc(NC(=O)C[N@H+]3CCC[C@H]3Cc3c4ccccc4sc3C(=O)[O-])n2)cc1 ZINC000257317131 572317496 /nfs/dbraw/zinc/31/74/96/572317496.db2.gz VINDNTPZVZFGTO-KRWDZBQOSA-N 0 1 507.637 5.377 40 0 KKABMN C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(CCCn3ccnc3)Cc3cccc(F)c3)cc1OC2(C)C ZINC000257332282 572319015 /nfs/dbraw/zinc/31/90/15/572319015.db2.gz XWNYIKZLQQHYKH-GFPVVPEVSA-N 0 1 583.748 7.721 40 0 KKABMN O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000067997816 1069681394 /nfs/dbraw/zinc/68/13/94/1069681394.db2.gz NYNOXQKYMUGVGH-CLJLJLNGSA-N 0 1 690.480 6.467 40 0 KKABMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CN(Cc3ccco3)Cc3ccco3)nc(C)n2)cc1OC ZINC000067870593 1069681503 /nfs/dbraw/zinc/68/15/03/1069681503.db2.gz DMDNOGJDJCXPRQ-LLGBQNBKSA-N 0 1 528.653 5.535 40 0 biogenic,in-vitro KKABMN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CN(Cc3ccco3)Cc3ccco3)nc(C)n2)cc1OC ZINC000067870593 1069681508 /nfs/dbraw/zinc/68/15/08/1069681508.db2.gz DMDNOGJDJCXPRQ-LLGBQNBKSA-N 0 1 528.653 5.535 40 0 biogenic,in-vitro KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000408813899 1069979213 /nfs/dbraw/zinc/97/92/13/1069979213.db2.gz DYXRZSBNCUUWPK-RUZDIDTESA-N 0 1 541.431 6.299 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408921183 1070228324 /nfs/dbraw/zinc/22/83/24/1070228324.db2.gz MFKPWEALPWMUEB-BQKWAYIGSA-N 0 1 717.379 5.017 40 0 KKABMN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n21 ZINC000408955397 1070319502 /nfs/dbraw/zinc/31/95/02/1070319502.db2.gz QMCGTFRPQDEVRR-WQLLJXGDSA-N 0 1 748.231 5.031 40 0 KKABMN C=C1N=C(SCc2cccc3ccccc32)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991814 1070359000 /nfs/dbraw/zinc/35/90/00/1070359000.db2.gz QZWMYTBCPBZMMK-VWLOTQADSA-N 0 1 506.624 5.636 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c(Cl)c1Cl ZINC000409113781 1070539332 /nfs/dbraw/zinc/53/93/32/1070539332.db2.gz NWJCLCYHJZQQMW-UHFFFAOYSA-N 0 1 521.831 5.257 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c(OC)c1 ZINC000409167067 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COc1cc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCCn1ccnc1 ZINC000585271768 1071023089 /nfs/dbraw/zinc/02/30/89/1071023089.db2.gz NXSJBROOJWWLOK-MUUNZHRXSA-N 0 1 514.066 5.037 40 0 KKABMN Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3cccc(OCCCN4CCCCCC4=O)c3)C2)cc(C)c1Cl ZINC000585274122 1071031849 /nfs/dbraw/zinc/03/18/49/1071031849.db2.gz WGNYNLVGWXQZAG-PMERELPUSA-N 0 1 529.121 5.534 40 0 KKABMN COc1ccc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCN1CCCCCC1=O ZINC000585280272 1071036434 /nfs/dbraw/zinc/03/64/34/1071036434.db2.gz LJWNXLHCWHVICG-WJOKGBTCSA-N 0 1 559.147 5.543 40 0 KKABMN O=C(CN1C(=O)S/C(=C\c2cc(I)c(O)c(I)c2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000408879309 1071077690 /nfs/dbraw/zinc/07/76/90/1071077690.db2.gz DXQKSPOZBILEGC-NSIKDUERSA-N 0 1 674.176 5.295 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 ZINC000408925277 1071079002 /nfs/dbraw/zinc/07/90/02/1071079002.db2.gz OHZVPDQRHDQEGN-UHFFFAOYSA-N 0 1 614.145 5.676 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408924202 1071083978 /nfs/dbraw/zinc/08/39/78/1071083978.db2.gz DJXDCXDQWMBDTF-UHFFFAOYSA-N 0 1 648.590 6.254 40 0 KKABMN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n32)cc1 ZINC000408920680 1071100820 /nfs/dbraw/zinc/10/08/20/1071100820.db2.gz KHZTXQJKAIOLJF-BYHQVZLYSA-N 0 1 638.403 5.139 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408927326 1071198573 /nfs/dbraw/zinc/19/85/73/1071198573.db2.gz POVPVKDWUTYUIA-GLSAMTQTSA-N 0 1 717.379 5.017 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000408711353 1071498147 /nfs/dbraw/zinc/49/81/47/1071498147.db2.gz LJWTXWIVPWUVHI-UHFFFAOYSA-N 0 1 565.673 5.166 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=N[C@H]1c1cccc(Br)c1 ZINC000408985224 1071501794 /nfs/dbraw/zinc/50/17/94/1071501794.db2.gz AHVORUIEXGJADD-NRFANRHFSA-N 0 1 536.879 5.620 40 0 KKABMN C=C1N=C(SCC(=O)Nc2cccc(Cl)c2C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408985224 1071501798 /nfs/dbraw/zinc/50/17/98/1071501798.db2.gz AHVORUIEXGJADD-NRFANRHFSA-N 0 1 536.879 5.620 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 ZINC000408710436 1071508406 /nfs/dbraw/zinc/50/84/06/1071508406.db2.gz RYCNMDROUTXWKR-UHFFFAOYSA-N 0 1 546.064 5.448 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000408726269 1071513296 /nfs/dbraw/zinc/51/32/96/1071513296.db2.gz MRXGSBKAULJMPD-GXPYYPFNSA-N 0 1 705.368 5.033 40 0 KKABMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000408733533 1071552665 /nfs/dbraw/zinc/55/26/65/1071552665.db2.gz YZGRESDBUGDMAZ-ZJTZAHLKSA-N 0 1 639.557 5.897 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]1c1cccc(Br)c1 ZINC000408990878 1071584584 /nfs/dbraw/zinc/58/45/84/1071584584.db2.gz ORNOXQWFTUMWJE-JOCHJYFZSA-N 0 1 516.461 5.275 40 0 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764.148 5.628 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c(Cl)c1Cl ZINC000409119024 1072439057 /nfs/dbraw/zinc/43/90/57/1072439057.db2.gz RSERCUOAYIHEEQ-UHFFFAOYSA-N 0 1 566.282 5.366 40 0 KKABMN CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1 ZINC000409337505 1072493362 /nfs/dbraw/zinc/49/33/62/1072493362.db2.gz VVTAVNWAMDQGGO-INIZCTEOSA-N 0 1 721.555 6.092 40 0 KKABMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cc(Br)ccc1Br ZINC000409373050 1072643519 /nfs/dbraw/zinc/64/35/19/1072643519.db2.gz WAPVHFJUDJRUGO-UHFFFAOYSA-N 0 1 502.619 5.381 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc2OCc2ccc(Cl)cc2)cc1 ZINC000409368927 1072661405 /nfs/dbraw/zinc/66/14/05/1072661405.db2.gz SPGWBNLBHDSMKV-UHFFFAOYSA-N 0 1 577.084 7.907 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000409368165 1072666107 /nfs/dbraw/zinc/66/61/07/1072666107.db2.gz NZXXQUZRDKYZBS-UHFFFAOYSA-N 0 1 627.144 9.061 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Cl)ccc2OCc2cccc(Cl)c2)cc1 ZINC000409368029 1072666665 /nfs/dbraw/zinc/66/66/65/1072666665.db2.gz QDLZUJHANWODBH-UHFFFAOYSA-N 0 1 611.529 8.561 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)cc1 ZINC000409381372 1072712672 /nfs/dbraw/zinc/71/26/72/1072712672.db2.gz LUUGDIRAFPBAGH-UHFFFAOYSA-N 0 1 505.039 6.292 40 0 KKABMN COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)c2ccccc2)cc1 ZINC000409173954 1072723793 /nfs/dbraw/zinc/72/37/93/1072723793.db2.gz QDABHGMDWBRNJB-ZXVVBBHZSA-N 0 1 544.629 5.693 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)cc1C ZINC000409412731 1072786396 /nfs/dbraw/zinc/78/63/96/1072786396.db2.gz ZSOADKONUCSTNX-UHFFFAOYSA-N 0 1 551.133 7.611 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)c(C)c1 ZINC000409412732 1072786515 /nfs/dbraw/zinc/78/65/15/1072786515.db2.gz ZTZCYLDUCPHWPZ-UHFFFAOYSA-N 0 1 528.255 6.426 40 0 KKABMN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000409411125 1072798323 /nfs/dbraw/zinc/79/83/23/1072798323.db2.gz CSXOZHSXWPWVDF-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4)c3)cc2)cc1 ZINC000409411164 1072799014 /nfs/dbraw/zinc/79/90/14/1072799014.db2.gz DVGKGEDXBJQGMI-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)cc1C ZINC000409411146 1072799103 /nfs/dbraw/zinc/79/91/03/1072799103.db2.gz DFRHKXBWUKHDMY-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c1 ZINC000409410677 1072801975 /nfs/dbraw/zinc/80/19/75/1072801975.db2.gz ZRAVSMBHDWTFMB-UHFFFAOYSA-N 0 1 503.329 6.374 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c1 ZINC000409410264 1072806579 /nfs/dbraw/zinc/80/65/79/1072806579.db2.gz UOXOZZISFBNHPG-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409409358 1072811063 /nfs/dbraw/zinc/81/10/63/1072811063.db2.gz OAMXROXMERPVBO-UHFFFAOYSA-N 0 1 648.590 6.254 40 0 KKABMN Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H]([C@@H]1F)N2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC001542979607 1073173836 /nfs/dbraw/zinc/17/38/36/1073173836.db2.gz HMRMOIPZWJGLDG-ZLILOBPGSA-N 0 1 531.667 5.899 40 0 KKABMN COCc1nc([C@H](NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)c2ccccc2)n[nH]1 ZINC001547138273 1073175788 /nfs/dbraw/zinc/17/57/88/1073175788.db2.gz FCFZJJZECSZFQA-HOQRGPBESA-N 0 1 756.853 6.298 40 0 KKABMN COc1cc([C@H](CC(=O)NC[C@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139115 1073184113 /nfs/dbraw/zinc/18/41/13/1073184113.db2.gz JWJFXGGPASITAC-LGXAAPQCSA-N 0 1 792.923 6.572 40 0 KKABMN 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1 500.201 5.809 40 0 KKABMN O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000003947406 552423420 /nfs/dbraw/zinc/42/34/20/552423420.db2.gz GQZUMHBXRLZLNV-UHFFFAOYSA-N 0 1 555.654 6.167 40 0 KKABMN Cc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3C(=O)c3ccccc3Cl)[nH]c2c1 ZINC000008780951 553144204 /nfs/dbraw/zinc/14/42/04/553144204.db2.gz VPNXJVHOCFSURF-UHFFFAOYSA-N 0 1 514.832 6.249 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1F)c1ccc(Cl)cc1 ZINC000008810140 553148188 /nfs/dbraw/zinc/14/81/88/553148188.db2.gz ZTVYNNMYPTXGSF-UHFFFAOYSA-N 0 1 513.015 6.683 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1F)c1ccc(Cl)cc1 ZINC000008810147 553148213 /nfs/dbraw/zinc/14/82/13/553148213.db2.gz UZPZCOFPSGIQMM-UHFFFAOYSA-N 0 1 507.292 6.204 40 0 KKABMN CC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000008835223 553161519 /nfs/dbraw/zinc/16/15/19/553161519.db2.gz JVSNWHVBUZQIFC-UHFFFAOYSA-N 0 1 502.228 5.079 40 0 KKABMN O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1cc(I)ccc1Cl ZINC000008892764 553176776 /nfs/dbraw/zinc/17/67/76/553176776.db2.gz YTRYMLAUEUWMHH-UHFFFAOYSA-N 0 1 501.560 5.084 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062822 553205225 /nfs/dbraw/zinc/20/52/25/553205225.db2.gz HNYDSLWLXCKTHO-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063239 553205254 /nfs/dbraw/zinc/20/52/54/553205254.db2.gz GFSXIEIFECHKLR-UHFFFAOYSA-N 0 1 502.011 5.131 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(Cl)c4)cc3)CC2)cc1 ZINC000009063154 553205263 /nfs/dbraw/zinc/20/52/63/553205263.db2.gz FSSDNPMJDPBOPH-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN CC(=O)[C@H]1C(=C(O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009109955 553210021 /nfs/dbraw/zinc/21/00/21/553210021.db2.gz RXRRNGSZPYTQOJ-YKKMPQLRSA-N 0 1 503.385 5.556 40 0 KKABMN CC(=O)[C@H]1C(=C(O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c4ccccc4ccc3N12 ZINC000009111266 553210320 /nfs/dbraw/zinc/21/03/20/553210320.db2.gz NGUMLAHLDICPQS-YZALVSPHSA-N 0 1 519.000 6.055 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]23c2ccccc2)cc1 ZINC000009360776 553248606 /nfs/dbraw/zinc/24/86/06/553248606.db2.gz FNZXIFBKXLEKKS-YCVRVPNXSA-N 0 1 510.977 5.722 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009360776 553248607 /nfs/dbraw/zinc/24/86/07/553248607.db2.gz FNZXIFBKXLEKKS-YCVRVPNXSA-N 0 1 510.977 5.722 40 0 KKABMN CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065080 553444373 /nfs/dbraw/zinc/44/43/73/553444373.db2.gz YZAUBFJXFUWSIZ-HHHXNRCGSA-N 0 1 514.674 5.474 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c1C ZINC000014153961 553503869 /nfs/dbraw/zinc/50/38/69/553503869.db2.gz YUYPPIMWNUDXMF-UHFFFAOYSA-N 0 1 511.800 5.912 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2cccc(Cl)c2)ccc1Cl ZINC000014154582 553504396 /nfs/dbraw/zinc/50/43/96/553504396.db2.gz HCJYLSUEFZYSQH-UHFFFAOYSA-N 0 1 509.480 5.766 40 0 KKABMN CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688553 553573073 /nfs/dbraw/zinc/57/30/73/553573073.db2.gz SUDKKWUTYQDIEA-UHFFFAOYSA-N 0 1 513.234 7.163 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000018069438 553603459 /nfs/dbraw/zinc/60/34/59/553603459.db2.gz YOUZGMQPDKYUSK-AWCRTANDSA-N 0 1 530.621 5.714 40 0 KKABMN COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccccc2)cc1 ZINC000020452247 553651597 /nfs/dbraw/zinc/65/15/97/553651597.db2.gz IQOORIAWCVILHW-NLRVBDNBSA-N 0 1 514.607 5.082 40 0 KKABMN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)ccc1Cl ZINC000020452791 553651981 /nfs/dbraw/zinc/65/19/81/553651981.db2.gz LSLKMEPDLMIDFD-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN COC(=O)C(=C(O)C(=O)Nc1ccccc1OC)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000073352749 553653611 /nfs/dbraw/zinc/65/36/11/553653611.db2.gz OVMHGDGCPAZSJH-AREMUKBSSA-N 0 1 552.612 5.136 40 0 KKABMN O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCCC4)cc(Br)c3[nH]2)cc1)C1CCCCC1 ZINC000020478839 553657444 /nfs/dbraw/zinc/65/74/44/553657444.db2.gz RPLLVSAMUKHDKA-UHFFFAOYSA-N 0 1 523.475 7.030 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1Cl ZINC000020490527 553660336 /nfs/dbraw/zinc/66/03/36/553660336.db2.gz RGMUIVGFPRQQDM-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)n1 ZINC000020108858 553691699 /nfs/dbraw/zinc/69/16/99/553691699.db2.gz FSKVYGDJUYUEFZ-HAVVHWLPSA-N 0 1 504.999 5.419 40 0 KKABMN CC(C)C(=O)[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059566 553725140 /nfs/dbraw/zinc/72/51/40/553725140.db2.gz GQGGAQUHBXLZMT-XZWHSSHBSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC ZINC000022531860 553745426 /nfs/dbraw/zinc/74/54/26/553745426.db2.gz ZFBLPMGNZGAZPU-QGZVFWFLSA-N 0 1 503.020 5.266 40 0 KKABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC ZINC000022531864 553745435 /nfs/dbraw/zinc/74/54/35/553745435.db2.gz ZFBLPMGNZGAZPU-KRWDZBQOSA-N 0 1 503.020 5.266 40 0 KKABMN COc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000022593920 553747928 /nfs/dbraw/zinc/74/79/28/553747928.db2.gz JKRLPKPFJZYJAE-JHOUSYSJSA-N 0 1 502.658 6.104 40 0 KKABMN NC(=O)[C@@H]1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000022851754 553760711 /nfs/dbraw/zinc/76/07/11/553760711.db2.gz IWMYIWLIESDFRZ-MHZLTWQESA-N 0 1 604.529 5.266 40 0 in-man KKABMN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869310 553764461 /nfs/dbraw/zinc/76/44/61/553764461.db2.gz OSGMYRCSWFOIEI-MGBGTMOVSA-N 0 1 589.744 5.525 40 0 KKABMN Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870202 553765243 /nfs/dbraw/zinc/76/52/43/553765243.db2.gz PRXITXGOVKKXHV-DHUJRADRSA-N 0 1 595.751 5.676 40 0 KKABMN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022871687 553765520 /nfs/dbraw/zinc/76/55/20/553765520.db2.gz WVAHWUPOFBSAIR-XIFFEERXSA-N 0 1 573.745 5.825 40 0 KKABMN Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872787 553766165 /nfs/dbraw/zinc/76/61/65/553766165.db2.gz AATVUTSIEGVYPD-PGUFJCEWSA-N 0 1 595.751 5.676 40 0 KKABMN CCOC(=O)c1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2c1CCCC2 ZINC000023253820 553771576 /nfs/dbraw/zinc/77/15/76/553771576.db2.gz POLMALVQJHLPQX-UHFFFAOYSA-N 0 1 517.695 5.149 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000097954229 553822196 /nfs/dbraw/zinc/82/21/96/553822196.db2.gz QUTMYCXWAXWEMC-GSDHBNRESA-N 0 1 541.431 6.232 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1OC ZINC000097954387 553822925 /nfs/dbraw/zinc/82/29/25/553822925.db2.gz LRMJHMLBWTVHRI-GSDHBNRESA-N 0 1 541.431 6.232 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000097954499 553823504 /nfs/dbraw/zinc/82/35/04/553823504.db2.gz KJDHSCHCWVWFPI-DTXPUJKBSA-N 0 1 544.648 6.104 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000097954499 553823507 /nfs/dbraw/zinc/82/35/07/553823507.db2.gz KJDHSCHCWVWFPI-DTXPUJKBSA-N 0 1 544.648 6.104 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000097954473 553823544 /nfs/dbraw/zinc/82/35/44/553823544.db2.gz FHDYXOUHSLSYQA-ULNSLHSMSA-N 0 1 530.621 5.714 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000097954473 553823545 /nfs/dbraw/zinc/82/35/45/553823545.db2.gz FHDYXOUHSLSYQA-ULNSLHSMSA-N 0 1 530.621 5.714 40 0 KKABMN COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@@H]21 ZINC000097956264 553837404 /nfs/dbraw/zinc/83/74/04/553837404.db2.gz XZLDJIMNFYMIEX-BFLUCZKCSA-N 0 1 536.411 5.702 40 0 KKABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC ZINC000030872943 553860405 /nfs/dbraw/zinc/86/04/05/553860405.db2.gz USRWEBGYWXXXPF-KRWDZBQOSA-N 0 1 503.020 5.266 40 0 KKABMN Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000032116356 553864698 /nfs/dbraw/zinc/86/46/98/553864698.db2.gz AAFIVNGUZNHAHR-UHFFFAOYSA-N 0 1 512.385 5.163 40 0 KKABMN Cc1ccccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000032116407 553864891 /nfs/dbraw/zinc/86/48/91/553864891.db2.gz YTZVBCQVLBDQOP-UHFFFAOYSA-N 0 1 512.385 5.163 40 0 KKABMN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@H](C3)CN(C)C4)c1OC ZINC000033354441 553929763 /nfs/dbraw/zinc/92/97/63/553929763.db2.gz GBCVQFRXHFMNCA-VAVYLYDRSA-N 0 1 682.814 6.760 40 0 KKABMN COc1ccc(-c2nc(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3[nH]2)cc1COc1ccc(C)cc1 ZINC000036611052 554225600 /nfs/dbraw/zinc/22/56/00/554225600.db2.gz QJNHFTSUTSFTPD-UHFFFAOYSA-N 0 1 511.525 6.423 40 0 KKABMN CCOC(=O)[C@]1(C=C(O)c2ccc(Cl)cc2)C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](CC)C(=O)c1ccccc1 ZINC000100130060 554225818 /nfs/dbraw/zinc/22/58/18/554225818.db2.gz HFWUKLXEBJDHNV-WHOFMZINSA-N 0 1 597.889 6.837 40 0 KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000038752896 554275757 /nfs/dbraw/zinc/27/57/57/554275757.db2.gz BEBFRODYRFZEQM-RUZDIDTESA-N 0 1 515.075 6.283 40 0 KKABMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1 ZINC000042966573 554297090 /nfs/dbraw/zinc/29/70/90/554297090.db2.gz HYWXBDQAYLPMIX-UHFFFAOYSA-N 0 1 607.702 6.779 40 0 KKABMN COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100308801 554297586 /nfs/dbraw/zinc/29/75/86/554297586.db2.gz JEESWQQWMHNGPF-UHFFFAOYSA-N 0 1 532.803 5.752 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000100308989 554297886 /nfs/dbraw/zinc/29/78/86/554297886.db2.gz ZJWPNZAMUBTARU-UHFFFAOYSA-N 0 1 613.287 7.112 40 0 KKABMN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Cl ZINC000100309238 554298220 /nfs/dbraw/zinc/29/82/20/554298220.db2.gz OHAHOWAJYQIIBW-UHFFFAOYSA-N 0 1 532.803 5.752 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100309828 554299340 /nfs/dbraw/zinc/29/93/40/554299340.db2.gz JEPUAXHVDNKYOO-UHFFFAOYSA-N 0 1 544.188 7.782 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(COc2ccccc2)cc1 ZINC000100311071 554300610 /nfs/dbraw/zinc/30/06/10/554300610.db2.gz NDOSJKWUZFAMHI-UHFFFAOYSA-N 0 1 574.456 6.669 40 0 KKABMN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Br ZINC000100311305 554300937 /nfs/dbraw/zinc/30/09/37/554300937.db2.gz VDVFUCAMSZDGNL-UHFFFAOYSA-N 0 1 591.281 6.251 40 0 KKABMN O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100311327 554300979 /nfs/dbraw/zinc/30/09/79/554300979.db2.gz QFKPMDYHUSWERS-UHFFFAOYSA-N 0 1 548.871 6.222 40 0 KKABMN CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044839323 554303868 /nfs/dbraw/zinc/30/38/68/554303868.db2.gz ANXMDWBGMWDSDC-SANMLTNESA-N 0 1 504.608 5.754 40 0 KKABMN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000044844026 554304129 /nfs/dbraw/zinc/30/41/29/554304129.db2.gz CHXNPOAQNQELGH-RUZDIDTESA-N 0 1 520.607 5.454 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)cc1C ZINC000044874268 554307023 /nfs/dbraw/zinc/30/70/23/554307023.db2.gz WIGQKGNEKUBRRK-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000044884980 554307945 /nfs/dbraw/zinc/30/79/45/554307945.db2.gz YDFXZUQREZAQQV-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(C)=O ZINC000100426561 554388709 /nfs/dbraw/zinc/38/87/09/554388709.db2.gz NDFQGAPAMMDGMJ-NYGAACBFSA-N 0 1 540.660 7.451 40 0 KKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000059662953 554421087 /nfs/dbraw/zinc/42/10/87/554421087.db2.gz HASRIPWUGSAWNO-CMKKOEAFSA-N 0 1 595.663 5.523 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1 ZINC000059853675 554454895 /nfs/dbraw/zinc/45/48/95/554454895.db2.gz NFPGIVBHRWJIGK-UHFFFAOYSA-N 0 1 561.103 7.230 40 0 KKABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059858084 554455353 /nfs/dbraw/zinc/45/53/53/554455353.db2.gz SKVCDKVQJGOWND-UHFFFAOYSA-N 0 1 609.726 5.037 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000059883421 554460293 /nfs/dbraw/zinc/46/02/93/554460293.db2.gz NCOPWEBPCDALDG-UHFFFAOYSA-N 0 1 547.680 6.451 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059883421 554460298 /nfs/dbraw/zinc/46/02/98/554460298.db2.gz NCOPWEBPCDALDG-UHFFFAOYSA-N 0 1 547.680 6.451 40 0 KKABMN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c2ccc(C)cc2)cc1 ZINC000059884413 554462470 /nfs/dbraw/zinc/46/24/70/554462470.db2.gz VUDBWMNUVTZUSF-UHFFFAOYSA-N 0 1 623.753 5.346 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)n1 ZINC000059923315 554473281 /nfs/dbraw/zinc/47/32/81/554473281.db2.gz VBLGLTFYWOPBAR-UHFFFAOYSA-N 0 1 534.663 5.318 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000059924769 554476130 /nfs/dbraw/zinc/47/61/30/554476130.db2.gz DEXNKGQZNKNCED-UHFFFAOYSA-N 0 1 612.733 5.839 40 0 KKABMN CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000060028307 554492105 /nfs/dbraw/zinc/49/21/05/554492105.db2.gz DMWXRTVTCTYYLJ-UHFFFAOYSA-N 0 1 582.729 5.072 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 ZINC000060028333 554492288 /nfs/dbraw/zinc/49/22/88/554492288.db2.gz JIIRANJSGBSCJR-UHFFFAOYSA-N 0 1 541.673 6.598 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000060043100 554497208 /nfs/dbraw/zinc/49/72/08/554497208.db2.gz OUHMEYJBYQIMPU-MUUNZHRXSA-N 0 1 579.103 5.562 40 0 KKABMN CN(C)[P@@]1(NN(c2ccccc2)c2ccccc2)=NC(NN(c2ccccc2)c2ccccc2)=NC(C(Cl)(Cl)Cl)=N1 ZINC000100930144 554526436 /nfs/dbraw/zinc/52/64/36/554526436.db2.gz LFRJUVJPTCHPMM-VQJSHJPSSA-N 0 1 625.932 8.318 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4o3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988489 554549168 /nfs/dbraw/zinc/54/91/68/554549168.db2.gz UYOVXXJGFKEGDR-UHFFFAOYSA-N 0 1 528.542 5.663 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101064368 554571480 /nfs/dbraw/zinc/57/14/80/554571480.db2.gz FSIUZZMJEWPRPO-ZQPSKXNCSA-N 0 1 569.499 6.428 40 0 KKABMN CCCOc1ccc(-n2c(O)c3c(c2O)[C@@H](c2cc4ccccc4nc2Cl)N(c2ccccc2)O3)cc1 ZINC000101064742 554572694 /nfs/dbraw/zinc/57/26/94/554572694.db2.gz HZSICYNQWBCOCM-CYXNTTPDSA-N 0 1 513.981 5.728 40 0 KKABMN Cc1[nH]c2ccccc2c1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000101075926 554577395 /nfs/dbraw/zinc/57/73/95/554577395.db2.gz ZNEGYHPAXNBYEZ-SGNDLWITSA-N 0 1 502.368 5.290 40 0 KKABMN CC(C)(C)c1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000101076317 554577775 /nfs/dbraw/zinc/57/77/75/554577775.db2.gz UTCYUDYBHIVTMJ-OBDYRVMHSA-N 0 1 577.519 6.801 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000101152521 554657839 /nfs/dbraw/zinc/65/78/39/554657839.db2.gz LMJKUQKVRQKBDU-PVHODMMVSA-N 0 1 542.950 5.749 40 0 KKABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101252520 554694217 /nfs/dbraw/zinc/69/42/17/554694217.db2.gz QQLFJLVMQCIPOZ-PKTNWEFCSA-N 0 1 500.595 5.542 40 0 KKABMN Cc1ccc(C(=O)[C@@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102190981 554894074 /nfs/dbraw/zinc/89/40/74/554894074.db2.gz HYIHZOXHVDKUTQ-VSIIBWRJSA-N 0 1 594.755 7.748 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191245 554894303 /nfs/dbraw/zinc/89/43/03/554894303.db2.gz PRZDKXSSSNBCCY-HREFQMLDSA-N 0 1 552.674 6.741 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191254 554894320 /nfs/dbraw/zinc/89/43/20/554894320.db2.gz YBGXFHSCFMYWJF-WQDCPGLISA-N 0 1 587.119 7.395 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191315 554894551 /nfs/dbraw/zinc/89/45/51/554894551.db2.gz GUWOERFYNJKZIU-RAESKKBESA-N 0 1 593.148 7.456 40 0 KKABMN CC1=C[C@@H]2N(c3ccc(Cl)cc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102191389 554894588 /nfs/dbraw/zinc/89/45/88/554894588.db2.gz KXURFAPLYHJJQG-REYBDAFNSA-N 0 1 581.156 7.517 40 0 KKABMN CC(C)Cc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191437 554894981 /nfs/dbraw/zinc/89/49/81/554894981.db2.gz QPAIKQZCNOUISO-QJYBTNCXSA-N 0 1 567.129 7.127 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](OC(=O)c1ccccc1)c1cccnc1 ZINC000102410723 554923329 /nfs/dbraw/zinc/92/33/29/554923329.db2.gz NUHDFIJMLCFSNM-DZDCFGCNSA-N 0 1 569.723 9.085 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102546771 554959375 /nfs/dbraw/zinc/95/93/75/554959375.db2.gz QYVYGXIWUJOHGA-MOJVCKTQSA-N 0 1 566.701 7.194 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102551693 554962257 /nfs/dbraw/zinc/96/22/57/554962257.db2.gz ODLMDFGRYDHVQJ-MTAHYTDLSA-N 0 1 624.737 7.201 40 0 KKABMN Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102557446 554965240 /nfs/dbraw/zinc/96/52/40/554965240.db2.gz IZNQXJDTNLMEAP-WLDYPGBFSA-N 0 1 559.065 6.813 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102559525 554966807 /nfs/dbraw/zinc/96/68/07/554966807.db2.gz SNCHPGRCAVKONL-AWCRTANDSA-N 0 1 619.899 6.741 40 0 KKABMN Oc1c2c(c(O)n1-c1ccc(Br)cc1)[C@H](c1cc3ccccc3nc1Cl)N(c1ccccc1)O2 ZINC000102731909 555023734 /nfs/dbraw/zinc/02/37/34/555023734.db2.gz KQNQGMTYKQPGDF-VJBWXMMDSA-N 0 1 534.797 5.702 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000102744913 555036429 /nfs/dbraw/zinc/03/64/29/555036429.db2.gz AEFDWUVQUGACEF-SSBOKUKZSA-N 0 1 534.568 5.274 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000102745053 555036691 /nfs/dbraw/zinc/03/66/91/555036691.db2.gz FGYBWTFVCYLGRF-GMQQYTKMSA-N 0 1 524.960 5.610 40 0 KKABMN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102866340 555095509 /nfs/dbraw/zinc/09/55/09/555095509.db2.gz XDLGDMKLZCIDCX-AWCRTANDSA-N 0 1 552.558 5.413 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102866415 555095740 /nfs/dbraw/zinc/09/57/40/555095740.db2.gz LNTCLMHEGZCQOO-PJERLBPMSA-N 0 1 582.700 6.894 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102866419 555095802 /nfs/dbraw/zinc/09/58/02/555095802.db2.gz LNTCLMHEGZCQOO-YUAZUINTSA-N 0 1 582.700 6.894 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000102866965 555096416 /nfs/dbraw/zinc/09/64/16/555096416.db2.gz DEWWSCGSCXXTIC-PKTNWEFCSA-N 0 1 589.431 6.272 40 0 KKABMN CCCCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102884647 555113883 /nfs/dbraw/zinc/11/38/83/555113883.db2.gz FQWBONXCEUBIIV-ASFOCJHKSA-N 0 1 560.738 7.398 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1 ZINC000102885287 555115421 /nfs/dbraw/zinc/11/54/21/555115421.db2.gz GYJZEXAULJKPHL-KCHLEUMXSA-N 0 1 554.986 5.619 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc3c(c1)OCO3)[C@@]21C(=O)Nc2ccccc21 ZINC000102887069 555118257 /nfs/dbraw/zinc/11/82/57/555118257.db2.gz GUAGTPGUTGYUGT-IEMSDXTESA-N 0 1 554.602 5.662 40 0 KKABMN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102888768 555122171 /nfs/dbraw/zinc/12/21/71/555122171.db2.gz AKQDAIATEXOWTH-QKJFBPPTSA-N 0 1 567.129 7.271 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102889621 555124191 /nfs/dbraw/zinc/12/41/91/555124191.db2.gz CEUVDOPQEYOOPU-RAESKKBESA-N 0 1 558.703 6.947 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102890784 555126132 /nfs/dbraw/zinc/12/61/32/555126132.db2.gz PCDDREDJSVDBSH-GCLYCDDRSA-N 0 1 552.674 6.804 40 0 KKABMN Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102894608 555132803 /nfs/dbraw/zinc/13/28/03/555132803.db2.gz MRBCRXCYBAFLPE-UPVLHCIQSA-N 0 1 551.067 6.566 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102895525 555134639 /nfs/dbraw/zinc/13/46/39/555134639.db2.gz KBDZSYVWOIXFFL-XCKVCADESA-N 0 1 573.092 7.149 40 0 KKABMN CCN(CC)CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000103418451 555398365 /nfs/dbraw/zinc/39/83/65/555398365.db2.gz WPCUSWJTOVTLFC-UHFFFAOYSA-N 0 1 534.314 5.022 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1Cl)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000103521486 555426553 /nfs/dbraw/zinc/42/65/53/555426553.db2.gz IMJXXWXDHQVWRC-YQQRZDPSSA-N 0 1 545.038 6.586 40 0 KKABMN Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)C(=C(O)c3ccc4c(c3)OCO4)[C@@]3(C(=O)Nc4ccccc43)[C@@H]1C=C2 ZINC000103531647 555431801 /nfs/dbraw/zinc/43/18/01/555431801.db2.gz ZBKAONJLZFUVIC-ZPNDBRHUSA-N 0 1 554.602 5.580 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103536961 555436309 /nfs/dbraw/zinc/43/63/09/555436309.db2.gz UNNOOPIXWZNMAT-QNNAYCHJSA-N 0 1 532.621 5.613 40 0 KKABMN O=C1C(=Nc2ccc(OCc3ccccc3)cc2)C[C@H](c2ccccc2)N1c1ccc(OCc2ccccc2)cc1 ZINC000103692538 555463093 /nfs/dbraw/zinc/46/30/93/555463093.db2.gz CTQNTXKLIMQXND-PGUFJCEWSA-N 0 1 538.647 7.929 40 0 KKABMN CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(C3CCCC3)nc(-c3ccncc3)n2)cc1 ZINC000008623400 560209928 /nfs/dbraw/zinc/20/99/28/560209928.db2.gz WNJFKHPSQUWUDO-ITHJLQSDSA-N 0 1 525.697 6.746 40 0 biogenic,in-vitro KKABMN CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nc(-c3ccncc3)n2)cc1 ZINC000008623400 560209930 /nfs/dbraw/zinc/20/99/30/560209930.db2.gz WNJFKHPSQUWUDO-ITHJLQSDSA-N 0 1 525.697 6.746 40 0 biogenic,in-vitro KKABMN CC(=O)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nc(-c3ccncc3)n2)cc1 ZINC000008623444 571360489 /nfs/dbraw/zinc/36/04/89/571360489.db2.gz ILYCSQIHWMYWNZ-OIKPOIBNSA-N 0 1 525.653 5.825 40 0 biogenic,in-vitro KKABMN O=c1/c(=C/c2cc(Cl)cc(Cl)c2O)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000104656044 571383893 /nfs/dbraw/zinc/38/38/93/571383893.db2.gz ZFJKJPKGKLWOJD-IZBTWGKQSA-N 0 1 584.322 6.094 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104660010 571384886 /nfs/dbraw/zinc/38/48/86/571384886.db2.gz LSGDVBDKXYCCTE-LYRGBEMXSA-N 0 1 594.328 5.549 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccco4)cc3)cc2)c(OC)c1 ZINC000105895178 571409281 /nfs/dbraw/zinc/40/92/81/571409281.db2.gz FVLWYPIHROTIRG-LJAQVGFWSA-N 0 1 593.683 5.124 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000107601723 571420373 /nfs/dbraw/zinc/42/03/73/571420373.db2.gz DESYCNUXFDXUOC-UHFFFAOYSA-N 0 1 576.483 5.847 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c(C)c1 ZINC000107578852 571420431 /nfs/dbraw/zinc/42/04/31/571420431.db2.gz KLFPUBKTPHKVET-UHFFFAOYSA-N 0 1 541.497 6.213 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)c(C)c1 ZINC000107752794 571420975 /nfs/dbraw/zinc/42/09/75/571420975.db2.gz YBZMVESHZLZFSU-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c1 ZINC000108313037 571423092 /nfs/dbraw/zinc/42/30/92/571423092.db2.gz IQFFLPDTBAMTTC-UHFFFAOYSA-N 0 1 541.456 7.456 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)CC2)cc1 ZINC000108510666 571425944 /nfs/dbraw/zinc/42/59/44/571425944.db2.gz XSQNSSPTEKTBGH-UHFFFAOYSA-N 0 1 532.493 5.953 40 0 KKABMN CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057249 571426728 /nfs/dbraw/zinc/42/67/28/571426728.db2.gz PGQIIJXDFIJNPP-RUZDIDTESA-N 0 1 511.087 6.518 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c(C)c1 ZINC000109151568 571428613 /nfs/dbraw/zinc/42/86/13/571428613.db2.gz UHEWASWXRXQNOE-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c1 ZINC000109321135 571429035 /nfs/dbraw/zinc/42/90/35/571429035.db2.gz MWMNDJSXBXLGDA-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1F)c1ccc(Cl)cc1Cl ZINC000113509859 571439361 /nfs/dbraw/zinc/43/93/61/571439361.db2.gz AOMIZDIRDVHKHF-UHFFFAOYSA-N 0 1 547.460 7.337 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(C)c4)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000113620858 571441146 /nfs/dbraw/zinc/44/11/46/571441146.db2.gz WQZLJWVRINQWPV-UHFFFAOYSA-N 0 1 609.726 5.032 40 0 KKABMN COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1 ZINC000147474927 571456752 /nfs/dbraw/zinc/45/67/52/571456752.db2.gz UYUHRKLITDJEHB-UHFFFAOYSA-N 0 1 567.694 5.976 40 0 in-vitro KKABMN COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1C(C)C ZINC000223303202 571457874 /nfs/dbraw/zinc/45/78/74/571457874.db2.gz JOAYKWWOVJKUJU-HXUWFJFHSA-N 0 1 529.102 6.689 40 0 KKABMN COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C(C)C ZINC000223302936 571457902 /nfs/dbraw/zinc/45/79/02/571457902.db2.gz MJLKHDQJHYSOLK-HXUWFJFHSA-N 0 1 529.102 6.689 40 0 KKABMN O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)Nc1cccc2ccccc21 ZINC000150355919 571463180 /nfs/dbraw/zinc/46/31/80/571463180.db2.gz BIDIUDBJYBMEQG-VCHYOVAHSA-N 0 1 656.239 5.430 40 0 KKABMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1 ZINC000150383147 571467617 /nfs/dbraw/zinc/46/76/17/571467617.db2.gz LDHMHOFHMJMMKK-SAIUNTKASA-N 0 1 648.785 5.630 40 0 KKABMN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150388055 571470672 /nfs/dbraw/zinc/47/06/72/571470672.db2.gz WXIZXILJEQMMHV-QXFMEYHUSA-N 0 1 680.926 10.498 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc43)ccc2Cl)c1C ZINC000223529566 571495159 /nfs/dbraw/zinc/49/51/59/571495159.db2.gz YCAHNWMJIWPBGO-UHFFFAOYSA-N 0 1 509.027 5.720 40 0 KKABMN O=C(Nc1ccc2[nH]c(-c3ccc(-c4ccc(-c5nc6ccc(NC(=O)C78CC9CC(CC(C9)C7)C8)cc6[nH]5)cc4)cc3)nc2c1)C12CC3CC(CC(C3)C1)C2 ZINC000150444819 571499945 /nfs/dbraw/zinc/49/99/45/571499945.db2.gz NNSLOHWBXIHJFJ-UHFFFAOYSA-N 0 1 740.952 10.750 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)cc1C ZINC000223602761 571511520 /nfs/dbraw/zinc/51/15/20/571511520.db2.gz RRERIHIATMZAMM-UHFFFAOYSA-N 0 1 509.027 5.720 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000150644324 571525039 /nfs/dbraw/zinc/52/50/39/571525039.db2.gz QBRYVBBYJJPODK-SSBOKUKZSA-N 0 1 664.350 6.850 40 0 KKABMN O=c1/c(=C\c2cc(I)c(O)c(I)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163231024 571533668 /nfs/dbraw/zinc/53/36/68/571533668.db2.gz NRNFANOUEKYQRZ-LYRGBEMXSA-N 0 1 767.224 5.996 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000163547244 571536477 /nfs/dbraw/zinc/53/64/77/571536477.db2.gz IFZVZAUZBATLAM-NIQJEMAJSA-N 0 1 658.343 5.305 40 0 KKABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1CCCN1CCOCC1 ZINC000224460947 571551203 /nfs/dbraw/zinc/55/12/03/571551203.db2.gz AWTVKXLJCPQKHF-CLJLJLNGSA-N 0 1 510.107 5.053 40 0 KKABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1CCCN1CCOCC1 ZINC000224460997 571551228 /nfs/dbraw/zinc/55/12/28/571551228.db2.gz AWTVKXLJCPQKHF-FTJBHMTQSA-N 0 1 510.107 5.053 40 0 KKABMN CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c2ccccc2O1 ZINC000223847632 571560964 /nfs/dbraw/zinc/56/09/64/571560964.db2.gz UMAVGJIDZWXASE-XMMPIXPASA-N 0 1 527.086 6.570 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197825586 571565005 /nfs/dbraw/zinc/56/50/05/571565005.db2.gz QAORYOSGPXVBPD-UHFFFAOYSA-N 0 1 684.114 6.011 40 0 KKABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000197825281 571565045 /nfs/dbraw/zinc/56/50/45/571565045.db2.gz PSEABIXCXFOZFC-UHFFFAOYSA-N 0 1 660.170 5.391 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000197953402 571566221 /nfs/dbraw/zinc/56/62/21/571566221.db2.gz UIRUTNMPXRFDHG-UHFFFAOYSA-N 0 1 654.092 5.400 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000197962670 571566265 /nfs/dbraw/zinc/56/62/65/571566265.db2.gz OUFKSGDPGJWTLM-UHFFFAOYSA-N 0 1 640.065 5.092 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000197962177 571566269 /nfs/dbraw/zinc/56/62/69/571566269.db2.gz NPRKKXWTMAWWKR-UHFFFAOYSA-N 0 1 640.065 5.092 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000198316816 571567619 /nfs/dbraw/zinc/56/76/19/571567619.db2.gz LMQURVFFXLSMOC-UHFFFAOYSA-N 0 1 658.596 5.709 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000198319685 571567791 /nfs/dbraw/zinc/56/77/91/571567791.db2.gz LNNJIRSMMQJGKJ-UHFFFAOYSA-N 0 1 668.115 6.311 40 0 KKABMN COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)s2)cc1 ZINC000224562951 571575293 /nfs/dbraw/zinc/57/52/93/571575293.db2.gz WOZQOZKJYUYRMM-UHFFFAOYSA-N 0 1 529.043 5.537 40 0 KKABMN Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)s2)cc1 ZINC000224589455 571581769 /nfs/dbraw/zinc/58/17/69/571581769.db2.gz DAPIAZLLRPEUIR-UHFFFAOYSA-N 0 1 513.044 5.837 40 0 KKABMN CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000223964416 571584913 /nfs/dbraw/zinc/58/49/13/571584913.db2.gz YPBGYMNGTTVJTC-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000223971083 571586175 /nfs/dbraw/zinc/58/61/75/571586175.db2.gz BKCPKPXFDZSWCW-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000215902614 571586854 /nfs/dbraw/zinc/58/68/54/571586854.db2.gz XAVIHRQIBJCXCU-UHFFFAOYSA-N 0 1 605.525 5.408 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000215930825 571588220 /nfs/dbraw/zinc/58/82/20/571588220.db2.gz WXMAKXGRKQHSEZ-UHFFFAOYSA-N 0 1 641.775 5.850 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1C ZINC000215949266 571589008 /nfs/dbraw/zinc/58/90/08/571589008.db2.gz JQAGNAKOTHETKB-UHFFFAOYSA-N 0 1 590.145 7.560 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000215966096 571589890 /nfs/dbraw/zinc/58/98/90/571589890.db2.gz RIYHDTFUIMLEPO-UHFFFAOYSA-N 0 1 647.178 6.492 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000215970460 571590033 /nfs/dbraw/zinc/59/00/33/571590033.db2.gz PSNGNDGNJFPEFA-UHFFFAOYSA-N 0 1 620.540 5.035 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc2)n1 ZINC000215973792 571590221 /nfs/dbraw/zinc/59/02/21/571590221.db2.gz JPVJDLMCVDALEP-UHFFFAOYSA-N 0 1 525.055 5.784 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCc4ccccc4)s3)ccc2Cl)c(C)c1 ZINC000223991037 571590446 /nfs/dbraw/zinc/59/04/46/571590446.db2.gz ZLODYTRUQHSNSH-UHFFFAOYSA-N 0 1 545.111 6.154 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 ZINC000215987547 571590747 /nfs/dbraw/zinc/59/07/47/571590747.db2.gz IATONAVINKPCGC-UHFFFAOYSA-N 0 1 662.193 6.195 40 0 KKABMN 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KKABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c(C)n1CCCN1CCOCC1 ZINC000224925476 571630627 /nfs/dbraw/zinc/63/06/27/571630627.db2.gz AESZIJNOEBTGKJ-SXOMAYOGSA-N 0 1 568.585 5.470 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)c1 ZINC000225069878 571643937 /nfs/dbraw/zinc/64/39/37/571643937.db2.gz XJBHPKULSBKBFM-UHFFFAOYSA-N 0 1 525.808 5.173 40 0 KKABMN COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NC(=O)C(C)(C)C ZINC000225098575 571647020 /nfs/dbraw/zinc/64/70/20/571647020.db2.gz GDSIZFRUGILODP-XZWHSSHBSA-N 0 1 604.821 5.393 40 0 KKABMN COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NC(=O)C(C)(C)C ZINC000225098542 571647025 /nfs/dbraw/zinc/64/70/25/571647025.db2.gz GDSIZFRUGILODP-IHLOFXLRSA-N 0 1 604.821 5.393 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc2Cl)c1 ZINC000225147007 571652044 /nfs/dbraw/zinc/65/20/44/571652044.db2.gz BHDYIFPKAJJROG-UHFFFAOYSA-N 0 1 516.044 5.659 40 0 KKABMN 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CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Cl)c3O)sc2=N1 ZINC000409042340 1071871677 /nfs/dbraw/zinc/87/16/77/1071871677.db2.gz KHDNKHOGOBFAHQ-BJJGPXNVSA-N 0 1 626.356 5.362 40 0 KKABMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409096615 1072232781 /nfs/dbraw/zinc/23/27/81/1072232781.db2.gz KNDZNOGVEACYTG-QTQKINJDSA-N 0 1 596.536 5.278 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409335628 1072337145 /nfs/dbraw/zinc/33/71/45/1072337145.db2.gz XWNVVWMPQBYAPA-UHFFFAOYSA-N 0 1 579.700 5.190 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(C)C)=N[C@@H]1c1cccc(Br)c1 ZINC000409335273 1072341221 /nfs/dbraw/zinc/34/12/21/1072341221.db2.gz KSUBQEDCWPOPQB-HSZRJFAPSA-N 0 1 530.488 5.782 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccccc2C(C)C)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409335273 1072341230 /nfs/dbraw/zinc/34/12/30/1072341230.db2.gz KSUBQEDCWPOPQB-HSZRJFAPSA-N 0 1 530.488 5.782 40 0 KKABMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 ZINC000409346286 1072416436 /nfs/dbraw/zinc/41/64/36/1072416436.db2.gz MDABLNCZZARWDN-UHFFFAOYSA-N 0 1 538.098 5.726 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1CCCc1ccccc1 ZINC000409134297 1072492907 /nfs/dbraw/zinc/49/29/07/1072492907.db2.gz OPHBYMAVQUYTJX-LFIBNONCSA-N 0 1 591.208 5.271 40 0 KKABMN O=C1S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1CC1CCCCC1 ZINC000409148905 1072639345 /nfs/dbraw/zinc/63/93/45/1072639345.db2.gz UHUCBPCQCAXYHT-RIYZIHGNSA-N 0 1 522.202 5.376 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000409370804 1072651892 /nfs/dbraw/zinc/65/18/92/1072651892.db2.gz FDKJNOTXAQZYJS-RUZDIDTESA-N 0 1 527.404 5.909 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)c1C ZINC000409368732 1072662562 /nfs/dbraw/zinc/66/25/62/1072662562.db2.gz KBUXFSPUWAUNPW-UHFFFAOYSA-N 0 1 540.810 5.615 40 0 KKABMN 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5.175 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)cc1C ZINC000409411167 1072799083 /nfs/dbraw/zinc/79/90/83/1072799083.db2.gz DYNJKEOAGIQHMO-UHFFFAOYSA-N 0 1 672.534 7.483 40 0 KKABMN Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 ZINC000409411016 1072800305 /nfs/dbraw/zinc/80/03/05/1072800305.db2.gz SHLDCNGAMPHBJR-UHFFFAOYSA-N 0 1 504.439 5.065 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c1 ZINC000409410432 1072804989 /nfs/dbraw/zinc/80/49/89/1072804989.db2.gz MXFMINOHUFUIIB-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c1 ZINC000409410077 1072807049 /nfs/dbraw/zinc/80/70/49/1072807049.db2.gz SYFLMQDWSVAWSR-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409409851 1072808647 /nfs/dbraw/zinc/80/86/47/1072808647.db2.gz JMBHCEDKBXFTHK-UHFFFAOYSA-N 0 1 610.928 6.501 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c1 ZINC000409409635 1072809347 /nfs/dbraw/zinc/80/93/47/1072809347.db2.gz PPRUWRCJAARLKM-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)ccc2Cl)cc1 ZINC000409409455 1072809775 /nfs/dbraw/zinc/80/97/75/1072809775.db2.gz PBGDNEITYRIVEI-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)cc2)cc1Cl ZINC000409409290 1072811984 /nfs/dbraw/zinc/81/19/84/1072811984.db2.gz GVZVSBUSIYEAMN-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2Cl)c1 ZINC000409408111 1072817967 /nfs/dbraw/zinc/81/79/67/1072817967.db2.gz IQFBUTPDCBZZPR-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN CCC(CC)c1cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)n1 ZINC000067870934 1072900286 /nfs/dbraw/zinc/90/02/86/1072900286.db2.gz BEOQITRUWSBWHT-VCTRFXNDSA-N 0 1 541.740 7.166 40 0 biogenic,in-vitro KKABMN CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)n1 ZINC000067870934 1072900299 /nfs/dbraw/zinc/90/02/99/1072900299.db2.gz BEOQITRUWSBWHT-VCTRFXNDSA-N 0 1 541.740 7.166 40 0 biogenic,in-vitro KKABMN COc1cc([C@@H](CC(=O)NC2CCN([C@@H]3CCc4ccccc4NC3=O)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138724 1073180301 /nfs/dbraw/zinc/18/03/01/1073180301.db2.gz QRVJNYZJFLFBLQ-NKPPDARJSA-N 0 1 797.946 6.662 40 0 KKABMN COCc1nc([C@@H](Cc2ccccc2)NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)n[nH]1 ZINC001547138923 1073182252 /nfs/dbraw/zinc/18/22/52/1073182252.db2.gz WECFHMFPZRAXHK-LGXAAPQCSA-N 0 1 770.880 6.492 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001096268 551607611 /nfs/dbraw/zinc/60/76/11/551607611.db2.gz QHZWOKIZDNTZLP-UHFFFAOYSA-N 0 1 597.690 5.086 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000001283189 551636729 /nfs/dbraw/zinc/63/67/29/551636729.db2.gz FFRCNKAHTCNNMI-ULNSLHSMSA-N 0 1 552.558 5.413 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000002590051 552132136 /nfs/dbraw/zinc/13/21/36/552132136.db2.gz NHINCRXLCFMLQI-JUQCDRLLSA-N 0 1 561.037 6.205 40 0 KKABMN CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005119224 552494017 /nfs/dbraw/zinc/49/40/17/552494017.db2.gz OXDYVXYZOPLSHL-ACHIHNKUSA-N 0 1 623.819 5.224 40 0 KKABMN CCN1CC[C@@](O)(c2ccc(Oc3ccc(F)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1 ZINC000005823025 552510279 /nfs/dbraw/zinc/51/02/79/552510279.db2.gz GMXBLSPFZOFZHR-XDFJSJKPSA-N 0 1 529.583 6.962 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000009013316 553200122 /nfs/dbraw/zinc/20/01/22/553200122.db2.gz NEFDMADXSQLBSS-ZQPSKXNCSA-N 0 1 525.048 6.319 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000009015602 553200302 /nfs/dbraw/zinc/20/03/02/553200302.db2.gz NEFDMADXSQLBSS-WASVBOSJSA-N 0 1 525.048 6.319 40 0 KKABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)CC2)c1 ZINC000009063050 553205260 /nfs/dbraw/zinc/20/52/60/553205260.db2.gz GUYWVJXXXUVXCR-UHFFFAOYSA-N 0 1 513.663 5.800 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063614 553205492 /nfs/dbraw/zinc/20/54/92/553205492.db2.gz ZXHPPJSSVBUXLX-UHFFFAOYSA-N 0 1 502.011 5.131 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c(C)c1 ZINC000009063423 553205576 /nfs/dbraw/zinc/20/55/76/553205576.db2.gz CWVNAMSGRSEDIM-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000009088179 553208882 /nfs/dbraw/zinc/20/88/82/553208882.db2.gz DZAUPJNSMSKIDR-YDCVZUCISA-N 0 1 506.602 5.284 40 0 KKABMN COc1ccc([C@@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1OC ZINC000009428292 553260424 /nfs/dbraw/zinc/26/04/24/553260424.db2.gz MRXXEVAMHJFKHQ-VUKYTTAUSA-N 0 1 524.679 7.843 40 0 KKABMN O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCCCC2)o1)c1ccccc1 ZINC000012702584 553414013 /nfs/dbraw/zinc/41/40/13/553414013.db2.gz MIUNXJMAPYFSCR-MUUNZHRXSA-N 0 1 503.618 5.852 40 0 KKABMN CCOc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500679 553466046 /nfs/dbraw/zinc/46/60/46/553466046.db2.gz XFSIUPPXOWEMRY-AREMUKBSSA-N 0 1 504.635 5.087 40 0 KKABMN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000014153780 553503610 /nfs/dbraw/zinc/50/36/10/553503610.db2.gz XDWUTFFPYXEZQD-GOSISDBHSA-N 0 1 514.047 5.538 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000014155157 553505013 /nfs/dbraw/zinc/50/50/13/553505013.db2.gz CJTKPVVUHHUFSU-UHFFFAOYSA-N 0 1 514.047 5.540 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Cl ZINC000014155833 553505376 /nfs/dbraw/zinc/50/53/76/553505376.db2.gz IIDPTVGFNPWLHE-UHFFFAOYSA-N 0 1 503.329 6.374 40 0 KKABMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(C)c(Cl)c4)c(O)c3ON2c2cccc(Br)c2)cc1 ZINC000015021970 553526845 /nfs/dbraw/zinc/52/68/45/553526845.db2.gz YSNVCRQLJRUZRP-VABKMULXSA-N 0 1 511.803 5.770 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000017887979 553600390 /nfs/dbraw/zinc/60/03/90/553600390.db2.gz GBNWYUGARAOTQC-KCHLEUMXSA-N 0 1 516.594 5.324 40 0 KKABMN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000017887979 553600393 /nfs/dbraw/zinc/60/03/93/553600393.db2.gz GBNWYUGARAOTQC-KCHLEUMXSA-N 0 1 516.594 5.324 40 0 KKABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000070681039 553604869 /nfs/dbraw/zinc/60/48/69/553604869.db2.gz FGXQERORDNVKRX-IUNVXHGWSA-N 0 1 535.128 5.332 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000018155070 553606281 /nfs/dbraw/zinc/60/62/81/553606281.db2.gz WESRLCLWSYRRLZ-GSDHBNRESA-N 0 1 506.986 5.579 40 0 KKABMN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CN5CCN(c6ccccc6)CC5)cc4)cc3)sc2c1 ZINC000020242106 553627044 /nfs/dbraw/zinc/62/70/44/553627044.db2.gz KUFZXTRESFMYEL-UHFFFAOYSA-N 0 1 518.686 6.846 40 0 KKABMN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)ccc1Cl ZINC000020451794 553651308 /nfs/dbraw/zinc/65/13/08/553651308.db2.gz MYORVHIROJYETL-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020455887 553652843 /nfs/dbraw/zinc/65/28/43/553652843.db2.gz UHMYXOZKERBFIH-VWLOTQADSA-N 0 1 520.607 5.454 40 0 KKABMN c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 ZINC000077312334 553663593 /nfs/dbraw/zinc/66/35/93/553663593.db2.gz ULTVUUYETVQZDZ-UHFFFAOYSA-N 0 1 564.824 7.990 40 0 in-vitro KKABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000020108691 553691453 /nfs/dbraw/zinc/69/14/53/553691453.db2.gz RPPVLPCNLSLZBL-AREMUKBSSA-N 0 1 520.607 5.454 40 0 KKABMN CS(=O)(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Oc1ccccc1 ZINC000095101114 553700348 /nfs/dbraw/zinc/70/03/48/553700348.db2.gz HECSHAQSVSJDMO-QYVZARNFSA-N 0 1 536.609 5.247 40 0 KKABMN CC(C)C(=O)[C@H](C(=O)Nc1ccccc1OCc1ccccc1)[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059548 553725167 /nfs/dbraw/zinc/72/51/67/553725167.db2.gz AAWVPWXNZXRMJI-XZWHSSHBSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869587 553764723 /nfs/dbraw/zinc/76/47/23/553764723.db2.gz DLPQBRGYCBKZND-XIFFEERXSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022871787 553765545 /nfs/dbraw/zinc/76/55/45/553765545.db2.gz AKKYQLPUOITYDP-YTTGMZPUSA-N 0 1 559.718 5.435 40 0 KKABMN Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12 ZINC000022872818 553766203 /nfs/dbraw/zinc/76/62/03/553766203.db2.gz HYVWHPZBJZMUCH-YTTGMZPUSA-N 0 1 559.718 5.435 40 0 KKABMN Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12 ZINC000022872812 553766230 /nfs/dbraw/zinc/76/62/30/553766230.db2.gz SZQGHMVFCBBDDF-PMERELPUSA-N 0 1 547.707 5.075 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000023227831 553771635 /nfs/dbraw/zinc/77/16/35/553771635.db2.gz SCGNMAGZLAIUML-UHFFFAOYSA-N 0 1 518.466 6.032 40 0 KKABMN CCCCOc1ccc(N2C(=O)C[C@@H](N(C(=O)Nc3cccc4ccccc43)c3cnn(Cc4ccc(F)cc4)c3)C2=O)cc1 ZINC000097948832 553797076 /nfs/dbraw/zinc/79/70/76/553797076.db2.gz UEYBJNAKTUQRNO-JGCGQSQUSA-N 0 1 605.670 6.773 40 0 KKABMN CCCCOc1ccc(N2C(=O)CC(N(C(=O)Nc3cccc4ccccc43)c3cnn(Cc4ccc(F)cc4)c3)C2=O)cc1 ZINC000097948832 553797078 /nfs/dbraw/zinc/79/70/78/553797078.db2.gz UEYBJNAKTUQRNO-JGCGQSQUSA-N 0 1 605.670 6.773 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000025767402 553813527 /nfs/dbraw/zinc/81/35/27/553813527.db2.gz HYFSEWRPIQBBNQ-UHFFFAOYSA-N 0 1 504.439 5.642 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCOCC1 ZINC000026117704 553816784 /nfs/dbraw/zinc/81/67/84/553816784.db2.gz IKTIMBNXDOGPLE-UHFFFAOYSA-N 0 1 519.044 5.127 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000097954717 553825031 /nfs/dbraw/zinc/82/50/31/553825031.db2.gz KPHCPOAPZBEPFP-DTXPUJKBSA-N 0 1 538.575 5.855 40 0 KKABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000097955242 553830185 /nfs/dbraw/zinc/83/01/85/553830185.db2.gz YCCPIQFTOOLLBA-BCAGLNGWSA-N 0 1 532.427 5.316 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(Cl)c1 ZINC000032116388 553864739 /nfs/dbraw/zinc/86/47/39/553864739.db2.gz XOFQDKIXVKVWCX-UHFFFAOYSA-N 0 1 502.777 5.743 40 0 KKABMN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000097982289 554000872 /nfs/dbraw/zinc/00/08/72/554000872.db2.gz KHAMYUXTAFVNBD-CLLDFNAGSA-N 0 1 543.726 6.254 40 0 KKABMN CCOC(=O)[C@]1(C=C(O)c2ccc(Cl)cc2)C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](CC)C(=O)c1ccccc1 ZINC000100130056 554225709 /nfs/dbraw/zinc/22/57/09/554225709.db2.gz HFWUKLXEBJDHNV-PVLHBDHTSA-N 0 1 597.889 6.837 40 0 KKABMN O=C1[C@H]2[C@@H](Cc3ccccc3)N[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000100151500 554231828 /nfs/dbraw/zinc/23/18/28/554231828.db2.gz OUNJCHWZWVJYTM-ATIRDNPNSA-N 0 1 548.042 5.102 40 0 KKABMN Cc1ccc([C@H]2c3c(O)n(-c4cccc(C(F)(F)F)c4)c(O)c3ON2c2cccc(Br)c2)cc1 ZINC000100208450 554248671 /nfs/dbraw/zinc/24/86/71/554248671.db2.gz UBUGFDQTDHKARO-FSSWDIPSSA-N 0 1 531.328 5.827 40 0 KKABMN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)cc2)C1 ZINC000038754978 554276362 /nfs/dbraw/zinc/27/63/62/554276362.db2.gz VYZAEODIDVYFKT-JOCHJYFZSA-N 0 1 513.663 6.125 40 0 KKABMN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)cc2)C1 ZINC000038754978 554276365 /nfs/dbraw/zinc/27/63/65/554276365.db2.gz VYZAEODIDVYFKT-JOCHJYFZSA-N 0 1 513.663 6.125 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039742498 554279966 /nfs/dbraw/zinc/27/99/66/554279966.db2.gz PZIOYHAHDNWNAY-UHFFFAOYSA-N 0 1 517.626 5.630 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039762792 554280524 /nfs/dbraw/zinc/28/05/24/554280524.db2.gz NGMRTKLCSVWFBC-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000100309186 554298183 /nfs/dbraw/zinc/29/81/83/554298183.db2.gz CFDPFCPGPBMQLQ-GORDUTHDSA-N 0 1 565.081 5.215 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(I)cc1 ZINC000100309526 554298835 /nfs/dbraw/zinc/29/88/35/554298835.db2.gz GIKBQVSVMHSHLM-UHFFFAOYSA-N 0 1 535.135 5.820 40 0 KKABMN CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100310188 554299919 /nfs/dbraw/zinc/29/99/19/554299919.db2.gz UKIORKKUGNNRHO-CQSZACIVSA-N 0 1 540.439 6.267 40 0 KKABMN CCCCCCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000100311186 554300663 /nfs/dbraw/zinc/30/06/63/554300663.db2.gz FXDUOMPPYDFGSU-UHFFFAOYSA-N 0 1 530.282 6.003 40 0 KKABMN CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100311315 554300994 /nfs/dbraw/zinc/30/09/94/554300994.db2.gz FAEPWGLIZZPYGZ-UHFFFAOYSA-N 0 1 540.439 6.269 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000044899911 554308141 /nfs/dbraw/zinc/30/81/41/554308141.db2.gz JFSVTSSAOMBXCU-UHFFFAOYSA-N 0 1 510.040 6.080 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059883272 554460144 /nfs/dbraw/zinc/46/01/44/554460144.db2.gz QAZSYAXNARAFIP-UHFFFAOYSA-N 0 1 628.172 5.909 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059887094 554468001 /nfs/dbraw/zinc/46/80/01/554468001.db2.gz ZPASPYJULQQZEP-UHFFFAOYSA-N 0 1 565.617 6.317 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000059887094 554467997 /nfs/dbraw/zinc/46/79/97/554467997.db2.gz ZPASPYJULQQZEP-UHFFFAOYSA-N 0 1 565.617 6.317 40 0 KKABMN C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028874 554496631 /nfs/dbraw/zinc/49/66/31/554496631.db2.gz KMGWTTBMTRRZGJ-IBGZPJMESA-N 0 1 531.600 5.990 40 0 KKABMN C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028874 554496633 /nfs/dbraw/zinc/49/66/33/554496633.db2.gz KMGWTTBMTRRZGJ-IBGZPJMESA-N 0 1 531.600 5.990 40 0 KKABMN COc1ccc(C[NH+](Cc2ccc(OC)cc2)C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1 ZINC000067870596 554533813 /nfs/dbraw/zinc/53/38/13/554533813.db2.gz BKQDULDOBDHHIH-LBRLCBGXSA-N 0 1 542.768 6.365 40 0 biogenic,in-vitro KKABMN Cc1ccc2c(c1C)NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064456 554571757 /nfs/dbraw/zinc/57/17/57/554571757.db2.gz DSFLXWSYLKLABO-LZEUDMGESA-N 0 1 556.460 5.081 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000101115214 554642852 /nfs/dbraw/zinc/64/28/52/554642852.db2.gz AEFDWUVQUGACEF-ULNSLHSMSA-N 0 1 534.568 5.274 40 0 KKABMN CSc1ccc([C@H]2c3c(O)n(-c4ccc(C(F)(F)F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000101129773 554648804 /nfs/dbraw/zinc/64/88/04/554648804.db2.gz HECZOTKELIKMLZ-FKBYEOEOSA-N 0 1 518.944 6.132 40 0 KKABMN Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101359145 554741503 /nfs/dbraw/zinc/74/15/03/554741503.db2.gz GXTWKOGLUZIUQJ-CDACFMRSSA-N 0 1 544.676 6.611 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101359148 554741612 /nfs/dbraw/zinc/74/16/12/554741612.db2.gz GXTWKOGLUZIUQJ-JUQCDRLLSA-N 0 1 544.676 6.611 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101672491 554826099 /nfs/dbraw/zinc/82/60/99/554826099.db2.gz HXMUMYVNZGBUIT-AWCRTANDSA-N 0 1 585.454 6.088 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102191278 554894676 /nfs/dbraw/zinc/89/46/76/554894676.db2.gz FXHZZFGCWKLNBS-CUTZTJRCSA-N 0 1 572.730 7.193 40 0 KKABMN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102551848 554962217 /nfs/dbraw/zinc/96/22/17/554962217.db2.gz PWVNPKHAWAWJDD-AKYVKOAVSA-N 0 1 553.102 6.881 40 0 KKABMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102551809 554962226 /nfs/dbraw/zinc/96/22/26/554962226.db2.gz LDAYFPOFXXVTBH-XCLLURMWSA-N 0 1 568.673 6.558 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102553915 554963470 /nfs/dbraw/zinc/96/34/70/554963470.db2.gz LDEGROAVJRFWPN-PJGOFDOSSA-N 0 1 551.067 6.648 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102553902 554963531 /nfs/dbraw/zinc/96/35/31/554963531.db2.gz RFPUSBURMCLQQW-FKGBSIOTSA-N 0 1 590.701 6.320 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000102554865 554963758 /nfs/dbraw/zinc/96/37/58/554963758.db2.gz SQNVYPDRDQGODL-OTGBHNIOSA-N 0 1 596.727 7.140 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102555789 554964331 /nfs/dbraw/zinc/96/43/31/554964331.db2.gz HUFSSWPPXLWONS-DTXPUJKBSA-N 0 1 555.030 6.369 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000102745150 555036967 /nfs/dbraw/zinc/03/69/67/555036967.db2.gz AXWGVJBZYGTVMO-SSBOKUKZSA-N 0 1 534.568 5.274 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102757703 555050296 /nfs/dbraw/zinc/05/02/96/555050296.db2.gz KXJMVBKSEQZRNO-OZNIXHKMSA-N 0 1 500.595 5.624 40 0 KKABMN CC(C)(C)c1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000102758599 555050611 /nfs/dbraw/zinc/05/06/11/555050611.db2.gz POKKWNDGYCCNNY-TZRRMPRUSA-N 0 1 505.412 5.798 40 0 KKABMN CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102758599 555050614 /nfs/dbraw/zinc/05/06/14/555050614.db2.gz POKKWNDGYCCNNY-TZRRMPRUSA-N 0 1 505.412 5.798 40 0 KKABMN Cc1ccc2c(c1C)NC(=O)[C@]21N2CCC[C@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769212 555056728 /nfs/dbraw/zinc/05/67/28/555056728.db2.gz YOTKJXYNGWBHAW-BLXACNBASA-N 0 1 527.624 5.471 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000102870145 555100205 /nfs/dbraw/zinc/10/02/05/555100205.db2.gz DEQTWKLIPPVCOZ-KVOHOPFUSA-N 0 1 558.609 6.081 40 0 KKABMN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102883583 555111928 /nfs/dbraw/zinc/11/19/28/555111928.db2.gz TWMUDXNVQVFUQP-AWCRTANDSA-N 0 1 552.558 5.413 40 0 KKABMN CCCCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102884645 555113872 /nfs/dbraw/zinc/11/38/72/555113872.db2.gz FQWBONXCEUBIIV-VIFXNLTHSA-N 0 1 560.738 7.398 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)cc1 ZINC000102887762 555120251 /nfs/dbraw/zinc/12/02/51/555120251.db2.gz WTVQPCPUGQEZOF-GOLATDCPSA-N 0 1 573.092 7.203 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1 ZINC000102890515 555125819 /nfs/dbraw/zinc/12/58/19/555125819.db2.gz CGUYSYHDJNQRAM-KCHLEUMXSA-N 0 1 572.976 5.758 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102892355 555128773 /nfs/dbraw/zinc/12/87/73/555128773.db2.gz NTYZTCUSRHTOFQ-LUYUGSQRSA-N 0 1 571.073 5.946 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000102899277 555138839 /nfs/dbraw/zinc/13/88/39/555138839.db2.gz JXPUQSZNRYXNKE-HPNWTYDNSA-N 0 1 576.052 5.961 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103513309 555422702 /nfs/dbraw/zinc/42/27/02/555422702.db2.gz FNDYDIKFWGWYQF-UJCZQSIQSA-N 0 1 536.628 5.292 40 0 KKABMN CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000103518448 555423998 /nfs/dbraw/zinc/42/39/98/555423998.db2.gz PJAKLDZWFIABNU-XSHKJCDBSA-N 0 1 556.460 5.026 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N32)c1 ZINC000103519554 555424929 /nfs/dbraw/zinc/42/49/29/555424929.db2.gz QFCRDRIZLIPPSP-IEMSDXTESA-N 0 1 556.618 5.560 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc(Cl)cc1)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103521229 555426537 /nfs/dbraw/zinc/42/65/37/555426537.db2.gz BRXVSJPHZYSPQO-IANDGLOUSA-N 0 1 545.038 6.586 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103535845 555435642 /nfs/dbraw/zinc/43/56/42/555435642.db2.gz SNBOTEQUDBQPDP-CDACFMRSSA-N 0 1 545.038 6.586 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103546821 555440969 /nfs/dbraw/zinc/44/09/69/555440969.db2.gz NXWDDGDDTWIZOE-HPNWTYDNSA-N 0 1 576.052 5.961 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103552740 555444848 /nfs/dbraw/zinc/44/48/48/555444848.db2.gz KNZGIGYEWUSNDD-DEGFIOCKSA-N 0 1 584.672 6.258 40 0 KKABMN COc1ccc([C@@H](NCc2ccccc2)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000103616180 555456157 /nfs/dbraw/zinc/45/61/57/555456157.db2.gz MTRCMXSXBNSWIM-MUHROMGBSA-N 0 1 583.794 9.632 40 0 KKABMN Cc1nc(-c2ccccc2Br)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CNC(=O)NC2CCCCC2)n1 ZINC000008623169 560209892 /nfs/dbraw/zinc/20/98/92/560209892.db2.gz MEQZUMBZMWEECP-DWLFOUALSA-N 0 1 512.496 5.024 40 0 biogenic,in-vitro KKABMN Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC2CCCCC2)n1 ZINC000008623169 560209893 /nfs/dbraw/zinc/20/98/93/560209893.db2.gz MEQZUMBZMWEECP-DWLFOUALSA-N 0 1 512.496 5.024 40 0 biogenic,in-vitro KKABMN O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103989319 571370916 /nfs/dbraw/zinc/37/09/16/571370916.db2.gz CDZOTDFZTYOTMC-PUOAKAQUSA-N 0 1 620.680 7.132 40 0 KKABMN O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000104407107 571380841 /nfs/dbraw/zinc/38/08/41/571380841.db2.gz LEJGDFJLSBLLBM-UHFFFAOYSA-N 0 1 553.467 7.180 40 0 KKABMN O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 ZINC000104407102 571380856 /nfs/dbraw/zinc/38/08/56/571380856.db2.gz QEXQRTIYTISXMB-UHFFFAOYSA-N 0 1 535.090 6.885 40 0 KKABMN COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(OC)c(OC)c5)cc4[nH]3)cc2)cc1OC ZINC000104619815 571381843 /nfs/dbraw/zinc/38/18/43/571381843.db2.gz JCKLTLNQQYGRCD-UHFFFAOYSA-N 0 1 552.587 5.769 40 0 KKABMN Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Br)c(O)c(Br)c3)o2)cc1Cl ZINC000105311132 571396663 /nfs/dbraw/zinc/39/66/63/571396663.db2.gz HMTXXDJEGBBKOO-UHFFFAOYSA-N 0 1 544.652 6.266 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c1 ZINC000106428060 571412595 /nfs/dbraw/zinc/41/25/95/571412595.db2.gz GVEPAGXPAMYWRM-UHFFFAOYSA-N 0 1 540.085 6.072 40 0 KKABMN O=C1S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000106687843 571413911 /nfs/dbraw/zinc/41/39/11/571413911.db2.gz RUUGLPMLUKVCQH-AUWJEWJLSA-N 0 1 597.599 5.491 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Cl)c1 ZINC000107859517 571421364 /nfs/dbraw/zinc/42/13/64/571421364.db2.gz WNRRBLFGXXBYJM-UHFFFAOYSA-N 0 1 562.113 5.185 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c1 ZINC000107938239 571421830 /nfs/dbraw/zinc/42/18/30/571421830.db2.gz JLEWMQPZVOHWLT-UHFFFAOYSA-N 0 1 505.039 6.292 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c(C)c1 ZINC000108077801 571422259 /nfs/dbraw/zinc/42/22/59/571422259.db2.gz BYSOUBFDPPIUIU-UHFFFAOYSA-N 0 1 519.066 6.600 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 ZINC000108115175 571422369 /nfs/dbraw/zinc/42/23/69/571422369.db2.gz VANBJQOOEBVDKH-UHFFFAOYSA-N 0 1 535.647 5.157 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000108314570 571423086 /nfs/dbraw/zinc/42/30/86/571423086.db2.gz ROAFYGOXSDRSHY-UHFFFAOYSA-N 0 1 560.028 5.333 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000108580004 571426292 /nfs/dbraw/zinc/42/62/92/571426292.db2.gz AMAVFNVDQNYUSQ-UHFFFAOYSA-N 0 1 535.563 5.496 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000108558783 571426369 /nfs/dbraw/zinc/42/63/69/571426369.db2.gz JHFWNZJXHVWQOV-UHFFFAOYSA-N 0 1 552.911 6.298 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c1 ZINC000109710240 571429842 /nfs/dbraw/zinc/42/98/42/571429842.db2.gz AIWAGIVVVRVVSK-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)ccc1Cl ZINC000109924298 571430213 /nfs/dbraw/zinc/43/02/13/571430213.db2.gz YGLYPRYJPGBDDA-UHFFFAOYSA-N 0 1 535.109 7.241 40 0 KKABMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c(C(=O)Nc2ccccc2)c1C ZINC000112263085 571437840 /nfs/dbraw/zinc/43/78/40/571437840.db2.gz XZSAHYMVVVRROX-UHFFFAOYSA-N 0 1 556.069 5.655 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000113619688 571440872 /nfs/dbraw/zinc/44/08/72/571440872.db2.gz LDGZROXASYJSKC-UHFFFAOYSA-N 0 1 565.673 5.166 40 0 KKABMN COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)s2)cc1 ZINC000223235505 571448644 /nfs/dbraw/zinc/44/86/44/571448644.db2.gz YOHOGSSYMCGDNF-UHFFFAOYSA-N 0 1 529.043 5.537 40 0 KKABMN O=c1/c(=C\c2cc(Cl)cc(Cl)c2O)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000145523409 571456430 /nfs/dbraw/zinc/45/64/30/571456430.db2.gz HUPPKJFDVRVVOS-SEXPAEGTSA-N 0 1 539.871 5.985 40 0 KKABMN COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1C(C)C ZINC000223303266 571457910 /nfs/dbraw/zinc/45/79/10/571457910.db2.gz JOAYKWWOVJKUJU-FQEVSTJZSA-N 0 1 529.102 6.689 40 0 KKABMN Cc1cccc(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)c1C ZINC000150345735 571459976 /nfs/dbraw/zinc/45/99/76/571459976.db2.gz OVELNGSMQMDFQU-JOCHJYFZSA-N 0 1 670.285 5.694 40 0 KKABMN CC(C)(C)C[C@H]1N2[C@H](C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150365391 571464572 /nfs/dbraw/zinc/46/45/72/571464572.db2.gz RPMFQFBFADLWIT-JLYAFGFASA-N 0 1 643.586 8.635 40 0 KKABMN O=C(OC[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1nn[nH]n1)c1ccccc1 ZINC000150401147 571478220 /nfs/dbraw/zinc/47/82/20/571478220.db2.gz PPIWLJYBMXPJOB-KWRMZWAXSA-N 0 1 740.725 5.632 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150405082 571479190 /nfs/dbraw/zinc/47/91/90/571479190.db2.gz GROBDPSPNRPTTD-MOJVCKTQSA-N 0 1 645.597 8.038 40 0 KKABMN Cc1ccc(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OC(C)(C)C)cc1C ZINC000150424806 571489391 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/nfs/dbraw/zinc/65/40/45/1072654045.db2.gz AHBLEIAIYGMEEI-UHFFFAOYSA-N 0 1 621.535 8.017 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c(OC)c1 ZINC000409167066 1072701470 /nfs/dbraw/zinc/70/14/70/1072701470.db2.gz IMARLQGTUXUTGZ-JGCGQSQUSA-N 0 1 617.749 5.574 40 0 KKABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409168818 1072753961 /nfs/dbraw/zinc/75/39/61/1072753961.db2.gz UFZYHPKPISRPGR-UHFFFAOYSA-N 0 1 660.170 5.391 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1Cl ZINC000409406700 1072756240 /nfs/dbraw/zinc/75/62/40/1072756240.db2.gz CCWBRCQUHULZSY-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)cc1 ZINC000409411671 1072793370 /nfs/dbraw/zinc/79/33/70/1072793370.db2.gz YXVPHKBSISXIIW-UHFFFAOYSA-N 0 1 548.064 5.674 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1 ZINC000409411154 1072798999 /nfs/dbraw/zinc/79/89/99/1072798999.db2.gz DMSRBWCSWLXCNL-UHFFFAOYSA-N 0 1 507.837 6.081 40 0 KKABMN O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409410653 1072802293 /nfs/dbraw/zinc/80/22/93/1072802293.db2.gz ZFRWRWPIGLJVRW-UHFFFAOYSA-N 0 1 511.647 5.035 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)sc2c1CCCC2 ZINC000409410717 1072802990 /nfs/dbraw/zinc/80/29/90/1072802990.db2.gz OTBKGNPBHVZYFH-UHFFFAOYSA-N 0 1 519.044 5.428 40 0 KKABMN Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 ZINC000409410482 1072803564 /nfs/dbraw/zinc/80/35/64/1072803564.db2.gz NHNVQRONWFJUQW-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCCC2 ZINC000409410292 1072806259 /nfs/dbraw/zinc/80/62/59/1072806259.db2.gz MEQVDCILPHKTNI-UHFFFAOYSA-N 0 1 533.071 5.737 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)cc1C ZINC000409409345 1072811122 /nfs/dbraw/zinc/81/11/22/1072811122.db2.gz NUCCJMSMNUXXTM-UHFFFAOYSA-N 0 1 532.493 5.682 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409409278 1072812192 /nfs/dbraw/zinc/81/21/92/1072812192.db2.gz GSIPPFVPSBCHNV-UHFFFAOYSA-N 0 1 648.590 6.254 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2Sc2ccccc2)ccc1Cl ZINC000409408971 1072813771 /nfs/dbraw/zinc/81/37/71/1072813771.db2.gz FMTACNYHLBBJRR-UHFFFAOYSA-N 0 1 509.052 6.853 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000409408374 1072816927 /nfs/dbraw/zinc/81/69/27/1072816927.db2.gz CDQIWDFQNHOOPP-UHFFFAOYSA-N 0 1 576.483 5.847 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2c(Cl)cccc2Cl)ccc1Cl ZINC000409408100 1072818017 /nfs/dbraw/zinc/81/80/17/1072818017.db2.gz IOJDXSPRACQCBJ-UHFFFAOYSA-N 0 1 543.925 6.419 40 0 KKABMN COCc1nc([C@H](Cc2ccccc2)NC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)n[nH]1 ZINC001547138925 1073182793 /nfs/dbraw/zinc/18/27/93/1073182793.db2.gz WECFHMFPZRAXHK-RVQNBHMFSA-N 0 1 770.880 6.492 40 0 KKABMN Cc1ccc(C(=O)[C@@H]2C(=C(O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000001889940 551726278 /nfs/dbraw/zinc/72/62/78/551726278.db2.gz OMWRNGACGBMPBK-CWDXJPQLSA-N 0 1 556.637 6.689 40 0 KKABMN CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460366 552502632 /nfs/dbraw/zinc/50/26/32/552502632.db2.gz YZYMLQGNRSZFFE-WXKJZWBCSA-N 0 1 626.710 5.571 40 0 KKABMN CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)c3ccccc31)c1ccccc21 ZINC000006142827 552544276 /nfs/dbraw/zinc/54/42/76/552544276.db2.gz PLUCVPCGDRCAAC-UHFFFAOYSA-N 0 1 538.419 6.788 40 0 KKABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2)cc1 ZINC000006171975 552558671 /nfs/dbraw/zinc/55/86/71/552558671.db2.gz HHBUTYKSWMVZHA-WVXBCFDCSA-N 0 1 597.759 5.338 40 0 KKABMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4COC(=O)Nc3ccc(C(C)=O)cc3)nc(C)n2)cc1 ZINC000008622831 553103419 /nfs/dbraw/zinc/10/34/19/553103419.db2.gz IGVFERQHIOCLMV-FBILRYNDSA-N 0 1 500.599 5.090 40 0 biogenic,in-vitro KKABMN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4COC(=O)Nc3ccc(C(C)=O)cc3)nc(C)n2)cc1 ZINC000008622831 553103422 /nfs/dbraw/zinc/10/34/22/553103422.db2.gz IGVFERQHIOCLMV-FBILRYNDSA-N 0 1 500.599 5.090 40 0 biogenic,in-vitro KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1F)c1ccccc1Cl ZINC000008810458 553148518 /nfs/dbraw/zinc/14/85/18/553148518.db2.gz PYJGDTJLQKZFDD-UHFFFAOYSA-N 0 1 513.015 6.683 40 0 KKABMN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009010020 553199650 /nfs/dbraw/zinc/19/96/50/553199650.db2.gz MBAMLEPQTJUKSS-ZUBVYRQCSA-N 0 1 502.595 5.604 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000009015636 553200306 /nfs/dbraw/zinc/20/03/06/553200306.db2.gz ITEQSXGFUXVWLH-SRGLEEMKSA-N 0 1 516.622 5.913 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 ZINC000009015750 553200582 /nfs/dbraw/zinc/20/05/82/553200582.db2.gz MTZZNIYUKBMWAH-HKFRAXQBSA-N 0 1 511.581 5.328 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 ZINC000009015751 553200608 /nfs/dbraw/zinc/20/06/08/553200608.db2.gz MTZZNIYUKBMWAH-MKYOLNSUSA-N 0 1 511.581 5.328 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000009063240 553205244 /nfs/dbraw/zinc/20/52/44/553205244.db2.gz KAUQRJJQQUVRGA-UHFFFAOYSA-N 0 1 528.074 5.390 40 0 KKABMN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)CC1 ZINC000009062937 553205267 /nfs/dbraw/zinc/20/52/67/553205267.db2.gz FUKISHWSNNNKAD-UHFFFAOYSA-N 0 1 513.663 5.800 40 0 KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000009063515 553205558 /nfs/dbraw/zinc/20/55/58/553205558.db2.gz NTDCQINNWSPWIX-UHFFFAOYSA-N 0 1 516.038 5.439 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000009088178 553208963 /nfs/dbraw/zinc/20/89/63/553208963.db2.gz DZAUPJNSMSKIDR-BESNRVDSSA-N 0 1 506.602 5.284 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)C(=C(O)c1ccccc1F)[C@]21C(=O)Nc2ccccc21 ZINC000009109303 553209950 /nfs/dbraw/zinc/20/99/50/553209950.db2.gz FXNTZKVFCSKVPN-ZQPSKXNCSA-N 0 1 508.593 5.804 40 0 KKABMN CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009111387 553210342 /nfs/dbraw/zinc/21/03/42/553210342.db2.gz POGLVPOVFGUXSU-YSRRZRNESA-N 0 1 511.021 5.928 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](Nc1ccccc1)c1ccccc1 ZINC000009183547 553216873 /nfs/dbraw/zinc/21/68/73/553216873.db2.gz FFUPVAVSKPBUPS-PWAFBNELSA-N 0 1 539.741 9.945 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]23c2ccccc2)cc1 ZINC000009428015 553260180 /nfs/dbraw/zinc/26/01/80/553260180.db2.gz KUWUBVXHHKKTIG-WUNLWTINSA-N 0 1 506.558 5.077 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]32c2ccccc2)cc1 ZINC000009428015 553260182 /nfs/dbraw/zinc/26/01/82/553260182.db2.gz KUWUBVXHHKKTIG-WUNLWTINSA-N 0 1 506.558 5.077 40 0 KKABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1C ZINC000010112292 553328732 /nfs/dbraw/zinc/32/87/32/553328732.db2.gz CEZVSERTCUQUNE-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN COc1ccc([C@@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1OC ZINC000012139876 553352059 /nfs/dbraw/zinc/35/20/59/553352059.db2.gz MRXXEVAMHJFKHQ-CDHNVCAPSA-N 0 1 524.679 7.843 40 0 KKABMN CCc1cc([C@@H](c2ccc(Cl)cc2)N2CCC(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000012290309 553356772 /nfs/dbraw/zinc/35/67/72/553356772.db2.gz HQRIDSOBWNGPKD-SSEXGKCCSA-N 0 1 529.149 8.260 40 0 KKABMN O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCCCC2)o1 ZINC000012705328 553415684 /nfs/dbraw/zinc/41/56/84/553415684.db2.gz QXULYRSLZAVJNK-SSEXGKCCSA-N 0 1 531.672 6.237 40 0 KKABMN CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064418 553444018 /nfs/dbraw/zinc/44/40/18/553444018.db2.gz OLMORLSXVWXXAQ-DEOSSOPVSA-N 0 1 506.651 5.077 40 0 KKABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 ZINC000013565008 553472640 /nfs/dbraw/zinc/47/26/40/553472640.db2.gz CBRLSCRXAWHOCF-UHFFFAOYSA-N 0 1 506.647 5.664 40 0 KKABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(C)cc1 ZINC000013565004 553472756 /nfs/dbraw/zinc/47/27/56/553472756.db2.gz VGXTXRIVFDOJNS-UHFFFAOYSA-N 0 1 502.684 5.833 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)cc1 ZINC000014154002 553503825 /nfs/dbraw/zinc/50/38/25/553503825.db2.gz HDFVEKIFWAHYOT-UHFFFAOYSA-N 0 1 503.329 6.374 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000014154719 553504581 /nfs/dbraw/zinc/50/45/81/553504581.db2.gz XADJSCXGJWSZLZ-UHFFFAOYSA-N 0 1 509.480 5.933 40 0 KKABMN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)cc(Cl)c1O ZINC000014275214 553508119 /nfs/dbraw/zinc/50/81/19/553508119.db2.gz WAZZVFPWTQFOCU-ZZXKWVIFSA-N 0 1 502.206 6.792 40 0 KKABMN CCOC(=O)C1CCN([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(OC)cc2)CC1 ZINC000015441040 553533309 /nfs/dbraw/zinc/53/33/09/553533309.db2.gz RYBZQSSVKQIOAF-AREMUKBSSA-N 0 1 506.668 5.990 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3cccc(C)n3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000016362453 553561340 /nfs/dbraw/zinc/56/13/40/553561340.db2.gz LPYNVTCMNBFPPV-UHFFFAOYSA-N 0 1 502.548 5.226 40 0 KKABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1Br ZINC000018152497 553606325 /nfs/dbraw/zinc/60/63/25/553606325.db2.gz APJKPZYGRPGHCC-FKBYEOEOSA-N 0 1 513.775 5.162 40 0 KKABMN COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000020492247 553665465 /nfs/dbraw/zinc/66/54/65/553665465.db2.gz ZVVUVWFPIPDDJJ-NRFANRHFSA-N 0 1 507.656 5.289 40 0 KKABMN Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc2)cc1 ZINC000020493660 553666269 /nfs/dbraw/zinc/66/62/69/553666269.db2.gz GTQOJQMQQZSAPK-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1 ZINC000079183229 553666312 /nfs/dbraw/zinc/66/63/12/553666312.db2.gz TVGNSDOGCLLGGR-LXSOASPKSA-N 0 1 694.953 10.888 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)n1 ZINC000020105990 553689685 /nfs/dbraw/zinc/68/96/85/553689685.db2.gz ZVIZERSGNFXVBX-JJIBRWJFSA-N 0 1 519.026 5.727 40 0 KKABMN CC(C)C(=O)[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059577 553725094 /nfs/dbraw/zinc/72/50/94/553725094.db2.gz GQGGAQUHBXLZMT-IHLOFXLRSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000022870324 553765353 /nfs/dbraw/zinc/76/53/53/553765353.db2.gz NYHMSPVYKGEDKG-XIFFEERXSA-N 0 1 573.745 5.743 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000026120536 553817853 /nfs/dbraw/zinc/81/78/53/553817853.db2.gz GBIBORCAZUDLKX-UHFFFAOYSA-N 0 1 512.722 6.377 40 0 KKABMN COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NC(=O)c3ccc(Br)cc3)c2C(C)C)cc1 ZINC000026786977 553821257 /nfs/dbraw/zinc/82/12/57/553821257.db2.gz XTZHUIPXPIAJRV-UHFFFAOYSA-N 0 1 518.429 5.680 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000030849785 553857701 /nfs/dbraw/zinc/85/77/01/553857701.db2.gz WJMDTFWHBATFLI-DEOSSOPVSA-N 0 1 501.048 5.975 40 0 KKABMN CCCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000032116446 553864917 /nfs/dbraw/zinc/86/49/17/553864917.db2.gz RDGMEHMHNKMYAM-UHFFFAOYSA-N 0 1 509.400 7.174 40 0 KKABMN O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000032116639 553864979 /nfs/dbraw/zinc/86/49/79/553864979.db2.gz ZFXUYSUKRRIWAM-UHFFFAOYSA-N 0 1 508.155 6.287 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000098000231 554049559 /nfs/dbraw/zinc/04/95/59/554049559.db2.gz NKVHINDRYIMFQH-CPTAHSJISA-N 0 1 567.795 10.184 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000100091073 554211057 /nfs/dbraw/zinc/21/10/57/554211057.db2.gz LPPSHJVTYJUQGX-UHFFFAOYSA-N 0 1 626.584 5.292 40 0 KKABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000036369522 554224346 /nfs/dbraw/zinc/22/43/46/554224346.db2.gz FGXQERORDNVKRX-MBYNIDPQSA-N 0 1 535.128 5.332 40 0 KKABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(Cl)c4C)cc3)CC2)c1 ZINC000039767283 554280707 /nfs/dbraw/zinc/28/07/07/554280707.db2.gz OJGUFUYSVFDJOT-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000100308679 554297582 /nfs/dbraw/zinc/29/75/82/554297582.db2.gz XJDPCVZILFXDNM-UHFFFAOYSA-N 0 1 568.836 7.003 40 0 KKABMN O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100309626 554299014 /nfs/dbraw/zinc/29/90/14/554299014.db2.gz GHEYFICIXSMIPX-UHFFFAOYSA-N 0 1 516.804 5.672 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100311865 554301297 /nfs/dbraw/zinc/30/12/97/554301297.db2.gz SYTSDQWFGIQIMQ-UHFFFAOYSA-N 0 1 603.281 7.657 40 0 KKABMN Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000044846010 554304292 /nfs/dbraw/zinc/30/42/92/554304292.db2.gz LJRCISIYXCZKIK-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c(Cl)c1 ZINC000044849633 554305247 /nfs/dbraw/zinc/30/52/47/554305247.db2.gz HJCXNJVLNPZEDC-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)c1 ZINC000044874278 554307040 /nfs/dbraw/zinc/30/70/40/554307040.db2.gz KSAZVINLTXVSSW-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000044883369 554307559 /nfs/dbraw/zinc/30/75/59/554307559.db2.gz QFNXXZXNDRBRPB-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2)cc1 ZINC000044885496 554308198 /nfs/dbraw/zinc/30/81/98/554308198.db2.gz PDAMOLANICKWBO-MHZLTWQESA-N 0 1 505.039 6.277 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(Cl)c1 ZINC000044905085 554309987 /nfs/dbraw/zinc/30/99/87/554309987.db2.gz GRRJTWYISKWHPU-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044949495 554310808 /nfs/dbraw/zinc/31/08/08/554310808.db2.gz BBWCBGIGAYFUKM-QHCPKHFHSA-N 0 1 505.061 5.967 40 0 KKABMN O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccc(Cl)cc5)C4)[n-]n31)CCN(Cc1ccc(Cl)cc1)C2 ZINC000100493057 554403247 /nfs/dbraw/zinc/40/32/47/554403247.db2.gz TYUPDRCSRJVEJY-NRFANRHFSA-N 0 1 522.480 5.680 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059796309 554430784 /nfs/dbraw/zinc/43/07/84/554430784.db2.gz HTVNOZMEKLYJJG-RJYGDKEGSA-N 0 1 513.597 5.163 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059884760 554463253 /nfs/dbraw/zinc/46/32/53/554463253.db2.gz TZIMIQMLGVQJOS-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000059885029 554463915 /nfs/dbraw/zinc/46/39/15/554463915.db2.gz YYQGCUGBVDQXDX-UHFFFAOYSA-N 0 1 623.753 5.462 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059886168 554466348 /nfs/dbraw/zinc/46/63/48/554466348.db2.gz REAMGPUSGKMTDN-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059886783 554467301 /nfs/dbraw/zinc/46/73/01/554467301.db2.gz QPNNKIVOLPAUMW-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 ZINC000059888613 554471632 /nfs/dbraw/zinc/47/16/32/554471632.db2.gz CPCUROUYFRGDEN-UHFFFAOYSA-N 0 1 607.754 5.640 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1 ZINC000059922945 554472667 /nfs/dbraw/zinc/47/26/67/554472667.db2.gz LYPNJECXRJHEMU-UHFFFAOYSA-N 0 1 590.145 7.560 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028828 554496013 /nfs/dbraw/zinc/49/60/13/554496013.db2.gz GDNZEOGCOPSBLU-UHFFFAOYSA-N 0 1 620.540 5.035 40 0 KKABMN O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000060042864 554496888 /nfs/dbraw/zinc/49/68/88/554496888.db2.gz LAWMHPZWGPWJJL-UHFFFAOYSA-N 0 1 591.498 5.023 40 0 KKABMN CC1(C)[C@H](Cc2cc(COc3ccccc3)on2)C[C@@H]1N(Cc1ccc(CO)o1)Cc1ccc(CO)o1 ZINC000067889704 554534927 /nfs/dbraw/zinc/53/49/27/554534927.db2.gz ZBRULLFLQWQCJL-NGOKVRLYSA-N 0 1 506.599 5.084 40 0 biogenic,in-vitro KKABMN Cc1ccc(S[C@]2(CN3CCCCC3)COc3c(Br)cc(Br)cc3C2=O)cc1 ZINC000100954819 554538894 /nfs/dbraw/zinc/53/88/94/554538894.db2.gz QYFIVAQGGQYEBW-JOCHJYFZSA-N 0 1 525.306 6.112 40 0 KKABMN CCCCCCSc1nnc2c(n1)O[C@@H](C(=O)c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 ZINC000101011588 554558063 /nfs/dbraw/zinc/55/80/63/554558063.db2.gz XPNRKFQCRWFCFH-QHCPKHFHSA-N 0 1 529.460 5.995 40 0 KKABMN CCCCCCSc1nnc2c(n1)O[C@H](C(=O)c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 ZINC000101011591 554558071 /nfs/dbraw/zinc/55/80/71/554558071.db2.gz XPNRKFQCRWFCFH-HSZRJFAPSA-N 0 1 529.460 5.995 40 0 KKABMN CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101064384 554571395 /nfs/dbraw/zinc/57/13/95/554571395.db2.gz CHJHJUPTLFDOAO-FVCFNFBRSA-N 0 1 555.472 6.038 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Br)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000101064364 554571407 /nfs/dbraw/zinc/57/14/07/554571407.db2.gz FSIUZZMJEWPRPO-NIWNGRQCSA-N 0 1 569.499 6.428 40 0 KKABMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000101064378 554571465 /nfs/dbraw/zinc/57/14/65/554571465.db2.gz PUZOFRLPUMZEQT-FVCFNFBRSA-N 0 1 589.917 6.691 40 0 KKABMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000101064375 554571531 /nfs/dbraw/zinc/57/15/31/554571531.db2.gz PUZOFRLPUMZEQT-YSRRZRNESA-N 0 1 589.917 6.691 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1OC ZINC000101119581 554643638 /nfs/dbraw/zinc/64/36/38/554643638.db2.gz LRMJHMLBWTVHRI-ZNZIZOMTSA-N 0 1 541.431 6.232 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000101135326 554651211 /nfs/dbraw/zinc/65/12/11/554651211.db2.gz JMXJJWRHEJZENI-ZNZIZOMTSA-N 0 1 506.986 5.579 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000101195561 554671967 /nfs/dbraw/zinc/67/19/67/554671967.db2.gz RKPQVONPAYTESG-GIWBLDEGSA-N 0 1 543.801 5.258 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(C(C)=O)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101217235 554684555 /nfs/dbraw/zinc/68/45/55/554684555.db2.gz RAYJLBGXBQZTPU-KCHLEUMXSA-N 0 1 514.578 5.128 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101360859 554742478 /nfs/dbraw/zinc/74/24/78/554742478.db2.gz LQAIAPFEDGJJKY-NBJHOTSESA-N 0 1 548.639 6.442 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191258 554894265 /nfs/dbraw/zinc/89/42/65/554894265.db2.gz YBGXFHSCFMYWJF-GCLYCDDRSA-N 0 1 587.119 7.395 40 0 KKABMN CC1=C[C@@H]2N(c3ccc(Cl)cc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191399 554894581 /nfs/dbraw/zinc/89/45/81/554894581.db2.gz KXURFAPLYHJJQG-OWGRSJDOSA-N 0 1 581.156 7.517 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](OC(=O)c1ccccc1)c1ccc(Br)cc1 ZINC000102409584 554923044 /nfs/dbraw/zinc/92/30/44/554923044.db2.gz IDYAKPSZJHEKMQ-CZRWUYJTSA-N 0 1 647.631 10.453 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102553895 554963461 /nfs/dbraw/zinc/96/34/61/554963461.db2.gz RFPUSBURMCLQQW-XYIJYTLJSA-N 0 1 590.701 6.320 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000102554874 554963830 /nfs/dbraw/zinc/96/38/30/554963830.db2.gz SQNVYPDRDQGODL-ITHGDKCPSA-N 0 1 596.727 7.140 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000102561230 554968223 /nfs/dbraw/zinc/96/82/23/554968223.db2.gz RJVSPADDYRLXHJ-FUDKSRODSA-N 0 1 588.252 5.367 40 0 KKABMN CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O[P@@](=O)(O[C@H]1C[C@H]3CC[C@]1(C)C3(C)C)[C@H](NCc1ccccc1)c1ccccc1)C2 ZINC000102676399 555004048 /nfs/dbraw/zinc/00/40/48/555004048.db2.gz BATYDYQRHLJKAS-RGFVMMCKSA-N 0 1 549.736 9.131 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000102708859 555015938 /nfs/dbraw/zinc/01/59/38/555015938.db2.gz AMQXICBZAUZORP-XHWIWGEHSA-N 0 1 506.558 5.077 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cccc(OC)c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000102708859 555015941 /nfs/dbraw/zinc/01/59/41/555015941.db2.gz AMQXICBZAUZORP-XHWIWGEHSA-N 0 1 506.558 5.077 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1OC ZINC000102746494 555038948 /nfs/dbraw/zinc/03/89/48/555038948.db2.gz LRMJHMLBWTVHRI-UODIDJSMSA-N 0 1 541.431 6.232 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000102762283 555053158 /nfs/dbraw/zinc/05/31/58/555053158.db2.gz DLKDEKRTILPQDY-FUPPJEDESA-N 0 1 543.801 5.258 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102865731 555095248 /nfs/dbraw/zinc/09/52/48/555095248.db2.gz KRAWAVSRNVXMPA-XJBBNLILSA-N 0 1 573.092 7.149 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000102866969 555096380 /nfs/dbraw/zinc/09/63/80/555096380.db2.gz DEWWSCGSCXXTIC-KCHLEUMXSA-N 0 1 589.431 6.272 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102884571 555113787 /nfs/dbraw/zinc/11/37/87/555113787.db2.gz HYJFNQZOYUKNBF-BSYZOHBLSA-N 0 1 554.646 6.250 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102886703 555117302 /nfs/dbraw/zinc/11/73/02/555117302.db2.gz TZUNLFJDWCLZIL-NGDRWEMDSA-N 0 1 599.481 6.396 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102888988 555122759 /nfs/dbraw/zinc/12/27/59/555122759.db2.gz AAAJFWWGPFFRCY-ULNSLHSMSA-N 0 1 603.444 6.227 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102888990 555122868 /nfs/dbraw/zinc/12/28/68/555122868.db2.gz AAAJFWWGPFFRCY-AWCRTANDSA-N 0 1 603.444 6.227 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102892860 555129293 /nfs/dbraw/zinc/12/92/93/555129293.db2.gz JKDVOPPSKQIMEM-WQDCPGLISA-N 0 1 552.674 6.858 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)cc1 ZINC000102893018 555129569 /nfs/dbraw/zinc/12/95/69/555129569.db2.gz OMWRNGACGBMPBK-GOLATDCPSA-N 0 1 556.637 6.689 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(F)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)cc1 ZINC000102893026 555129588 /nfs/dbraw/zinc/12/95/88/555129588.db2.gz OMWRNGACGBMPBK-NLVFCZGTSA-N 0 1 556.637 6.689 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102893328 555130601 /nfs/dbraw/zinc/13/06/01/555130601.db2.gz JBAPVEUVVINPCP-XJBBNLILSA-N 0 1 572.730 7.337 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102894556 555132537 /nfs/dbraw/zinc/13/25/37/555132537.db2.gz ULZKVTIAJPOSSB-DTXPUJKBSA-N 0 1 599.481 6.478 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102895530 555134650 /nfs/dbraw/zinc/13/46/50/555134650.db2.gz KBDZSYVWOIXFFL-HXBWQCRLSA-N 0 1 573.092 7.149 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102897233 555137635 /nfs/dbraw/zinc/13/76/35/555137635.db2.gz KDWRELCAWIZHRN-DTXPUJKBSA-N 0 1 555.030 6.369 40 0 KKABMN CC(=O)c1ccc(NC(=O)C(O)=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 ZINC000102945171 555171698 /nfs/dbraw/zinc/17/16/98/555171698.db2.gz NJZIHRRKPQGQLA-UHFFFAOYSA-N 0 1 548.624 5.954 40 0 KKABMN COc1cccc(C(=O)[C@@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N32)c1 ZINC000103519558 555424904 /nfs/dbraw/zinc/42/49/04/555424904.db2.gz QFCRDRIZLIPPSP-ZALLFBGUSA-N 0 1 556.618 5.560 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000103519574 555425358 /nfs/dbraw/zinc/42/53/58/555425358.db2.gz DRZDKYKOOMXBJK-CUTZTJRCSA-N 0 1 570.645 5.950 40 0 KKABMN COc1ccc(C(O)=C2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103519917 555425371 /nfs/dbraw/zinc/42/53/71/555425371.db2.gz RZCCVEZFKPYESN-WLDYPGBFSA-N 0 1 556.618 5.560 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103519920 555425380 /nfs/dbraw/zinc/42/53/80/555425380.db2.gz RZCCVEZFKPYESN-ZALLFBGUSA-N 0 1 556.618 5.560 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(C(=O)c3ccco3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000103520572 555425821 /nfs/dbraw/zinc/42/58/21/555425821.db2.gz SGSXNADEYJDAMK-HKFRAXQBSA-N 0 1 530.580 5.534 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103520884 555426185 /nfs/dbraw/zinc/42/61/85/555426185.db2.gz VWLYEPWPZOISMM-JUQCDRLLSA-N 0 1 544.582 5.690 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000103532930 555433242 /nfs/dbraw/zinc/43/32/42/555433242.db2.gz HYGHLBUQCYKRDY-VLMNPVQYSA-N 0 1 539.635 5.945 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000103532936 555433297 /nfs/dbraw/zinc/43/32/97/555433297.db2.gz HYGHLBUQCYKRDY-UIUKDCGCSA-N 0 1 539.635 5.945 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21c2ccccc2NC1=O ZINC000103534848 555434779 /nfs/dbraw/zinc/43/47/79/555434779.db2.gz USPDOZISWIZQIT-CPWWYQHDSA-N 0 1 534.612 5.394 40 0 KKABMN COc1ccc([C@@H]2C=C(Nc3ccc(-c4ccccc4)cc3)C(=O)N2c2ccc(-c3ccccc3)cc2)cc1 ZINC000103753600 555468363 /nfs/dbraw/zinc/46/83/63/555468363.db2.gz NFFXPBTVKMQHOW-UMSFTDKQSA-N 0 1 508.621 8.113 40 0 KKABMN CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000103995799 571371017 /nfs/dbraw/zinc/37/10/17/571371017.db2.gz ZWGSNCWRHRBMLC-FWUCURJTSA-N 0 1 558.644 8.963 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c1 ZINC000105916042 571409441 /nfs/dbraw/zinc/40/94/41/571409441.db2.gz MSABOHAYAXXCMZ-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000106717361 571415563 /nfs/dbraw/zinc/41/55/63/571415563.db2.gz LTBONACHYDEDBF-UHFFFAOYSA-N 0 1 600.516 5.611 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c1C ZINC000107579498 571420427 /nfs/dbraw/zinc/42/04/27/571420427.db2.gz UCJBBEPJIZSUCA-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 ZINC000107599209 571420475 /nfs/dbraw/zinc/42/04/75/571420475.db2.gz YQQLCTQDRWIPIV-LJAQVGFWSA-N 0 1 577.684 5.424 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)c1 ZINC000107615072 571420576 /nfs/dbraw/zinc/42/05/76/571420576.db2.gz ALGRTRVIRFQMRJ-UHFFFAOYSA-N 0 1 551.133 7.611 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)ccc2Cl)c1 ZINC000107703428 571420853 /nfs/dbraw/zinc/42/08/53/571420853.db2.gz JVKWCEJNCDIBBB-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000107800602 571421193 /nfs/dbraw/zinc/42/11/93/571421193.db2.gz VYKSZGAAMOLXED-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000107897016 571421575 /nfs/dbraw/zinc/42/15/75/571421575.db2.gz BLNRWPSMQGBXRH-UHFFFAOYSA-N 0 1 550.102 5.040 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)cc2)c1 ZINC000108190936 571422568 /nfs/dbraw/zinc/42/25/68/571422568.db2.gz UEPHCXHWVGBOEH-UHFFFAOYSA-N 0 1 535.647 5.157 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000108350043 571423456 /nfs/dbraw/zinc/42/34/56/571423456.db2.gz XAYPBJFKFLAGFN-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000108538738 571426168 /nfs/dbraw/zinc/42/61/68/571426168.db2.gz SQMZBSUFQYIOHN-UHFFFAOYSA-N 0 1 552.911 6.298 40 0 KKABMN O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000108925149 571427577 /nfs/dbraw/zinc/42/75/77/571427577.db2.gz GNSQATIMFCZVJV-UHFFFAOYSA-N 0 1 534.037 5.366 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1Cl ZINC000108973377 571427968 /nfs/dbraw/zinc/42/79/68/571427968.db2.gz BHXFGPNARDUDKX-UHFFFAOYSA-N 0 1 523.998 5.225 40 0 KKABMN O=c1/c(=C\c2cc(Cl)cc(Cl)c2O)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000145523668 571456567 /nfs/dbraw/zinc/45/65/67/571456567.db2.gz HUPPKJFDVRVVOS-XOBACGFXSA-N 0 1 539.871 5.985 40 0 KKABMN COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5cc(I)c(O)c(I)c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000150364942 571464487 /nfs/dbraw/zinc/46/44/87/571464487.db2.gz NVXPMYWJWKPZFJ-DJTCXORXSA-N 0 1 748.380 5.251 40 0 KKABMN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000150411861 571484000 /nfs/dbraw/zinc/48/40/00/571484000.db2.gz QNJZVDBFOWNGGF-SGRXEVKCSA-N 0 1 632.716 7.001 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)c1 ZINC000150426170 571490417 /nfs/dbraw/zinc/49/04/17/571490417.db2.gz TTZSRPAHYZJWJN-UHFFFAOYSA-N 0 1 653.823 5.377 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000150434397 571494851 /nfs/dbraw/zinc/49/48/51/571494851.db2.gz AJKMKZWQSNCRNR-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000150468352 571508489 /nfs/dbraw/zinc/50/84/89/571508489.db2.gz DGJOEAGQYPNAAE-UHFFFAOYSA-N 0 1 631.966 5.643 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccc(I)cc1 ZINC000150491885 571517216 /nfs/dbraw/zinc/51/72/16/571517216.db2.gz RUQRRPWJCAXMGH-VGOFMYFVSA-N 0 1 689.050 5.443 40 0 KKABMN CC(C)(C)C[C@@H]1N2[C@H](C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150663378 571528170 /nfs/dbraw/zinc/52/81/70/571528170.db2.gz RPMFQFBFADLWIT-IDXXRWHVSA-N 0 1 643.586 8.635 40 0 KKABMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5O)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000163287673 571534919 /nfs/dbraw/zinc/53/49/19/571534919.db2.gz OJBGFAUZZFKOBA-DJTCXORXSA-N 0 1 654.380 5.567 40 0 KKABMN O=c1/c(=C\c2cc(I)c(O)c(I)c2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000163301925 571535103 /nfs/dbraw/zinc/53/51/03/571535103.db2.gz JIDVHEMHWBADKH-XPCGLTFESA-N 0 1 688.328 5.234 40 0 KKABMN O=c1/c(=C\c2cc(I)c(O)c(I)c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163767714 571542970 /nfs/dbraw/zinc/54/29/70/571542970.db2.gz SLWWEVBTPZZDAG-JGTYQCAFSA-N 0 1 706.318 5.373 40 0 KKABMN CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c2ccccc2O1 ZINC000223847692 571561037 /nfs/dbraw/zinc/56/10/37/571561037.db2.gz UMAVGJIDZWXASE-DEOSSOPVSA-N 0 1 527.086 6.570 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000197827899 571565267 /nfs/dbraw/zinc/56/52/67/571565267.db2.gz HKKIQUMDMWDASY-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3C)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197828148 571565428 /nfs/dbraw/zinc/56/54/28/571565428.db2.gz OIZFFYYUHHBBTC-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000197963441 571566217 /nfs/dbraw/zinc/56/62/17/571566217.db2.gz QGPSVKGOJXDDFS-UHFFFAOYSA-N 0 1 634.567 5.343 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000198310648 571566912 /nfs/dbraw/zinc/56/69/12/571566912.db2.gz APJFGCUXKSSNKR-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000198312918 571567225 /nfs/dbraw/zinc/56/72/25/571567225.db2.gz JHZHWRDCKHBQPI-UHFFFAOYSA-N 0 1 646.143 5.001 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCc4ccccc4)s3)ccc2Cl)c1 ZINC000223944079 571580462 /nfs/dbraw/zinc/58/04/62/571580462.db2.gz QUPMOIVYIOILAL-UHFFFAOYSA-N 0 1 531.084 5.845 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2Cl)c(C)c1 ZINC000223966389 571585298 /nfs/dbraw/zinc/58/52/98/571585298.db2.gz ACLOFUMILPMUAH-UHFFFAOYSA-N 0 1 515.075 5.864 40 0 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CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(C34CC5CC(CC(C5)C3)C4)[nH]1)CCCC2 ZINC000253576122 572300487 /nfs/dbraw/zinc/30/04/87/572300487.db2.gz VKZYFGNISZWHDR-UHFFFAOYSA-N 0 1 500.690 5.120 40 0 KKABMN CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2 ZINC000253740552 572301999 /nfs/dbraw/zinc/30/19/99/572301999.db2.gz VFYNXKZVOUXHDX-UZESDNKDSA-N 0 1 810.938 5.296 40 0 KKABMN CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCC[N@@H+](Cc4ccc(-c5ccc(C(=O)[O-])c(O)c5)o4)[C@@H]3C[C@H]21 ZINC000257206672 572306930 /nfs/dbraw/zinc/30/69/30/572306930.db2.gz BELNWKWNYDDJMT-JRCQBRFGSA-N 0 1 505.567 5.338 40 0 KKABMN O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(CCc2c[nH]c3ccccc23)Cc2cc(Br)ccc2F)C1 ZINC000257247874 572310734 /nfs/dbraw/zinc/31/07/34/572310734.db2.gz JAYCUZNKXLZYAI-VSGBNLITSA-N 0 1 566.471 5.496 40 0 KKABMN CCCn1cc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 ZINC000257275716 572313377 /nfs/dbraw/zinc/31/33/77/572313377.db2.gz NQPXFVMCBFWURO-PMERELPUSA-N 0 1 523.121 5.965 40 0 KKABMN COc1ccc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)cc1O ZINC000257286021 572314444 /nfs/dbraw/zinc/31/44/44/572314444.db2.gz PJWFANJBHDJHJU-HKBQPEDESA-N 0 1 537.100 6.073 40 0 KKABMN COc1cc2c(cc1NC(=O)C[N@H+]1CCC[C@H]1Cc1c3ccccc3sc1C(=O)[O-])oc1ccccc12 ZINC000257297795 572315591 /nfs/dbraw/zinc/31/55/91/572315591.db2.gz RIVIKMUWHFZXHD-KRWDZBQOSA-N 0 1 514.603 6.153 40 0 KKABMN CC(C)C(=O)N[C@@]1(C)C[C@@H](c2cc(Br)cc(Br)c2O)O[C@H]2C[C@@H](C)CC[C@@H]21 ZINC000257301340 572315928 /nfs/dbraw/zinc/31/59/28/572315928.db2.gz RYAURFATLYZKCZ-KECSJVGSSA-N 0 1 503.275 5.714 40 0 KKABMN CCCC(=O)N[C@@]1(C)C[C@@H](c2cc(Br)cc(Br)c2O)O[C@H]2C[C@@H](C)CC[C@@H]21 ZINC000257337794 572319625 /nfs/dbraw/zinc/31/96/25/572319625.db2.gz YUKQARXNACGLHM-KECSJVGSSA-N 0 1 503.275 5.858 40 0 KKABMN O[C@@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)C[NH+]1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000067997817 1069681559 /nfs/dbraw/zinc/68/15/59/1069681559.db2.gz NYNOXQKYMUGVGH-IZZNHLLZSA-N 0 1 690.480 6.467 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2Cl)=N[C@H]1c1cccc(Br)c1 ZINC000408985778 1070346425 /nfs/dbraw/zinc/34/64/25/1070346425.db2.gz AWSZYVGVVZBQEZ-IBGZPJMESA-N 0 1 514.272 6.527 40 0 KKABMN C=C1N=C(SCc2ccc(Cl)cc2Cl)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408985778 1070346441 /nfs/dbraw/zinc/34/64/41/1070346441.db2.gz AWSZYVGVVZBQEZ-IBGZPJMESA-N 0 1 514.272 6.527 40 0 KKABMN CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc2c(c1)oc1ccccc12 ZINC000409002681 1070379334 /nfs/dbraw/zinc/37/93/34/1070379334.db2.gz PBKHHLQYZQJTDB-FQEVSTJZSA-N 0 1 698.295 6.575 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)cc1C ZINC000409411995 1070921937 /nfs/dbraw/zinc/92/19/37/1070921937.db2.gz PDBBZYMKFQHOCL-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN O=C([O-])c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1OCCC[NH+]1CCOCC1 ZINC000585267697 1071006882 /nfs/dbraw/zinc/00/68/82/1071006882.db2.gz POBHOIWPBOEJIN-HHHXNRCGSA-N 0 1 551.087 5.056 40 0 KKABMN COc1ccc(C[N@H+]2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1cc(C)cn1 ZINC000585270715 1071017517 /nfs/dbraw/zinc/01/75/17/1071017517.db2.gz IMLUCRSECCQJQO-HHHXNRCGSA-N 0 1 534.484 5.382 40 0 KKABMN COc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCN1CCCCCC1=O ZINC000585278835 1071034595 /nfs/dbraw/zinc/03/45/95/1071034595.db2.gz AIAQLNGDFODHIG-UHFFFAOYSA-N 0 1 565.538 5.579 40 0 KKABMN Cc1nc2ccc(NC(=O)COc3cccc([C@@H]4OC[C@@H](c5ccc(Cl)cc5)C[C@H]4C(C)C)c3)cc2[nH]1 ZINC000585295210 1071047000 /nfs/dbraw/zinc/04/70/00/1071047000.db2.gz PZRFUYMUYMTAEI-PJISXUAISA-N 0 1 518.057 7.060 40 0 KKABMN O=C1S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000409196411 1071072722 /nfs/dbraw/zinc/07/27/22/1071072722.db2.gz ZYKBGIAHDSBNNN-NTUHNPAUSA-N 0 1 536.572 5.654 40 0 KKABMN O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O)Nc1ccccc1Cl ZINC000409232131 1071074859 /nfs/dbraw/zinc/07/48/59/1071074859.db2.gz HAYDDYKJXATCFR-MKMNVTDBSA-N 0 1 502.173 5.137 40 0 KKABMN O=C(CN1C(=O)SC(=Cc2cc(I)c(O)c(I)c2)C1=O)c1ccc(Br)cc1 ZINC000409227711 1071074271 /nfs/dbraw/zinc/07/42/71/1071074271.db2.gz VKPRPGUQEVTNJZ-VIZOYTHASA-N 0 1 670.060 5.283 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408925769 1071076274 /nfs/dbraw/zinc/07/62/74/1071076274.db2.gz PLXPUQSIHLKJSO-UHFFFAOYSA-N 0 1 647.697 5.966 40 0 KKABMN O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000408924111 1071085143 /nfs/dbraw/zinc/08/51/43/1071085143.db2.gz OAJYHKNOCQNJJE-UHFFFAOYSA-N 0 1 514.522 5.979 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000408923293 1071087371 /nfs/dbraw/zinc/08/73/71/1071087371.db2.gz BHZILNZYXNJZSI-UHFFFAOYSA-N 0 1 684.114 6.011 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)c1 ZINC000408923120 1071088218 /nfs/dbraw/zinc/08/82/18/1071088218.db2.gz AAUJGPHTHKBPLB-UHFFFAOYSA-N 0 1 540.689 5.370 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408927466 1071197120 /nfs/dbraw/zinc/19/71/20/1071197120.db2.gz POVPVKDWUTYUIA-WDONWYDGSA-N 0 1 717.379 5.017 40 0 KKABMN COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000197321293 1071209845 /nfs/dbraw/zinc/20/98/45/1071209845.db2.gz FNASJEHITAPRCI-ITIZVALFSA-N 0 1 579.903 5.449 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000198318167 1071210256 /nfs/dbraw/zinc/21/02/56/1071210256.db2.gz DMFWQMANGVGMAQ-UHFFFAOYSA-N 0 1 644.569 5.401 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCC1 ZINC000408693282 1071391641 /nfs/dbraw/zinc/39/16/41/1071391641.db2.gz MLNOGWOJBDZMCJ-UHFFFAOYSA-N 0 1 501.004 5.568 40 0 KKABMN COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n21 ZINC000408957897 1071442599 /nfs/dbraw/zinc/44/25/99/1071442599.db2.gz ULOCBZGNPSNZMS-YMAYPHAPSA-N 0 1 656.780 5.079 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(SC)cc4)cc3)cc2)c1 ZINC000408700756 1071454542 /nfs/dbraw/zinc/45/45/42/1071454542.db2.gz LHCJAMNIBMMESE-UHFFFAOYSA-N 0 1 627.766 5.304 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 ZINC000408712421 1071486518 /nfs/dbraw/zinc/48/65/18/1071486518.db2.gz ZVHRHWDZVDJWAC-UHFFFAOYSA-N 0 1 579.700 5.474 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1 ZINC000408712144 1071490301 /nfs/dbraw/zinc/49/03/01/1071490301.db2.gz FZMMEMLMRNIEEG-UHFFFAOYSA-N 0 1 648.590 6.330 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 ZINC000408711295 1071496231 /nfs/dbraw/zinc/49/62/31/1071496231.db2.gz FESZJJCOTBQOQT-UHFFFAOYSA-N 0 1 597.690 5.162 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 ZINC000408711400 1071498965 /nfs/dbraw/zinc/49/89/65/1071498965.db2.gz RXYCQAHOMJMYJU-UHFFFAOYSA-N 0 1 579.700 5.474 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000408711203 1071500900 /nfs/dbraw/zinc/50/09/00/1071500900.db2.gz HTMSOHSCVTTYRO-UHFFFAOYSA-N 0 1 528.472 5.488 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(Cl)c2C)=N[C@@H]1c1cccc(Br)c1 ZINC000408985225 1071501963 /nfs/dbraw/zinc/50/19/63/1071501963.db2.gz AHVORUIEXGJADD-OAQYLSRUSA-N 0 1 536.879 5.620 40 0 KKABMN C=C1N=C(SCC(=O)Nc2cccc(Cl)c2C)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408985225 1071501969 /nfs/dbraw/zinc/50/19/69/1071501969.db2.gz AHVORUIEXGJADD-OAQYLSRUSA-N 0 1 536.879 5.620 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 ZINC000408711126 1071505965 /nfs/dbraw/zinc/50/59/65/1071505965.db2.gz LWVVNMXRDKOODL-UHFFFAOYSA-N 0 1 593.727 5.331 40 0 KKABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)CC2)c1 ZINC000408710395 1071509485 /nfs/dbraw/zinc/50/94/85/1071509485.db2.gz DFWBWPDNXNCFTK-UHFFFAOYSA-N 0 1 542.499 5.409 40 0 KKABMN O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1 ZINC000408736497 1071556153 /nfs/dbraw/zinc/55/61/53/1071556153.db2.gz BZUQBXXZZCGEKJ-HXUWFJFHSA-N 0 1 721.127 5.840 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408734272 1071566459 /nfs/dbraw/zinc/56/64/59/1071566459.db2.gz VZCLQXJSFAPNMN-YVLHRROSSA-N 0 1 807.231 6.280 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)cc(C)c2)=N[C@H]1c1cccc(Br)c1 ZINC000408991957 1071576247 /nfs/dbraw/zinc/57/62/47/1071576247.db2.gz RUFROVZARMVAOC-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408991957 1071576254 /nfs/dbraw/zinc/57/62/54/1071576254.db2.gz RUFROVZARMVAOC-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccccc1)OCc1ccccc1 ZINC000408738295 1071609155 /nfs/dbraw/zinc/60/91/55/1071609155.db2.gz REKAVORZXIDCSE-HXUWFJFHSA-N 0 1 642.231 5.078 40 0 KKABMN Cc1cccc(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000408738266 1071611107 /nfs/dbraw/zinc/61/11/07/1071611107.db2.gz QWVRAPXRGZXFTQ-OAQYLSRUSA-N 0 1 656.258 5.386 40 0 KKABMN COc1ccc(OC)c(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000409004676 1071632583 /nfs/dbraw/zinc/63/25/83/1071632583.db2.gz YAPLXQPDBKVRNV-OAQYLSRUSA-N 0 1 702.283 5.095 40 0 KKABMN COc1ccc(C)cc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998222 1071660160 /nfs/dbraw/zinc/66/01/60/1071660160.db2.gz ARQUCARQEOMCCJ-NRFANRHFSA-N 0 1 686.284 5.395 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408757983 1071709729 /nfs/dbraw/zinc/70/97/29/1071709729.db2.gz FHMDGUUMIJVAKD-GLSAMTQTSA-N 0 1 670.379 5.175 40 0 KKABMN C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1Nc1ccccc1 ZINC000408796213 1071879942 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O=C1Nc2ccccc2[C@]12C(=C(O)c1ccc(Br)cc1)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]12 ZINC000070686506 553605273 /nfs/dbraw/zinc/60/52/73/553605273.db2.gz PNDSHIATOJKPKN-ZNSCEPEASA-N 0 1 562.851 5.117 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c(Cl)c1 ZINC000019934712 553636281 /nfs/dbraw/zinc/63/62/81/553636281.db2.gz WUSDKKUFCPQADJ-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN O=C([O-])[C@H](c1ccccc1)[N@@H+](Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000073633175 553653804 /nfs/dbraw/zinc/65/38/04/553653804.db2.gz GIBGVQDEBGNPBN-NDEPHWFRSA-N 0 1 505.536 7.113 40 0 KKABMN c1c(CC2(N(Cc3cc4ccccc4o3)Cc3cc4ccccc4o3)COC2)noc1CN1CCCCC1 ZINC000077262285 553655269 /nfs/dbraw/zinc/65/52/69/553655269.db2.gz TUTKZJISVBMHRC-UHFFFAOYSA-N 0 1 511.622 6.167 40 0 biogenic,in-vitro KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000020462245 553656137 /nfs/dbraw/zinc/65/61/37/553656137.db2.gz HTRIZWGXRUWICE-XMMPIXPASA-N 0 1 501.048 5.975 40 0 KKABMN O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 ZINC000020766606 553697543 /nfs/dbraw/zinc/69/75/43/553697543.db2.gz YRUNJMULZGDKOL-UHFFFAOYSA-N 0 1 519.022 6.526 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000095346124 553701028 /nfs/dbraw/zinc/70/10/28/553701028.db2.gz NVILDXNSTJZWOP-QKDODKLFSA-N 0 1 508.505 5.096 40 0 KKABMN S=C(NCCCN1CCN(CCCNC(=S)Nc2cccc3ccccc32)CC1)Nc1cccc2ccccc21 ZINC000022031879 553723349 /nfs/dbraw/zinc/72/33/49/553723349.db2.gz JTKYZIOCYUZSNI-UHFFFAOYSA-N 0 1 570.832 5.664 40 0 KKABMN CC(C)C(=O)[C@H](C(=O)Nc1ccccc1OCc1ccccc1)[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059557 553725136 /nfs/dbraw/zinc/72/51/36/553725136.db2.gz AAWVPWXNZXRMJI-LOYHVIPDSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN NC(=O)[C@H]1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000022447482 553742250 /nfs/dbraw/zinc/74/22/50/553742250.db2.gz IWMYIWLIESDFRZ-HHHXNRCGSA-N 0 1 604.529 5.266 40 0 in-man KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1C ZINC000022522214 553744349 /nfs/dbraw/zinc/74/43/49/553744349.db2.gz CSKCUHZKAVJQSP-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000022525009 553744466 /nfs/dbraw/zinc/74/44/66/553744466.db2.gz PHWANNWIHRGODG-LJQANCHMSA-N 0 1 512.075 5.933 40 0 KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000022525009 553744471 /nfs/dbraw/zinc/74/44/71/553744471.db2.gz PHWANNWIHRGODG-LJQANCHMSA-N 0 1 512.075 5.933 40 0 KKABMN COc1ccc(C(=O)[C@H]([C@@H](c2ccccc2)N2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000022593917 553747914 /nfs/dbraw/zinc/74/79/14/553747914.db2.gz JKRLPKPFJZYJAE-SAIUNTKASA-N 0 1 502.658 6.104 40 0 KKABMN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866317 553763416 /nfs/dbraw/zinc/76/34/16/553763416.db2.gz WNZXTJYZKCQEOB-DHUJRADRSA-N 0 1 611.750 5.458 40 0 KKABMN Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870114 553765036 /nfs/dbraw/zinc/76/50/36/553765036.db2.gz HQFPGDOMVXALHD-XIFFEERXSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872741 553765870 /nfs/dbraw/zinc/76/58/70/553765870.db2.gz AATVUTSIEGVYPD-DHUJRADRSA-N 0 1 595.751 5.676 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000097954987 553827188 /nfs/dbraw/zinc/82/71/88/553827188.db2.gz DLKDEKRTILPQDY-FUDKSRODSA-N 0 1 543.801 5.258 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(COc2ccccc2)cc1 ZINC000032116457 553864996 /nfs/dbraw/zinc/86/49/96/553864996.db2.gz XFQWGTIFEKYJJQ-UHFFFAOYSA-N 0 1 515.363 6.794 40 0 KKABMN CC(C)NC(=O)c1nnc(-c2cc3c(cc2OCc2ccccc2)n[nH]c3C(C)C)n1-c1ccc(Br)cc1 ZINC000097972236 553966370 /nfs/dbraw/zinc/96/63/70/553966370.db2.gz NUJYZDATLKYUQG-UHFFFAOYSA-N 0 1 573.495 6.414 40 0 KKABMN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@@H](C3)CN(C)C4)c1OC ZINC000098003565 554055116 /nfs/dbraw/zinc/05/51/16/554055116.db2.gz GBCVQFRXHFMNCA-ABYGYWHVSA-N 0 1 682.814 6.760 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039767669 554280624 /nfs/dbraw/zinc/28/06/24/554280624.db2.gz FYFRNNFAEPZSSZ-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)cc1Cl ZINC000100309130 554298213 /nfs/dbraw/zinc/29/82/13/554298213.db2.gz NHRHWWBYGJJSLO-UHFFFAOYSA-N 0 1 537.222 6.397 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)C(c1ccccc1)c1ccccc1 ZINC000100309260 554298503 /nfs/dbraw/zinc/29/85/03/554298503.db2.gz XPYLPZQWBPSEJC-UHFFFAOYSA-N 0 1 520.246 5.562 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc2c(Br)cccc12 ZINC000100309946 554299655 /nfs/dbraw/zinc/29/96/55/554299655.db2.gz YCZOEOMLZPIGLA-UHFFFAOYSA-N 0 1 597.288 7.005 40 0 KKABMN COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Br ZINC000100310195 554300029 /nfs/dbraw/zinc/30/00/29/554300029.db2.gz RRLULBFYIYESOE-UHFFFAOYSA-N 0 1 577.254 5.861 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(I)c1 ZINC000100311101 554300553 /nfs/dbraw/zinc/30/05/53/554300553.db2.gz JSXHZLFVWGHWCB-UHFFFAOYSA-N 0 1 594.228 5.694 40 0 KKABMN O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310962 554300578 /nfs/dbraw/zinc/30/05/78/554300578.db2.gz SGDOWAOMTJLDLS-FPYGCLRLSA-N 0 1 563.260 6.796 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(I)cc1 ZINC000100311195 554300647 /nfs/dbraw/zinc/30/06/47/554300647.db2.gz XLUFVKVYKUDGEC-UHFFFAOYSA-N 0 1 594.228 5.694 40 0 KKABMN CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044848233 554304688 /nfs/dbraw/zinc/30/46/88/554304688.db2.gz TWZUXVPVZWFBRF-VWLOTQADSA-N 0 1 504.608 5.754 40 0 KKABMN Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000044880654 554307238 /nfs/dbraw/zinc/30/72/38/554307238.db2.gz DSNSLRNAFBRDFN-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c2ccccc2)cc1 ZINC000044880975 554307586 /nfs/dbraw/zinc/30/75/86/554307586.db2.gz RPZYVFODNKXREC-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000044904130 554309830 /nfs/dbraw/zinc/30/98/30/554309830.db2.gz GVJQXEBOFOVOAU-RUZDIDTESA-N 0 1 515.075 6.283 40 0 KKABMN COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)C3C(=O)C2[C@@H](c2ccc(OC)cc2)N[C@H]3c2ccc(OC)cc2)cc1 ZINC000059641099 554416951 /nfs/dbraw/zinc/41/69/51/554416951.db2.gz SJYGOTYPICEFKJ-XYWJRZMHSA-N 0 1 564.682 5.994 40 0 KKABMN CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059785692 554430240 /nfs/dbraw/zinc/43/02/40/554430240.db2.gz DEXFPUZLJYSAEO-ROFWYLAISA-N 0 1 527.624 5.417 40 0 KKABMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1O[C@@H](C)CC ZINC000100750240 554466017 /nfs/dbraw/zinc/46/60/17/554466017.db2.gz GFYWSKZRDYFRCN-SQTTZXIOSA-N 0 1 554.687 7.841 40 0 KKABMN COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c2ccccc2)cc1 ZINC000059886972 554467668 /nfs/dbraw/zinc/46/76/68/554467668.db2.gz QGGLNXSIOIWPHB-NHFJDJAPSA-N 0 1 528.630 5.992 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059923592 554473793 /nfs/dbraw/zinc/47/37/93/554473793.db2.gz XQEKUSNMCOUPIB-UHFFFAOYSA-N 0 1 598.706 5.530 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3Cl)cc2)c1 ZINC000060028346 554492515 /nfs/dbraw/zinc/49/25/15/554492515.db2.gz SLTCKQMETTUCBD-UHFFFAOYSA-N 0 1 616.117 5.520 40 0 KKABMN COc1ccc(CN(Cc2ccc(OC)cc2)C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 ZINC000067870599 554533848 /nfs/dbraw/zinc/53/38/48/554533848.db2.gz YDWFEZOLMCTWHY-ZYPDKHHRSA-N 0 1 586.780 7.138 40 0 biogenic,in-vitro KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc(Br)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000101064342 554571166 /nfs/dbraw/zinc/57/11/66/554571166.db2.gz ZWUKXFVQPKWIQI-IDSQFFPFSA-N 0 1 595.518 6.757 40 0 KKABMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21C(=C(O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000101064393 554571381 /nfs/dbraw/zinc/57/13/81/554571381.db2.gz ZUEMIEDFYRIAHR-AWTHXPCVSA-N 0 1 576.878 5.426 40 0 KKABMN Cc1nn2c(nc(C)c(Cc3ccccc3)c2N2CCN(CCOc3cccc4ccccc43)CC2)c1-c1ccccc1 ZINC000101095409 554584388 /nfs/dbraw/zinc/58/43/88/554584388.db2.gz IHPKYFLWZVKBKE-UHFFFAOYSA-N 0 1 567.737 6.958 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101131485 554650284 /nfs/dbraw/zinc/65/02/84/554650284.db2.gz KJDHSCHCWVWFPI-NGDRWEMDSA-N 0 1 544.648 6.104 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101131485 554650286 /nfs/dbraw/zinc/65/02/86/554650286.db2.gz KJDHSCHCWVWFPI-NGDRWEMDSA-N 0 1 544.648 6.104 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101252409 554694224 /nfs/dbraw/zinc/69/42/24/554694224.db2.gz PFQZZQCRQNQZAQ-AWCRTANDSA-N 0 1 514.622 5.932 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000101360738 554742449 /nfs/dbraw/zinc/74/24/49/554742449.db2.gz GEVDKQLPVVXEBG-NBJHOTSESA-N 0 1 530.649 6.303 40 0 KKABMN COc1ccccc1NC(=O)Nc1nc(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)nc(Oc2ccccc2)n1 ZINC000101659112 554820749 /nfs/dbraw/zinc/82/07/49/554820749.db2.gz BQXJWZARQQKJPH-UHFFFAOYSA-N 0 1 613.660 5.268 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191180 554894277 /nfs/dbraw/zinc/89/42/77/554894277.db2.gz QYLVZMIETVLXEO-VIJPYWPYSA-N 0 1 566.701 7.131 40 0 KKABMN CC(C)Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191450 554894925 /nfs/dbraw/zinc/89/49/25/554894925.db2.gz QPAIKQZCNOUISO-CBTPHDETSA-N 0 1 567.129 7.127 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102551804 554962276 /nfs/dbraw/zinc/96/22/76/554962276.db2.gz LDAYFPOFXXVTBH-RMCTXKKHSA-N 0 1 568.673 6.558 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102552569 554962808 /nfs/dbraw/zinc/96/28/08/554962808.db2.gz BBOHAIIIDKKKOY-PKTNWEFCSA-N 0 1 556.521 5.244 40 0 KKABMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1O[C@H](C)CC ZINC000102661328 555000503 /nfs/dbraw/zinc/00/05/03/555000503.db2.gz DHJWEZGWCLEEJH-ILMRUQJISA-N 0 1 596.768 9.012 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000102750303 555043986 /nfs/dbraw/zinc/04/39/86/555043986.db2.gz JMXJJWRHEJZENI-UODIDJSMSA-N 0 1 506.986 5.579 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102750217 555044068 /nfs/dbraw/zinc/04/40/68/555044068.db2.gz SGYNSRYDTADTRE-OZNIXHKMSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102750217 555044070 /nfs/dbraw/zinc/04/40/70/555044070.db2.gz SGYNSRYDTADTRE-OZNIXHKMSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102756986 555049702 /nfs/dbraw/zinc/04/97/02/555049702.db2.gz WSGXYDUGBGMQTN-OZNIXHKMSA-N 0 1 500.595 5.624 40 0 KKABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1Br ZINC000102761278 555052559 /nfs/dbraw/zinc/05/25/59/555052559.db2.gz TWXMRUSISZIMHZ-BHIFYINESA-N 0 1 513.775 5.162 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(OCC)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102763075 555053747 /nfs/dbraw/zinc/05/37/47/555053747.db2.gz WZVOTJPLDFAAHD-SSBOKUKZSA-N 0 1 530.621 5.714 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(OCC)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102763075 555053748 /nfs/dbraw/zinc/05/37/48/555053748.db2.gz WZVOTJPLDFAAHD-SSBOKUKZSA-N 0 1 530.621 5.714 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102865735 555095240 /nfs/dbraw/zinc/09/52/40/555095240.db2.gz KRAWAVSRNVXMPA-XCKVCADESA-N 0 1 573.092 7.149 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102885394 555115535 /nfs/dbraw/zinc/11/55/35/555115535.db2.gz NGPGDNUELGEEOY-HKRZWTHNSA-N 0 1 550.655 5.601 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21 ZINC000102887075 555118162 /nfs/dbraw/zinc/11/81/62/555118162.db2.gz GUAGTPGUTGYUGT-UIUKDCGCSA-N 0 1 554.602 5.662 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)cc1 ZINC000102887769 555120100 /nfs/dbraw/zinc/12/01/00/555120100.db2.gz WTVQPCPUGQEZOF-NLVFCZGTSA-N 0 1 573.092 7.203 40 0 KKABMN Cc1ccc(C(=O)[C@@H]2C(=C(O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102892861 555129249 /nfs/dbraw/zinc/12/92/49/555129249.db2.gz JKDVOPPSKQIMEM-GCLYCDDRSA-N 0 1 552.674 6.858 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102893967 555132053 /nfs/dbraw/zinc/13/20/53/555132053.db2.gz DCSMQSUQPJLMAR-PKTNWEFCSA-N 0 1 607.421 6.411 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102894434 555132571 /nfs/dbraw/zinc/13/25/71/555132571.db2.gz MERBINIMWJKIGN-KCHLEUMXSA-N 0 1 572.976 5.758 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102896166 555135800 /nfs/dbraw/zinc/13/58/00/555135800.db2.gz RDTKWHJDEOVLTE-FFZMAEAUSA-N 0 1 580.728 7.502 40 0 KKABMN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103332870 555359935 /nfs/dbraw/zinc/35/99/35/555359935.db2.gz UNARJIQHQMBRBX-KYXFPJSOSA-N 0 1 546.711 6.926 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332863 555359944 /nfs/dbraw/zinc/35/99/44/555359944.db2.gz NMKBECSUGZNALP-HPNWTYDNSA-N 0 1 544.676 6.557 40 0 KKABMN CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000103518443 555423929 /nfs/dbraw/zinc/42/39/29/555423929.db2.gz PJAKLDZWFIABNU-LZEUDMGESA-N 0 1 556.460 5.026 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103521040 555426182 /nfs/dbraw/zinc/42/61/82/555426182.db2.gz GNARQZJKIVFXNO-YGGCMVMVSA-N 0 1 530.649 6.303 40 0 KKABMN O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103523891 555427463 /nfs/dbraw/zinc/42/74/63/555427463.db2.gz HBDFOCFVBQODHH-LNHQPZRBSA-N 0 1 546.026 5.952 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc4c(c3)OCO4)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N32)c1 ZINC000103532450 555432880 /nfs/dbraw/zinc/43/28/80/555432880.db2.gz QYHDOVMMBAAWSD-VLMNPVQYSA-N 0 1 570.601 5.280 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103536031 555435540 /nfs/dbraw/zinc/43/55/40/555435540.db2.gz ARHLRNPVGBBQBT-HPNWTYDNSA-N 0 1 544.582 5.690 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(F)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000103535730 555435590 /nfs/dbraw/zinc/43/55/90/555435590.db2.gz RINIXDQMIPUUAD-CLWMVSBGSA-N 0 1 528.583 6.072 40 0 KKABMN O=C(Nc1ccc2nc(-c3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c2c1)C12CC3CC(CC(C3)C1)C2 ZINC000103772874 555475524 /nfs/dbraw/zinc/47/55/24/555475524.db2.gz TVGQXNBCRZGQDW-UHFFFAOYSA-N 0 1 548.731 7.540 40 0 KKABMN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000067870601 565116688 /nfs/dbraw/zinc/11/66/88/565116688.db2.gz POYOECKUCHPQML-NSROOHRNSA-N 0 1 506.650 6.307 40 0 biogenic,in-vitro KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000103862480 571367515 /nfs/dbraw/zinc/36/75/15/571367515.db2.gz SDALEATTYRXNQW-OBVMJLIASA-N 0 1 595.902 5.057 40 0 KKABMN COc1ccc(C(=O)N2c3ccccc3N=C3C[C@H](c4ccc(C(C)(C)C)cc4)CC(=O)C3[C@@H]2c2ccccc2Cl)cc1 ZINC000104609269 571381695 /nfs/dbraw/zinc/38/16/95/571381695.db2.gz FZLDYRQSOPJKQI-LHAPQZOASA-N 0 1 591.151 9.510 40 0 KKABMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1 ZINC000104656966 571384185 /nfs/dbraw/zinc/38/41/85/571384185.db2.gz TZXYWOXNJAOJKZ-YXDQGSNCSA-N 0 1 579.903 5.449 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104659172 571384785 /nfs/dbraw/zinc/38/47/85/571384785.db2.gz GIIOOWNXFQTIPT-LYRGBEMXSA-N 0 1 549.877 5.440 40 0 KKABMN CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccncc2)cc1 ZINC000104659687 571384905 /nfs/dbraw/zinc/38/49/05/571384905.db2.gz KTSYSVLAHUHOSZ-OOOSNSGVSA-N 0 1 527.668 8.243 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N1 ZINC000104676744 571385188 /nfs/dbraw/zinc/38/51/88/571385188.db2.gz VREBYXSLJPCPAB-MFUBYVTQSA-N 0 1 559.515 5.714 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N1 ZINC000104676750 571385221 /nfs/dbraw/zinc/38/52/21/571385221.db2.gz VREBYXSLJPCPAB-RWTNITNYSA-N 0 1 559.515 5.714 40 0 KKABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 ZINC000105222651 571392223 /nfs/dbraw/zinc/39/22/23/571392223.db2.gz YZPHXNJBMUGLIU-VMPITWQZSA-N 0 1 573.502 5.318 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c1 ZINC000105311275 571396768 /nfs/dbraw/zinc/39/67/68/571396768.db2.gz FKSLQQSYFQEGPE-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN CC(C)c1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000222825238 571402613 /nfs/dbraw/zinc/40/26/13/571402613.db2.gz ZTGGXKBRWHJMNN-UHFFFAOYSA-N 0 1 513.472 5.132 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)cc1C ZINC000105887129 571409195 /nfs/dbraw/zinc/40/91/95/571409195.db2.gz WJVIQXQGSKZPFF-UHFFFAOYSA-N 0 1 540.085 6.072 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)cc1C ZINC000106050043 571411222 /nfs/dbraw/zinc/41/12/22/571411222.db2.gz RDGDQCXBFNEJAT-UHFFFAOYSA-N 0 1 554.837 5.923 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)c1C ZINC000107615949 571420549 /nfs/dbraw/zinc/42/05/49/571420549.db2.gz MQGQFORIMMWXGX-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)CC2)cc1 ZINC000108564215 571426300 /nfs/dbraw/zinc/42/63/00/571426300.db2.gz NFUSNMNEUMOJIA-UHFFFAOYSA-N 0 1 542.499 5.409 40 0 KKABMN CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc2c(c1)CCCC2 ZINC000223057684 571426797 /nfs/dbraw/zinc/42/67/97/571426797.db2.gz SSXQNXVSWFDSBD-AREMUKBSSA-N 0 1 511.087 6.518 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)c1 ZINC000109060879 571428257 /nfs/dbraw/zinc/42/82/57/571428257.db2.gz FRBFORUDEHGBRR-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)cc1C ZINC000110040670 571430603 /nfs/dbraw/zinc/43/06/03/571430603.db2.gz FVLAWPSKHYSTIT-UHFFFAOYSA-N 0 1 528.255 6.426 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1Cl ZINC000109754277 571429917 /nfs/dbraw/zinc/42/99/17/571429917.db2.gz KNJDHOYFNVCNIS-UHFFFAOYSA-N 0 1 527.429 7.147 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c(C)c1 ZINC000110065445 571430588 /nfs/dbraw/zinc/43/05/88/571430588.db2.gz QJDSRLCLAIMIAK-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)c1 ZINC000110270857 571430992 /nfs/dbraw/zinc/43/09/92/571430992.db2.gz GJWOENKHMUBDIX-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c1 ZINC000110307392 571431050 /nfs/dbraw/zinc/43/10/50/571431050.db2.gz PANXFLLBMCSDOC-UHFFFAOYSA-N 0 1 541.497 6.213 40 0 KKABMN COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1C(C)C ZINC000223302862 571457795 /nfs/dbraw/zinc/45/77/95/571457795.db2.gz FZOCLFQIYNMKJV-IBGZPJMESA-N 0 1 515.075 6.381 40 0 KKABMN C=C(c1ccc(C(=c2[nH]c(=C(C3=NC(=C(C4=NCC(Br)=C4Br)c4ccccc4)C=C3)c3ccccc3)c(Br)c2Br)c2ccccc2)[nH]1)c1ccccc1 ZINC000150345866 571460235 /nfs/dbraw/zinc/46/02/35/571460235.db2.gz LRPZTUXKELTCJF-QTJUENDZSA-N 0 1 946.379 11.174 40 0 KKABMN O=C(OC[C@@H]1O[C@H](n2nc(SCc3ccccc3)c(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393847 571475228 /nfs/dbraw/zinc/47/52/28/571475228.db2.gz CJAVQGNQEZZJRN-ZRDZJBIISA-N 0 1 695.775 5.799 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)nc2c1 ZINC000150424962 571489554 /nfs/dbraw/zinc/48/95/54/571489554.db2.gz HVLDVXZJLFFUDN-UVNIZBPJSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)cc3C)NC(=O)c3ccccc3)nc2c1 ZINC000150424962 571489556 /nfs/dbraw/zinc/48/95/56/571489556.db2.gz HVLDVXZJLFFUDN-UVNIZBPJSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2nc(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)[nH]c2c1 ZINC000150424962 571489558 /nfs/dbraw/zinc/48/95/58/571489558.db2.gz HVLDVXZJLFFUDN-UVNIZBPJSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)c(C)c1 ZINC000150426994 571491321 /nfs/dbraw/zinc/49/13/21/571491321.db2.gz AZSOVDXADPNLBS-UHFFFAOYSA-N 0 1 672.534 7.483 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)c1 ZINC000150428171 571491920 /nfs/dbraw/zinc/49/19/20/571491920.db2.gz KCGHTFCIFDOJGC-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)c1 ZINC000150428849 571492467 /nfs/dbraw/zinc/49/24/67/571492467.db2.gz YRIJQDYDBSPKIO-UHFFFAOYSA-N 0 1 648.988 6.573 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)c1C ZINC000150434207 571494677 /nfs/dbraw/zinc/49/46/77/571494677.db2.gz RYRJWBBMRXDIOI-UHFFFAOYSA-N 0 1 648.988 6.573 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)cc1C ZINC000150434316 571494888 /nfs/dbraw/zinc/49/48/88/571494888.db2.gz ZMIORHFHVJSWLG-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)c1 ZINC000223602683 571511511 /nfs/dbraw/zinc/51/15/11/571511511.db2.gz ICHAJAFOLCRGSX-UHFFFAOYSA-N 0 1 509.027 5.720 40 0 KKABMN O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000150536084 571520498 /nfs/dbraw/zinc/52/04/98/571520498.db2.gz XDROSPZFMAZBPF-MDKWHNKZSA-N 0 1 646.699 6.721 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2Cl)cc1C ZINC000223659453 571522125 /nfs/dbraw/zinc/52/21/25/571522125.db2.gz DYRNBDAIPMPPDV-UHFFFAOYSA-N 0 1 533.462 6.182 40 0 KKABMN COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 ZINC000223708410 571530647 /nfs/dbraw/zinc/53/06/47/571530647.db2.gz MFSXGWCBLKLRJU-KRWDZBQOSA-N 0 1 503.020 5.266 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000161981982 571531925 /nfs/dbraw/zinc/53/19/25/571531925.db2.gz IQYZUXCNOUSEMH-SEXPAEGTSA-N 0 1 628.773 6.203 40 0 KKABMN COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc(I)c(O)c(I)c4)c(=O)n31)c1ccccc1CC2 ZINC000163199411 571532948 /nfs/dbraw/zinc/53/29/48/571532948.db2.gz COEMFABDSOJBKX-AQIZGWBQSA-N 0 1 718.354 5.242 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000198312503 571567270 /nfs/dbraw/zinc/56/72/70/571567270.db2.gz HVLPAZZYNJJFIV-UHFFFAOYSA-N 0 1 649.669 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O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCSc1nc(-c2ccccc2)n[nH]1 ZINC000226039196 572112521 /nfs/dbraw/zinc/11/25/21/572112521.db2.gz FVQMAEZGMMDHCT-UHFFFAOYSA-N 0 1 655.427 5.640 40 0 KKABMN Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)Cc2ccc(Cl)cc2)c(C)c1 ZINC000226043780 572113232 /nfs/dbraw/zinc/11/32/32/572113232.db2.gz MPMBYCZZRQXEOI-UHFFFAOYSA-N 0 1 584.167 5.150 40 0 KKABMN Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226069809 572125646 /nfs/dbraw/zinc/12/56/46/572125646.db2.gz DFIGVWXGMBBKQS-SANMLTNESA-N 0 1 517.154 5.941 40 0 KKABMN COC(OC)c1c(O)c2c3c4c(C)c(O)c2c(O)c1NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263593700 572127305 /nfs/dbraw/zinc/12/73/05/572127305.db2.gz BOWLQQJFDGRYHV-DJDHGDDESA-N 0 1 771.857 5.046 40 0 KKABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(Br)c(Cl)c1 ZINC000408541943 572209680 /nfs/dbraw/zinc/20/96/80/572209680.db2.gz 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Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c1 ZINC000408548716 572229993 /nfs/dbraw/zinc/22/99/93/572229993.db2.gz TWGCTYFRWGDESQ-UHFFFAOYSA-N 0 1 543.925 6.419 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000408549387 572232069 /nfs/dbraw/zinc/23/20/69/572232069.db2.gz YRZAJCGDOWYWPE-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccccc1 ZINC000408561669 572248438 /nfs/dbraw/zinc/24/84/38/572248438.db2.gz UXMMDIBLIYBRDL-UHFFFAOYSA-N 0 1 523.010 6.584 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)N1CCCCCC1 ZINC000408596075 572270719 /nfs/dbraw/zinc/27/07/19/572270719.db2.gz RDHHZWPZYAWMIF-UHFFFAOYSA-N 0 1 500.020 6.341 40 0 KKABMN COc1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)c(OC)cc1Cl ZINC000408596179 572270748 /nfs/dbraw/zinc/27/07/48/572270748.db2.gz RLIDNHMHEHJIKS-UHFFFAOYSA-N 0 1 511.383 5.072 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCC2 ZINC000408605447 572274432 /nfs/dbraw/zinc/27/44/32/572274432.db2.gz IWCANMGOTVWTGQ-UHFFFAOYSA-N 0 1 533.071 5.737 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1Cl ZINC000408608637 572275616 /nfs/dbraw/zinc/27/56/16/572275616.db2.gz OIUBMVLNQSGQQS-UHFFFAOYSA-N 0 1 503.329 6.374 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)c(C)c1 ZINC000408609708 572275852 /nfs/dbraw/zinc/27/58/52/572275852.db2.gz QDRGZNYWEAZMPY-UHFFFAOYSA-N 0 1 549.052 5.335 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2Cl)c1C ZINC000408615306 572278229 /nfs/dbraw/zinc/27/82/29/572278229.db2.gz OPWUUHSQFVRBLT-UHFFFAOYSA-N 0 1 549.136 7.478 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000408616039 572278631 /nfs/dbraw/zinc/27/86/31/572278631.db2.gz VBCRGZKKLCPAKN-UHFFFAOYSA-N 0 1 573.671 5.038 40 0 KKABMN 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CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@H+]1[C@@H]1CCCc2ccc(-c3cccc(C(=O)[O-])n3)cc21 ZINC000585267287 1071010465 /nfs/dbraw/zinc/01/04/65/1071010465.db2.gz JMSKPKWZJIQAQX-RBISFHTESA-N 0 1 539.701 6.496 40 0 KKABMN COc1cc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)ccc1OCCCn1cc(C)cn1 ZINC000585275076 1071034982 /nfs/dbraw/zinc/03/49/82/1071034982.db2.gz VVUFAAMVPBCSSG-UHFFFAOYSA-N 0 1 528.093 5.345 40 0 KKABMN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)cc1Cl ZINC000409182111 1071071789 /nfs/dbraw/zinc/07/17/89/1071071789.db2.gz IYLKMHNAWMBILK-GIDUJCDVSA-N 0 1 654.651 5.238 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000409191894 1071072688 /nfs/dbraw/zinc/07/26/88/1071072688.db2.gz PTJMLSGLTQPXGS-NTUHNPAUSA-N 0 1 583.572 5.496 40 0 KKABMN O=C1S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1c1cccc(Cl)c1 ZINC000409214148 1071073755 /nfs/dbraw/zinc/07/37/55/1071073755.db2.gz VZQPUHNNEXOLQS-AWNIVKPZSA-N 0 1 536.572 5.654 40 0 KKABMN 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FQUOJODWUZKALR-UHFFFAOYSA-N 0 1 505.017 5.120 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1Cl ZINC000409407975 1072819039 /nfs/dbraw/zinc/81/90/39/1072819039.db2.gz BGFSJFHXAXFHLC-UHFFFAOYSA-N 0 1 504.439 5.065 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)c(C)c1 ZINC000409407984 1072819123 /nfs/dbraw/zinc/81/91/23/1072819123.db2.gz BILUKMAWZCSIJV-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)cc1C ZINC000409407680 1072820971 /nfs/dbraw/zinc/82/09/71/1072820971.db2.gz GPOFRYRKYMXGSW-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)Nc1ccc(F)c(Cl)c1 ZINC000409220335 1073005450 /nfs/dbraw/zinc/00/54/50/1073005450.db2.gz XCROLJSHWYNEBB-LHHJGKSTSA-N 0 1 658.614 5.069 40 0 KKABMN O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O)Nc1ccccc1Cl ZINC000409246178 1073078748 /nfs/dbraw/zinc/07/87/48/1073078748.db2.gz GBKUDWFJGUFOBC-NSIKDUERSA-N 0 1 502.173 5.137 40 0 KKABMN COCc1nc([C@@H](NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)c2ccc(OC)cc2)n[nH]1 ZINC001547139267 1073185532 /nfs/dbraw/zinc/18/55/32/1073185532.db2.gz SRAIVVCOXBAGKZ-WMVZVABBSA-N 0 1 786.879 6.306 40 0 KKABMN COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC(C)N2CCOCC2)cc1Cl ZINC001560406105 1073194889 /nfs/dbraw/zinc/19/48/89/1073194889.db2.gz SRUFSVDMTMZNFQ-UHFFFAOYSA-N 0 1 508.042 5.639 40 0 KKABMN CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001335568 551645393 /nfs/dbraw/zinc/64/53/93/551645393.db2.gz BIUIJGDGVGNTFU-SANMLTNESA-N 0 1 546.647 5.149 40 0 KKABMN CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001335568 551645395 /nfs/dbraw/zinc/64/53/95/551645395.db2.gz BIUIJGDGVGNTFU-SANMLTNESA-N 0 1 546.647 5.149 40 0 KKABMN CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460353 552502549 /nfs/dbraw/zinc/50/25/49/552502549.db2.gz YZYMLQGNRSZFFE-RVQNBHMFSA-N 0 1 626.710 5.571 40 0 KKABMN CCCc1ccc(Oc2c(=O)c3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c(CN(CCC)CCC)c3oc2C(F)(F)F)cc1 ZINC000006166859 552557217 /nfs/dbraw/zinc/55/72/17/552557217.db2.gz RAOUBFMAGCFOTP-UHFFFAOYSA-N 0 1 637.739 9.695 40 0 KKABMN O=C(c1cccs1)[C@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009010019 553199646 /nfs/dbraw/zinc/19/96/46/553199646.db2.gz MBAMLEPQTJUKSS-VHBXCGMBSA-N 0 1 502.595 5.604 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000009011798 553199664 /nfs/dbraw/zinc/19/96/64/553199664.db2.gz DUEVLRKFAWQZET-LUYUGSQRSA-N 0 1 504.630 5.974 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1Cl ZINC000009068354 553206650 /nfs/dbraw/zinc/20/66/50/553206650.db2.gz AJCRHBDURXXWFB-XBHXLOTBSA-N 0 1 533.517 9.132 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2ccccc2)C(=C(O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 ZINC000009111275 553210336 /nfs/dbraw/zinc/21/03/36/553210336.db2.gz ZWIGVAWXIVDOOY-HEFUCBFLSA-N 0 1 525.608 5.636 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)c1 ZINC000010112063 553328554 /nfs/dbraw/zinc/32/85/54/553328554.db2.gz WAOIIZXNSUKNFS-UHFFFAOYSA-N 0 1 507.052 5.560 40 0 KKABMN CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 ZINC000010112327 553328739 /nfs/dbraw/zinc/32/87/39/553328739.db2.gz RJRSTBXSLQIPFU-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCCCC2)o1)c1ccccc1 ZINC000012702590 553413993 /nfs/dbraw/zinc/41/39/93/553413993.db2.gz MIUNXJMAPYFSCR-NDEPHWFRSA-N 0 1 503.618 5.852 40 0 KKABMN CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063887 553443640 /nfs/dbraw/zinc/44/36/40/553443640.db2.gz NBLRDPHOEDEEAA-MHZLTWQESA-N 0 1 500.647 5.166 40 0 KKABMN CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064952 553444342 /nfs/dbraw/zinc/44/43/42/553444342.db2.gz GLPAFWPORRJRJB-HHHXNRCGSA-N 0 1 502.638 5.605 40 0 KKABMN CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064532 553444379 /nfs/dbraw/zinc/44/43/79/553444379.db2.gz WYACRMMWNFEAMM-AREMUKBSSA-N 0 1 530.673 5.061 40 0 KKABMN CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065115 553444550 /nfs/dbraw/zinc/44/45/50/553444550.db2.gz MORWGSUGVDIAMI-SANMLTNESA-N 0 1 502.638 5.605 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 ZINC000013649280 553480555 /nfs/dbraw/zinc/48/05/55/553480555.db2.gz TYJZXGYTLJTYHG-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c(C)c1 ZINC000013673922 553482438 /nfs/dbraw/zinc/48/24/38/553482438.db2.gz OSZFMGAOEVTBER-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)c1C ZINC000014153676 553503595 /nfs/dbraw/zinc/50/35/95/553503595.db2.gz VCXYRJRRCITWRU-UHFFFAOYSA-N 0 1 509.480 5.933 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)c1C ZINC000014154217 553503943 /nfs/dbraw/zinc/50/39/43/553503943.db2.gz AYOVZPPYRADACS-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1Cl ZINC000014154292 553504155 /nfs/dbraw/zinc/50/41/55/553504155.db2.gz CPXDJJAZDFSZIZ-UHFFFAOYSA-N 0 1 500.020 5.087 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000014401279 553515438 /nfs/dbraw/zinc/51/54/38/553515438.db2.gz YBPDPYJBSKILPT-GOSISDBHSA-N 0 1 512.628 5.208 40 0 KKABMN CCCCc1ccc(N=C2C[C@H](c3ccc(Br)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 ZINC000015304697 553531127 /nfs/dbraw/zinc/53/11/27/553531127.db2.gz HJZXMKBXPMEDAO-GDLZYMKVSA-N 0 1 517.511 8.218 40 0 KKABMN O=C(Nc1ccc(Cl)cc1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000015675830 553534021 /nfs/dbraw/zinc/53/40/21/553534021.db2.gz XCSSUVPLDQCOJR-SFHVURJKSA-N 0 1 504.856 5.343 40 0 biogenic,in-vitro KKABMN CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015707197 553534528 /nfs/dbraw/zinc/53/45/28/553534528.db2.gz NNOJQUMGRVWOND-DEOSSOPVSA-N 0 1 508.538 5.121 40 0 biogenic,in-vitro KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000018088278 553603625 /nfs/dbraw/zinc/60/36/25/553603625.db2.gz YCFGIEJBOWXYAF-AWCRTANDSA-N 0 1 514.622 5.878 40 0 KKABMN Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3N3CCC(c4noc5cc(F)ccc54)CC3)CC1)CCCC2 ZINC000072131320 553642913 /nfs/dbraw/zinc/64/29/13/553642913.db2.gz KFSXRPYSFQCHPR-UHFFFAOYSA-N 0 1 615.725 5.829 40 0 in-vitro KKABMN CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)cc2)CC1 ZINC000020459807 553654840 /nfs/dbraw/zinc/65/48/40/553654840.db2.gz RLBMUMVBFYTCJE-UHFFFAOYSA-N 0 1 513.663 6.125 40 0 KKABMN CCCN(C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 ZINC000077312636 553663952 /nfs/dbraw/zinc/66/39/52/553663952.db2.gz LSQHIGTXXXXQHQ-CZNDPXEESA-N 0 1 623.790 6.209 40 0 in-vitro KKABMN CCCN(C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 ZINC000077312633 553663987 /nfs/dbraw/zinc/66/39/87/553663987.db2.gz LSQHIGTXXXXQHQ-CZFRINIUSA-N 0 1 623.790 6.209 40 0 in-vitro KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccccc4)cc3)cc2)n1 ZINC000020492667 553665765 /nfs/dbraw/zinc/66/57/65/553665765.db2.gz FBGBNDGKHAKDBN-UHFFFAOYSA-N 0 1 504.637 5.439 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1Cl ZINC000020495278 553667268 /nfs/dbraw/zinc/66/72/68/553667268.db2.gz BMQVFJBGBKWZTJ-UHFFFAOYSA-N 0 1 512.075 5.933 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1Cl ZINC000022525730 553744891 /nfs/dbraw/zinc/74/48/91/553744891.db2.gz NTPKUADCZSLXOW-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869664 553764592 /nfs/dbraw/zinc/76/45/92/553764592.db2.gz DLPQBRGYCBKZND-MGBGTMOVSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022869823 553764987 /nfs/dbraw/zinc/76/49/87/553764987.db2.gz KKJVGWXWDDKFBQ-MGBGTMOVSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022871732 553765551 /nfs/dbraw/zinc/76/55/51/553765551.db2.gz WVAHWUPOFBSAIR-MGBGTMOVSA-N 0 1 573.745 5.825 40 0 KKABMN Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872750 553765789 /nfs/dbraw/zinc/76/57/89/553765789.db2.gz GTJNTBFHUNTRRR-MGBGTMOVSA-N 0 1 573.745 5.743 40 0 KKABMN O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780786 553821217 /nfs/dbraw/zinc/82/12/17/553821217.db2.gz PKEPAXDQTGYDRO-ATVSQVCMSA-N 0 1 514.632 5.735 40 0 KKABMN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000097954856 553826028 /nfs/dbraw/zinc/82/60/28/553826028.db2.gz DMHNEUYLYCQTPN-CHQNGUEUSA-N 0 1 534.612 6.024 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000030858677 553858876 /nfs/dbraw/zinc/85/88/76/553858876.db2.gz ZOKQHWJSVNXXRT-VWLOTQADSA-N 0 1 515.075 6.283 40 0 KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000030858669 553858986 /nfs/dbraw/zinc/85/89/86/553858986.db2.gz ZOKQHWJSVNXXRT-RUZDIDTESA-N 0 1 515.075 6.283 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc2ccccc2o1 ZINC000032116357 553864713 /nfs/dbraw/zinc/86/47/13/553864713.db2.gz LFFOHXPWRRVQNW-UHFFFAOYSA-N 0 1 508.353 5.836 40 0 KKABMN COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000032116735 553865294 /nfs/dbraw/zinc/86/52/94/553865294.db2.gz MJMPLQQHEVDNIW-UHFFFAOYSA-N 0 1 508.155 6.531 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000097972305 553966643 /nfs/dbraw/zinc/96/66/43/553966643.db2.gz WWWZQDBHAYNFDZ-WYWXSHKMSA-N 0 1 555.906 5.502 40 0 KKABMN CN1CCN(c2ccccc2NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)CC1 ZINC000035153482 554036426 /nfs/dbraw/zinc/03/64/26/554036426.db2.gz MRDGIKPLQTXZPL-ZRDIBKRKSA-N 0 1 515.466 5.532 40 0 KKABMN COc1ccc([C@@H](N[C@@H](C)c2ccccc2)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000097999596 554044413 /nfs/dbraw/zinc/04/44/13/554044413.db2.gz DNHREJPBNLHGJH-NHLQCZFHSA-N 0 1 597.821 10.193 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000039759400 554280181 /nfs/dbraw/zinc/28/01/81/554280181.db2.gz DFHIKAXKZAYOJE-UHFFFAOYSA-N 0 1 516.038 5.439 40 0 KKABMN Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c(C)c1 ZINC000100309401 554298514 /nfs/dbraw/zinc/29/85/14/554298514.db2.gz IPTPWJLWTJUAES-UHFFFAOYSA-N 0 1 526.412 5.472 40 0 KKABMN COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100309486 554298782 /nfs/dbraw/zinc/29/87/82/554298782.db2.gz WYZXNQHFINTQBA-YCRREMRBSA-N 0 1 603.292 6.260 40 0 KKABMN COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100309730 554299033 /nfs/dbraw/zinc/29/90/33/554299033.db2.gz WYFHRMMULYEBAL-UHFFFAOYSA-N 0 1 518.161 5.986 40 0 KKABMN CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100310190 554299965 /nfs/dbraw/zinc/29/99/65/554299965.db2.gz UKIORKKUGNNRHO-AWEZNQCLSA-N 0 1 540.439 6.267 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(Br)c1 ZINC000100310466 554300209 /nfs/dbraw/zinc/30/02/09/554300209.db2.gz DWYRAQIBIAQXPX-UHFFFAOYSA-N 0 1 547.228 5.852 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)C(Cl)(Cl)Cl ZINC000100310762 554300627 /nfs/dbraw/zinc/30/06/27/554300627.db2.gz VSAOYSGQSNIYAE-UHFFFAOYSA-N 0 1 509.596 5.146 40 0 KKABMN CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100311839 554301293 /nfs/dbraw/zinc/30/12/93/554301293.db2.gz OCLYGJCSRFCWQT-AWEZNQCLSA-N 0 1 540.439 6.267 40 0 KKABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044839328 554303747 /nfs/dbraw/zinc/30/37/47/554303747.db2.gz ANXMDWBGMWDSDC-AREMUKBSSA-N 0 1 504.608 5.754 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)ccc1Cl ZINC000044948241 554310412 /nfs/dbraw/zinc/31/04/12/554310412.db2.gz OSMUGGUPRUNPAI-HHHXNRCGSA-N 0 1 505.039 6.277 40 0 KKABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 ZINC000059294339 554387802 /nfs/dbraw/zinc/38/78/02/554387802.db2.gz LCNQOMQETLRYIH-UXBLZVDNSA-N 0 1 514.409 5.444 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2cccc(C(F)(F)F)c2)cc1 ZINC000059853061 554453597 /nfs/dbraw/zinc/45/35/97/554453597.db2.gz DPNCNFVBXWSYHG-UHFFFAOYSA-N 0 1 604.632 5.044 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059882262 554458128 /nfs/dbraw/zinc/45/81/28/554458128.db2.gz UTYZNWIFILSCNL-UHFFFAOYSA-N 0 1 607.754 5.564 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000059882958 554459209 /nfs/dbraw/zinc/45/92/09/554459209.db2.gz HPYIXHYWNXWCOV-UHFFFAOYSA-N 0 1 546.092 6.260 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000059882958 554459211 /nfs/dbraw/zinc/45/92/11/554459211.db2.gz HPYIXHYWNXWCOV-UHFFFAOYSA-N 0 1 546.092 6.260 40 0 KKABMN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c2ccccc2)cc1 ZINC000059883557 554460905 /nfs/dbraw/zinc/46/09/05/554460905.db2.gz HCGRVWSZVILZFH-UHFFFAOYSA-N 0 1 609.726 5.037 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)cc(C)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000059883815 554461194 /nfs/dbraw/zinc/46/11/94/554461194.db2.gz KAQGEESNXUPRJQ-UHFFFAOYSA-N 0 1 623.753 5.264 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059885142 554463943 /nfs/dbraw/zinc/46/39/43/554463943.db2.gz OZEUQGPSGWPXIF-UHFFFAOYSA-N 0 1 600.118 5.292 40 0 KKABMN CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000059885112 554463991 /nfs/dbraw/zinc/46/39/91/554463991.db2.gz AYOIUZRTTVEBIK-UHFFFAOYSA-N 0 1 607.754 5.509 40 0 KKABMN Cc1ccc2c(c1C)NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059932649 554481817 /nfs/dbraw/zinc/48/18/17/554481817.db2.gz YOTKJXYNGWBHAW-RYJMLKPZSA-N 0 1 527.624 5.471 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 ZINC000060042973 554497154 /nfs/dbraw/zinc/49/71/54/554497154.db2.gz XSEPSWHPYMOOOA-UHFFFAOYSA-N 0 1 627.748 5.542 40 0 KKABMN CSc1ccc([C@@H]2c3c(O)n(-c4ccc(C(F)(F)F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000101129769 554648828 /nfs/dbraw/zinc/64/88/28/554648828.db2.gz HECZOTKELIKMLZ-BDTNDASRSA-N 0 1 518.944 6.132 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000101130031 554649184 /nfs/dbraw/zinc/64/91/84/554649184.db2.gz UUZJMAIIODEPQS-PKTNWEFCSA-N 0 1 538.531 5.105 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101220379 554686392 /nfs/dbraw/zinc/68/63/92/554686392.db2.gz CMVWLEGROGMBLI-QKDODKLFSA-N 0 1 504.558 5.454 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191262 554894330 /nfs/dbraw/zinc/89/43/30/554894330.db2.gz YBGXFHSCFMYWJF-HREFQMLDSA-N 0 1 587.119 7.395 40 0 KKABMN CC(C)Cc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191336 554894661 /nfs/dbraw/zinc/89/46/61/554894661.db2.gz RCTOPHZWRMEQHQ-RAESKKBESA-N 0 1 558.703 6.803 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](OC(=O)c1ccccc1)c1ccc(Br)cc1 ZINC000102409587 554923031 /nfs/dbraw/zinc/92/30/31/554923031.db2.gz IDYAKPSZJHEKMQ-RPRVZJJKSA-N 0 1 647.631 10.453 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102552579 554962762 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Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2ccccc2)C(=C(O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000102885723 555115812 /nfs/dbraw/zinc/11/58/12/555115812.db2.gz SABPLPPUZHYNMI-FKGBSIOTSA-N 0 1 559.065 6.895 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 ZINC000102887844 555120133 /nfs/dbraw/zinc/12/01/33/555120133.db2.gz BFOJAMMFFULLIJ-HEFUCBFLSA-N 0 1 574.658 6.031 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102889166 555123159 /nfs/dbraw/zinc/12/31/59/555123159.db2.gz YTUCUWNWMOXVHH-HXBWQCRLSA-N 0 1 572.730 7.255 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102889863 555124467 /nfs/dbraw/zinc/12/44/67/555124467.db2.gz APXNXQBKHBFFJU-HREFQMLDSA-N 0 1 552.674 6.885 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102890787 555126192 /nfs/dbraw/zinc/12/61/92/555126192.db2.gz PCDDREDJSVDBSH-HREFQMLDSA-N 0 1 552.674 6.804 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000102891904 555128178 /nfs/dbraw/zinc/12/81/78/555128178.db2.gz TXPDZRGFCPSHFU-YGGCMVMVSA-N 0 1 562.647 5.621 40 0 KKABMN Cc1ccc(C(=O)[C@@H]2C(=C(O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102892863 555129309 /nfs/dbraw/zinc/12/93/09/555129309.db2.gz JKDVOPPSKQIMEM-HREFQMLDSA-N 0 1 552.674 6.858 40 0 KKABMN COc1cccc(C(=O)[C@@H]2C(=C(O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000102893294 555130599 /nfs/dbraw/zinc/13/05/99/555130599.db2.gz JAAFBTBVLKLPCL-XCKVCADESA-N 0 1 554.646 6.250 40 0 KKABMN COc1ccc(OC)c(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102893609 555131097 /nfs/dbraw/zinc/13/10/97/555131097.db2.gz MUNOBNJSMWTBIM-VLWKUZPGSA-N 0 1 564.682 5.991 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103332868 555359952 /nfs/dbraw/zinc/35/99/52/555359952.db2.gz UNARJIQHQMBRBX-HFZZWTFOSA-N 0 1 546.711 6.926 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103513751 555422671 /nfs/dbraw/zinc/42/26/71/555422671.db2.gz QCJAKAPRBRZDBT-JUQCDRLLSA-N 0 1 526.592 5.551 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000103519576 555425345 /nfs/dbraw/zinc/42/53/45/555425345.db2.gz DRZDKYKOOMXBJK-GSFCIGPDSA-N 0 1 570.645 5.950 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(C(=O)c3ccco3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000103520575 555425689 /nfs/dbraw/zinc/42/56/89/555425689.db2.gz SGSXNADEYJDAMK-MKYOLNSUSA-N 0 1 530.580 5.534 40 0 KKABMN COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000103520992 555426125 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COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103544050 555439779 /nfs/dbraw/zinc/43/97/79/555439779.db2.gz XKCBLYFUOBLWCL-WLDYPGBFSA-N 0 1 556.618 5.560 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103552747 555444896 /nfs/dbraw/zinc/44/48/96/555444896.db2.gz KNZGIGYEWUSNDD-RMCTXKKHSA-N 0 1 584.672 6.258 40 0 KKABMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103553981 555445155 /nfs/dbraw/zinc/44/51/55/555445155.db2.gz YJQIXJWNMSZHIL-GOLATDCPSA-N 0 1 584.628 5.477 40 0 KKABMN Cc1nc(-c2cccs2)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2cccc(C(F)(F)F)c2)n1 ZINC000008623426 560107511 /nfs/dbraw/zinc/10/75/11/560107511.db2.gz NRNNBYYALZQSIK-DBVUQKKJSA-N 0 1 502.562 5.959 40 0 biogenic,in-vitro KKABMN Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2cccc(C(F)(F)F)c2)n1 ZINC000008623426 560107513 /nfs/dbraw/zinc/10/75/13/560107513.db2.gz NRNNBYYALZQSIK-DBVUQKKJSA-N 0 1 502.562 5.959 40 0 biogenic,in-vitro KKABMN C[C@H](CCOc1cccc(CC(=O)[O-])c1)[N@H+](Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1 ZINC000049695241 562670312 /nfs/dbraw/zinc/67/03/12/562670312.db2.gz ZLJZDYOBXVOTSA-XMMPIXPASA-N 0 1 596.089 8.478 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000103841481 571362216 /nfs/dbraw/zinc/36/22/16/571362216.db2.gz YQGBXAHGDXNHPR-SEXPAEGTSA-N 0 1 567.867 5.579 40 0 KKABMN O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103989323 571370849 /nfs/dbraw/zinc/37/08/49/571370849.db2.gz CDZOTDFZTYOTMC-JGWSBFIMSA-N 0 1 620.680 7.132 40 0 KKABMN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1OC ZINC000104087398 571373403 /nfs/dbraw/zinc/37/34/03/571373403.db2.gz YUDJOXKWGWQRIQ-ZALLFBGUSA-N 0 1 571.633 5.316 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc2c(Cl)cccc12 ZINC000104120790 571374324 /nfs/dbraw/zinc/37/43/24/571374324.db2.gz ZVUBEKQRCHAEJV-UHFFFAOYSA-N 0 1 514.626 5.851 40 0 KKABMN Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H](NCCOc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 ZINC000104497397 571381220 /nfs/dbraw/zinc/38/12/20/571381220.db2.gz LHEUAZAVUDLWGE-ZWXJPIIXSA-N 0 1 542.745 6.722 40 0 KKABMN COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5cc(OC)cc(OC)c5)cc4[nH]3)cc2)c1 ZINC000104619821 571381859 /nfs/dbraw/zinc/38/18/59/571381859.db2.gz FRDLWKHUNKEXEA-UHFFFAOYSA-N 0 1 552.587 5.769 40 0 KKABMN COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc(Br)cc(Cl)c4O)c(=O)n31)c1ccccc1CC2 ZINC000104655055 571383531 /nfs/dbraw/zinc/38/35/31/571383531.db2.gz FRMAHLQSBAJDLN-YXDQGSNCSA-N 0 1 579.903 5.449 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1C ZINC000222682767 571383833 /nfs/dbraw/zinc/38/38/33/571383833.db2.gz FYWGSNUNTMNPAV-KRWDZBQOSA-N 0 1 501.004 5.020 40 0 KKABMN CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccncc2)cc1 ZINC000104659691 571384862 /nfs/dbraw/zinc/38/48/62/571384862.db2.gz KTSYSVLAHUHOSZ-UTONBFNKSA-N 0 1 527.668 8.243 40 0 KKABMN CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccncc2)cc1 ZINC000104659683 571384893 /nfs/dbraw/zinc/38/48/93/571384893.db2.gz KTSYSVLAHUHOSZ-NYFMKLKXSA-N 0 1 527.668 8.243 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104660014 571384900 /nfs/dbraw/zinc/38/49/00/571384900.db2.gz LSGDVBDKXYCCTE-JGTYQCAFSA-N 0 1 594.328 5.549 40 0 KKABMN O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000105311178 571396596 /nfs/dbraw/zinc/39/65/96/571396596.db2.gz RYIINTUIQJPLTD-DUXPYHPUSA-N 0 1 591.108 7.010 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 ZINC000105447671 571404988 /nfs/dbraw/zinc/40/49/88/571404988.db2.gz KDPJICIECBDKAN-UHFFFAOYSA-N 0 1 549.674 5.466 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)c1 ZINC000106081938 571411161 /nfs/dbraw/zinc/41/11/61/571411161.db2.gz DEDXANSYIZFVDC-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl ZINC000222997206 571420322 /nfs/dbraw/zinc/42/03/22/571420322.db2.gz PNUMESBXIGXRCT-UHFFFAOYSA-N 0 1 531.084 5.845 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)c1 ZINC000109134269 571428550 /nfs/dbraw/zinc/42/85/50/571428550.db2.gz WPYDVEIOLIWFRS-UHFFFAOYSA-N 0 1 616.117 5.235 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 ZINC000109273853 571428838 /nfs/dbraw/zinc/42/88/38/571428838.db2.gz PVDMPSPTXNLARO-UHFFFAOYSA-N 0 1 535.647 5.157 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c1 ZINC000109612831 571429546 /nfs/dbraw/zinc/42/95/46/571429546.db2.gz BXURIYXDFNOGMR-UHFFFAOYSA-N 0 1 595.699 5.175 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)cc1 ZINC000109683747 571429789 /nfs/dbraw/zinc/42/97/89/571429789.db2.gz LAEHJZWYIWUGID-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2Cl)c1 ZINC000110098679 571430592 /nfs/dbraw/zinc/43/05/92/571430592.db2.gz JOKWRIXSCVWFFV-UHFFFAOYSA-N 0 1 560.119 5.997 40 0 KKABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2Cl)c1 ZINC000110098679 571430594 /nfs/dbraw/zinc/43/05/94/571430594.db2.gz JOKWRIXSCVWFFV-UHFFFAOYSA-N 0 1 560.119 5.997 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c1 ZINC000110061948 571430635 /nfs/dbraw/zinc/43/06/35/571430635.db2.gz OBRXJSGUPYESJZ-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c1C ZINC000110278974 571430981 /nfs/dbraw/zinc/43/09/81/571430981.db2.gz PVWANPPXYRPCTM-UHFFFAOYSA-N 0 1 541.456 7.456 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000110360923 571431060 /nfs/dbraw/zinc/43/10/60/571431060.db2.gz KLOMABUOJYENEY-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)cc2)CC1 ZINC000140141648 571455482 /nfs/dbraw/zinc/45/54/82/571455482.db2.gz OLHCZALAJUBSDX-UHFFFAOYSA-N 0 1 531.600 5.990 40 0 KKABMN CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2O1 ZINC000223293795 571456280 /nfs/dbraw/zinc/45/62/80/571456280.db2.gz OBEWFJDLJSSHCC-HSZRJFAPSA-N 0 1 513.059 6.262 40 0 KKABMN O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1nn[nH]n1)c1ccccc1 ZINC000150401156 571478189 /nfs/dbraw/zinc/47/81/89/571478189.db2.gz PPIWLJYBMXPJOB-WDKGQIBQSA-N 0 1 740.725 5.632 40 0 KKABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@H](C)C3)c(Cl)c2)c(C)n1CCCN1CCOCC1 ZINC000224125488 571481180 /nfs/dbraw/zinc/48/11/80/571481180.db2.gz WUNHBZBHICCTCD-GNJBSGFSSA-N 0 1 621.295 6.535 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)c(Cl)c3)ccc2Cl)c1 ZINC000224141078 571484952 /nfs/dbraw/zinc/48/49/52/571484952.db2.gz SVHMAMYGJSHEJV-UHFFFAOYSA-N 0 1 507.439 5.528 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000150427506 571491611 /nfs/dbraw/zinc/49/16/11/571491611.db2.gz RBXBJRKZKJKVCV-UHFFFAOYSA-N 0 1 672.534 7.483 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)cc1 ZINC000150434228 571494733 /nfs/dbraw/zinc/49/47/33/571494733.db2.gz PYTGNPAOBVHRIW-UHFFFAOYSA-N 0 1 624.062 6.521 40 0 KKABMN COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000150468202 571508264 /nfs/dbraw/zinc/50/82/64/571508264.db2.gz DVOMNZDMFAVRQS-XVNBXDOJSA-N 0 1 623.095 7.148 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc(I)cc(I)c1Br ZINC000150468279 571508484 /nfs/dbraw/zinc/50/84/84/571508484.db2.gz GCGTVZFMYBTYGL-UHFFFAOYSA-N 0 1 799.020 7.061 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc(I)cc(I)c1Br ZINC000150468962 571508683 /nfs/dbraw/zinc/50/86/83/571508683.db2.gz JOAYOLCZPNGFRO-UHFFFAOYSA-N 0 1 739.927 7.187 40 0 KKABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c(C)n1CCCN1CCOCC1 ZINC000224263914 571509463 /nfs/dbraw/zinc/50/94/63/571509463.db2.gz BMYRMQXRUKIWLP-VSGBNLITSA-N 0 1 503.716 5.016 40 0 KKABMN Cc1cc(I)ccc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C ZINC000150631694 571524135 /nfs/dbraw/zinc/52/41/35/571524135.db2.gz PCJXDZOWCUPUSB-QGZVFWFLSA-N 0 1 748.137 5.589 40 0 KKABMN Cc1cc(I)ccc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C ZINC000150631696 571524191 /nfs/dbraw/zinc/52/41/91/571524191.db2.gz PCJXDZOWCUPUSB-KRWDZBQOSA-N 0 1 748.137 5.589 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2Cl)c(C)c1 ZINC000223690486 571527660 /nfs/dbraw/zinc/52/76/60/571527660.db2.gz RYIHUSXMYSAVLO-UHFFFAOYSA-N 0 1 515.075 5.864 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000161982234 571531866 /nfs/dbraw/zinc/53/18/66/571531866.db2.gz IQYZUXCNOUSEMH-XOBACGFXSA-N 0 1 628.773 6.203 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1NC(=O)C(C)C ZINC000224485801 571557406 /nfs/dbraw/zinc/55/74/06/571557406.db2.gz KBFGYTDRNUDHGT-UHFFFAOYSA-N 0 1 521.129 6.750 40 0 KKABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1CCCN1CCOCC1 ZINC000224491741 571559099 /nfs/dbraw/zinc/55/90/99/571559099.db2.gz GIRSMXNJILOPHR-UIOOFZCWSA-N 0 1 554.558 5.162 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197828597 571565390 /nfs/dbraw/zinc/56/53/90/571565390.db2.gz FTQWGOOSBAYPSC-UHFFFAOYSA-N 0 1 657.770 6.152 40 0 KKABMN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000197981646 571566397 /nfs/dbraw/zinc/56/63/97/571566397.db2.gz FZMLMCJWKIMEED-UHFFFAOYSA-N 0 1 628.732 5.539 40 0 KKABMN O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000198283297 571566792 /nfs/dbraw/zinc/56/67/92/571566792.db2.gz MJAIFXUUQRWIOS-UHFFFAOYSA-N 0 1 625.050 5.389 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000198316034 571567493 /nfs/dbraw/zinc/56/74/93/571567493.db2.gz SSYBCWXPNYUKIN-UHFFFAOYSA-N 0 1 660.568 5.101 40 0 KKABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000198320296 571567925 /nfs/dbraw/zinc/56/79/25/571567925.db2.gz NBCGQONJLWPHFM-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000215964071 571589705 /nfs/dbraw/zinc/58/97/05/571589705.db2.gz XQUWKJXDBVIZGW-UHFFFAOYSA-N 0 1 648.166 5.887 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000215971197 571590043 /nfs/dbraw/zinc/59/00/43/571590043.db2.gz 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/nfs/dbraw/zinc/03/42/84/1071034284.db2.gz AFDVZMZKJLVYAL-WJOKGBTCSA-N 0 1 559.147 5.543 40 0 KKABMN Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C(=O)Nc2ccccc2OC[C@H]2CCCO2)ccc1N1CCN(C)CC1 ZINC000585293810 1071046921 /nfs/dbraw/zinc/04/69/21/1071046921.db2.gz AOUALJJAYIMDCW-JOCHJYFZSA-N 0 1 597.638 5.223 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)cc1C ZINC000408926462 1071073850 /nfs/dbraw/zinc/07/38/50/1071073850.db2.gz YCEDSFGXQOSVHJ-UHFFFAOYSA-N 0 1 554.716 5.679 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)cc2)c1 ZINC000408927058 1071070848 /nfs/dbraw/zinc/07/08/48/1071070848.db2.gz SJGDTWIFIJOEIS-WJOKGBTCSA-N 0 1 603.722 5.531 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)cc2)cc1 ZINC000408923144 1071088176 /nfs/dbraw/zinc/08/81/76/1071088176.db2.gz ADGYXUTXSBFLPB-UHFFFAOYSA-N 0 1 570.715 5.066 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408922246 1071090626 /nfs/dbraw/zinc/09/06/26/1071090626.db2.gz YOZVGAQQDZMBNV-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)c(OC)c1 ZINC000408705168 1071434810 /nfs/dbraw/zinc/43/48/10/1071434810.db2.gz ZIDFZEYKYAVMIT-HKBQPEDESA-N 0 1 638.167 6.185 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)c1 ZINC000408705000 1071435527 /nfs/dbraw/zinc/43/55/27/1071435527.db2.gz WVOAIVQTHSTKIH-WJOKGBTCSA-N 0 1 638.167 6.185 40 0 KKABMN C=C1N=C(SCc2ccc(Cl)c(Cl)c2)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408987178 1071483182 /nfs/dbraw/zinc/48/31/82/1071483182.db2.gz DYCGRTCEIVYTBN-NRFANRHFSA-N 0 1 525.454 5.790 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)cc2C)=N[C@H]1c1cccc(Br)c1 ZINC000408986444 1071490214 /nfs/dbraw/zinc/49/02/14/1071490214.db2.gz CITPZRQJYQKATD-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccc(C)cc2C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408986444 1071490219 /nfs/dbraw/zinc/49/02/19/1071490219.db2.gz CITPZRQJYQKATD-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN Cc1cc(I)cc(C)c1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737221 1071553225 /nfs/dbraw/zinc/55/32/25/1071553225.db2.gz MLJUBZNPAQEPJL-OAQYLSRUSA-N 0 1 796.181 6.299 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408994975 1071554814 /nfs/dbraw/zinc/55/48/14/1071554814.db2.gz KBPDMDMOAKYYJK-KLKBWYFJSA-N 0 1 682.434 6.290 40 0 KKABMN Cc1ccc(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)cc1 ZINC000408736325 1071556703 /nfs/dbraw/zinc/55/67/03/1071556703.db2.gz APHSVSXFQJCTON-NRFANRHFSA-N 0 1 656.258 5.386 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 ZINC000408737738 1071612554 /nfs/dbraw/zinc/61/25/54/1071612554.db2.gz OHIDYUXBQOHMQZ-NRFANRHFSA-N 0 1 725.346 6.201 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(O)c(I)c3)sc2=N1 ZINC000409035355 1071752442 /nfs/dbraw/zinc/75/24/42/1071752442.db2.gz SJDWRMTXDIRCIU-WYWXSHKMSA-N 0 1 809.258 5.264 40 0 KKABMN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n32)c1 ZINC000408767747 1071808056 /nfs/dbraw/zinc/80/80/56/1071808056.db2.gz GULGYSKEKSONIM-MFUBYVTQSA-N 0 1 655.368 5.113 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Cl)c3O)sc2=N1 ZINC000409042342 1071871421 /nfs/dbraw/zinc/87/14/21/1071871421.db2.gz KHDNKHOGOBFAHQ-IOKRJLGCSA-N 0 1 626.356 5.362 40 0 KKABMN C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1Nc1ccccc1 ZINC000408796200 1071879965 /nfs/dbraw/zinc/87/99/65/1071879965.db2.gz DUOVWKMOLZCBFJ-GJPYNQHASA-N 0 1 645.324 6.655 40 0 KKABMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409106635 1072342943 /nfs/dbraw/zinc/34/29/43/1072342943.db2.gz OJDJRQLZWQCYAO-WPUHHHFCSA-N 0 1 732.438 5.338 40 0 KKABMN Cc1c(F)cccc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C ZINC000409334609 1072344468 /nfs/dbraw/zinc/34/44/68/1072344468.db2.gz HSFHIURRUFROOW-KRWDZBQOSA-N 0 1 640.231 5.123 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1 ZINC000409334575 1072344619 /nfs/dbraw/zinc/34/46/19/1072344619.db2.gz HKDHHTNCIFMVAP-NRFANRHFSA-N 0 1 764.148 5.628 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000409373706 1072641056 /nfs/dbraw/zinc/64/10/56/1072641056.db2.gz ZMGNSJLRRLHPSI-RUZDIDTESA-N 0 1 527.404 5.909 40 0 KKABMN COc1cc(Cl)c(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OC ZINC000409372434 1072645583 /nfs/dbraw/zinc/64/55/83/1072645583.db2.gz LSMSKKOVYYONLP-UHFFFAOYSA-N 0 1 531.012 6.346 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc2OCc2ccccc2)cc1 ZINC000409370922 1072651219 /nfs/dbraw/zinc/65/12/19/1072651219.db2.gz DSGJXQWKSDPQHL-UHFFFAOYSA-N 0 1 542.639 7.254 40 0 KKABMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)c1 ZINC000409370849 1072652362 /nfs/dbraw/zinc/65/23/62/1072652362.db2.gz DVUXDYGYPAENAV-UHFFFAOYSA-N 0 1 549.678 5.412 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(Cc3ccc(F)cc3)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409369220 1072659683 /nfs/dbraw/zinc/65/96/83/1072659683.db2.gz IEAQIPHMXKALME-UHFFFAOYSA-N 0 1 583.667 7.817 40 0 KKABMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000409368897 1072661454 /nfs/dbraw/zinc/66/14/54/1072661454.db2.gz RSVNFUABELICIX-UHFFFAOYSA-N 0 1 524.071 6.049 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)c(OC)c1 ZINC000409175382 1072717388 /nfs/dbraw/zinc/71/73/88/1072717388.db2.gz YIJCHCUSBFMXKB-UHFFFAOYSA-N 0 1 541.478 5.683 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1C ZINC000409412094 1072789813 /nfs/dbraw/zinc/78/98/13/1072789813.db2.gz RAJDOPQVPJMAGX-OAQYLSRUSA-N 0 1 562.091 6.501 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4)c3)cc2)cc1 ZINC000409411902 1072792700 /nfs/dbraw/zinc/79/27/00/1072792700.db2.gz NEJQHGGMUDOTDL-UHFFFAOYSA-N 0 1 586.091 5.511 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)cc1 ZINC000409411884 1072792796 /nfs/dbraw/zinc/79/27/96/1072792796.db2.gz MWDRNXBWCBKMQU-UHFFFAOYSA-N 0 1 503.329 6.374 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)c1 ZINC000409411657 1072793331 /nfs/dbraw/zinc/79/33/31/1072793331.db2.gz YQJSQHKROITNMY-UHFFFAOYSA-N 0 1 562.091 5.982 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)sc2c1CCCC2 ZINC000409411433 1072795980 /nfs/dbraw/zinc/79/59/80/1072795980.db2.gz WPRBBEZNHIEKQQ-UHFFFAOYSA-N 0 1 547.098 6.127 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1C ZINC000409411168 1072798811 /nfs/dbraw/zinc/79/88/11/1072798811.db2.gz DZMMWYBJMGGNAX-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000409411161 1072798933 /nfs/dbraw/zinc/79/89/33/1072798933.db2.gz DTOCLYIZCYRCOO-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)sc2c1CCCC2 ZINC000409410761 1072800076 /nfs/dbraw/zinc/80/00/76/1072800076.db2.gz PLLGZFLWJYAEMW-UHFFFAOYSA-N 0 1 519.044 5.510 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1 ZINC000409410876 1072801300 /nfs/dbraw/zinc/80/13/00/1072801300.db2.gz RSGMAUDYLZFNQP-NRFANRHFSA-N 0 1 562.091 6.501 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)cc1 ZINC000409410694 1072802906 /nfs/dbraw/zinc/80/29/06/1072802906.db2.gz OMOFAJJMGPEMDK-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)c1 ZINC000409410261 1072806488 /nfs/dbraw/zinc/80/64/88/1072806488.db2.gz LUFGXVBQGUIWGX-UHFFFAOYSA-N 0 1 514.228 6.117 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c1 ZINC000409409452 1072809860 /nfs/dbraw/zinc/80/98/60/1072809860.db2.gz PBDMZACPZJSUTK-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409408874 1072813273 /nfs/dbraw/zinc/81/32/73/1072813273.db2.gz DUGOGPHOGUMYEQ-UHFFFAOYSA-N 0 1 620.934 5.956 40 0 KKABMN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)c2cccc(Cl)c2)cc1 ZINC000409178229 1072817915 /nfs/dbraw/zinc/81/79/15/1072817915.db2.gz FTCFYWHVHKSJFV-UHFFFAOYSA-N 0 1 646.143 5.001 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)cc(C)c4)c3)cc2)c(OC)c1 ZINC000409407769 1072819924 /nfs/dbraw/zinc/81/99/24/1072819924.db2.gz HLZJUCNEUCVYNL-UHFFFAOYSA-N 0 1 630.144 5.828 40 0 KKABMN Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC001542979606 1073173516 /nfs/dbraw/zinc/17/35/16/1073173516.db2.gz HMRMOIPZWJGLDG-FMTGGWRCSA-N 0 1 531.667 5.899 40 0 KKABMN COc1cc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138745 1073180768 /nfs/dbraw/zinc/18/07/68/1073180768.db2.gz GACWHOBGUUKCQW-HFZDXXHNSA-N 0 1 649.741 5.209 40 0 KKABMN O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1 ZINC001560410177 1073196194 /nfs/dbraw/zinc/19/61/94/1073196194.db2.gz CDGSKLAHKWLRDN-NDEPHWFRSA-N 0 1 558.815 5.702 40 0 KKABMN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@H](C3)N(C)CC4)c1OC ZINC000008435199 1073202670 /nfs/dbraw/zinc/20/26/70/1073202670.db2.gz IBHSRCBKJMEBQB-WDYNHAJCSA-N 0 1 682.814 6.760 40 0 biogenic,in-vitro KKABMN COC(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(C(=O)OC)cc5)cc4[nH]3)cc2)cc1 ZINC000000887955 551560587 /nfs/dbraw/zinc/56/05/87/551560587.db2.gz IJMUYUNUHDXMBU-UHFFFAOYSA-N 0 1 548.555 5.308 40 0 KKABMN CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374602 551654450 /nfs/dbraw/zinc/65/44/50/551654450.db2.gz GKOQZPWRTDYLDZ-MHZLTWQESA-N 0 1 500.647 5.052 40 0 KKABMN CCCN(CCC)Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000006166847 552557159 /nfs/dbraw/zinc/55/71/59/552557159.db2.gz FCFJNLPQIDZFCU-UHFFFAOYSA-N 0 1 608.440 8.752 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1C(F)(F)F ZINC000008738481 553131005 /nfs/dbraw/zinc/13/10/05/553131005.db2.gz ZQTYODIVDYYKHV-MEQDHTMTSA-N 0 1 532.624 8.844 40 0 KKABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 ZINC000008810563 553148431 /nfs/dbraw/zinc/14/84/31/553148431.db2.gz VTNHCMVAEDMXGF-UHFFFAOYSA-N 0 1 503.766 5.848 40 0 KKABMN O=C(c1cccs1)[C@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009010018 553199692 /nfs/dbraw/zinc/19/96/92/553199692.db2.gz MBAMLEPQTJUKSS-LIGWSQQPSA-N 0 1 502.595 5.604 40 0 KKABMN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000009010079 553199709 /nfs/dbraw/zinc/19/97/09/553199709.db2.gz XHVBRGNDWWRRBB-QKJFBPPTSA-N 0 1 532.684 6.536 40 0 KKABMN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000009063237 553205280 /nfs/dbraw/zinc/20/52/80/553205280.db2.gz FXFMTUCFDGRLBT-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1 ZINC000009063424 553205532 /nfs/dbraw/zinc/20/55/32/553205532.db2.gz FRZJOCSPHWGERY-UHFFFAOYSA-N 0 1 528.074 5.390 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1Cl ZINC000009068349 553206632 /nfs/dbraw/zinc/20/66/32/553206632.db2.gz AJCRHBDURXXWFB-KJPIFYLWSA-N 0 1 533.517 9.132 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)c(C)c1 ZINC000010112062 553328618 /nfs/dbraw/zinc/32/86/18/553328618.db2.gz WKLKHPUMENKWMU-UHFFFAOYSA-N 0 1 507.052 5.560 40 0 KKABMN CCc1ccc2[nH]c(=O)c(CN([C@@H](CC)c3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 ZINC000013063742 553443704 /nfs/dbraw/zinc/44/37/04/553443704.db2.gz BEOHCXDVFKYVLE-MHZLTWQESA-N 0 1 502.638 5.550 40 0 KKABMN CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063886 553443772 /nfs/dbraw/zinc/44/37/72/553443772.db2.gz NBLRDPHOEDEEAA-HHHXNRCGSA-N 0 1 500.647 5.166 40 0 KKABMN CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499426 553465733 /nfs/dbraw/zinc/46/57/33/553465733.db2.gz YAZVBPWLNYFACA-SANMLTNESA-N 0 1 530.673 5.061 40 0 KKABMN CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 ZINC000013632811 553478770 /nfs/dbraw/zinc/47/87/70/553478770.db2.gz RJQWRVSCUDFVOO-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN CCCOc1ccc(-n2c(O)c3c(c2O)[C@H](c2cc4ccccc4nc2Cl)N(c2ccccc2)O3)cc1 ZINC000013748513 553487606 /nfs/dbraw/zinc/48/76/06/553487606.db2.gz HZSICYNQWBCOCM-GSDHBNRESA-N 0 1 513.981 5.728 40 0 KKABMN Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 ZINC000014154087 553504000 /nfs/dbraw/zinc/50/40/00/553504000.db2.gz QMKMJFCIIOLTAX-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 ZINC000014155861 553505550 /nfs/dbraw/zinc/50/55/50/553505550.db2.gz JDVHZEDESYAWMN-UHFFFAOYSA-N 0 1 507.395 5.450 40 0 KKABMN CN1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 ZINC000014277247 553510139 /nfs/dbraw/zinc/51/01/39/553510139.db2.gz UHZKWJORKNUOQP-VQHVLOKHSA-N 0 1 515.466 5.532 40 0 KKABMN O=C([O-])[C@@H](c1ccccc1)[N@@H+](Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000073633177 553653818 /nfs/dbraw/zinc/65/38/18/553653818.db2.gz GIBGVQDEBGNPBN-MUUNZHRXSA-N 0 1 505.536 7.113 40 0 KKABMN CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 ZINC000077312630 553663924 /nfs/dbraw/zinc/66/39/24/553663924.db2.gz LSQHIGTXXXXQHQ-LQJZCPKCSA-N 0 1 623.790 6.209 40 0 in-vitro KKABMN O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 ZINC000020766973 553697557 /nfs/dbraw/zinc/69/75/57/553697557.db2.gz AKHJCHAMMZXKTL-UHFFFAOYSA-N 0 1 518.635 6.371 40 0 KKABMN CS(=O)(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Oc1ccccc1 ZINC000095101115 553700312 /nfs/dbraw/zinc/70/03/12/553700312.db2.gz HECSHAQSVSJDMO-HCXPYDJZSA-N 0 1 536.609 5.247 40 0 KKABMN COc1ccc2[nH]cc(CCN3C(=O)c4n[nH]c(-c5ccccc5)c4[C@@H]3c3ccc(OC)c(OC)c3)c2c1 ZINC000095101291 553700363 /nfs/dbraw/zinc/70/03/63/553700363.db2.gz FMORTTSGFOLUMF-LJAQVGFWSA-N 0 1 508.578 5.372 40 0 KKABMN O=C(NCCCN1CCN(CCCNC(=O)Nc2cc(Cl)ccc2Cl)CC1)Nc1cc(Cl)ccc1Cl ZINC000022584812 553747556 /nfs/dbraw/zinc/74/75/56/553747556.db2.gz FVAVFZKHLXCGKM-UHFFFAOYSA-N 0 1 576.356 5.641 40 0 KKABMN CCCCCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587301 553747900 /nfs/dbraw/zinc/74/79/00/553747900.db2.gz NKHHCAZKDSNWSB-UHFFFAOYSA-N 0 1 521.693 6.913 40 0 KKABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000096298528 553748454 /nfs/dbraw/zinc/74/84/54/553748454.db2.gz LMNHSJQJTVBJIC-MKKAROFMSA-N 0 1 513.597 5.163 40 0 KKABMN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866508 553763811 /nfs/dbraw/zinc/76/38/11/553763811.db2.gz BKYCKZIKDZGWLE-MGBGTMOVSA-N 0 1 573.745 5.689 40 0 KKABMN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866598 553764172 /nfs/dbraw/zinc/76/41/72/553764172.db2.gz UWOFYLZERAXXQQ-PGUFJCEWSA-N 0 1 595.751 5.622 40 0 KKABMN Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022871841 553765859 /nfs/dbraw/zinc/76/58/59/553765859.db2.gz AKKYQLPUOITYDP-JGCGQSQUSA-N 0 1 559.718 5.435 40 0 KKABMN Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12 ZINC000022872870 553766124 /nfs/dbraw/zinc/76/61/24/553766124.db2.gz SZQGHMVFCBBDDF-SSEXGKCCSA-N 0 1 547.707 5.075 40 0 KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000030849781 553857620 /nfs/dbraw/zinc/85/76/20/553857620.db2.gz WJMDTFWHBATFLI-XMMPIXPASA-N 0 1 501.048 5.975 40 0 KKABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC ZINC000030872936 553860529 /nfs/dbraw/zinc/86/05/29/553860529.db2.gz USRWEBGYWXXXPF-QGZVFWFLSA-N 0 1 503.020 5.266 40 0 KKABMN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@]3(c3ccccc3)C2=O)cc1 ZINC000033933836 553977616 /nfs/dbraw/zinc/97/76/16/553977616.db2.gz CSPMPBHDTIPGRZ-LBRLCBGXSA-N 0 1 520.585 5.467 40 0 KKABMN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@]3(c3ccccc3)C2=O)cc1 ZINC000033933836 553977621 /nfs/dbraw/zinc/97/76/21/553977621.db2.gz CSPMPBHDTIPGRZ-LBRLCBGXSA-N 0 1 520.585 5.467 40 0 KKABMN O=[P@@](/C=C(/Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000097983722 554011339 /nfs/dbraw/zinc/01/13/39/554011339.db2.gz YIMZNKQNICNZMK-HVSYGWDASA-N 0 1 533.461 7.464 40 0 KKABMN Cc1ccc2nc(SCC(=O)N3N=C4C(=Cc5cccs5)CCC[C@H]4[C@H]3c3cccs3)[nH]c2c1 ZINC000035168330 554040504 /nfs/dbraw/zinc/04/05/04/554040504.db2.gz OGJUTUCANNPELU-GHHFQOCVSA-N 0 1 504.706 6.910 40 0 KKABMN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(Br)cc2s1)C(F)(F)F ZINC000098005155 554057189 /nfs/dbraw/zinc/05/71/89/554057189.db2.gz IMUKLKXDSKTNKB-QGZVFWFLSA-N 0 1 557.175 5.639 40 0 KKABMN Cc1ccc([C@H]2c3c(O)n(-c4cccc(C(F)(F)F)c4)c(O)c3ON2c2cccc(Br)c2)cc1 ZINC000098008272 554067243 /nfs/dbraw/zinc/06/72/43/554067243.db2.gz UBUGFDQTDHKARO-FKBYEOEOSA-N 0 1 531.328 5.827 40 0 KKABMN CCOC(=O)[C@]1(C=C(O)c2ccc(Cl)cc2)C(=O)Oc2ccc(Br)cc2[C@H]1[C@@H](CC)C(=O)c1ccccc1 ZINC000100130053 554225724 /nfs/dbraw/zinc/22/57/24/554225724.db2.gz HFWUKLXEBJDHNV-BCAKYAHRSA-N 0 1 597.889 6.837 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(Cl)c4C)cc3)CC2)cc1 ZINC000039758423 554280285 /nfs/dbraw/zinc/28/02/85/554280285.db2.gz IJUUYKMEFITEAJ-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039767116 554280689 /nfs/dbraw/zinc/28/06/89/554280689.db2.gz RXLXYCNPMGDEAT-UHFFFAOYSA-N 0 1 502.011 5.131 40 0 KKABMN CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100308716 554297593 /nfs/dbraw/zinc/29/75/93/554297593.db2.gz BJWNOKFFESQYNH-UHFFFAOYSA-N 0 1 554.466 6.152 40 0 KKABMN O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310287 554300267 /nfs/dbraw/zinc/30/02/67/554300267.db2.gz QUQVBQRGFYRJRV-UHFFFAOYSA-N 0 1 518.161 5.743 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Br)cc1 ZINC000100310248 554300221 /nfs/dbraw/zinc/30/02/21/554300221.db2.gz VEMHMTRYHGRTSL-UHFFFAOYSA-N 0 1 547.228 5.852 40 0 KKABMN O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310880 554300594 /nfs/dbraw/zinc/30/05/94/554300594.db2.gz UTJQTEKAIYCXTR-UHFFFAOYSA-N 0 1 532.803 5.508 40 0 KKABMN Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100311394 554301011 /nfs/dbraw/zinc/30/10/11/554301011.db2.gz CKECUURASHQOIQ-UHFFFAOYSA-N 0 1 546.830 5.817 40 0 KKABMN O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5cccc(Cl)c5)C4)[n-]n31)CCN(Cc1cccc(Cl)c1)C2 ZINC000100493069 554403572 /nfs/dbraw/zinc/40/35/72/554403572.db2.gz QXGJLOJKOPFYOE-NRFANRHFSA-N 0 1 522.480 5.680 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 ZINC000059881771 554457173 /nfs/dbraw/zinc/45/71/73/554457173.db2.gz RHCDATROZMNGPH-UHFFFAOYSA-N 0 1 553.105 7.002 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059885552 554464866 /nfs/dbraw/zinc/46/48/66/554464866.db2.gz YTMSRRBOPBWERC-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000060028595 554493747 /nfs/dbraw/zinc/49/37/47/554493747.db2.gz HHXUZWPCHBLNJW-UHFFFAOYSA-N 0 1 591.498 5.023 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)cc1C ZINC000060028820 554495982 /nfs/dbraw/zinc/49/59/82/554495982.db2.gz XFXSRFZGJGVYPB-UHFFFAOYSA-N 0 1 590.145 7.560 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(Cl)c3)cc2)c(OC)c1 ZINC000060042847 554497037 /nfs/dbraw/zinc/49/70/37/554497037.db2.gz UKQQFNGUPKEYNY-UHFFFAOYSA-N 0 1 616.117 5.520 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc54)cc3)cc2)c(OC)c1 ZINC000060060241 554498711 /nfs/dbraw/zinc/49/87/11/554498711.db2.gz YJOGFOUNCNUSMG-UHFFFAOYSA-N 0 1 543.645 5.320 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)c1 ZINC000060060377 554498948 /nfs/dbraw/zinc/49/89/48/554498948.db2.gz WZZPLTYPJYGSCN-UHFFFAOYSA-N 0 1 564.685 5.928 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101064344 554571185 /nfs/dbraw/zinc/57/11/85/554571185.db2.gz ZWUKXFVQPKWIQI-FFAHVWSXSA-N 0 1 595.518 6.757 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000101076324 554577747 /nfs/dbraw/zinc/57/77/47/554577747.db2.gz YRTFIEWOVFCHFC-PVHODMMVSA-N 0 1 569.411 5.719 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101097932 554584869 /nfs/dbraw/zinc/58/48/69/554584869.db2.gz YCFGIEJBOWXYAF-ULNSLHSMSA-N 0 1 514.622 5.878 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101111012 554641619 /nfs/dbraw/zinc/64/16/19/554641619.db2.gz QUTMYCXWAXWEMC-ZNZIZOMTSA-N 0 1 541.431 6.232 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101177415 554665273 /nfs/dbraw/zinc/66/52/73/554665273.db2.gz DMHNEUYLYCQTPN-AYQJTBPPSA-N 0 1 534.612 6.024 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101237437 554691937 /nfs/dbraw/zinc/69/19/37/554691937.db2.gz ACMGXGJEOXNCQB-PVHODMMVSA-N 0 1 521.013 5.969 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102191173 554894241 /nfs/dbraw/zinc/89/42/41/554894241.db2.gz QYLVZMIETVLXEO-XGHZCBFSSA-N 0 1 566.701 7.131 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191186 554894325 /nfs/dbraw/zinc/89/43/25/554894325.db2.gz QYLVZMIETVLXEO-OHVVKICRSA-N 0 1 566.701 7.131 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191235 554894368 /nfs/dbraw/zinc/89/43/68/554894368.db2.gz PRZDKXSSSNBCCY-WQDCPGLISA-N 0 1 552.674 6.741 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102559585 554967183 /nfs/dbraw/zinc/96/71/83/554967183.db2.gz XLSAZBIXAVSVIE-HREFQMLDSA-N 0 1 587.119 7.457 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](Nc1ccccc1)c1ccccc1 ZINC000102675001 555003870 /nfs/dbraw/zinc/00/38/70/555003870.db2.gz FFUPVAVSKPBUPS-QZXDNEEESA-N 0 1 539.741 9.945 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102747619 555041424 /nfs/dbraw/zinc/04/14/24/555041424.db2.gz DMWNFBDNJMRPTL-DYIKCSJPSA-N 0 1 520.585 5.715 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102747619 555041427 /nfs/dbraw/zinc/04/14/27/555041427.db2.gz DMWNFBDNJMRPTL-DYIKCSJPSA-N 0 1 520.585 5.715 40 0 KKABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1Br ZINC000102765159 555054698 /nfs/dbraw/zinc/05/46/98/555054698.db2.gz APJKPZYGRPGHCC-BHIFYINESA-N 0 1 513.775 5.162 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769076 555056734 /nfs/dbraw/zinc/05/67/34/555056734.db2.gz HTVNOZMEKLYJJG-UAEGVTNASA-N 0 1 513.597 5.163 40 0 KKABMN O=C1Nc2ccccc2[C@]12C(=C(O)c1ccc(Br)cc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@@H]12 ZINC000102812245 555075259 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CCCCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102887342 555118975 /nfs/dbraw/zinc/11/89/75/555118975.db2.gz VOSGPGIOPHVDAV-HFZZWTFOSA-N 0 1 581.156 7.661 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102889860 555124358 /nfs/dbraw/zinc/12/43/58/555124358.db2.gz APXNXQBKHBFFJU-GCLYCDDRSA-N 0 1 552.674 6.885 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1 ZINC000102890511 555125958 /nfs/dbraw/zinc/12/59/58/555125958.db2.gz CGUYSYHDJNQRAM-PKTNWEFCSA-N 0 1 572.976 5.758 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102890782 555126217 /nfs/dbraw/zinc/12/62/17/555126217.db2.gz PCDDREDJSVDBSH-WQDCPGLISA-N 0 1 552.674 6.804 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102893332 555130808 /nfs/dbraw/zinc/13/08/08/555130808.db2.gz JBAPVEUVVINPCP-HXBWQCRLSA-N 0 1 572.730 7.337 40 0 KKABMN CCCCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102893425 555130834 /nfs/dbraw/zinc/13/08/34/555130834.db2.gz PWNHKPOEKRXUKM-ASFOCJHKSA-N 0 1 560.738 7.316 40 0 KKABMN CCCCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102893422 555130850 /nfs/dbraw/zinc/13/08/50/555130850.db2.gz PWNHKPOEKRXUKM-FXGRCBAUSA-N 0 1 560.738 7.316 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102895268 555134048 /nfs/dbraw/zinc/13/40/48/555134048.db2.gz VMXXIZXSKCFXJO-JUQCDRLLSA-N 0 1 579.121 7.210 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102896058 555135797 /nfs/dbraw/zinc/13/57/97/555135797.db2.gz IYAXPSHEPWJHMB-CTMYTVLESA-N 0 1 560.675 6.311 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332694 555359609 /nfs/dbraw/zinc/35/96/09/555359609.db2.gz HJLKJDMBLZZHSI-HXBWQCRLSA-N 0 1 617.543 7.258 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000103519583 555425383 /nfs/dbraw/zinc/42/53/83/555425383.db2.gz DRZDKYKOOMXBJK-FJLMOIIKSA-N 0 1 570.645 5.950 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc(Cl)cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000103521235 555426519 /nfs/dbraw/zinc/42/65/19/555426519.db2.gz BRXVSJPHZYSPQO-CLWMVSBGSA-N 0 1 545.038 6.586 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc(Cl)cc1)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103521223 555426541 /nfs/dbraw/zinc/42/65/41/555426541.db2.gz BRXVSJPHZYSPQO-CDACFMRSSA-N 0 1 545.038 6.586 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1Cl)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103521484 555426562 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/nfs/dbraw/zinc/37/44/60/571374460.db2.gz RUEGWTVMXNDYQY-ZDUSSCGKSA-N 0 1 513.472 5.132 40 0 KKABMN O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 ZINC000104406781 571380892 /nfs/dbraw/zinc/38/08/92/571380892.db2.gz HZBGYNWPELWMSU-UHFFFAOYSA-N 0 1 535.090 6.885 40 0 KKABMN COc1ccc(C(=O)N2c3ccccc3N=C3C[C@@H](c4ccc(C(C)(C)C)cc4)CC(=O)C3[C@H]2c2ccccc2Cl)cc1 ZINC000104609282 571381644 /nfs/dbraw/zinc/38/16/44/571381644.db2.gz FZLDYRQSOPJKQI-XKWLHOGNSA-N 0 1 591.151 9.510 40 0 KKABMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658128 571384565 /nfs/dbraw/zinc/38/45/65/571384565.db2.gz QHPIHWVROBZHOY-DJTCXORXSA-N 0 1 609.929 5.457 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000104659177 571384781 /nfs/dbraw/zinc/38/47/81/571384781.db2.gz GIIOOWNXFQTIPT-JGTYQCAFSA-N 0 1 549.877 5.440 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc2Cl)c1 ZINC000105347429 571403428 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552.018 5.739 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2Cl)c1C ZINC000408618512 572280143 /nfs/dbraw/zinc/28/01/43/572280143.db2.gz JVJHGQZRDYVGFA-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc2Cl)c(C)c1 ZINC000408630886 572286700 /nfs/dbraw/zinc/28/67/00/572286700.db2.gz XNXJSHHFXUHQAG-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)cc1 ZINC000408639461 572295802 /nfs/dbraw/zinc/29/58/02/572295802.db2.gz XFYGUDWEPUYXNZ-UHFFFAOYSA-N 0 1 546.678 5.354 40 0 KKABMN COc1c(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)nn1C ZINC000257212435 572307538 /nfs/dbraw/zinc/30/75/38/572307538.db2.gz CDKNBDSUKBGWEO-PMERELPUSA-N 0 1 539.120 5.409 40 0 KKABMN Cc1cc(OCCc2nc([C@@H]3CCC[N@@H+]3Cc3ccc(F)c(Cl)c3)ccc2C(=O)[O-])ccc1Cl ZINC000257253467 572311481 /nfs/dbraw/zinc/31/14/81/572311481.db2.gz JZBAHBPKIXISHU-VWLOTQADSA-N 0 1 503.401 6.493 40 0 KKABMN Cc1cc(OCCc2nc([C@@H]3CCC[N@H+]3Cc3ccc(F)c(Cl)c3)ccc2C(=O)[O-])ccc1Cl ZINC000257253467 572311482 /nfs/dbraw/zinc/31/14/82/572311482.db2.gz JZBAHBPKIXISHU-VWLOTQADSA-N 0 1 503.401 6.493 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cccc(Cl)c3)C2)ccc1Cl ZINC000257285533 572314508 /nfs/dbraw/zinc/31/45/08/572314508.db2.gz PHQAPZSQTYZCKR-SSEXGKCCSA-N 0 1 525.520 7.012 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C4CCCCC4)c3)C2)ccc1Cl ZINC000257287730 572314646 /nfs/dbraw/zinc/31/46/46/572314646.db2.gz PRGQSTHMLQXKMQ-GDLZYMKVSA-N 0 1 529.125 5.260 40 0 KKABMN Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccnn3C(C)C)C2)ccc1Cl ZINC000257291436 572315084 /nfs/dbraw/zinc/31/50/84/572315084.db2.gz QGYYATSPYMZMRA-PMERELPUSA-N 0 1 523.121 6.136 40 0 KKABMN COc1cc2c(cc1NC(=O)C[N@H+]1CCC[C@@H]1Cc1c3ccccc3sc1C(=O)[O-])oc1ccccc12 ZINC000257297796 572315658 /nfs/dbraw/zinc/31/56/58/572315658.db2.gz RIVIKMUWHFZXHD-QGZVFWFLSA-N 0 1 514.603 6.153 40 0 KKABMN 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ZINC000409331380 1072369519 /nfs/dbraw/zinc/36/95/19/1072369519.db2.gz CAEJUKJEYIGVJX-HSZRJFAPSA-N 0 1 502.036 5.256 40 0 KKABMN CCCOc1ccc2ccccc2c1C(c1c(=O)[nH][nH]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409373623 1072624876 /nfs/dbraw/zinc/62/48/76/1072624876.db2.gz XWXRFFYDDTYIPB-UHFFFAOYSA-N 0 1 544.655 7.617 40 0 KKABMN Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)c(C)c1 ZINC000409374598 1072636432 /nfs/dbraw/zinc/63/64/32/1072636432.db2.gz UOKQQGPULAHDEJ-LZYBPNLTSA-N 0 1 648.260 5.202 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)c(C)c1 ZINC000409380488 1072717801 /nfs/dbraw/zinc/71/78/01/1072717801.db2.gz FMRVOSXPCCCJLC-UHFFFAOYSA-N 0 1 540.810 5.615 40 0 KKABMN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c2cccc(Cl)c2)cc1 ZINC000409169316 1072750174 /nfs/dbraw/zinc/75/01/74/1072750174.db2.gz XDEAICGDXQCWCD-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c1 ZINC000409406146 1072759753 /nfs/dbraw/zinc/75/97/53/1072759753.db2.gz AMKMMDZDRWYKGK-UHFFFAOYSA-N 0 1 511.800 5.912 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)c1 ZINC000409412736 1072786490 /nfs/dbraw/zinc/78/64/90/1072786490.db2.gz ZVGRUVLXJWODTO-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000409412347 1072789231 /nfs/dbraw/zinc/78/92/31/1072789231.db2.gz UUTXHTVUBFVDTA-QGZVFWFLSA-N 0 1 500.020 5.230 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c1C ZINC000409411601 1072795088 /nfs/dbraw/zinc/79/50/88/1072795088.db2.gz XUKCVCMJPRINMJ-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2 ZINC000409411240 1072796733 /nfs/dbraw/zinc/79/67/33/1072796733.db2.gz VCQHLJDBGKSVBE-UHFFFAOYSA-N 0 1 533.071 5.819 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c1C ZINC000409411474 1072796748 /nfs/dbraw/zinc/79/67/48/1072796748.db2.gz XHHXGBRCUNSPKN-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)cc1 ZINC000409411057 1072797618 /nfs/dbraw/zinc/79/76/18/1072797618.db2.gz SWVGQLISLDHRDY-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000409411090 1072798398 /nfs/dbraw/zinc/79/83/98/1072798398.db2.gz UJXBKMSNUOGUMR-UHFFFAOYSA-N 0 1 576.483 5.847 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2Cl)c1C ZINC000409411144 1072798877 /nfs/dbraw/zinc/79/88/77/1072798877.db2.gz DEHRSIRQXNYFNJ-UHFFFAOYSA-N 0 1 574.146 6.305 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)cc1C ZINC000409410882 1072801156 /nfs/dbraw/zinc/80/11/56/1072801156.db2.gz RVRBQWRNFLDQRF-UHFFFAOYSA-N 0 1 511.800 5.912 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1 ZINC000409410500 1072803159 /nfs/dbraw/zinc/80/31/59/1072803159.db2.gz NMLVWLIHZBSCHX-UHFFFAOYSA-N 0 1 549.136 7.550 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2Cl)cc1C ZINC000409410548 1072803968 /nfs/dbraw/zinc/80/39/68/1072803968.db2.gz NVVOAXBKMPQADX-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c1 ZINC000409410413 1072805067 /nfs/dbraw/zinc/80/50/67/1072805067.db2.gz WSTDEXKXBSJNHG-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1Cl ZINC000409410436 1072805266 /nfs/dbraw/zinc/80/52/66/1072805266.db2.gz XDDPJQZSXATPPP-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1 ZINC000409409588 1072810583 /nfs/dbraw/zinc/81/05/83/1072810583.db2.gz IKOWZBOCKZKTHX-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Cl)c1C ZINC000409408325 1072816233 /nfs/dbraw/zinc/81/62/33/1072816233.db2.gz BQCOJKSPLVZNCS-UHFFFAOYSA-N 0 1 562.113 5.185 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)cc1 ZINC000409407819 1072819600 /nfs/dbraw/zinc/81/96/00/1072819600.db2.gz IDIQJMKQBNKERF-UHFFFAOYSA-N 0 1 562.113 5.266 40 0 KKABMN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000067870654 1072898755 /nfs/dbraw/zinc/89/87/55/1072898755.db2.gz COZFDLURHJBMRN-BYXVTNLJSA-N 0 1 534.582 6.686 40 0 biogenic,in-vitro KKABMN Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n1 ZINC000067870935 1072900638 /nfs/dbraw/zinc/90/06/38/1072900638.db2.gz YLHSGJCMBOAUGS-VCTRFXNDSA-N 0 1 513.686 6.068 40 0 biogenic,in-vitro KKABMN COc1cc([C@@H](CC(=O)NC[C@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139119 1073184614 /nfs/dbraw/zinc/18/46/14/1073184614.db2.gz JWJFXGGPASITAC-WXKJZWBCSA-N 0 1 792.923 6.572 40 0 KKABMN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@@H](C3)N(C)CC4)c1OC ZINC000008435200 1073202710 /nfs/dbraw/zinc/20/27/10/1073202710.db2.gz IBHSRCBKJMEBQB-FQLXRVMXSA-N 0 1 682.814 6.760 40 0 biogenic,in-vitro KKABMN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1cc(Cl)ccc1Cl ZINC000222991365 193935894 /nfs/dbraw/zinc/93/58/94/193935894.db2.gz AEMMVIMTCXHUFE-UHFFFAOYSA-N 0 1 517.843 5.199 40 0 KKABMN COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)C3C(=O)C2[C@H](c2ccc(OC)cc2)N[C@@H]3c2ccc(OC)cc2)cc1 ZINC000001231786 551629097 /nfs/dbraw/zinc/62/90/97/551629097.db2.gz SJYGOTYPICEFKJ-FWXVZOJLSA-N 0 1 564.682 5.994 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000001287923 551637050 /nfs/dbraw/zinc/63/70/50/551637050.db2.gz XDLGDMKLZCIDCX-ULNSLHSMSA-N 0 1 552.558 5.413 40 0 KKABMN COC(=O)C(=C(O)C(=O)Nc1ccccc1OC)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000001629330 551686763 /nfs/dbraw/zinc/68/67/63/551686763.db2.gz OVMHGDGCPAZSJH-SANMLTNESA-N 0 1 552.612 5.136 40 0 KKABMN COC(=O)C(=C(O)C(=O)Nc1ccc(C)cc1C)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000001629345 551686793 /nfs/dbraw/zinc/68/67/93/551686793.db2.gz DCRXTSKMUJEZLD-HHHXNRCGSA-N 0 1 550.640 5.744 40 0 KKABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 ZINC000008763119 553137846 /nfs/dbraw/zinc/13/78/46/553137846.db2.gz DZYPKTRQRNNTAC-UHFFFAOYSA-N 0 1 524.712 5.073 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1F)c1ccc(Cl)cc1Cl ZINC000008810549 553148480 /nfs/dbraw/zinc/14/84/80/553148480.db2.gz NBYTVMRFVJMBHS-UHFFFAOYSA-N 0 1 507.292 6.204 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000009015603 553200377 /nfs/dbraw/zinc/20/03/77/553200377.db2.gz NEFDMADXSQLBSS-QAZWXMQQSA-N 0 1 525.048 6.319 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@H](C(C)=O)N3c4ccc5ccccc5c4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000009015680 553200401 /nfs/dbraw/zinc/20/04/01/553200401.db2.gz WFTKIDHKJDWAQE-LFQASTLSSA-N 0 1 514.581 5.411 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)cc1C ZINC000009063238 553205237 /nfs/dbraw/zinc/20/52/37/553205237.db2.gz NULMGYIOELIHOS-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN CC(=O)[C@H]1C(=C(O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c4ccccc4ccc3N12 ZINC000009111268 553210294 /nfs/dbraw/zinc/21/02/94/553210294.db2.gz NGUMLAHLDICPQS-AAVCQDEJSA-N 0 1 519.000 6.055 40 0 KKABMN COc1ccc([C@@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1OC ZINC000009428290 553260379 /nfs/dbraw/zinc/26/03/79/553260379.db2.gz MRXXEVAMHJFKHQ-NHOCBNCASA-N 0 1 524.679 7.843 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010313948 553332502 /nfs/dbraw/zinc/33/25/02/553332502.db2.gz DNFQZNRGQVBDQI-UHFFFAOYSA-N 0 1 514.445 5.098 40 0 KKABMN CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064700 553444293 /nfs/dbraw/zinc/44/42/93/553444293.db2.gz LVBADSNWGRJPCV-HHHXNRCGSA-N 0 1 502.638 5.605 40 0 KKABMN CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064953 553444403 /nfs/dbraw/zinc/44/44/03/553444403.db2.gz GLPAFWPORRJRJB-MHZLTWQESA-N 0 1 502.638 5.605 40 0 KKABMN CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499354 553465272 /nfs/dbraw/zinc/46/52/72/553465272.db2.gz YLYDICXIXJBHEB-MHZLTWQESA-N 0 1 518.637 5.387 40 0 KKABMN CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499354 553465274 /nfs/dbraw/zinc/46/52/74/553465274.db2.gz YLYDICXIXJBHEB-MHZLTWQESA-N 0 1 518.637 5.387 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 ZINC000013670723 553481825 /nfs/dbraw/zinc/48/18/25/553481825.db2.gz TVJULGXKHUCOAX-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(OC)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000013810805 553492535 /nfs/dbraw/zinc/49/25/35/553492535.db2.gz SEBWNEDSEFFUBN-PKTNWEFCSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013810805 553492537 /nfs/dbraw/zinc/49/25/37/553492537.db2.gz SEBWNEDSEFFUBN-PKTNWEFCSA-N 0 1 516.594 5.324 40 0 KKABMN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000014153678 553503606 /nfs/dbraw/zinc/50/36/06/553503606.db2.gz VJXHLWGIZAKUTH-GOSISDBHSA-N 0 1 514.047 5.538 40 0 KKABMN CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000014154404 553504134 /nfs/dbraw/zinc/50/41/34/553504134.db2.gz CXRMKISQVAWZQC-UHFFFAOYSA-N 0 1 500.020 5.150 40 0 KKABMN COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 ZINC000014154492 553504334 /nfs/dbraw/zinc/50/43/34/553504334.db2.gz BTNWIGHQPFAYMY-UHFFFAOYSA-N 0 1 507.395 5.450 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(Cl)c2)ccc1Cl ZINC000014154601 553504351 /nfs/dbraw/zinc/50/43/51/553504351.db2.gz VMPKWTKLGHLSBU-UHFFFAOYSA-N 0 1 514.228 6.117 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c(C)c1 ZINC000014154571 553504365 /nfs/dbraw/zinc/50/43/65/553504365.db2.gz ABXDIFOWFGJKIZ-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000014154914 553504529 /nfs/dbraw/zinc/50/45/29/553504529.db2.gz HSJCUHMBTYYQFK-UHFFFAOYSA-N 0 1 500.020 5.150 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c1 ZINC000014154927 553504814 /nfs/dbraw/zinc/50/48/14/553504814.db2.gz IITKQDLRQPCZML-UHFFFAOYSA-N 0 1 523.079 6.994 40 0 KKABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020411428 553646350 /nfs/dbraw/zinc/64/63/50/553646350.db2.gz FGXQERORDNVKRX-FNUPSXLFSA-N 0 1 535.128 5.332 40 0 KKABMN CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020487099 553659127 /nfs/dbraw/zinc/65/91/27/553659127.db2.gz NJQUABWWLNSLPM-SANMLTNESA-N 0 1 520.607 5.454 40 0 KKABMN Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000020493505 553666329 /nfs/dbraw/zinc/66/63/29/553666329.db2.gz DTJYOTJCAZTJQF-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1 ZINC000079183232 553666430 /nfs/dbraw/zinc/66/64/30/553666430.db2.gz TVGNSDOGCLLGGR-VLIKTLTBSA-N 0 1 694.953 10.888 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(OCCSc2ccccc2)cc1 ZINC000020105917 553689667 /nfs/dbraw/zinc/68/96/67/553689667.db2.gz KLUKDWVGWHETCS-UHFFFAOYSA-N 0 1 505.621 5.306 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020106682 553689906 /nfs/dbraw/zinc/68/99/06/553689906.db2.gz WFWZIJBIQGYRSO-MHZLTWQESA-N 0 1 505.039 6.277 40 0 KKABMN CS(=O)(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Oc1ccccc1 ZINC000095101113 553700378 /nfs/dbraw/zinc/70/03/78/553700378.db2.gz HECSHAQSVSJDMO-FZDFQQAASA-N 0 1 536.609 5.247 40 0 KKABMN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022871679 553765527 /nfs/dbraw/zinc/76/55/27/553765527.db2.gz OJUQEVJHABXDKE-YTTGMZPUSA-N 0 1 559.718 5.435 40 0 KKABMN Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000022871597 553765532 /nfs/dbraw/zinc/76/55/32/553765532.db2.gz NYHMSPVYKGEDKG-MGBGTMOVSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022871674 553765569 /nfs/dbraw/zinc/76/55/69/553765569.db2.gz MFBQWMGEVOMLKL-PMERELPUSA-N 0 1 547.707 5.075 40 0 KKABMN Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12 ZINC000022872884 553766088 /nfs/dbraw/zinc/76/60/88/553766088.db2.gz BQTOXVRWAUFLSP-MGBGTMOVSA-N 0 1 573.745 5.825 40 0 KKABMN Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12 ZINC000022872825 553766141 /nfs/dbraw/zinc/76/61/41/553766141.db2.gz BQTOXVRWAUFLSP-XIFFEERXSA-N 0 1 573.745 5.825 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000026119115 553817223 /nfs/dbraw/zinc/81/72/23/553817223.db2.gz XRGUTCLRLMFDFK-UHFFFAOYSA-N 0 1 512.722 6.233 40 0 KKABMN C[C@@H]1Cc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2N1C(=O)c1ccccc1 ZINC000028207121 553838155 /nfs/dbraw/zinc/83/81/55/553838155.db2.gz DGOCEULAOJQACL-LJQANCHMSA-N 0 1 519.022 6.525 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1 ZINC000030849004 553857772 /nfs/dbraw/zinc/85/77/72/553857772.db2.gz OETHPRHACLXUMN-HHHXNRCGSA-N 0 1 505.039 6.277 40 0 KKABMN COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116626 553864962 /nfs/dbraw/zinc/86/49/62/553864962.db2.gz JFFHFPDUZXJFJQ-UHFFFAOYSA-N 0 1 510.207 5.206 40 0 KKABMN Cc1cccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000032116544 553865030 /nfs/dbraw/zinc/86/50/30/553865030.db2.gz OGZKZBJRVWXSHQ-UHFFFAOYSA-N 0 1 512.385 5.163 40 0 KKABMN O=C(c1ccc(Cl)cc1Cl)C1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000034795865 554008869 /nfs/dbraw/zinc/00/88/69/554008869.db2.gz LKLZRYIWPSGWBV-FJJKMLSJSA-N 0 1 518.400 5.008 40 0 KKABMN Cc1ccc2nc(SCC(=O)N3N=C4C(=Cc5cccs5)CCC[C@H]4[C@@H]3c3cccs3)[nH]c2c1 ZINC000035168333 554040495 /nfs/dbraw/zinc/04/04/95/554040495.db2.gz OGJUTUCANNPELU-BZSQEJSDSA-N 0 1 504.706 6.910 40 0 KKABMN COc1ccc([C@@H](N[C@@H](C)c2ccccc2)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000097999597 554044390 /nfs/dbraw/zinc/04/43/90/554044390.db2.gz DNHREJPBNLHGJH-KCEIAVMRSA-N 0 1 597.821 10.193 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000100091313 554211398 /nfs/dbraw/zinc/21/13/98/554211398.db2.gz FKTITIUNZYBXMC-UHFFFAOYSA-N 0 1 626.584 5.292 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000038752893 554275779 /nfs/dbraw/zinc/27/57/79/554275779.db2.gz BEBFRODYRFZEQM-VWLOTQADSA-N 0 1 515.075 6.283 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1 ZINC000038753891 554276075 /nfs/dbraw/zinc/27/60/75/554276075.db2.gz REGSOAPSTDHBOL-UHFFFAOYSA-N 0 1 527.646 5.619 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1Cl ZINC000038754221 554276056 /nfs/dbraw/zinc/27/60/56/554276056.db2.gz FWJUOQAUDMLMAP-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(Cl)c1 ZINC000038754514 554276110 /nfs/dbraw/zinc/27/61/10/554276110.db2.gz XTQHUSOCYCZDMQ-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(Cl)c4)cc3)CC2)c1 ZINC000039743278 554279992 /nfs/dbraw/zinc/27/99/92/554279992.db2.gz BENSTGXTAGQASO-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 ZINC000039758430 554280221 /nfs/dbraw/zinc/28/02/21/554280221.db2.gz BNEQFHAJZDOREE-UHFFFAOYSA-N 0 1 514.047 5.000 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1Cl ZINC000039765831 554280648 /nfs/dbraw/zinc/28/06/48/554280648.db2.gz RPOSLEQKQYDROE-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1I ZINC000100309241 554298208 /nfs/dbraw/zinc/29/82/08/554298208.db2.gz GZSMYJLCWNFEOS-UHFFFAOYSA-N 0 1 594.228 5.694 40 0 KKABMN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000100309169 554298246 /nfs/dbraw/zinc/29/82/46/554298246.db2.gz KQGRFGDIOTVWDG-UHFFFAOYSA-N 0 1 529.037 5.359 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc(Br)ccc1Cl ZINC000100309562 554298797 /nfs/dbraw/zinc/29/87/97/554298797.db2.gz PCAATZFIIIDVGZ-UHFFFAOYSA-N 0 1 581.673 6.506 40 0 KKABMN Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1C ZINC000100309948 554299645 /nfs/dbraw/zinc/29/96/45/554299645.db2.gz HGAPMRBVNKTWKH-UHFFFAOYSA-N 0 1 526.412 5.472 40 0 KKABMN CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100311598 554300860 /nfs/dbraw/zinc/30/08/60/554300860.db2.gz HENGQHXOMNTQCI-UHFFFAOYSA-N 0 1 526.412 5.879 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(Cl)c1Cl ZINC000100311527 554300947 /nfs/dbraw/zinc/30/09/47/554300947.db2.gz MIUPWURHUCMBCR-UHFFFAOYSA-N 0 1 537.222 6.397 40 0 KKABMN CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100311889 554301226 /nfs/dbraw/zinc/30/12/26/554301226.db2.gz LEKWQCKNHMPVSU-UHFFFAOYSA-N 0 1 568.493 7.049 40 0 KKABMN O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100311870 554301247 /nfs/dbraw/zinc/30/12/47/554301247.db2.gz YIRJMJVPDFEKAJ-UHFFFAOYSA-N 0 1 567.248 6.162 40 0 KKABMN O=C(COc1ccccc1Cl)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100311752 554301309 /nfs/dbraw/zinc/30/13/09/554301309.db2.gz KRHUBZMTVFEUMF-UHFFFAOYSA-N 0 1 532.803 5.508 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1Cl ZINC000044839440 554303760 /nfs/dbraw/zinc/30/37/60/554303760.db2.gz VQLAGEPINWSHID-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)c(C)c1 ZINC000044874324 554306958 /nfs/dbraw/zinc/30/69/58/554306958.db2.gz HASUIOZMQMXHCK-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccc(Cl)cc5)C4)[n-]n31)CCN(Cc1ccc(Cl)cc1)C2 ZINC000100493053 554403424 /nfs/dbraw/zinc/40/34/24/554403424.db2.gz TYUPDRCSRJVEJY-OAQYLSRUSA-N 0 1 522.480 5.680 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000059885894 554465366 /nfs/dbraw/zinc/46/53/66/554465366.db2.gz BMCLCLPHYPPJKY-UHFFFAOYSA-N 0 1 600.062 6.970 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000059885894 554465368 /nfs/dbraw/zinc/46/53/68/554465368.db2.gz BMCLCLPHYPPJKY-UHFFFAOYSA-N 0 1 600.062 6.970 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059885903 554465572 /nfs/dbraw/zinc/46/55/72/554465572.db2.gz YHRIPRIOVMLNBH-UHFFFAOYSA-N 0 1 623.753 5.264 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)cc2)c1 ZINC000059886476 554466748 /nfs/dbraw/zinc/46/67/48/554466748.db2.gz HSAKHXXUKWDKFM-UHFFFAOYSA-N 0 1 623.753 5.340 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000059886555 554467046 /nfs/dbraw/zinc/46/70/46/554467046.db2.gz NRGAEWRBMULZOC-UHFFFAOYSA-N 0 1 579.700 5.023 40 0 KKABMN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)cc2)C1 ZINC000060028167 554490820 /nfs/dbraw/zinc/49/08/20/554490820.db2.gz CQXKZDYHZTYQPP-GOSISDBHSA-N 0 1 532.493 6.278 40 0 KKABMN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)cc2)C1 ZINC000060028167 554490823 /nfs/dbraw/zinc/49/08/23/554490823.db2.gz CQXKZDYHZTYQPP-GOSISDBHSA-N 0 1 532.493 6.278 40 0 KKABMN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)C(=C(O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101064326 554571207 /nfs/dbraw/zinc/57/12/07/554571207.db2.gz LWEZLELYEWSZIC-HEFUCBFLSA-N 0 1 589.489 6.614 40 0 KKABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(Cl)cc3)c(O)c2ON1c1ccccc1 ZINC000101178406 554665548 /nfs/dbraw/zinc/66/55/48/554665548.db2.gz OATLEPQUFIVYPC-FSSWDIPSSA-N 0 1 513.775 5.162 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)c(Cl)c1Cl ZINC000101652303 554817200 /nfs/dbraw/zinc/81/72/00/554817200.db2.gz VEBFVBUWFFVBCO-UHFFFAOYSA-N 0 1 535.858 5.565 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(Cl)c1Cl ZINC000101652309 554817219 /nfs/dbraw/zinc/81/72/19/554817219.db2.gz KNUPAQFEVVMJEJ-UHFFFAOYSA-N 0 1 535.858 5.565 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2ccccc2)C(=C(O)c2ccc(CC(C)C)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000102191155 554894363 /nfs/dbraw/zinc/89/43/63/554894363.db2.gz YVZIQDUSNTVFNS-OSKZQZQDSA-N 0 1 580.728 7.440 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191308 554894602 /nfs/dbraw/zinc/89/46/02/554894602.db2.gz GUWOERFYNJKZIU-ZALLFBGUSA-N 0 1 593.148 7.456 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102559574 554967142 /nfs/dbraw/zinc/96/71/42/554967142.db2.gz XLSAZBIXAVSVIE-WQDCPGLISA-N 0 1 587.119 7.457 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102564650 554969467 /nfs/dbraw/zinc/96/94/67/554969467.db2.gz ZFQGJWRMPKSSCL-PJERLBPMSA-N 0 1 582.700 6.894 40 0 KKABMN CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000102567337 554970044 /nfs/dbraw/zinc/97/00/44/554970044.db2.gz LLPHSWQQUJIZLG-UHFFFAOYSA-N 0 1 539.253 6.752 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1 ZINC000102675178 555003743 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/nfs/dbraw/zinc/23/18/80/572231880.db2.gz ZCDDKCIUSLHJCU-UHFFFAOYSA-N 0 1 512.031 5.246 40 0 KKABMN O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)Nc1cc(Br)ccc1Br ZINC000408584062 572265500 /nfs/dbraw/zinc/26/55/00/572265500.db2.gz ZUFGHHUYRUYCDK-UHFFFAOYSA-N 0 1 526.298 5.528 40 0 KKABMN CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408597916 572271796 /nfs/dbraw/zinc/27/17/96/572271796.db2.gz WKTHCLKREBCYSU-UHFFFAOYSA-N 0 1 525.410 5.462 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc45)o3)cc2)c1 ZINC000408611155 572276456 /nfs/dbraw/zinc/27/64/56/572276456.db2.gz SGHFJQQQCUNGBI-UHFFFAOYSA-N 0 1 502.548 5.656 40 0 KKABMN CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000408612081 572276809 /nfs/dbraw/zinc/27/68/09/572276809.db2.gz YGDZYIRSGUWFML-SFHVURJKSA-N 0 1 503.020 5.473 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)sc2c1CCC2 ZINC000408615040 572278121 /nfs/dbraw/zinc/27/81/21/572278121.db2.gz LEDXIBVWMUFHGJ-UHFFFAOYSA-N 0 1 519.044 5.347 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2Cl)c1 ZINC000408620064 572280914 /nfs/dbraw/zinc/28/09/14/572280914.db2.gz MSKNNNZFLCFLET-UHFFFAOYSA-N 0 1 505.039 6.277 40 0 KKABMN CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000408621240 572281596 /nfs/dbraw/zinc/28/15/96/572281596.db2.gz OUBVGJVRRRWQLP-UHFFFAOYSA-N 0 1 500.020 5.184 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2Cl)cc1C ZINC000408623045 572282516 /nfs/dbraw/zinc/28/25/16/572282516.db2.gz XNIDLVVXGJIJQQ-UHFFFAOYSA-N 0 1 514.047 5.538 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc2Cl)c1 ZINC000408628544 572284775 /nfs/dbraw/zinc/28/47/75/572284775.db2.gz YQOYYIJLFBSATL-UHFFFAOYSA-N 0 1 553.467 6.894 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)c1 ZINC000408629500 572285089 /nfs/dbraw/zinc/28/50/89/572285089.db2.gz CEQPFSLMCDQUGR-UHFFFAOYSA-N 0 1 549.052 5.335 40 0 KKABMN CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)ccc21 ZINC000408630637 572286344 /nfs/dbraw/zinc/28/63/44/572286344.db2.gz WCKKTVWCGFSIOW-UHFFFAOYSA-N 0 1 532.065 7.138 40 0 KKABMN CC(=O)Nc1cccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)n2)c1 ZINC000408638892 572295469 /nfs/dbraw/zinc/29/54/69/572295469.db2.gz UTRZBTNCHFCVCS-UHFFFAOYSA-N 0 1 546.678 5.354 40 0 KKABMN CC1CCN(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257299729 572315807 /nfs/dbraw/zinc/31/58/07/572315807.db2.gz RRHGZPRPKIXGHK-SSEXGKCCSA-N 0 1 526.121 5.108 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cnn(C4CCCC4)c3)C2)ccc1Cl ZINC000257326441 572318454 /nfs/dbraw/zinc/31/84/54/572318454.db2.gz WXFSRJRQAPQAOD-JGCGQSQUSA-N 0 1 549.159 6.670 40 0 KKABMN Cc1cnn(C)c1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257334598 572319273 /nfs/dbraw/zinc/31/92/73/572319273.db2.gz YGQAUGUOOZJWPM-LJAQVGFWSA-N 0 1 509.094 5.400 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccccc4)cc3)cc2)c1 ZINC000408926992 1069755582 /nfs/dbraw/zinc/75/55/82/1069755582.db2.gz XGRPHJGEBPBJHX-UHFFFAOYSA-N 0 1 534.659 6.049 40 0 KKABMN O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1cc(Br)cc(Br)c1O ZINC000408845147 1070051652 /nfs/dbraw/zinc/05/16/52/1070051652.db2.gz OZXXGSIQDQPSBN-WUXMJOGZSA-N 0 1 513.594 6.130 40 0 KKABMN C=C1N=C(SCc2cccc3ccccc32)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991812 1070358892 /nfs/dbraw/zinc/35/88/92/1070358892.db2.gz QZWMYTBCPBZMMK-RUZDIDTESA-N 0 1 506.624 5.636 40 0 KKABMN O=c1[nH]c(-c2cc(I)cc(I)c2O)nc2sc3c(c21)CCCCC3 ZINC000408992087 1070359770 /nfs/dbraw/zinc/35/97/70/1070359770.db2.gz RZJCSQIEPFNIBF-UHFFFAOYSA-N 0 1 564.186 5.248 40 0 KKABMN C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002004 1070378231 /nfs/dbraw/zinc/37/82/31/1070378231.db2.gz LNUAJJYXJQUZQK-GQWLDOHISA-N 0 1 662.306 5.134 40 0 KKABMN C[C@H](NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000409004030 1070386386 /nfs/dbraw/zinc/38/63/86/1070386386.db2.gz WIAUSNWFTQGEFA-KSFYIVLOSA-N 0 1 670.285 5.316 40 0 KKABMN Cc1c(F)cccc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C ZINC000409334610 1070854153 /nfs/dbraw/zinc/85/41/53/1070854153.db2.gz HSFHIURRUFROOW-QGZVFWFLSA-N 0 1 640.231 5.123 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)c(C)c1 ZINC000409410417 1070920424 /nfs/dbraw/zinc/92/04/24/1070920424.db2.gz WVSDWMMSULEULS-UHFFFAOYSA-N 0 1 509.480 5.933 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c1 ZINC000409410740 1070920700 /nfs/dbraw/zinc/92/07/00/1070920700.db2.gz PFONIHPITJXXEX-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1nc2ccc(NC(=O)COc3cccc([C@@H]4OC[C@@H](c5ccccc5Cl)C[C@H]4C(C)C)c3)cc2[nH]1 ZINC000585295239 1071044586 /nfs/dbraw/zinc/04/45/86/1071044586.db2.gz RGABEZPUJIEBLW-YJHYVVDTSA-N 0 1 518.057 7.060 40 0 KKABMN O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O)Nc1ccccc1Cl ZINC000409251148 1071075797 /nfs/dbraw/zinc/07/57/97/1071075797.db2.gz OPDMPZFAVFIPHB-MKMNVTDBSA-N 0 1 546.624 5.246 40 0 KKABMN O=C(CN1C(=O)SC(=Cc2cc(I)c(O)c(I)c2)C1=O)c1ccc(Cl)cc1 ZINC000409270438 1071076662 /nfs/dbraw/zinc/07/66/62/1071076662.db2.gz FZAVWEKEOQBZMB-VIZOYTHASA-N 0 1 625.609 5.174 40 0 KKABMN O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000408925310 1071077913 /nfs/dbraw/zinc/07/79/13/1071077913.db2.gz MDYGRHUFTSUSDO-UHFFFAOYSA-N 0 1 528.549 5.974 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)cc2)cc1 ZINC000408924466 1071082035 /nfs/dbraw/zinc/08/20/35/1071082035.db2.gz JBCFLDSWOMYVSD-UHFFFAOYSA-N 0 1 518.660 6.349 40 0 KKABMN Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3ccccc3Br)nc(C)n2)cc1 ZINC000008623138 1071158620 /nfs/dbraw/zinc/15/86/20/1071158620.db2.gz IULNSGSCPKIORH-XJUOHMSHSA-N 0 1 505.460 5.131 40 0 biogenic,in-vitro KKABMN Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3Br)nc(C)n2)cc1 ZINC000008623138 1071158625 /nfs/dbraw/zinc/15/86/25/1071158625.db2.gz IULNSGSCPKIORH-XJUOHMSHSA-N 0 1 505.460 5.131 40 0 biogenic,in-vitro KKABMN CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1 ZINC000604405974 1071187803 /nfs/dbraw/zinc/18/78/03/1071187803.db2.gz VIWPEBMGGLTDAF-DWZDZWBESA-N 0 1 707.832 5.713 40 0 KKABMN CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(CCc2c[nH]c3ccccc23)n[nH]1 ZINC000604405974 1071187821 /nfs/dbraw/zinc/18/78/21/1071187821.db2.gz VIWPEBMGGLTDAF-DWZDZWBESA-N 0 1 707.832 5.713 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(SC)cc4)cc3)cc2)c(OC)c1 ZINC000408702573 1071448092 /nfs/dbraw/zinc/44/80/92/1071448092.db2.gz MPKDXTCYUZIIIE-UHFFFAOYSA-N 0 1 627.766 5.304 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)c(OC)c1 ZINC000408712577 1071482601 /nfs/dbraw/zinc/48/26/01/1071482601.db2.gz UZNSMMGMSSIJPO-UHFFFAOYSA-N 0 1 664.589 6.030 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3C)cc2)c1 ZINC000408712186 1071487298 /nfs/dbraw/zinc/48/72/98/1071487298.db2.gz NZURCRILTZSYHI-UHFFFAOYSA-N 0 1 595.699 5.175 40 0 KKABMN Cc1ccccc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737020 1071553191 /nfs/dbraw/zinc/55/31/91/1071553191.db2.gz KUKFOHJUEJOFBY-NRFANRHFSA-N 0 1 656.258 5.386 40 0 KKABMN Cc1ccc(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)c(C)c1 ZINC000408736784 1071555101 /nfs/dbraw/zinc/55/51/01/1071555101.db2.gz HXYHUYDEWKXNMQ-QFIPXVFZSA-N 0 1 670.285 5.694 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1)OCc1ccccc1 ZINC000409002761 1071639789 /nfs/dbraw/zinc/63/97/89/1071639789.db2.gz PWGSSNBCGVJRRU-FQEVSTJZSA-N 0 1 755.572 6.494 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409002055 1071642354 /nfs/dbraw/zinc/64/23/54/1071642354.db2.gz SERYERYAKJEXLG-WDONWYDGSA-N 0 1 597.545 5.670 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409001610 1071644579 /nfs/dbraw/zinc/64/45/79/1071644579.db2.gz WSONECBFUIYMJN-WDONWYDGSA-N 0 1 641.996 5.779 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408753776 1071655271 /nfs/dbraw/zinc/65/52/71/1071655271.db2.gz HZMFIXLEXVKWSP-SCRHHBKZSA-N 0 1 700.405 5.183 40 0 KKABMN Cc1c(F)cccc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998672 1071658678 /nfs/dbraw/zinc/65/86/78/1071658678.db2.gz BSLCBUXSQJCHEE-NRFANRHFSA-N 0 1 674.248 5.525 40 0 KKABMN Cc1cc(Br)c(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OC(C)(C)C)cc1C ZINC000408997803 1071662104 /nfs/dbraw/zinc/66/21/04/1071662104.db2.gz IJKIYPCHXWOWMK-GOSISDBHSA-N 0 1 715.164 6.055 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3O)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409043640 1071856992 /nfs/dbraw/zinc/85/69/92/1071856992.db2.gz SNLYJZSLVUHEKE-NWKGEQBZSA-N 0 1 628.342 5.182 40 0 KKABMN C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1Nc1ccccc1 ZINC000408796205 1071879856 /nfs/dbraw/zinc/87/98/56/1071879856.db2.gz DUOVWKMOLZCBFJ-IUPQIPEJSA-N 0 1 645.324 6.655 40 0 KKABMN Cc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2cc(Br)cc(Br)c2O)S1 ZINC000408807234 1071901298 /nfs/dbraw/zinc/90/12/98/1071901298.db2.gz KSOBVULXFFYNAK-UHFFFAOYSA-N 0 1 503.623 5.642 40 0 KKABMN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)cc(Br)c4O)c(=O)n32)cc1 ZINC000409083080 1072204770 /nfs/dbraw/zinc/20/47/70/1072204770.db2.gz KLYRSCAWCZGLQO-LYRGBEMXSA-N 0 1 610.917 5.004 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409082344 1072213503 /nfs/dbraw/zinc/21/35/03/1072213503.db2.gz SCTNBTOAWBJOFW-NCBZSOBPSA-N 0 1 686.806 5.090 40 0 KKABMN CCOC(=O)Cn1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409373497 1072641927 /nfs/dbraw/zinc/64/19/27/1072641927.db2.gz WRUBBKKIQAJOPO-UHFFFAOYSA-N 0 1 561.642 6.193 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000409372380 1072645509 /nfs/dbraw/zinc/64/55/09/1072645509.db2.gz MVLUKTXWXXDOQP-AREMUKBSSA-N 0 1 506.986 5.646 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000409372067 1072647808 /nfs/dbraw/zinc/64/78/08/1072647808.db2.gz ODGHEKOCAZLMBF-SANMLTNESA-N 0 1 506.986 5.646 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)cc1C ZINC000409372013 1072647839 /nfs/dbraw/zinc/64/78/39/1072647839.db2.gz NQSCOKXAJKZBCC-UHFFFAOYSA-N 0 1 519.066 6.600 40 0 KKABMN CCOc1ccc(Cl)cc1C(c1c(=O)[nH][nH]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409369842 1072657397 /nfs/dbraw/zinc/65/73/97/1072657397.db2.gz ZVEFHYOBFOUODA-UHFFFAOYSA-N 0 1 515.013 6.727 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(Cc3ccccc3Cl)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409368197 1072666053 /nfs/dbraw/zinc/66/60/53/1072666053.db2.gz PCUAGQMNSFNUJE-UHFFFAOYSA-N 0 1 600.122 8.331 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409368252 1072666654 /nfs/dbraw/zinc/66/66/54/1072666654.db2.gz QIDCIUOQBBCOPC-UHFFFAOYSA-N 0 1 634.567 8.985 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 ZINC000409166427 1072704112 /nfs/dbraw/zinc/70/41/12/1072704112.db2.gz FPTSFODJNMBDQY-YTTGMZPUSA-N 0 1 601.750 5.873 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000409184669 1072775410 /nfs/dbraw/zinc/77/54/10/1072775410.db2.gz ZAMWKKDCTQOIBI-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409183910 1072779910 /nfs/dbraw/zinc/77/99/10/1072779910.db2.gz UYEAITBGPOBCGB-UHFFFAOYSA-N 0 1 644.171 5.691 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 ZINC000409182995 1072787633 /nfs/dbraw/zinc/78/76/33/1072787633.db2.gz QSULXORHKFSDBP-UHFFFAOYSA-N 0 1 593.727 5.331 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c1 ZINC000409411094 1072798410 /nfs/dbraw/zinc/79/84/10/1072798410.db2.gz ULUZRZJUBGJORI-UHFFFAOYSA-N 0 1 500.020 5.148 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)cc1 ZINC000409410864 1072801662 /nfs/dbraw/zinc/80/16/62/1072801662.db2.gz RHMJOWCUNSBXAI-UHFFFAOYSA-N 0 1 614.145 6.209 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)cc1C ZINC000409410700 1072802871 /nfs/dbraw/zinc/80/28/71/1072802871.db2.gz OOUHMQNNUJPEFX-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 ZINC000409409092 1072812762 /nfs/dbraw/zinc/81/27/62/1072812762.db2.gz MYKPLUQFGMDDHI-UHFFFAOYSA-N 0 1 549.674 5.466 40 0 KKABMN COc1cc([C@@H](CC(=O)NC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547139117 1073184254 /nfs/dbraw/zinc/18/42/54/1073184254.db2.gz JWJFXGGPASITAC-RVQNBHMFSA-N 0 1 792.923 6.572 40 0 KKABMN O=C(NC1CCCCC1)[C@H](c1c[nH]c2ccccc21)N(Cc1ccccc1)C(=O)c1ccc(CN2CCCCC2)o1 ZINC000000898070 551564365 /nfs/dbraw/zinc/56/43/65/551564365.db2.gz NBAZYKCFZSGHPX-YTTGMZPUSA-N 0 1 552.719 6.579 40 0 KKABMN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000001275753 551635872 /nfs/dbraw/zinc/63/58/72/551635872.db2.gz TWMUDXNVQVFUQP-ULNSLHSMSA-N 0 1 552.558 5.413 40 0 KKABMN CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374787 551654916 /nfs/dbraw/zinc/65/49/16/551654916.db2.gz HNVBAKZKCDHRNE-HHHXNRCGSA-N 0 1 500.647 5.052 40 0 KKABMN CC(C)(C)OC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005119222 552494072 /nfs/dbraw/zinc/49/40/72/552494072.db2.gz OXDYVXYZOPLSHL-AJQTZOPKSA-N 0 1 623.819 5.224 40 0 KKABMN CCN1CC[C@@](O)(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C1 ZINC000005823028 552510378 /nfs/dbraw/zinc/51/03/78/552510378.db2.gz TWCUJNADBYEKEV-XDFJSJKPSA-N 0 1 562.493 7.990 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1C(F)(F)F ZINC000008738480 553131046 /nfs/dbraw/zinc/13/10/46/553131046.db2.gz ZQTYODIVDYYKHV-GVHARDHKSA-N 0 1 532.624 8.844 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1F)c1cccc(Cl)c1 ZINC000008810299 553148491 /nfs/dbraw/zinc/14/84/91/553148491.db2.gz UHLZZYJUPVQIJV-UHFFFAOYSA-N 0 1 513.015 6.683 40 0 KKABMN CN1CCN(c2ccccc2NC(=S)NC(=O)C=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)CC1 ZINC000008833315 553160043 /nfs/dbraw/zinc/16/00/43/553160043.db2.gz IQKZKWZITVLMRU-VQHVLOKHSA-N 0 1 515.466 5.532 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2ccccc2)C(=C(O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000009016138 553200736 /nfs/dbraw/zinc/20/07/36/553200736.db2.gz KBXMLDLMDMWVHZ-FKGBSIOTSA-N 0 1 524.620 6.241 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000009087206 553208523 /nfs/dbraw/zinc/20/85/23/553208523.db2.gz PSPQXTVPIFUNTA-QJYBTNCXSA-N 0 1 532.684 6.618 40 0 KKABMN CCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000009087207 553208573 /nfs/dbraw/zinc/20/85/73/553208573.db2.gz PSPQXTVPIFUNTA-QKJFBPPTSA-N 0 1 532.684 6.618 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000009089817 553209322 /nfs/dbraw/zinc/20/93/22/553209322.db2.gz ZHXMHXAMVWYVPG-LUYUGSQRSA-N 0 1 522.620 6.113 40 0 KKABMN CC(=O)[C@H]1C(=C(O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009109957 553210076 /nfs/dbraw/zinc/21/00/76/553210076.db2.gz RXRRNGSZPYTQOJ-MEWSVHOLSA-N 0 1 503.385 5.556 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc2c(c1)OCO2 ZINC000009183625 553216857 /nfs/dbraw/zinc/21/68/57/553216857.db2.gz HDQVYHMMYQXXNP-XBRCXEADSA-N 0 1 508.636 7.554 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1 ZINC000009185811 553217388 /nfs/dbraw/zinc/21/73/88/553217388.db2.gz XWLWNGQSDKWSHQ-WUOBFTBUSA-N 0 1 507.696 7.891 40 0 KKABMN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@@]3(c3ccccc3)C2=O)cc1 ZINC000009427980 553260228 /nfs/dbraw/zinc/26/02/28/553260228.db2.gz CSPMPBHDTIPGRZ-NPLMNSEMSA-N 0 1 520.585 5.467 40 0 KKABMN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@@]3(c3ccccc3)C2=O)cc1 ZINC000009427980 553260231 /nfs/dbraw/zinc/26/02/31/553260231.db2.gz CSPMPBHDTIPGRZ-NPLMNSEMSA-N 0 1 520.585 5.467 40 0 KKABMN O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCCCC2)o1 ZINC000012705332 553415646 /nfs/dbraw/zinc/41/56/46/553415646.db2.gz QXULYRSLZAVJNK-PMERELPUSA-N 0 1 531.672 6.237 40 0 KKABMN CCc1ccc2[nH]c(=O)c(CN([C@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 ZINC000013063705 553443652 /nfs/dbraw/zinc/44/36/52/553443652.db2.gz AWRUFTNWUDGNKJ-MUUNZHRXSA-N 0 1 514.674 5.420 40 0 KKABMN CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000013065081 553444663 /nfs/dbraw/zinc/44/46/63/553444663.db2.gz YZAUBFJXFUWSIZ-MHZLTWQESA-N 0 1 514.674 5.474 40 0 KKABMN CCC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499425 553465721 /nfs/dbraw/zinc/46/57/21/553465721.db2.gz YAZVBPWLNYFACA-AREMUKBSSA-N 0 1 530.673 5.061 40 0 KKABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1C ZINC000013668117 553480902 /nfs/dbraw/zinc/48/09/02/553480902.db2.gz GUZKTHFKZIDJFA-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000014154089 553503951 /nfs/dbraw/zinc/50/39/51/553503951.db2.gz PVOJKJFUEPCAAI-UHFFFAOYSA-N 0 1 509.480 5.933 40 0 KKABMN COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)ccc1Cl ZINC000014154444 553504150 /nfs/dbraw/zinc/50/41/50/553504150.db2.gz LSCFDYCPQAWCSN-UHFFFAOYSA-N 0 1 507.395 5.450 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 ZINC000014399908 553515293 /nfs/dbraw/zinc/51/52/93/553515293.db2.gz FXYOOHZCZZZDBG-SFHVURJKSA-N 0 1 503.020 5.481 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 ZINC000014400524 553515469 /nfs/dbraw/zinc/51/54/69/553515469.db2.gz UZQWCNCXSQTQAX-KRWDZBQOSA-N 0 1 519.019 5.181 40 0 KKABMN CCCCc1ccc(N=C2C[C@@H](c3ccc(Br)cc3)N(c3ccc(CCCC)cc3)C2=O)cc1 ZINC000015304692 553531135 /nfs/dbraw/zinc/53/11/35/553531135.db2.gz HJZXMKBXPMEDAO-LJAQVGFWSA-N 0 1 517.511 8.218 40 0 KKABMN CCOC(=O)C1CCN([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(OCC)cc2)CC1 ZINC000015441061 553533343 /nfs/dbraw/zinc/53/33/43/553533343.db2.gz ALFZDKGXOQKKCE-MHZLTWQESA-N 0 1 520.695 6.380 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000018067803 553603089 /nfs/dbraw/zinc/60/30/89/553603089.db2.gz KXJMVBKSEQZRNO-KCHLEUMXSA-N 0 1 500.595 5.624 40 0 KKABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000070681037 553604909 /nfs/dbraw/zinc/60/49/09/553604909.db2.gz FGXQERORDNVKRX-UAUPQFMGSA-N 0 1 535.128 5.332 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000018120586 553605449 /nfs/dbraw/zinc/60/54/49/553605449.db2.gz ACMGXGJEOXNCQB-QKDODKLFSA-N 0 1 521.013 5.969 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1C ZINC000020456039 553652959 /nfs/dbraw/zinc/65/29/59/553652959.db2.gz YNHWSMUIVUHDRF-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1C ZINC000020456040 553653185 /nfs/dbraw/zinc/65/31/85/553653185.db2.gz YNHWSMUIVUHDRF-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)ccc1Cl ZINC000020046371 553669913 /nfs/dbraw/zinc/66/99/13/553669913.db2.gz LVDNLMVZMGBNEM-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1 ZINC000082195578 553676188 /nfs/dbraw/zinc/67/61/88/553676188.db2.gz LFNDAGSBDJYDPC-NBDJWBGESA-N 0 1 669.572 8.602 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000020110272 553693219 /nfs/dbraw/zinc/69/32/19/553693219.db2.gz XRWCYQSXRGIQJC-VWLOTQADSA-N 0 1 515.075 6.283 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000020110420 553693387 /nfs/dbraw/zinc/69/33/87/553693387.db2.gz OWBKFHDVCFORHU-DEOSSOPVSA-N 0 1 501.048 5.975 40 0 KKABMN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866332 553763470 /nfs/dbraw/zinc/76/34/70/553763470.db2.gz QULNSFOTSYTELM-MGBGTMOVSA-N 0 1 589.744 5.525 40 0 KKABMN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866371 553763667 /nfs/dbraw/zinc/76/36/67/553763667.db2.gz WNZXTJYZKCQEOB-PGUFJCEWSA-N 0 1 611.750 5.458 40 0 KKABMN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869261 553764425 /nfs/dbraw/zinc/76/44/25/553764425.db2.gz OSGMYRCSWFOIEI-XIFFEERXSA-N 0 1 589.744 5.525 40 0 KKABMN Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000022872700 553765856 /nfs/dbraw/zinc/76/58/56/553765856.db2.gz GTJNTBFHUNTRRR-XIFFEERXSA-N 0 1 573.745 5.743 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000097954220 553822284 /nfs/dbraw/zinc/82/22/84/553822284.db2.gz CFJLSOMVIOXMQA-KCHLEUMXSA-N 0 1 538.531 5.105 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000097954488 553823470 /nfs/dbraw/zinc/82/34/70/553823470.db2.gz UUZJMAIIODEPQS-KCHLEUMXSA-N 0 1 538.531 5.105 40 0 KKABMN C[C@H]1Cc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2N1C(=O)c1ccccc1 ZINC000028207124 553838167 /nfs/dbraw/zinc/83/81/67/553838167.db2.gz DGOCEULAOJQACL-IBGZPJMESA-N 0 1 519.022 6.525 40 0 KKABMN C[C@H]1Cc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc2N1C(=O)c1ccccc1 ZINC000028207118 553838237 /nfs/dbraw/zinc/83/82/37/553838237.db2.gz COEQBHKILUVXQD-FQEVSTJZSA-N 0 1 500.645 6.230 40 0 KKABMN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@H](C3)CN(C)C4)c1OC ZINC000033354438 553929729 /nfs/dbraw/zinc/92/97/29/553929729.db2.gz GBCVQFRXHFMNCA-IRPSRAIASA-N 0 1 682.814 6.760 40 0 KKABMN COc1ccc([C@@H](N[C@@H](C)c2ccccc2)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000097999598 554044369 /nfs/dbraw/zinc/04/43/69/554044369.db2.gz DNHREJPBNLHGJH-HHAOLCRBSA-N 0 1 597.821 10.193 40 0 KKABMN COC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(Br)cc2s1)C(F)(F)F ZINC000098005154 554057208 /nfs/dbraw/zinc/05/72/08/554057208.db2.gz IMUKLKXDSKTNKB-KRWDZBQOSA-N 0 1 557.175 5.639 40 0 KKABMN CSCC[C@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000098005850 554059272 /nfs/dbraw/zinc/05/92/72/554059272.db2.gz XISMLAMAWBDSCB-PBSCWAGCSA-N 0 1 547.680 5.113 40 0 KKABMN CC(C)C[C@H]1N[C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000098007324 554063581 /nfs/dbraw/zinc/06/35/81/554063581.db2.gz SXAGVEHGYUSQRE-IUZLCTNASA-N 0 1 562.497 5.555 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000100091532 554211796 /nfs/dbraw/zinc/21/17/96/554211796.db2.gz DDTSTVASUUSCON-FQEVSTJZSA-N 0 1 626.584 5.292 40 0 KKABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC ZINC000038754261 554276062 /nfs/dbraw/zinc/27/60/62/554276062.db2.gz BFLXMXPLIIRHGB-KRWDZBQOSA-N 0 1 503.020 5.266 40 0 KKABMN C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)cc2)C1 ZINC000038754980 554276302 /nfs/dbraw/zinc/27/63/02/554276302.db2.gz VYZAEODIDVYFKT-QFIPXVFZSA-N 0 1 513.663 6.125 40 0 KKABMN C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)cc2)C1 ZINC000038754980 554276305 /nfs/dbraw/zinc/27/63/05/554276305.db2.gz VYZAEODIDVYFKT-QFIPXVFZSA-N 0 1 513.663 6.125 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1 ZINC000039750961 554280006 /nfs/dbraw/zinc/28/00/06/554280006.db2.gz CJDQEXKIXIZIDT-UHFFFAOYSA-N 0 1 528.074 5.390 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)c(Cl)c1 ZINC000100308866 554297872 /nfs/dbraw/zinc/29/78/72/554297872.db2.gz DNXQCERXELXDTI-UHFFFAOYSA-N 0 1 537.222 6.397 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc(Cl)ccc1Cl ZINC000100309911 554299617 /nfs/dbraw/zinc/29/96/17/554299617.db2.gz NFPYHPVASBKWIF-UHFFFAOYSA-N 0 1 537.222 6.397 40 0 KKABMN CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100310531 554300166 /nfs/dbraw/zinc/30/01/66/554300166.db2.gz RNADJABNVBSCMG-UHFFFAOYSA-N 0 1 526.412 5.877 40 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ZINC000044900520 554308795 /nfs/dbraw/zinc/30/87/95/554308795.db2.gz PBJBMMITPNKIOB-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN O=C(NC1CCCCC1)[C@@H](c1c[nH]c2ccccc21)N(Cc1ccccc1)C(=O)c1ccc(CN2CCCCC2)o1 ZINC000100330464 554312919 /nfs/dbraw/zinc/31/29/19/554312919.db2.gz NBAZYKCFZSGHPX-JGCGQSQUSA-N 0 1 552.719 6.579 40 0 KKABMN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1O[C@@H](C)CC ZINC000100426579 554388735 /nfs/dbraw/zinc/38/87/35/554388735.db2.gz DHJWEZGWCLEEJH-XHWLTHFPSA-N 0 1 596.768 9.012 40 0 KKABMN OC[C@@H]1CSCC[NH+](Cc2ccc3cccc(O)c3n2)CCSCC[N@H+](Cc2ccc3cccc(O)c3n2)CCS1 ZINC000100527734 554410248 /nfs/dbraw/zinc/41/02/48/554410248.db2.gz BUNNXZUHAADYOK-HHHXNRCGSA-N 0 1 610.871 5.073 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(Cl)c3)cc2)c1 ZINC000059852585 554451786 /nfs/dbraw/zinc/45/17/86/554451786.db2.gz FTHKFUAVMVMCOY-UHFFFAOYSA-N 0 1 602.090 5.211 40 0 KKABMN 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5.542 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(Cl)c3)cc2)c(OC)c1 ZINC000060028613 554494074 /nfs/dbraw/zinc/49/40/74/554494074.db2.gz MCISMVBXRXGLGG-UHFFFAOYSA-N 0 1 602.090 5.211 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)n1 ZINC000060028810 554495746 /nfs/dbraw/zinc/49/57/46/554495746.db2.gz DUTNHUQRLWELCO-UHFFFAOYSA-N 0 1 620.540 5.111 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc2)n1 ZINC000060060039 554498172 /nfs/dbraw/zinc/49/81/72/554498172.db2.gz CODDUGXXUODSMR-UHFFFAOYSA-N 0 1 613.721 5.234 40 0 KKABMN Cc1c(Br)cc2c(c1Br)OC[C@](CN1CCCCC1)(Sc1ccc(Cl)cc1)C2=O ZINC000100972305 554544460 /nfs/dbraw/zinc/54/44/60/554544460.db2.gz FGOJFHNLMHOSRD-QFIPXVFZSA-N 0 1 559.751 6.766 40 0 KKABMN Cc1ccc(-n2c(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000101036828 554566036 /nfs/dbraw/zinc/56/60/36/554566036.db2.gz BQKXINVUGAWMJX-UHFFFAOYSA-N 0 1 606.133 5.608 40 0 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40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000101099081 554585966 /nfs/dbraw/zinc/58/59/66/554585966.db2.gz NVXWALLRGFWALS-PKTNWEFCSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101099560 554586299 /nfs/dbraw/zinc/58/62/99/554586299.db2.gz VEBFZECWXXXTMH-PVHODMMVSA-N 0 1 521.013 5.969 40 0 KKABMN CSc1ccc([C@@H]2c3c(O)n(-c4ccc(C(F)(F)F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000101129761 554648742 /nfs/dbraw/zinc/64/87/42/554648742.db2.gz HECZOTKELIKMLZ-VSKRKVRLSA-N 0 1 518.944 6.132 40 0 KKABMN CSc1ccc([C@H]2c3c(O)n(-c4ccc(C(F)(F)F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000101129765 554648818 /nfs/dbraw/zinc/64/88/18/554648818.db2.gz HECZOTKELIKMLZ-FSSWDIPSSA-N 0 1 518.944 6.132 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101173154 554662273 /nfs/dbraw/zinc/66/22/73/554662273.db2.gz YEQKIUHBYOXGIP-AYQJTBPPSA-N 0 1 534.612 6.024 40 0 KKABMN 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ZINC000102554861 554963741 /nfs/dbraw/zinc/96/37/41/554963741.db2.gz SQNVYPDRDQGODL-ZYDSRVDWSA-N 0 1 596.727 7.140 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102556939 554964879 /nfs/dbraw/zinc/96/48/79/554964879.db2.gz AJACMJRKDCTOFA-GSDHBNRESA-N 0 1 551.437 5.688 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc2c(c1)OCO2 ZINC000102675133 555003782 /nfs/dbraw/zinc/00/37/82/555003782.db2.gz HDQVYHMMYQXXNP-NSNQOJGQSA-N 0 1 508.636 7.554 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1 ZINC000102675177 555003873 /nfs/dbraw/zinc/00/38/73/555003873.db2.gz XWLWNGQSDKWSHQ-JXLHZZHNSA-N 0 1 507.696 7.891 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102760127 555052196 /nfs/dbraw/zinc/05/21/96/555052196.db2.gz KWKZEBNITZMECM-MJSOWUPRSA-N 0 1 534.612 6.024 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102763359 555053722 /nfs/dbraw/zinc/05/37/22/555053722.db2.gz CMVWLEGROGMBLI-KWXIBIRDSA-N 0 1 504.558 5.454 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769079 555056630 /nfs/dbraw/zinc/05/66/30/555056630.db2.gz HTVNOZMEKLYJJG-KSERSOJGSA-N 0 1 513.597 5.163 40 0 KKABMN CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000102773696 555062128 /nfs/dbraw/zinc/06/21/28/555062128.db2.gz QYQDPBFSISDNBS-GDTAYWNCSA-N 0 1 527.624 5.417 40 0 KKABMN O=C1Nc2ccccc2[C@]12C(=C(O)c1ccc(Br)cc1)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@@H]12 ZINC000102812250 555075299 /nfs/dbraw/zinc/07/52/99/555075299.db2.gz PNDSHIATOJKPKN-SSVAKIOMSA-N 0 1 562.851 5.117 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102884974 555114778 /nfs/dbraw/zinc/11/47/78/555114778.db2.gz FUWAYZYFEKSGHJ-DTXPUJKBSA-N 0 1 589.475 7.022 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21 ZINC000102887077 555118184 /nfs/dbraw/zinc/11/81/84/555118184.db2.gz GUAGTPGUTGYUGT-KVOHOPFUSA-N 0 1 554.602 5.662 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102888770 555122134 /nfs/dbraw/zinc/12/21/34/555122134.db2.gz AKQDAIATEXOWTH-CBTPHDETSA-N 0 1 567.129 7.271 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102889163 555123192 /nfs/dbraw/zinc/12/31/92/555123192.db2.gz YTUCUWNWMOXVHH-XJBBNLILSA-N 0 1 572.730 7.255 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102889859 555124362 /nfs/dbraw/zinc/12/43/62/555124362.db2.gz APXNXQBKHBFFJU-WQDCPGLISA-N 0 1 552.674 6.885 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000102890093 555125033 /nfs/dbraw/zinc/12/50/33/555125033.db2.gz KCTHGZUOXIIMGF-VLWKUZPGSA-N 0 1 564.682 5.991 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102890482 555125622 /nfs/dbraw/zinc/12/56/22/555125622.db2.gz IRKBDBGPVWPMLQ-PJERLBPMSA-N 0 1 584.691 7.415 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000102893293 555130609 /nfs/dbraw/zinc/13/06/09/555130609.db2.gz JAAFBTBVLKLPCL-XJBBNLILSA-N 0 1 554.646 6.250 40 0 KKABMN COc1cccc(C(O)=C2[C@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000102899272 555138781 /nfs/dbraw/zinc/13/87/81/555138781.db2.gz JXPUQSZNRYXNKE-JCUDBWTNSA-N 0 1 576.052 5.961 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000102899275 555138863 /nfs/dbraw/zinc/13/88/63/555138863.db2.gz JXPUQSZNRYXNKE-JUQCDRLLSA-N 0 1 576.052 5.961 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332857 555359914 /nfs/dbraw/zinc/35/99/14/555359914.db2.gz NMKBECSUGZNALP-JCUDBWTNSA-N 0 1 544.676 6.557 40 0 KKABMN COc1cccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103513749 555422751 /nfs/dbraw/zinc/42/27/51/555422751.db2.gz QCJAKAPRBRZDBT-JCUDBWTNSA-N 0 1 526.592 5.551 40 0 KKABMN Cc1ccc(C(=O)[C@H]2C(=C(O)c3cccnc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000103518380 555423474 /nfs/dbraw/zinc/42/34/74/555423474.db2.gz MPYXLRDDQSGUAQ-VLMNPVQYSA-N 0 1 539.635 5.945 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103519922 555425341 /nfs/dbraw/zinc/42/53/41/555425341.db2.gz RZCCVEZFKPYESN-RAESKKBESA-N 0 1 556.618 5.560 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000103536027 555435656 /nfs/dbraw/zinc/43/56/56/555435656.db2.gz ARHLRNPVGBBQBT-JUQCDRLLSA-N 0 1 544.582 5.690 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103536955 555436299 /nfs/dbraw/zinc/43/62/99/555436299.db2.gz UNNOOPIXWZNMAT-SRGLEEMKSA-N 0 1 532.621 5.613 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1Cl)C(C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 ZINC000103538152 555437025 /nfs/dbraw/zinc/43/70/25/555437025.db2.gz DLYNJURBUZENLF-IDSQFFPFSA-N 0 1 534.999 6.179 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)c(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103547084 555441318 /nfs/dbraw/zinc/44/13/18/555441318.db2.gz RZDHPPMODFUPJA-XCKVCADESA-N 0 1 586.644 5.569 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1Cl ZINC000105458892 571404909 /nfs/dbraw/zinc/40/49/09/571404909.db2.gz NOJQYKJBHWOBHS-FQEVSTJZSA-N 0 1 548.064 6.193 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)c1 ZINC000106199535 571411645 /nfs/dbraw/zinc/41/16/45/571411645.db2.gz XFTIRZGGYDMDRI-UHFFFAOYSA-N 0 1 528.255 6.426 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)c1 ZINC000106358894 571412193 /nfs/dbraw/zinc/41/21/93/571412193.db2.gz HEBCAARFEJERJB-UHFFFAOYSA-N 0 1 577.109 5.267 40 0 KKABMN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000107543327 571420095 /nfs/dbraw/zinc/42/00/95/571420095.db2.gz VTGLGKASRFHWNK-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 ZINC000107772383 571421120 /nfs/dbraw/zinc/42/11/20/571421120.db2.gz FKUISXKDVMWYNU-UHFFFAOYSA-N 0 1 549.674 5.466 40 0 KKABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000223012754 571421638 /nfs/dbraw/zinc/42/16/38/571421638.db2.gz BPTYKSBPIUBSSH-UHFFFAOYSA-N 0 1 521.060 5.024 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1 ZINC000108103383 571422305 /nfs/dbraw/zinc/42/23/05/571422305.db2.gz AKXNATYALYFMQE-UHFFFAOYSA-N 0 1 576.140 5.575 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c1 ZINC000108929569 571427562 /nfs/dbraw/zinc/42/75/62/571427562.db2.gz KLGXKFBTNSSLPY-UHFFFAOYSA-N 0 1 540.810 5.615 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1 ZINC000140081670 571454911 /nfs/dbraw/zinc/45/49/11/571454911.db2.gz TXAOBEHQKIYWDN-UHFFFAOYSA-N 0 1 541.673 6.010 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000140361188 571455600 /nfs/dbraw/zinc/45/56/00/571455600.db2.gz JRDFSOCXIMHJJZ-UHFFFAOYSA-N 0 1 612.733 5.839 40 0 KKABMN COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1C(C)C ZINC000223303131 571457933 /nfs/dbraw/zinc/45/79/33/571457933.db2.gz KRFUBMDNDKADJV-FQEVSTJZSA-N 0 1 529.102 6.689 40 0 KKABMN CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc2O1 ZINC000223310791 571459100 /nfs/dbraw/zinc/45/91/00/571459100.db2.gz AQNKQXGFWHWOCR-XMMPIXPASA-N 0 1 527.086 6.570 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(SC(Cl)(Br)Br)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000150379422 571466774 /nfs/dbraw/zinc/46/67/74/571466774.db2.gz JENHAAOXWMILDM-UHFFFAOYSA-N 0 1 617.699 6.103 40 0 KKABMN COc1cc2c(cc1OC)[C@@H]([C@@H]1c3cc(OC)c(OC)cc3-c3c(OC)c(OC)cc4c3[C@@H]1[N@@H+](C)CC4)[C@@H]1c3c(cc(OC)c(OC)c3-2)CC[NH+]1C ZINC000150389965 571472159 /nfs/dbraw/zinc/47/21/59/571472159.db2.gz BQVQGVWTYOJORC-KEAHXZLPSA-N 0 1 708.852 7.042 40 0 KKABMN CN1CCN(CCCN2c3ccccc3Sc3cc(N4c5ccccc5Sc5ccc(C(F)(F)F)cc54)c(C(F)(F)F)cc32)CC1 ZINC000150391514 571473876 /nfs/dbraw/zinc/47/38/76/571473876.db2.gz PLSRCUCTESTAPG-UHFFFAOYSA-N 0 1 672.764 9.899 40 0 KKABMN COc1ccc(CSc2nn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c(=O)[nH]c2=S)cc1 ZINC000150393879 571475406 /nfs/dbraw/zinc/47/54/06/571475406.db2.gz YJQRQSLEOXQZQR-XCZYYSPGSA-N 0 1 725.801 5.807 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@H](C)C3)c(Cl)c2)c(C)n1CCCN1CCOCC1 ZINC000224125433 571481223 /nfs/dbraw/zinc/48/12/23/571481223.db2.gz WUNHBZBHICCTCD-QTRZJGERSA-N 0 1 621.295 6.535 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c(C)c1 ZINC000150427166 571491324 /nfs/dbraw/zinc/49/13/24/571491324.db2.gz VZIROUUIJXRUOP-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000150433676 571494504 /nfs/dbraw/zinc/49/45/04/571494504.db2.gz VLJNPMLWMQXHKE-UHFFFAOYSA-N 0 1 638.089 6.830 40 0 KKABMN COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000150468318 571508411 /nfs/dbraw/zinc/50/84/11/571508411.db2.gz MMNUYEZOIOWBRB-UHFFFAOYSA-N 0 1 656.150 6.623 40 0 KKABMN COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000150468938 571508634 /nfs/dbraw/zinc/50/86/34/571508634.db2.gz JQESUBFVZAOZEU-XVNBXDOJSA-N 0 1 682.188 7.023 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)c1C ZINC000223602540 571511584 /nfs/dbraw/zinc/51/15/84/571511584.db2.gz FBQQOXFKTGYYQC-UHFFFAOYSA-N 0 1 509.027 5.720 40 0 KKABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(C)cc(C)c2)c(C)n1CCCN1CCOCC1 ZINC000224296770 571516065 /nfs/dbraw/zinc/51/60/65/571516065.db2.gz DADSHOUYLIDRKA-NSOVKSMOSA-N 0 1 503.716 5.016 40 0 KKABMN CCC1(CC)C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c2ccccc2O1 ZINC000224361514 571529956 /nfs/dbraw/zinc/52/99/56/571529956.db2.gz WKKHHWQXXUBFGE-HSZRJFAPSA-N 0 1 513.059 6.262 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1CCCN1CCOCC1 ZINC000224363869 571530563 /nfs/dbraw/zinc/53/05/63/571530563.db2.gz WBBQQNHQHSLAGK-URLMMPGGSA-N 0 1 517.743 5.523 40 0 KKABMN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(Br)cc(Br)c4O)c(=O)n31)c1ccccc1CC2 ZINC000161988230 571532132 /nfs/dbraw/zinc/53/21/32/571532132.db2.gz KNZDPUQHYZBHMX-ITIZVALFSA-N 0 1 624.354 5.558 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)cc(Br)c3O)sc2=N1 ZINC000163465078 571535886 /nfs/dbraw/zinc/53/58/86/571535886.db2.gz VUHSXUYPRFHKSP-RWTNITNYSA-N 0 1 648.417 5.933 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2Cl)cc1C ZINC000223768295 571540993 /nfs/dbraw/zinc/54/09/93/571540993.db2.gz OGHFAZVJJFGFEZ-UHFFFAOYSA-N 0 1 501.048 5.690 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)C)ccc2Cl)c1C ZINC000223768041 571540999 /nfs/dbraw/zinc/54/09/99/571540999.db2.gz RQWNGLXIJOWBDL-UHFFFAOYSA-N 0 1 501.048 5.690 40 0 KKABMN CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2ccccc2O1 ZINC000224423272 571543057 /nfs/dbraw/zinc/54/30/57/571543057.db2.gz CZBXVDPZLOLRKO-DEOSSOPVSA-N 0 1 527.086 6.570 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000197825024 571565061 /nfs/dbraw/zinc/56/50/61/571565061.db2.gz HYRWTEQRIBBILE-UHFFFAOYSA-N 0 1 690.196 5.318 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000197825107 571565065 /nfs/dbraw/zinc/56/50/65/571565065.db2.gz XHSVCNRKENVVOP-UHFFFAOYSA-N 0 1 682.142 6.619 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197826703 571565188 /nfs/dbraw/zinc/56/51/88/571565188.db2.gz BTIVSABOJAIGPL-UHFFFAOYSA-N 0 1 650.562 5.645 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000197965528 571566229 /nfs/dbraw/zinc/56/62/29/571566229.db2.gz RYWZWACWDKJDBL-UHFFFAOYSA-N 0 1 640.065 5.092 40 0 KKABMN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000198294286 571566708 /nfs/dbraw/zinc/56/67/08/571566708.db2.gz WMDMRNDIBKROPB-UHFFFAOYSA-N 0 1 628.732 5.539 40 0 KKABMN Cc1c(C)c(S(=O)(=O)NC(=[NH2+])NCCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(C)c2c1OC(C)(C)CC2 ZINC000208220085 571573493 /nfs/dbraw/zinc/57/34/93/571573493.db2.gz ZZSYLAIWMWFQRW-SSEXGKCCSA-N 0 1 676.836 5.471 40 0 KKABMN Cc1ccc(CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)cc1 ZINC000214512267 571579546 /nfs/dbraw/zinc/57/95/46/571579546.db2.gz LEPLEVZGLKGERF-OVCLIPMQSA-N 0 1 577.181 5.146 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2Cl)cc1C ZINC000223970684 571586052 /nfs/dbraw/zinc/58/60/52/571586052.db2.gz HAOKZBALBSRDDB-UHFFFAOYSA-N 0 1 506.027 5.996 40 0 KKABMN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)cc2)C1 ZINC000215904547 571587187 /nfs/dbraw/zinc/58/71/87/571587187.db2.gz DWJZQPLUHKADRJ-LJQANCHMSA-N 0 1 542.499 5.734 40 0 KKABMN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)cc2)C1 ZINC000215904547 571587188 /nfs/dbraw/zinc/58/71/88/571587188.db2.gz DWJZQPLUHKADRJ-LJQANCHMSA-N 0 1 542.499 5.734 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3Cl)cc2)c(OC)c1 ZINC000215969004 571590072 /nfs/dbraw/zinc/59/00/72/571590072.db2.gz NHODEZZZOSQXPB-UHFFFAOYSA-N 0 1 616.117 5.520 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)n1 ZINC000215994197 571591023 /nfs/dbraw/zinc/59/10/23/571591023.db2.gz GVGALNCVSWJSBV-UHFFFAOYSA-N 0 1 634.567 5.420 40 0 KKABMN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000216246485 571593851 /nfs/dbraw/zinc/59/38/51/571593851.db2.gz NXQVPWHVLMWCHV-UHFFFAOYSA-N 0 1 657.774 5.551 40 0 KKABMN COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC ZINC000216400710 571595764 /nfs/dbraw/zinc/59/57/64/571595764.db2.gz NNVSMGPUERXEMB-UHFFFAOYSA-N 0 1 503.020 5.047 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2cc(Cl)cc(Cl)c2)cc1 ZINC000216449401 571596353 /nfs/dbraw/zinc/59/63/53/571596353.db2.gz XVFPBNIOEJJTLE-UHFFFAOYSA-N 0 1 605.525 5.332 40 0 KKABMN COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cc(C)n(CCCN4CCOCC4)c3C)cc2)cc1 ZINC000224734974 571612337 /nfs/dbraw/zinc/61/23/37/571612337.db2.gz KHUYJZHWYUVLMF-JHOUSYSJSA-N 0 1 597.785 6.200 40 0 KKABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2C)c1C ZINC000224822442 571620382 /nfs/dbraw/zinc/62/03/82/571620382.db2.gz JQTRVXPNTPPWBY-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1CCCN1CCOCC1 ZINC000224983813 571636213 /nfs/dbraw/zinc/63/62/13/571636213.db2.gz RYIRKDOXPRUKNJ-ZWXJPIIXSA-N 0 1 607.268 6.289 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)c(OC)c1 ZINC000225070821 571644050 /nfs/dbraw/zinc/64/40/50/571644050.db2.gz ZWWGHUTZLCJSFP-UHFFFAOYSA-N 0 1 525.808 5.173 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)c(C)c1 ZINC000225623059 571974140 /nfs/dbraw/zinc/97/41/40/571974140.db2.gz OLYVNQGJJBPMND-UHFFFAOYSA-N 0 1 511.094 5.610 40 0 KKABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc32)c(C)n1CCCN1CCOCC1 ZINC000225702834 572033677 /nfs/dbraw/zinc/03/36/77/572033677.db2.gz GGJIDMPMCRDIQV-LQJZCPKCSA-N 0 1 596.801 5.377 40 0 KKABMN O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)s1)c1ccc(Cl)cc1Cl ZINC000225707869 572038184 /nfs/dbraw/zinc/03/81/84/572038184.db2.gz XZHLUPOSSMWXLM-UHFFFAOYSA-N 0 1 572.348 5.616 40 0 KKABMN COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225716913 572044882 /nfs/dbraw/zinc/04/48/82/572044882.db2.gz DRGAYUUTEUKPNA-UHFFFAOYSA-N 0 1 505.017 5.899 40 0 KKABMN COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 ZINC000225751704 572061156 /nfs/dbraw/zinc/06/11/56/572061156.db2.gz ZAQWEFWGRRPHHQ-UHFFFAOYSA-N 0 1 553.061 6.366 40 0 KKABMN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000238950190 572189544 /nfs/dbraw/zinc/18/95/44/572189544.db2.gz WXIZXILJEQMMHV-YARNLLMYSA-N 0 1 680.926 10.498 40 0 KKABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)N1c2ccccc2S[C@H]2C=CC=C[C@H]21 ZINC000408543087 572211727 /nfs/dbraw/zinc/21/17/27/572211727.db2.gz NQTLQWQCQAMNEE-QAPCUYQASA-N 0 1 513.442 5.034 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408543540 572212846 /nfs/dbraw/zinc/21/28/46/572212846.db2.gz FCTZBFRRWARQBV-UHFFFAOYSA-N 0 1 586.489 5.303 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)cc1C ZINC000408544328 572215184 /nfs/dbraw/zinc/21/51/84/572215184.db2.gz GOWZVDQITGKOAA-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2Cl)c1 ZINC000408545307 572218561 /nfs/dbraw/zinc/21/85/61/572218561.db2.gz KDXDDIDVEUIQBT-UHFFFAOYSA-N 0 1 518.466 5.373 40 0 KKABMN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000408545693 572220107 /nfs/dbraw/zinc/22/01/07/572220107.db2.gz MLRBQBSSYAUZLE-QGZVFWFLSA-N 0 1 500.020 5.230 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3)ccc2Cl)c(C)c1 ZINC000408545700 572220551 /nfs/dbraw/zinc/22/05/51/572220551.db2.gz MQVLABAZEOCXOM-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c1C ZINC000408545847 572221079 /nfs/dbraw/zinc/22/10/79/572221079.db2.gz AQYNDRHORHSDQE-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)cc1C ZINC000408546072 572221459 /nfs/dbraw/zinc/22/14/59/572221459.db2.gz QFLKUBJGNBYWEB-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)cc2)c(C)c1 ZINC000408546066 572221620 /nfs/dbraw/zinc/22/16/20/572221620.db2.gz QCBMRVOMMCUSIB-UHFFFAOYSA-N 0 1 535.647 5.157 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c1 ZINC000408546559 572223253 /nfs/dbraw/zinc/22/32/53/572223253.db2.gz FHWGGUNQEDPGII-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c1 ZINC000408546534 572223330 /nfs/dbraw/zinc/22/33/30/572223330.db2.gz UBZACXSLBKOGPC-UHFFFAOYSA-N 0 1 537.106 7.302 40 0 KKABMN 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5.950 40 0 KKABMN COc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)[nH]c2c1 ZINC000408555752 572243314 /nfs/dbraw/zinc/24/33/14/572243314.db2.gz IGJANAXUOPQGOV-UHFFFAOYSA-N 0 1 506.653 5.173 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000408557338 572244875 /nfs/dbraw/zinc/24/48/75/572244875.db2.gz GPAFEKGBMJSSFA-UHFFFAOYSA-N 0 1 577.873 7.501 40 0 KKABMN CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1cccc(Cl)c1 ZINC000408592945 572268915 /nfs/dbraw/zinc/26/89/15/572268915.db2.gz LAWRVAMDIUIUKY-UHFFFAOYSA-N 0 1 533.355 6.464 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408592943 572268926 /nfs/dbraw/zinc/26/89/26/572268926.db2.gz KYVDHEUCTHOBJV-UHFFFAOYSA-N 0 1 511.383 5.072 40 0 KKABMN CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408596208 572270871 /nfs/dbraw/zinc/27/08/71/572270871.db2.gz RQZQHKALWDIFNM-UHFFFAOYSA-N 0 1 533.355 6.464 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc2c1CCC2 ZINC000408609598 572275840 /nfs/dbraw/zinc/27/58/40/572275840.db2.gz PGVPZPZQIXSTAY-UHFFFAOYSA-N 0 1 519.044 5.347 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2Cl)c(C)c1 ZINC000408610372 572276133 /nfs/dbraw/zinc/27/61/33/572276133.db2.gz QJYQXNPVTRRGSV-UHFFFAOYSA-N 0 1 507.011 6.802 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1Cl ZINC000408616154 572278672 /nfs/dbraw/zinc/27/86/72/572278672.db2.gz WPRDYYUUCKEEKA-UHFFFAOYSA-N 0 1 535.025 5.027 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2Cl)c1 ZINC000408617126 572279161 /nfs/dbraw/zinc/27/91/61/572279161.db2.gz HTUGVEJAHOHPDC-UHFFFAOYSA-N 0 1 526.058 5.718 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)sc2c1CCC2 ZINC000408617898 572279771 /nfs/dbraw/zinc/27/97/71/572279771.db2.gz HPHZYCDHIWJFAV-UHFFFAOYSA-N 0 1 533.071 5.737 40 0 KKABMN 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CCc1nc(C)c(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)[nH]1 ZINC000257325911 572318289 /nfs/dbraw/zinc/31/82/89/572318289.db2.gz WUYZUZJOFCBZDC-PMERELPUSA-N 0 1 523.121 5.952 40 0 KKABMN O[C@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000067997814 1069681575 /nfs/dbraw/zinc/68/15/75/1069681575.db2.gz NYNOXQKYMUGVGH-UIOOFZCWSA-N 0 1 690.480 6.467 40 0 KKABMN CCN(CC)CC(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000095116783 1069685680 /nfs/dbraw/zinc/68/56/80/1069685680.db2.gz AHWGRWMRZRWYCP-PMERELPUSA-N 0 1 521.665 5.876 40 0 KKABMN COC(=O)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1O[C@H](C)c1ccccc1C(F)(F)F ZINC000100454616 1069697531 /nfs/dbraw/zinc/69/75/31/1069697531.db2.gz SJGBGTBNLJYMII-GOSISDBHSA-N 0 1 558.626 5.780 40 0 KKABMN O=C(NC1CCCCC1)N1CCN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000105345989 1069714895 /nfs/dbraw/zinc/71/48/95/1069714895.db2.gz ZZAMVSKKJIXYKP-NRFANRHFSA-N 0 1 592.376 5.340 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000408809057 1069741666 /nfs/dbraw/zinc/74/16/66/1069741666.db2.gz GLHAGOPZZCGFJE-XMMPIXPASA-N 0 1 561.849 6.563 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408921185 1070228880 /nfs/dbraw/zinc/22/88/80/1070228880.db2.gz MFKPWEALPWMUEB-GMPUOFRTSA-N 0 1 717.379 5.017 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=N[C@H]1c1cccc(Br)c1 ZINC000408990879 1070356956 /nfs/dbraw/zinc/35/69/56/1070356956.db2.gz ORNOXQWFTUMWJE-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2c(C)cccc2C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408990879 1070356974 /nfs/dbraw/zinc/35/69/74/1070356974.db2.gz ORNOXQWFTUMWJE-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409093624 1070518216 /nfs/dbraw/zinc/51/82/16/1070518216.db2.gz AVPCGQIZJXSMDU-RJFKIUDMSA-N 0 1 779.438 5.180 40 0 KKABMN 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C=C1N=C(SCC(=O)Nc2cc(C)ccc2C)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409333591 1072352633 /nfs/dbraw/zinc/35/26/33/1072352633.db2.gz HZIYRUVRZFIKPR-JOCHJYFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409337757 1072493386 /nfs/dbraw/zinc/49/33/86/1072493386.db2.gz UQVAJGQKBYCNJE-NRFANRHFSA-N 0 1 536.879 5.620 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1CC1CCCCC1 ZINC000409148043 1072644906 /nfs/dbraw/zinc/64/49/06/1072644906.db2.gz OHJNFFPHEMQYST-RIYZIHGNSA-N 0 1 569.202 5.218 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000409372638 1072644958 /nfs/dbraw/zinc/64/49/58/1072644958.db2.gz OCDDIHCNPRDSGO-VWLOTQADSA-N 0 1 527.404 5.909 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000409370368 1072654296 /nfs/dbraw/zinc/65/42/96/1072654296.db2.gz PRUSUYNFQAHGBI-SANMLTNESA-N 0 1 541.431 6.299 40 0 KKABMN CCOc1ccc2ccccc2c1C(c1c(=O)[nH][nH]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409368999 1072661924 /nfs/dbraw/zinc/66/19/24/1072661924.db2.gz WSYJIJOSSDKWSO-UHFFFAOYSA-N 0 1 530.628 7.227 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2Cl)cc1C ZINC000409368482 1072664886 /nfs/dbraw/zinc/66/48/86/1072664886.db2.gz XYVNMCHMFZSFCU-UHFFFAOYSA-N 0 1 540.810 5.615 40 0 KKABMN CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)ccc1Cl ZINC000409162272 1072670573 /nfs/dbraw/zinc/67/05/73/1072670573.db2.gz ZGLLEMXBCBJCST-GIJQJNRQSA-N 0 1 740.741 5.887 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c1 ZINC000409174193 1072723743 /nfs/dbraw/zinc/72/37/43/1072723743.db2.gz TUEBBAIWCKBANJ-YTTGMZPUSA-N 0 1 617.749 5.574 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1C ZINC000409406217 1072760084 /nfs/dbraw/zinc/76/00/84/1072760084.db2.gz AVPSVHVJLYTUKP-UHFFFAOYSA-N 0 1 549.136 7.550 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c(C)c1 ZINC000409412426 1072787610 /nfs/dbraw/zinc/78/76/10/1072787610.db2.gz WQUSSEWZWOHDIZ-NRFANRHFSA-N 0 1 562.091 6.501 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)cc1 ZINC000409412098 1072789961 /nfs/dbraw/zinc/78/99/61/1072789961.db2.gz RCCPILBOMHRARS-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000409412198 1072790684 /nfs/dbraw/zinc/79/06/84/1072790684.db2.gz TWJOWERJZLCRFI-UHFFFAOYSA-N 0 1 500.020 5.150 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc2Cl)cc1C ZINC000409412012 1072791551 /nfs/dbraw/zinc/79/15/51/1072791551.db2.gz PPMKOPBLCRTHQC-UHFFFAOYSA-N 0 1 538.025 5.533 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000409411238 1072796665 /nfs/dbraw/zinc/79/66/65/1072796665.db2.gz VCCCCPRGTPLQHF-UHFFFAOYSA-N 0 1 521.038 6.589 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2Cl)c(C)c1 ZINC000409411196 1072798953 /nfs/dbraw/zinc/79/89/53/1072798953.db2.gz UOPCCMSCDNNFLB-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c1C ZINC000409410681 1072802247 /nfs/dbraw/zinc/80/22/47/1072802247.db2.gz OITOUSUXNULERO-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)cc1C ZINC000409410721 1072802837 /nfs/dbraw/zinc/80/28/37/1072802837.db2.gz OUDDJPMQMVSRJZ-UHFFFAOYSA-N 0 1 548.064 5.940 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1 ZINC000409410495 1072803507 /nfs/dbraw/zinc/80/35/07/1072803507.db2.gz NMFRFNYJRRNHSX-UHFFFAOYSA-N 0 1 509.052 6.853 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c1 ZINC000409409719 1072809369 /nfs/dbraw/zinc/80/93/69/1072809369.db2.gz QMPZAVFXIIVGTN-UHFFFAOYSA-N 0 1 541.456 7.456 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)c1 ZINC000409408341 1072816262 /nfs/dbraw/zinc/81/62/62/1072816262.db2.gz BWQLEHGVMBZEJM-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000409407774 1072819771 /nfs/dbraw/zinc/81/97/71/1072819771.db2.gz HNLUGXIRTRZTAP-UHFFFAOYSA-N 0 1 664.589 5.954 40 0 KKABMN COCc1nc([C@H](NC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)c2ccc(OC)cc2)n[nH]1 ZINC001547139265 1073185522 /nfs/dbraw/zinc/18/55/22/1073185522.db2.gz SRAIVVCOXBAGKZ-IAMSQYCOSA-N 0 1 786.879 6.306 40 0 KKABMN CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374959 551655904 /nfs/dbraw/zinc/65/59/04/551655904.db2.gz HMIDLBSNAUFLKO-VWLOTQADSA-N 0 1 534.636 5.005 40 0 KKABMN Nc1ccc(-c2nc3ccc(Oc4ccc(Oc5ccc6[nH]c(-c7ccc(N)cc7)nc6c5)cc4)cc3[nH]2)cc1 ZINC000003142893 552295297 /nfs/dbraw/zinc/29/52/97/552295297.db2.gz LDGHXXCRHWODHH-UHFFFAOYSA-N 0 1 524.584 7.522 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004244411 552452569 /nfs/dbraw/zinc/45/25/69/552452569.db2.gz WBIXXLDTSAPAAG-UHFFFAOYSA-N 0 1 500.664 6.516 40 0 KKABMN CCC(=O)Oc1ccc([C@H](CN(C)C)OC(=O)C(c2ccccc2)c2ccccc2)cc1OC(=O)CC ZINC000004683491 552471692 /nfs/dbraw/zinc/47/16/92/552471692.db2.gz KDKOLDOPFLIRTB-SANMLTNESA-N 0 1 503.595 5.295 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1C(F)(F)F ZINC000008738479 553130976 /nfs/dbraw/zinc/13/09/76/553130976.db2.gz ZQTYODIVDYYKHV-BXZFAQETSA-N 0 1 532.624 8.844 40 0 KKABMN CC(C)COc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000008835224 553161441 /nfs/dbraw/zinc/16/14/41/553161441.db2.gz BQWIGIFURFVRPQ-UHFFFAOYSA-N 0 1 502.228 5.079 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 ZINC000009015752 553200540 /nfs/dbraw/zinc/20/05/40/553200540.db2.gz MTZZNIYUKBMWAH-VGBJTSDXSA-N 0 1 511.581 5.328 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc2c(c1)OCO2 ZINC000009183626 553216815 /nfs/dbraw/zinc/21/68/15/553216815.db2.gz HDQVYHMMYQXXNP-NXYZESIFSA-N 0 1 508.636 7.554 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1 ZINC000009185813 553217468 /nfs/dbraw/zinc/21/74/68/553217468.db2.gz XWLWNGQSDKWSHQ-YYFJGUCLSA-N 0 1 507.696 7.891 40 0 KKABMN CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000010110999 553328224 /nfs/dbraw/zinc/32/82/24/553328224.db2.gz IWDPYPBQWVZMCV-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN CCc1cc([C@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000012290228 553356705 /nfs/dbraw/zinc/35/67/05/553356705.db2.gz YZKJFDSIHXVWBS-PMERELPUSA-N 0 1 512.694 7.746 40 0 KKABMN O=C(CN1CCC(n2c3ccc(F)cc3nc2C(F)(F)F)CC1)N(C1CCCCC1)C1CCCCC1 ZINC000012640194 553408047 /nfs/dbraw/zinc/40/80/47/553408047.db2.gz WTOLXMYIHYPLFD-UHFFFAOYSA-N 0 1 508.604 6.325 40 0 KKABMN CCc1ccc2[nH]c(=O)c(CN([C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 ZINC000013063706 553443721 /nfs/dbraw/zinc/44/37/21/553443721.db2.gz AWRUFTNWUDGNKJ-NDEPHWFRSA-N 0 1 514.674 5.420 40 0 KKABMN CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000013647868 553480211 /nfs/dbraw/zinc/48/02/11/553480211.db2.gz GFWQOAIQTZZMRQ-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1Br ZINC000013804553 553491547 /nfs/dbraw/zinc/49/15/47/553491547.db2.gz TWXMRUSISZIMHZ-FSSWDIPSSA-N 0 1 513.775 5.162 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(OCC)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000013806518 553491744 /nfs/dbraw/zinc/49/17/44/553491744.db2.gz WZVOTJPLDFAAHD-AWCRTANDSA-N 0 1 530.621 5.714 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(OCC)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013806518 553491747 /nfs/dbraw/zinc/49/17/47/553491747.db2.gz WZVOTJPLDFAAHD-AWCRTANDSA-N 0 1 530.621 5.714 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)cc1C ZINC000014153792 553503584 /nfs/dbraw/zinc/50/35/84/553503584.db2.gz NMHWBPHYGRHVQI-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000014153671 553503651 /nfs/dbraw/zinc/50/36/51/553503651.db2.gz LZWOPVQTBRWJEP-UHFFFAOYSA-N 0 1 509.480 5.766 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2Cl)c1 ZINC000014154011 553503804 /nfs/dbraw/zinc/50/38/04/553503804.db2.gz KBFRGKMABCQKMF-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c(C)c1 ZINC000014154456 553504209 /nfs/dbraw/zinc/50/42/09/553504209.db2.gz KZEVEHVPRFYFFM-UHFFFAOYSA-N 0 1 507.837 6.081 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000014401281 553515386 /nfs/dbraw/zinc/51/53/86/553515386.db2.gz 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CS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)[n+](-c3cc(-c4ccccc4)c([O-])c(-c4ccccc4)c3)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1 ZINC000095550368 553704176 /nfs/dbraw/zinc/70/41/76/553704176.db2.gz NZJAHSCHKKGYDX-UHFFFAOYSA-O 0 1 786.973 8.214 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1C ZINC000022522219 553744337 /nfs/dbraw/zinc/74/43/37/553744337.db2.gz CSKCUHZKAVJQSP-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2)n1 ZINC000022533789 553745829 /nfs/dbraw/zinc/74/58/29/553745829.db2.gz GROXSFSTCRVZIY-UHFFFAOYSA-N 0 1 523.014 5.379 40 0 KKABMN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866280 553763426 /nfs/dbraw/zinc/76/34/26/553763426.db2.gz DFEXSHHTZXYELX-UMSFTDKQSA-N 0 1 603.771 5.915 40 0 KKABMN COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2Cl)N2C=Cc3ccccc3[C@@H]21 ZINC000097956266 553837380 /nfs/dbraw/zinc/83/73/80/553837380.db2.gz XZLDJIMNFYMIEX-KYPHJKQUSA-N 0 1 536.411 5.702 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(Cl)c1Cl ZINC000030751321 553855974 /nfs/dbraw/zinc/85/59/74/553855974.db2.gz XEFAPACYZDIFPL-UHFFFAOYSA-N 0 1 507.439 6.353 40 0 KKABMN COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC ZINC000030752871 553856230 /nfs/dbraw/zinc/85/62/30/553856230.db2.gz IKQSBUGQYOVQHS-UHFFFAOYSA-N 0 1 503.020 5.047 40 0 KKABMN CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000032116673 553865289 /nfs/dbraw/zinc/86/52/89/553865289.db2.gz YUVCTXYRLQCGNG-UHFFFAOYSA-N 0 1 512.385 5.488 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Cl)c2O)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000097972306 553966602 /nfs/dbraw/zinc/96/66/02/553966602.db2.gz WWWZQDBHAYNFDZ-JGZDWKDESA-N 0 1 555.906 5.502 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Cl ZINC000033731511 553970790 /nfs/dbraw/zinc/97/07/90/553970790.db2.gz VLSVIZPXPDCDIV-UHFFFAOYSA-N 0 1 505.039 6.292 40 0 KKABMN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2[C@@H](C3)CN(C)C4)c1OC ZINC000098003564 554055171 /nfs/dbraw/zinc/05/51/71/554055171.db2.gz GBCVQFRXHFMNCA-SVEHJYQDSA-N 0 1 682.814 6.760 40 0 KKABMN CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 ZINC000098209617 554177149 /nfs/dbraw/zinc/17/71/49/554177149.db2.gz DHUJCQOUWQMVCG-UHFFFAOYSA-N 0 1 558.111 5.751 40 0 in-vitro KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000100091530 554211777 /nfs/dbraw/zinc/21/17/77/554211777.db2.gz DDTSTVASUUSCON-HXUWFJFHSA-N 0 1 626.584 5.292 40 0 KKABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC ZINC000038754263 554275938 /nfs/dbraw/zinc/27/59/38/554275938.db2.gz BFLXMXPLIIRHGB-QGZVFWFLSA-N 0 1 503.020 5.266 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)cc2)n1 ZINC000038757092 554277025 /nfs/dbraw/zinc/27/70/25/554277025.db2.gz AFPPPXMNNPTEQX-UHFFFAOYSA-N 0 1 508.987 5.071 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1 ZINC000039759813 554280302 /nfs/dbraw/zinc/28/03/02/554280302.db2.gz FXWRVBXUTIJZQY-UHFFFAOYSA-N 0 1 514.047 5.000 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)c(C)c1 ZINC000039773567 554281080 /nfs/dbraw/zinc/28/10/80/554281080.db2.gz CJWKKBLFUSJBDT-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100309196 554298200 /nfs/dbraw/zinc/29/82/00/554298200.db2.gz GVOCGFXMAXYYQW-UHFFFAOYSA-N 0 1 540.439 5.978 40 0 KKABMN Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100309788 554299348 /nfs/dbraw/zinc/29/93/48/554299348.db2.gz YZBGYTVBENXDSG-UHFFFAOYSA-N 0 1 611.084 6.814 40 0 KKABMN COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310318 554300286 /nfs/dbraw/zinc/30/02/86/554300286.db2.gz LYWWGVPQAGMTLQ-UHFFFAOYSA-N 0 1 577.254 5.861 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc(COc2ccccc2)c1 ZINC000100310776 554300563 /nfs/dbraw/zinc/30/05/63/554300563.db2.gz KATHDSDXAGOQQT-UHFFFAOYSA-N 0 1 536.245 5.623 40 0 KKABMN COc1c(Br)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100311252 554300570 /nfs/dbraw/zinc/30/05/70/554300570.db2.gz ZGYCRIXJJRRZBG-UHFFFAOYSA-N 0 1 597.057 6.749 40 0 KKABMN CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100311760 554301316 /nfs/dbraw/zinc/30/13/16/554301316.db2.gz JUWGFCAEFNFHJM-UHFFFAOYSA-N 0 1 526.412 5.879 40 0 KKABMN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044848237 554304757 /nfs/dbraw/zinc/30/47/57/554304757.db2.gz TWZUXVPVZWFBRF-RUZDIDTESA-N 0 1 504.608 5.754 40 0 KKABMN CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000100426591 554388745 /nfs/dbraw/zinc/38/87/45/554388745.db2.gz NIWLAWAOUAVREA-COKDAFJNSA-N 0 1 602.731 8.745 40 0 KKABMN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1O[C@H](C)CC ZINC000100750238 554465956 /nfs/dbraw/zinc/46/59/56/554465956.db2.gz GFYWSKZRDYFRCN-HHVGTGTNSA-N 0 1 554.687 7.841 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059887446 554468767 /nfs/dbraw/zinc/46/87/67/554468767.db2.gz UBGIKLHAVFFTJZ-UHFFFAOYSA-N 0 1 628.172 5.909 40 0 KKABMN O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000059924306 554475275 /nfs/dbraw/zinc/47/52/75/554475275.db2.gz NXCOHRBHZRYFLY-UHFFFAOYSA-N 0 1 591.498 5.023 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c(C)c1 ZINC000060018152 554489170 /nfs/dbraw/zinc/48/91/70/554489170.db2.gz UQXZUICJFBILRC-UHFFFAOYSA-N 0 1 575.130 7.538 40 0 KKABMN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Cl)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C ZINC000101017985 554561103 /nfs/dbraw/zinc/56/11/03/554561103.db2.gz UJQAGUQZPKZWLP-UHFFFAOYSA-N 0 1 593.909 5.584 40 0 KKABMN Cc1cc2c(c(C)c1)NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@@]12C(=O)Nc1ccccc12 ZINC000101064445 554571749 /nfs/dbraw/zinc/57/17/49/554571749.db2.gz JLEJNNHBBFNPSP-GCDSYTDFSA-N 0 1 556.460 5.081 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101105579 554639988 /nfs/dbraw/zinc/63/99/88/554639988.db2.gz GBNWYUGARAOTQC-PKTNWEFCSA-N 0 1 516.594 5.324 40 0 KKABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101105579 554639991 /nfs/dbraw/zinc/63/99/91/554639991.db2.gz GBNWYUGARAOTQC-PKTNWEFCSA-N 0 1 516.594 5.324 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101123806 554644137 /nfs/dbraw/zinc/64/41/37/554644137.db2.gz DMWNFBDNJMRPTL-DTXPUJKBSA-N 0 1 520.585 5.715 40 0 KKABMN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101123806 554644140 /nfs/dbraw/zinc/64/41/40/554644140.db2.gz DMWNFBDNJMRPTL-DTXPUJKBSA-N 0 1 520.585 5.715 40 0 KKABMN Cc1ccc(C(=O)[C@@H]2C(=C(O)c3ccc(CC(C)C)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102190992 554894138 /nfs/dbraw/zinc/89/41/38/554894138.db2.gz HYIHZOXHVDKUTQ-SMTMOVGSSA-N 0 1 594.755 7.748 40 0 KKABMN CC1=C[C@H]2N(c3ccc(Cl)cc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191393 554894557 /nfs/dbraw/zinc/89/45/57/554894557.db2.gz KXURFAPLYHJJQG-LCNNHFSHSA-N 0 1 581.156 7.517 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)[C@H](C(=O)c2ccc(CC(C)C)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000102191270 554894570 /nfs/dbraw/zinc/89/45/70/554894570.db2.gz BLSQYLSYJNHYJG-RMCTXKKHSA-N 0 1 586.757 7.501 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102546414 554959290 /nfs/dbraw/zinc/95/92/90/554959290.db2.gz QBPQPBWTXZKNEU-KCHLEUMXSA-N 0 1 617.427 5.867 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102557348 554965275 /nfs/dbraw/zinc/96/52/75/554965275.db2.gz GKEDSRMNCNPPAI-FFZMAEAUSA-N 0 1 580.728 7.666 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102559579 554967116 /nfs/dbraw/zinc/96/71/16/554967116.db2.gz XLSAZBIXAVSVIE-GCLYCDDRSA-N 0 1 587.119 7.457 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(Br)cc1 ZINC000102674893 555003537 /nfs/dbraw/zinc/00/35/37/555003537.db2.gz DBRVFEKELYBOMM-UREYCDDHSA-N 0 1 543.523 8.588 40 0 KKABMN CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1C(F)(F)F ZINC000102704764 555013920 /nfs/dbraw/zinc/01/39/20/555013920.db2.gz ZQTYODIVDYYKHV-FKDKLKIHSA-N 0 1 532.624 8.844 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102741758 555030436 /nfs/dbraw/zinc/03/04/36/555030436.db2.gz GBNWYUGARAOTQC-OZNIXHKMSA-N 0 1 516.594 5.324 40 0 KKABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102741758 555030440 /nfs/dbraw/zinc/03/04/40/555030440.db2.gz GBNWYUGARAOTQC-OZNIXHKMSA-N 0 1 516.594 5.324 40 0 KKABMN Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000102766295 555055236 /nfs/dbraw/zinc/05/52/36/555055236.db2.gz YCCPIQFTOOLLBA-SAYYPRSJSA-N 0 1 532.427 5.316 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102869882 555099419 /nfs/dbraw/zinc/09/94/19/555099419.db2.gz QXMRFAOQGSOMCQ-XYIJYTLJSA-N 0 1 575.064 6.513 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102884861 555114829 /nfs/dbraw/zinc/11/48/29/555114829.db2.gz MQTZMIAOJDTZAC-ULNSLHSMSA-N 0 1 585.454 6.088 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102892359 555128659 /nfs/dbraw/zinc/12/86/59/555128659.db2.gz NTYZTCUSRHTOFQ-XAEBNIDXSA-N 0 1 571.073 5.946 40 0 KKABMN CCCCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102893418 555130716 /nfs/dbraw/zinc/13/07/16/555130716.db2.gz PWNHKPOEKRXUKM-VIFXNLTHSA-N 0 1 560.738 7.316 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102896168 555135977 /nfs/dbraw/zinc/13/59/77/555135977.db2.gz RDTKWHJDEOVLTE-KMWKJMJFSA-N 0 1 580.728 7.502 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000103519580 555425349 /nfs/dbraw/zinc/42/53/49/555425349.db2.gz DRZDKYKOOMXBJK-NLVFCZGTSA-N 0 1 570.645 5.950 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000103524920 555427957 /nfs/dbraw/zinc/42/79/57/555427957.db2.gz KMIKRSANLJWQSH-DYKCOLQBSA-N 0 1 534.656 5.982 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21c2ccccc2NC1=O ZINC000103534853 555434802 /nfs/dbraw/zinc/43/48/02/555434802.db2.gz USPDOZISWIZQIT-ZQOCDUSVSA-N 0 1 534.612 5.394 40 0 KKABMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000103536824 555436231 /nfs/dbraw/zinc/43/62/31/555436231.db2.gz FFFLNPZJGHOYDF-FVCFNFBRSA-N 0 1 529.011 6.068 40 0 KKABMN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103546818 555441079 /nfs/dbraw/zinc/44/10/79/555441079.db2.gz NXWDDGDDTWIZOE-JUQCDRLLSA-N 0 1 576.052 5.961 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000103789905 555479583 /nfs/dbraw/zinc/47/95/83/555479583.db2.gz YWLYJMYBXCKLJU-IYMWYRQMSA-N 0 1 575.912 5.043 40 0 KKABMN CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000103995806 571370996 /nfs/dbraw/zinc/37/09/96/571370996.db2.gz ZWGSNCWRHRBMLC-IPBJYNAHSA-N 0 1 558.644 8.963 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c(C)c1 ZINC000222682905 571383954 /nfs/dbraw/zinc/38/39/54/571383954.db2.gz FRCPOZOFYIRLND-KRWDZBQOSA-N 0 1 501.004 5.020 40 0 KKABMN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1 ZINC000104656952 571384213 /nfs/dbraw/zinc/38/42/13/571384213.db2.gz MDYIEBMQTVXIJM-PLQXQRLBSA-N 0 1 535.452 5.340 40 0 KKABMN COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1Cl ZINC000105311130 571396694 /nfs/dbraw/zinc/39/66/94/571396694.db2.gz GCLFSOKHHJZURJ-UHFFFAOYSA-N 0 1 529.037 5.359 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000105311170 571396679 /nfs/dbraw/zinc/39/66/79/571396679.db2.gz GRJSJTVHIAHPLH-UHFFFAOYSA-N 0 1 565.070 6.611 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)cc1C ZINC000106054382 571411210 /nfs/dbraw/zinc/41/12/10/571411210.db2.gz 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WNWFCSLHCQLUBA-UHFFFAOYSA-N 0 1 570.008 6.149 40 0 KKABMN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000108585433 571426374 /nfs/dbraw/zinc/42/63/74/571426374.db2.gz JLOSNCMKRYONFV-UHFFFAOYSA-N 0 1 531.600 5.665 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000108576413 571426385 /nfs/dbraw/zinc/42/63/85/571426385.db2.gz RUEBGLORGRNFGV-UHFFFAOYSA-N 0 1 552.911 6.298 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000108565589 571426394 /nfs/dbraw/zinc/42/63/94/571426394.db2.gz JNFIXASGVXXJAY-UHFFFAOYSA-N 0 1 570.008 6.149 40 0 KKABMN CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1)c1ccc2c(c1)CCCC2 ZINC000223057738 571426828 /nfs/dbraw/zinc/42/68/28/571426828.db2.gz SSXQNXVSWFDSBD-SANMLTNESA-N 0 1 511.087 6.518 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)cc1C ZINC000109137152 571428591 /nfs/dbraw/zinc/42/85/91/571428591.db2.gz 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COc1ccc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1OCCCN1CCCCCC1=O ZINC000585279903 1071037599 /nfs/dbraw/zinc/03/75/99/1071037599.db2.gz HDBJAHFSDMEOJF-UHFFFAOYSA-N 0 1 545.120 5.234 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408926513 1071072118 /nfs/dbraw/zinc/07/21/18/1071072118.db2.gz UIVHOFXCODVTTL-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccccc4)cc3)cc2)c1 ZINC000408927053 1071070719 /nfs/dbraw/zinc/07/07/19/1071070719.db2.gz SJGDTWIFIJOEIS-HKBQPEDESA-N 0 1 603.722 5.531 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc2)c1 ZINC000408925234 1071078746 /nfs/dbraw/zinc/07/87/46/1071078746.db2.gz NVLOPCVMNABFIX-UHFFFAOYSA-N 0 1 569.104 6.703 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000408920587 1071103683 /nfs/dbraw/zinc/10/36/83/1071103683.db2.gz JOSHPPSZMGILOI-UHFFFAOYSA-N 0 1 618.597 6.957 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000408920250 1071106712 /nfs/dbraw/zinc/10/67/12/1071106712.db2.gz CYKZUUGVEJGQLR-UHFFFAOYSA-N 0 1 588.173 7.156 40 0 KKABMN Cc1ccc2nc(Sc3ccc(C=C4NC(=O)N(Cc5ccc(Br)cc5)C4=O)o3)[nH]c2c1 ZINC000408928690 1071178789 /nfs/dbraw/zinc/17/87/89/1071178789.db2.gz DJEWACBJNCFOML-YBFXNURJSA-N 0 1 509.385 5.471 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408693502 1071391087 /nfs/dbraw/zinc/39/10/87/1071391087.db2.gz XPQQRIYRQJPDPE-UHFFFAOYSA-N 0 1 515.031 5.958 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408702875 1071446535 /nfs/dbraw/zinc/44/65/35/1071446535.db2.gz JGWICABCJROQOX-UHFFFAOYSA-N 0 1 515.031 5.814 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCC(C)CC1 ZINC000408714597 1071476113 /nfs/dbraw/zinc/47/61/13/1071476113.db2.gz IXDBTMRFGAIBJH-UHFFFAOYSA-N 0 1 531.099 6.527 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)cc1 ZINC000408711377 1071498864 /nfs/dbraw/zinc/49/88/64/1071498864.db2.gz PRHQKHNZCTXPFF-UHFFFAOYSA-N 0 1 648.590 6.330 40 0 KKABMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000408733532 1071552770 /nfs/dbraw/zinc/55/27/70/1071552770.db2.gz YZGRESDBUGDMAZ-UPWSPCOFSA-N 0 1 639.557 5.897 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408994976 1071554744 /nfs/dbraw/zinc/55/47/44/1071554744.db2.gz KBPDMDMOAKYYJK-LKWZWFHSSA-N 0 1 682.434 6.290 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408734271 1071566533 /nfs/dbraw/zinc/56/65/33/1071566533.db2.gz VZCLQXJSFAPNMN-WNOXZJQASA-N 0 1 807.231 6.280 40 0 KKABMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000408731076 1071583985 /nfs/dbraw/zinc/58/39/85/1071583985.db2.gz ITLGWEUXYPHKPU-ORVZPOCUSA-N 0 1 625.530 5.507 40 0 KKABMN C=C1N=C(SCc2ccc(Br)cc2)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408990952 1071585483 /nfs/dbraw/zinc/58/54/83/1071585483.db2.gz PDYZRCYIFBFJOF-NRFANRHFSA-N 0 1 505.434 5.237 40 0 KKABMN Cc1ccc(C)c(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000408738690 1071608302 /nfs/dbraw/zinc/60/83/02/1071608302.db2.gz UYHGFBDHLJLBHK-QFIPXVFZSA-N 0 1 670.285 5.694 40 0 KKABMN O=C(COC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1)c1ccc(C2CCCCC2)cc1 ZINC000409003287 1071637179 /nfs/dbraw/zinc/63/71/79/1071637179.db2.gz RRBDTRBTPUQZJN-HHHXNRCGSA-N 0 1 767.398 6.913 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1 ZINC000409002054 1071642287 /nfs/dbraw/zinc/64/22/87/1071642287.db2.gz LVBUJVLYBGNAAN-NGYFYKNKSA-N 0 1 776.453 7.545 40 0 KKABMN Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408999490 1071654130 /nfs/dbraw/zinc/65/41/30/1071654130.db2.gz DAAYVJRYVYTCDU-OAQYLSRUSA-N 0 1 690.703 6.039 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408757985 1071709828 /nfs/dbraw/zinc/70/98/28/1071709828.db2.gz FHMDGUUMIJVAKD-WDONWYDGSA-N 0 1 670.379 5.175 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Br)c3O)sc2=N1 ZINC000409034155 1071762874 /nfs/dbraw/zinc/76/28/74/1071762874.db2.gz GZDSZAYSYKHPJS-IOKRJLGCSA-N 0 1 670.807 5.471 40 0 KKABMN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n32)c1 ZINC000408767748 1071808243 /nfs/dbraw/zinc/80/82/43/1071808243.db2.gz GULGYSKEKSONIM-RWTNITNYSA-N 0 1 655.368 5.113 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)cc(Br)c3O)sc2=N1 ZINC000409042406 1071868070 /nfs/dbraw/zinc/86/80/70/1071868070.db2.gz KQEWVOAJVHVAAJ-IOKRJLGCSA-N 0 1 715.258 5.580 40 0 KKABMN Cc1cc(Cl)ccc1NC1NC(=O)/C(=C/c2cc(Br)cc(Br)c2O)S1 ZINC000408803012 1071909919 /nfs/dbraw/zinc/90/99/19/1071909919.db2.gz KJKXYLGMFGZYHJ-UHFFFAOYSA-N 0 1 503.623 5.642 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409090450 1072280241 /nfs/dbraw/zinc/28/02/41/1072280241.db2.gz PNJNVMSUEXPLJZ-NCBZSOBPSA-N 0 1 731.257 5.199 40 0 KKABMN CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)ccc1Cl ZINC000409154873 1072602813 /nfs/dbraw/zinc/60/28/13/1072602813.db2.gz OSEGWOIAULPOTH-FRKPEAEDSA-N 0 1 712.687 5.107 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c(Cl)c1Cl ZINC000409148148 1072643920 /nfs/dbraw/zinc/64/39/20/1072643920.db2.gz XLEVPQXJLGMGLU-UHFFFAOYSA-N 0 1 556.276 5.910 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(CCC(N)=O)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409371957 1072647065 /nfs/dbraw/zinc/64/70/65/1072647065.db2.gz NDPWDTLUMIMUIY-UHFFFAOYSA-N 0 1 546.631 5.505 40 0 KKABMN CCn1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409371454 1072649676 /nfs/dbraw/zinc/64/96/76/1072649676.db2.gz IVVPSNYCXZQIAJ-UHFFFAOYSA-N 0 1 503.606 6.650 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000409370721 1072652830 /nfs/dbraw/zinc/65/28/30/1072652830.db2.gz CSLKVQMCXAEXNW-UHFFFAOYSA-N 0 1 507.011 6.802 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 ZINC000409370389 1072654256 /nfs/dbraw/zinc/65/42/56/1072654256.db2.gz PZIZXLWZBLKBCJ-UHFFFAOYSA-N 0 1 700.431 8.779 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(Cc3cccc4ccccc43)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409369377 1072659255 /nfs/dbraw/zinc/65/92/55/1072659255.db2.gz LKGKBRDHISELLH-UHFFFAOYSA-N 0 1 615.737 8.831 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(Cc3ccccc3C)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409368295 1072664952 /nfs/dbraw/zinc/66/49/52/1072664952.db2.gz RHNLXUODDDCZKL-UHFFFAOYSA-N 0 1 579.704 7.986 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000409173943 1072725518 /nfs/dbraw/zinc/72/55/18/1072725518.db2.gz PWNIQSJLEFMCHX-UHFFFAOYSA-N 0 1 691.569 5.243 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409406708 1072756118 /nfs/dbraw/zinc/75/61/18/1072756118.db2.gz CEEPEHVDSGMPQF-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)cc1 ZINC000409412405 1072787553 /nfs/dbraw/zinc/78/75/53/1072787553.db2.gz WDYWODRTGPBUTM-UHFFFAOYSA-N 0 1 614.145 6.209 40 0 KKABMN Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000409411961 1072790965 /nfs/dbraw/zinc/79/09/65/1072790965.db2.gz OLIHUIIDWDKTBJ-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)cc1 ZINC000409411875 1072792653 /nfs/dbraw/zinc/79/26/53/1072792653.db2.gz MQMYIMWNFDRPBB-UHFFFAOYSA-N 0 1 614.145 6.209 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)cc1C ZINC000409411896 1072792684 /nfs/dbraw/zinc/79/26/84/1072792684.db2.gz NBXBIWYKNFWDIK-UHFFFAOYSA-N 0 1 514.047 5.396 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c(C)c1 ZINC000409411545 1072794530 /nfs/dbraw/zinc/79/45/30/1072794530.db2.gz IXUAYURHERAFRW-UHFFFAOYSA-N 0 1 554.837 5.923 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c1 ZINC000409411211 1072796689 /nfs/dbraw/zinc/79/66/89/1072796689.db2.gz UUYLFGALVRISEW-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c(C)c1 ZINC000409411319 1072797815 /nfs/dbraw/zinc/79/78/15/1072797815.db2.gz FWSRMEURAPAZFX-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)ccc2Cl)cc1 ZINC000409411160 1072799138 /nfs/dbraw/zinc/79/91/38/1072799138.db2.gz DTHDQPYTWQELHK-UHFFFAOYSA-N 0 1 634.961 6.265 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1 ZINC000409410877 1072801699 /nfs/dbraw/zinc/80/16/99/1072801699.db2.gz RSGMAUDYLZFNQP-OAQYLSRUSA-N 0 1 562.091 6.501 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 ZINC000409410521 1072803191 /nfs/dbraw/zinc/80/31/91/1072803191.db2.gz NPCVGXHDMPMKDL-UHFFFAOYSA-N 0 1 606.937 5.169 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c(C)c1 ZINC000409409611 1072809426 /nfs/dbraw/zinc/80/94/26/1072809426.db2.gz IUSQPQMNGXWOKN-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)c(OC)c1 ZINC000409179375 1072809916 /nfs/dbraw/zinc/80/99/16/1072809916.db2.gz MNWGYRXBBOBWCH-JJIBRWJFSA-N 0 1 504.564 5.277 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c1 ZINC000409409418 1072811648 /nfs/dbraw/zinc/81/16/48/1072811648.db2.gz OUNLZSFLYJDUAR-UHFFFAOYSA-N 0 1 535.109 7.241 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c1 ZINC000409409246 1072812009 /nfs/dbraw/zinc/81/20/09/1072812009.db2.gz GJGVKFUJSMPKJI-UHFFFAOYSA-N 0 1 500.020 5.148 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2Cl)c(C)c1 ZINC000409408302 1072816432 /nfs/dbraw/zinc/81/64/32/1072816432.db2.gz BNLNGIGCHYELEQ-UHFFFAOYSA-N 0 1 518.466 5.373 40 0 KKABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000409407842 1072817925 /nfs/dbraw/zinc/81/79/25/1072817925.db2.gz AILCKNBSCIAEAT-UHFFFAOYSA-N 0 1 671.819 5.459 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)ccc1Cl ZINC000409407995 1072818073 /nfs/dbraw/zinc/81/80/73/1072818073.db2.gz BJOKPYCTIFBJOL-UHFFFAOYSA-N 0 1 537.106 7.302 40 0 KKABMN COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(Cc4ccc(Cl)c(F)c4)CC[C@H]3CC2=O)cc1 ZINC001534613314 1073172232 /nfs/dbraw/zinc/17/22/32/1073172232.db2.gz RWDPSYRXROKAMG-JCGRVDTESA-N 0 1 575.165 5.585 40 0 KKABMN COc1cc([C@H](CC(=O)NCc2nc3ccc(C)cc3[nH]2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138838 1073181241 /nfs/dbraw/zinc/18/12/41/1073181241.db2.gz UJRGBLPQEXYPPP-HOFKKMOUSA-N 0 1 699.801 6.629 40 0 KKABMN COc1cc([C@@H](CC(=O)NCc2nc3ccc(C)cc3[nH]2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138841 1073181871 /nfs/dbraw/zinc/18/18/71/1073181871.db2.gz UJRGBLPQEXYPPP-WNCULLNHSA-N 0 1 699.801 6.629 40 0 KKABMN O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Br)c2O)C1=O)Nc1ccc(I)cc1 ZINC000409252936 1073183503 /nfs/dbraw/zinc/18/35/03/1073183503.db2.gz VIONYJJGIOGIFS-NSIKDUERSA-N 0 1 638.075 5.197 40 0 KKABMN COCc1nc([C@H](NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)c2ccc(OC)cc2)n[nH]1 ZINC001547139266 1073185499 /nfs/dbraw/zinc/18/54/99/1073185499.db2.gz SRAIVVCOXBAGKZ-PKHLHXEOSA-N 0 1 786.879 6.306 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000001890364 551726537 /nfs/dbraw/zinc/72/65/37/551726537.db2.gz NHZLMWWVCOLXJE-RMCTXKKHSA-N 0 1 568.673 6.558 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32c2ccccc2)cc1 ZINC000002365790 552103872 /nfs/dbraw/zinc/10/38/72/552103872.db2.gz FNZXIFBKXLEKKS-WWDWLDGVSA-N 0 1 510.977 5.722 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32c2ccccc2)cc1 ZINC000002365790 552103875 /nfs/dbraw/zinc/10/38/75/552103875.db2.gz FNZXIFBKXLEKKS-WWDWLDGVSA-N 0 1 510.977 5.722 40 0 KKABMN CCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1C(=O)OC(C)(C)OC1=O ZINC000003922701 552422471 /nfs/dbraw/zinc/42/24/71/552422471.db2.gz HGLFNRGXRCKGSW-UHFFFAOYSA-N 0 1 634.902 9.118 40 0 in-man KKABMN CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005119221 552494063 /nfs/dbraw/zinc/49/40/63/552494063.db2.gz OXDYVXYZOPLSHL-ZWXJPIIXSA-N 0 1 623.819 5.224 40 0 KKABMN COc1cc2ccnc([C@]3(OC(=O)c4ccccc4)CCN4CCc5cc(OC)c(OC)cc5[C@@H]4C3)c2cc1OC ZINC000005372554 552500085 /nfs/dbraw/zinc/50/00/85/552500085.db2.gz BFWMMRHBHRTHRY-UBOZLPQGSA-N 0 1 554.643 5.715 40 0 KKABMN CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460360 552502542 /nfs/dbraw/zinc/50/25/42/552502542.db2.gz YZYMLQGNRSZFFE-KVXGTOJUSA-N 0 1 626.710 5.571 40 0 KKABMN Cn1c2ccc(S(=O)(=O)Nc3cc4c5c(oc4c4ccccc34)CC[C@H](C(C)(C)C)C5)cc2oc1=O ZINC000006142834 552544178 /nfs/dbraw/zinc/54/41/78/552544178.db2.gz VHMNXDOKZWYXKJ-INIZCTEOSA-N 0 1 504.608 5.983 40 0 KKABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)cc1 ZINC000006250855 552575549 /nfs/dbraw/zinc/57/55/49/552575549.db2.gz HHBUTYKSWMVZHA-JHOBJCJYSA-N 0 1 597.759 5.338 40 0 KKABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)cc1 ZINC000006250855 552575551 /nfs/dbraw/zinc/57/55/51/552575551.db2.gz HHBUTYKSWMVZHA-JHOBJCJYSA-N 0 1 597.759 5.338 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000009010080 553199718 /nfs/dbraw/zinc/19/97/18/553199718.db2.gz XHVBRGNDWWRRBB-CBTPHDETSA-N 0 1 532.684 6.536 40 0 KKABMN COc1cccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000009013207 553200117 /nfs/dbraw/zinc/20/01/17/553200117.db2.gz NZRGXNYNQIZRMS-YDCVZUCISA-N 0 1 506.602 5.284 40 0 KKABMN Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000009015635 553200347 /nfs/dbraw/zinc/20/03/47/553200347.db2.gz ITEQSXGFUXVWLH-UPVLHCIQSA-N 0 1 516.622 5.913 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 ZINC000009015753 553200566 /nfs/dbraw/zinc/20/05/66/553200566.db2.gz MTZZNIYUKBMWAH-UHLQNUQBSA-N 0 1 511.581 5.328 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063425 553205520 /nfs/dbraw/zinc/20/55/20/553205520.db2.gz VZVXBWHEHLFZDX-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CCN(Cc2ccccc2F)CC1 ZINC000009063519 553205554 /nfs/dbraw/zinc/20/55/54/553205554.db2.gz XUUNHJZSWNCNPR-UHFFFAOYSA-N 0 1 502.011 5.131 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063517 553205599 /nfs/dbraw/zinc/20/55/99/553205599.db2.gz AMJSFCURGPHVAY-UHFFFAOYSA-N 0 1 502.011 5.131 40 0 KKABMN CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(c3ccccc3NC2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009089595 553209137 /nfs/dbraw/zinc/20/91/37/553209137.db2.gz GURBPAKAZJMRTE-YDCVZUCISA-N 0 1 520.585 5.004 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)C(=C(O)c1ccccc1F)[C@]21C(=O)Nc2ccccc21 ZINC000009109304 553209933 /nfs/dbraw/zinc/20/99/33/553209933.db2.gz FXNTZKVFCSKVPN-QAZWXMQQSA-N 0 1 508.593 5.804 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc2c(c1)OCO2 ZINC000009183624 553216877 /nfs/dbraw/zinc/21/68/77/553216877.db2.gz HDQVYHMMYQXXNP-LSDVAIQYSA-N 0 1 508.636 7.554 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](Nc1ccccc1)c1ccccc1 ZINC000009185718 553217408 /nfs/dbraw/zinc/21/74/08/553217408.db2.gz FFUPVAVSKPBUPS-UZJFQDKYSA-N 0 1 539.741 9.945 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](Nc1ccccc1)c1ccccc1 ZINC000009185720 553217439 /nfs/dbraw/zinc/21/74/39/553217439.db2.gz FFUPVAVSKPBUPS-GCOOOLPTSA-N 0 1 539.741 9.945 40 0 KKABMN COc1ccc([C@H](O)[P@@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1OC ZINC000012139877 553352100 /nfs/dbraw/zinc/35/21/00/553352100.db2.gz MRXXEVAMHJFKHQ-KELFBJGFSA-N 0 1 524.679 7.843 40 0 KKABMN Cc1[nH]c2ccccc2c1[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000013759230 553488600 /nfs/dbraw/zinc/48/86/00/553488600.db2.gz ZNEGYHPAXNBYEZ-HJOGWXRNSA-N 0 1 502.368 5.290 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000013776133 553490003 /nfs/dbraw/zinc/49/00/03/553490003.db2.gz SGYNSRYDTADTRE-KCHLEUMXSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013776133 553490006 /nfs/dbraw/zinc/49/00/06/553490006.db2.gz SGYNSRYDTADTRE-KCHLEUMXSA-N 0 1 516.594 5.324 40 0 KKABMN CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000014153818 553503626 /nfs/dbraw/zinc/50/36/26/553503626.db2.gz NNSXMEQIZDKTJV-KRWDZBQOSA-N 0 1 514.047 5.538 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)cc1C ZINC000014154039 553503988 /nfs/dbraw/zinc/50/39/88/553503988.db2.gz NKSMRDDBZCDOMH-UHFFFAOYSA-N 0 1 507.837 6.081 40 0 KKABMN O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)cc(Cl)c1O ZINC000014275218 553508158 /nfs/dbraw/zinc/50/81/58/553508158.db2.gz ZRCJOGOZRFHDFV-DUXPYHPUSA-N 0 1 502.206 6.792 40 0 KKABMN CN1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 ZINC000014277241 553510069 /nfs/dbraw/zinc/51/00/69/553510069.db2.gz MMVQGARTUJPXRU-DHZHZOJOSA-N 0 1 515.466 5.532 40 0 KKABMN CCOC(=O)C1CCN([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(OC)cc2)CC1 ZINC000015441036 553533307 /nfs/dbraw/zinc/53/33/07/553533307.db2.gz RYBZQSSVKQIOAF-SANMLTNESA-N 0 1 506.668 5.990 40 0 KKABMN CCOC(=O)C1CCN([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)c2ccc(OCC)cc2)CC1 ZINC000015441064 553533314 /nfs/dbraw/zinc/53/33/14/553533314.db2.gz ALFZDKGXOQKKCE-HHHXNRCGSA-N 0 1 520.695 6.380 40 0 KKABMN CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1Cl ZINC000016688674 553573179 /nfs/dbraw/zinc/57/31/79/553573179.db2.gz SPQDYJHWEYVTTI-UHFFFAOYSA-N 0 1 504.808 6.099 40 0 KKABMN COC(=O)C(=C(O)C(=O)Nc1ccc(C)cc1C)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000073242322 553652324 /nfs/dbraw/zinc/65/23/24/553652324.db2.gz DCRXTSKMUJEZLD-MHZLTWQESA-N 0 1 550.640 5.744 40 0 KKABMN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020455885 553652932 /nfs/dbraw/zinc/65/29/32/553652932.db2.gz UHMYXOZKERBFIH-RUZDIDTESA-N 0 1 520.607 5.454 40 0 KKABMN Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2ccccc2)cc1 ZINC000020456140 553653234 /nfs/dbraw/zinc/65/32/34/553653234.db2.gz QKVQGJINTCIUJD-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000020492245 553665511 /nfs/dbraw/zinc/66/55/11/553665511.db2.gz ZVVUVWFPIPDDJJ-OAQYLSRUSA-N 0 1 507.656 5.289 40 0 KKABMN CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020048285 553670424 /nfs/dbraw/zinc/67/04/24/553670424.db2.gz MTDQMEIILVPXEB-HSZRJFAPSA-N 0 1 521.060 5.667 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)c1 ZINC000020061053 553674004 /nfs/dbraw/zinc/67/40/04/553674004.db2.gz QBOCIBBIJXZAAY-UHFFFAOYSA-N 0 1 507.033 5.030 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c(Cl)c1 ZINC000022512986 553743313 /nfs/dbraw/zinc/74/33/13/553743313.db2.gz VIMJYKRHXVGGRS-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN COc1ccc(C(=O)[C@@H]([C@@H](c2ccccc2)N2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000022593912 553747859 /nfs/dbraw/zinc/74/78/59/553747859.db2.gz JKRLPKPFJZYJAE-CZNDPXEESA-N 0 1 502.658 6.104 40 0 KKABMN O=C(NCCCN1CCN(CCCNC(=O)Nc2cccc3ccccc32)CC1)Nc1cccc2ccccc21 ZINC000022864058 553763225 /nfs/dbraw/zinc/76/32/25/553763225.db2.gz JLVXZOXKBTUPCY-UHFFFAOYSA-N 0 1 538.696 5.334 40 0 KKABMN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869252 553764522 /nfs/dbraw/zinc/76/45/22/553764522.db2.gz MSTIBCLKTAUYBS-YTTGMZPUSA-N 0 1 575.717 5.135 40 0 KKABMN Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c12 ZINC000022872877 553766058 /nfs/dbraw/zinc/76/60/58/553766058.db2.gz HYVWHPZBJZMUCH-JGCGQSQUSA-N 0 1 559.718 5.435 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000097954684 553824719 /nfs/dbraw/zinc/82/47/19/553824719.db2.gz AZTWLJFHYAFNLG-QKDODKLFSA-N 0 1 524.960 5.610 40 0 KKABMN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000097954881 553826386 /nfs/dbraw/zinc/82/63/86/553826386.db2.gz KWKZEBNITZMECM-CHQNGUEUSA-N 0 1 534.612 6.024 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21C(C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000097955170 553829537 /nfs/dbraw/zinc/82/95/37/553829537.db2.gz JRJCDJXJYQTVKJ-NUVJPRFLSA-N 0 1 532.427 5.316 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)cc1 ZINC000030848999 553857692 /nfs/dbraw/zinc/85/76/92/553857692.db2.gz OETHPRHACLXUMN-MHZLTWQESA-N 0 1 505.039 6.277 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000032116648 553864972 /nfs/dbraw/zinc/86/49/72/553864972.db2.gz SVTTWKVIFBIRMB-UHFFFAOYSA-N 0 1 509.743 7.129 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2ccccc2)cc1 ZINC000032116589 553865018 /nfs/dbraw/zinc/86/50/18/553865018.db2.gz PQPPDZIGJGRBGB-UHFFFAOYSA-N 0 1 506.219 5.711 40 0 KKABMN CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116678 553865269 /nfs/dbraw/zinc/86/52/69/553865269.db2.gz LAGSZEBKMIDXCW-SNVBAGLBSA-N 0 1 502.228 5.221 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000100095857 554216565 /nfs/dbraw/zinc/21/65/65/554216565.db2.gz XNTNQHYVZDFVBR-LJQANCHMSA-N 0 1 626.584 5.292 40 0 KKABMN CCOC(=O)[C@]1(C=C(O)c2ccc(Cl)cc2)C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](CC)C(=O)c1ccccc1 ZINC000100130050 554225826 /nfs/dbraw/zinc/22/58/26/554225826.db2.gz HFWUKLXEBJDHNV-ODTCIBSJSA-N 0 1 597.889 6.837 40 0 KKABMN CC(C)C[C@H]1N[C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100178237 554241165 /nfs/dbraw/zinc/24/11/65/554241165.db2.gz SXAGVEHGYUSQRE-ZNGHFDKBSA-N 0 1 562.497 5.555 40 0 KKABMN C[C@@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)[N@@H+]1[C@@H]2CC[C@H]1CC(C(=O)[O-])C2 ZINC000100188162 554243606 /nfs/dbraw/zinc/24/36/06/554243606.db2.gz PZASAAIJIFDWSB-ROYMVYCGSA-N 0 1 543.548 7.747 40 0 KKABMN C[C@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)[N@@H+]1[C@@H]2CC[C@H]1CC(C(=O)[O-])C2 ZINC000100188164 554243636 /nfs/dbraw/zinc/24/36/36/554243636.db2.gz PZASAAIJIFDWSB-VYAXWDCSSA-N 0 1 543.548 7.747 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)ccc4C)cc3)CC2)cc1 ZINC000039745577 554279923 /nfs/dbraw/zinc/27/99/23/554279923.db2.gz CQBXWMDLDSMBHP-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccccc2)cc1 ZINC000100308751 554297611 /nfs/dbraw/zinc/29/76/11/554297611.db2.gz GLELVDHQKRTKPO-UHFFFAOYSA-N 0 1 544.430 6.757 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(COc2ccccc2)cc1 ZINC000100309435 554298427 /nfs/dbraw/zinc/29/84/27/554298427.db2.gz YXRXLNFBSKFZNI-UHFFFAOYSA-N 0 1 536.245 5.623 40 0 KKABMN Cc1cc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc(C)c1Cl ZINC000100310259 554300339 /nfs/dbraw/zinc/30/03/39/554300339.db2.gz BCOTUIRLJFPVDZ-UHFFFAOYSA-N 0 1 560.857 6.125 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000100311639 554300968 /nfs/dbraw/zinc/30/09/68/554300968.db2.gz KYSFZJUBKMLQBM-UHFFFAOYSA-N 0 1 554.194 7.238 40 0 KKABMN O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000100311692 554301007 /nfs/dbraw/zinc/30/10/07/554301007.db2.gz MOUOJHKFXTVVPF-DUXPYHPUSA-N 0 1 525.049 5.750 40 0 KKABMN CC[C@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000044844021 554304087 /nfs/dbraw/zinc/30/40/87/554304087.db2.gz CHXNPOAQNQELGH-VWLOTQADSA-N 0 1 520.607 5.454 40 0 KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000044903714 554309365 /nfs/dbraw/zinc/30/93/65/554309365.db2.gz GDZDLFYXLHJNCA-UHFFFAOYSA-N 0 1 512.075 5.933 40 0 KKABMN COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3N(C)CC2 ZINC000057681178 554364295 /nfs/dbraw/zinc/36/42/95/554364295.db2.gz LFFQVHXIFJLJSP-WUFINQPMSA-N 0 1 594.708 6.556 40 0 in-vitro KKABMN CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(C)=O ZINC000100426567 554388729 /nfs/dbraw/zinc/38/87/29/554388729.db2.gz NDFQGAPAMMDGMJ-MZBSPYNJSA-N 0 1 540.660 7.451 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059882468 554458496 /nfs/dbraw/zinc/45/84/96/554458496.db2.gz QPYCGPIOBMLYTC-UHFFFAOYSA-N 0 1 597.690 5.086 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000059883059 554459620 /nfs/dbraw/zinc/45/96/20/554459620.db2.gz KSLVMXMCJGRVJA-UHFFFAOYSA-N 0 1 623.753 5.264 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2cccc(Br)c2)cc1 ZINC000059885646 554464994 /nfs/dbraw/zinc/46/49/94/554464994.db2.gz HSWRRTJCGHFNLE-UHFFFAOYSA-N 0 1 535.485 5.439 40 0 KKABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000059888968 554472143 /nfs/dbraw/zinc/47/21/43/554472143.db2.gz PQUKDWRQCAZLHQ-UHFFFAOYSA-N 0 1 623.753 5.346 40 0 KKABMN C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)cc2)C1 ZINC000060028168 554490751 /nfs/dbraw/zinc/49/07/51/554490751.db2.gz CQXKZDYHZTYQPP-SFHVURJKSA-N 0 1 532.493 6.278 40 0 KKABMN C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)cc2)C1 ZINC000060028168 554490756 /nfs/dbraw/zinc/49/07/56/554490756.db2.gz CQXKZDYHZTYQPP-SFHVURJKSA-N 0 1 532.493 6.278 40 0 KKABMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)ccc1N1CCCCC1 ZINC000100920057 554521065 /nfs/dbraw/zinc/52/10/65/554521065.db2.gz MWNJOSWXUUIXIF-WDYNHAJCSA-N 0 1 539.698 5.210 40 0 KKABMN Cc1ccc(S[C@@]2(CN3CCCCC3)COc3c(Br)cc(Br)cc3C2=O)cc1 ZINC000100954822 554538980 /nfs/dbraw/zinc/53/89/80/554538980.db2.gz QYFIVAQGGQYEBW-QFIPXVFZSA-N 0 1 525.306 6.112 40 0 KKABMN CC(C)(C)C(=O)[C@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101064381 554571413 /nfs/dbraw/zinc/57/14/13/554571413.db2.gz CHJHJUPTLFDOAO-YSRRZRNESA-N 0 1 555.472 6.038 40 0 KKABMN Nc1c(-c2nc3ccccc3s2)c(Cc2nc3ccccc3s2)nc(N2CCOCC2)c1-c1nc2ccccc2s1 ZINC000101658973 554820569 /nfs/dbraw/zinc/82/05/69/554820569.db2.gz WAKPGFMGGMMISP-UHFFFAOYSA-N 0 1 592.775 7.254 40 0 KKABMN COc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3C(=O)c3ccccc3Cl)[nH]c2c1 ZINC000101659209 554821040 /nfs/dbraw/zinc/82/10/40/554821040.db2.gz QYEUXSRIWMZULY-UHFFFAOYSA-N 0 1 530.831 5.949 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21c2ccccc2NC1=O ZINC000102191410 554894654 /nfs/dbraw/zinc/89/46/54/554894654.db2.gz SDVIFERUKJDMKH-REYBDAFNSA-N 0 1 546.711 6.864 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](NCc1ccccc1)c1ccccc1 ZINC000102410443 554923270 /nfs/dbraw/zinc/92/32/70/554923270.db2.gz CSMVTMSJSPXXCQ-BNCOHWGESA-N 0 1 553.768 9.623 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000102553911 554963474 /nfs/dbraw/zinc/96/34/74/554963474.db2.gz LDEGROAVJRFWPN-IDSQFFPFSA-N 0 1 551.067 6.648 40 0 KKABMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102554031 554963526 /nfs/dbraw/zinc/96/35/26/554963526.db2.gz NHINCRXLCFMLQI-JCUDBWTNSA-N 0 1 561.037 6.205 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102557450 554965227 /nfs/dbraw/zinc/96/52/27/554965227.db2.gz IZNQXJDTNLMEAP-ZALLFBGUSA-N 0 1 559.065 6.813 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102559517 554966867 /nfs/dbraw/zinc/96/68/67/554966867.db2.gz SNCHPGRCAVKONL-ULNSLHSMSA-N 0 1 619.899 6.741 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000102561220 554968278 /nfs/dbraw/zinc/96/82/78/554968278.db2.gz RJVSPADDYRLXHJ-GIWBLDEGSA-N 0 1 588.252 5.367 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21C(C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000102765329 555054725 /nfs/dbraw/zinc/05/47/25/555054725.db2.gz JRJCDJXJYQTVKJ-LKFSIGMXSA-N 0 1 532.427 5.316 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102867394 555097038 /nfs/dbraw/zinc/09/70/38/555097038.db2.gz PRZYEIBVGKCEPV-HPNWTYDNSA-N 0 1 561.037 6.205 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N23)c1 ZINC000102870135 555100061 /nfs/dbraw/zinc/10/00/61/555100061.db2.gz DEQTWKLIPPVCOZ-IEMSDXTESA-N 0 1 558.609 6.081 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc3c(c1)OCO3)[C@@]21C(=O)Nc2ccccc21 ZINC000102886072 555116381 /nfs/dbraw/zinc/11/63/81/555116381.db2.gz FPLRWFVCYHKRFR-HKFRAXQBSA-N 0 1 560.631 5.723 40 0 KKABMN Cc1ccc(C(=O)[C@@H]2C(=C(O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N32)cc1 ZINC000102887759 555120113 /nfs/dbraw/zinc/12/01/13/555120113.db2.gz WTVQPCPUGQEZOF-CWDXJPQLSA-N 0 1 573.092 7.203 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102888766 555122071 /nfs/dbraw/zinc/12/20/71/555122071.db2.gz AKQDAIATEXOWTH-QJYBTNCXSA-N 0 1 567.129 7.271 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC ZINC000102890094 555125025 /nfs/dbraw/zinc/12/50/25/555125025.db2.gz KCTHGZUOXIIMGF-ZHRVGFPISA-N 0 1 564.682 5.991 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000102891761 555127745 /nfs/dbraw/zinc/12/77/45/555127745.db2.gz WSAKJUCXDCNCCF-GPXNEJASSA-N 0 1 557.828 5.566 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000102891766 555127826 /nfs/dbraw/zinc/12/78/26/555127826.db2.gz WSAKJUCXDCNCCF-FIXSFTCYSA-N 0 1 557.828 5.566 40 0 KKABMN CCCCCc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102893096 555129851 /nfs/dbraw/zinc/12/98/51/555129851.db2.gz CMMYHEXUPJBYIO-GCLYCDDRSA-N 0 1 586.757 7.727 40 0 KKABMN CCCCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102893809 555131565 /nfs/dbraw/zinc/13/15/65/555131565.db2.gz KMNZWHXZMZQCLV-NOXXQZGOSA-N 0 1 574.765 7.706 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)C(=C(O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21 ZINC000102894595 555132827 /nfs/dbraw/zinc/13/28/27/555132827.db2.gz BWEQFPMJXCVAOS-QAZWXMQQSA-N 0 1 559.493 6.972 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102894613 555132885 /nfs/dbraw/zinc/13/28/85/555132885.db2.gz MRBCRXCYBAFLPE-QNNAYCHJSA-N 0 1 551.067 6.566 40 0 KKABMN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000102894840 555133264 /nfs/dbraw/zinc/13/32/64/555133264.db2.gz PJICONYPPBJKPV-NBJHOTSESA-N 0 1 565.094 6.956 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000103513307 555422763 /nfs/dbraw/zinc/42/27/63/555422763.db2.gz FNDYDIKFWGWYQF-LUYUGSQRSA-N 0 1 536.628 5.292 40 0 KKABMN COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)cc1 ZINC000103520996 555426161 /nfs/dbraw/zinc/42/61/61/555426161.db2.gz ATZUGKXQINDWCH-FJLMOIIKSA-N 0 1 570.645 5.950 40 0 KKABMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000103522833 555427323 /nfs/dbraw/zinc/42/73/23/555427323.db2.gz AOQJUWHDEYTHRR-FVCFNFBRSA-N 0 1 545.466 6.582 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103538055 555437146 /nfs/dbraw/zinc/43/71/46/555437146.db2.gz PXTUMZQKCCHTGO-HPNWTYDNSA-N 0 1 526.592 5.551 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1Cl)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000103538170 555437179 /nfs/dbraw/zinc/43/71/79/555437179.db2.gz DLYNJURBUZENLF-NAQGONTDSA-N 0 1 534.999 6.179 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000103544070 555439613 /nfs/dbraw/zinc/43/96/13/555439613.db2.gz XKCBLYFUOBLWCL-RAESKKBESA-N 0 1 556.618 5.560 40 0 KKABMN COc1ccc([C@H]2C=C(Nc3cccc(-c4ccccc4)c3)C(=O)N2c2cccc(-c3ccccc3)c2)cc1 ZINC000103753637 555468390 /nfs/dbraw/zinc/46/83/90/555468390.db2.gz NBKZKYIBPNRJFJ-UUWRZZSWSA-N 0 1 508.621 8.113 40 0 KKABMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4COC(=O)Nc3cccc(C(F)(F)F)c3)n(C)n2)cc1 ZINC000008635875 560106854 /nfs/dbraw/zinc/10/68/54/560106854.db2.gz ZMCIAGWXICINDM-ZEYPLWLESA-N 0 1 514.548 5.541 40 0 biogenic,in-vitro KKABMN COc1ccc(C(=O)N2c3ccccc3N=C3C[C@@H](c4ccc(C(C)(C)C)cc4)CC(=O)C3[C@@H]2c2ccccc2Cl)cc1 ZINC000104609273 571381661 /nfs/dbraw/zinc/38/16/61/571381661.db2.gz FZLDYRQSOPJKQI-FEERPNRMSA-N 0 1 591.151 9.510 40 0 KKABMN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(Br)cc(Cl)c4O)c(=O)n31)c1ccccc1CC2 ZINC000104655061 571383551 /nfs/dbraw/zinc/38/35/51/571383551.db2.gz FRMAHLQSBAJDLN-ITIZVALFSA-N 0 1 579.903 5.449 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1 ZINC000222683059 571383947 /nfs/dbraw/zinc/38/39/47/571383947.db2.gz YKXBRYJTTSGHSN-KRWDZBQOSA-N 0 1 501.004 5.020 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c(C)c1 ZINC000105282746 571392556 /nfs/dbraw/zinc/39/25/56/571392556.db2.gz YOPDNADZLUACCO-UHFFFAOYSA-N 0 1 541.456 7.456 40 0 KKABMN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000105311156 571396610 /nfs/dbraw/zinc/39/66/10/571396610.db2.gz CPVHZOFGWKDRHQ-UHFFFAOYSA-N 0 1 553.070 5.124 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)c1C ZINC000106576557 571413023 /nfs/dbraw/zinc/41/30/23/571413023.db2.gz XJOBYDIYWGLIAJ-UHFFFAOYSA-N 0 1 554.837 5.923 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1OC ZINC000108527680 571426080 /nfs/dbraw/zinc/42/60/80/571426080.db2.gz MHPLKBKOKHSDOG-UHFFFAOYSA-N 0 1 536.072 5.180 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000108576333 571426378 /nfs/dbraw/zinc/42/63/78/571426378.db2.gz PEKPOOAZSRUBOT-UHFFFAOYSA-N 0 1 552.911 6.298 40 0 KKABMN CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 ZINC000109601374 571429552 /nfs/dbraw/zinc/42/95/52/571429552.db2.gz WQEVXFHTYFYTKT-UHFFFAOYSA-N 0 1 550.102 5.040 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)c(C)c1 ZINC000109645779 571429676 /nfs/dbraw/zinc/42/96/76/571429676.db2.gz YSHJEKBVNBDREP-UHFFFAOYSA-N 0 1 588.082 5.950 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2Cl)c1 ZINC000109740251 571429998 /nfs/dbraw/zinc/42/99/98/571429998.db2.gz FUBZHVRTQGBADM-UHFFFAOYSA-N 0 1 574.146 6.305 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)cc2)cc1 ZINC000110282712 571431025 /nfs/dbraw/zinc/43/10/25/571431025.db2.gz MTEVFJYEZUFDKZ-UHFFFAOYSA-N 0 1 600.118 5.819 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c1 ZINC000110385507 571431256 /nfs/dbraw/zinc/43/12/56/571431256.db2.gz MHYZVUJMQMSEFE-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)c1 ZINC000110433636 571431341 /nfs/dbraw/zinc/43/13/41/571431341.db2.gz WILOYTOOFSNULP-UHFFFAOYSA-N 0 1 537.106 7.302 40 0 KKABMN COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 ZINC000223178893 571441386 /nfs/dbraw/zinc/44/13/86/571441386.db2.gz QVFQDSXXXQRQSP-KRWDZBQOSA-N 0 1 503.020 5.266 40 0 KKABMN COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1C(C)C ZINC000223303357 571457900 /nfs/dbraw/zinc/45/79/00/571457900.db2.gz ROOXWBSEORDAOG-HXUWFJFHSA-N 0 1 529.102 6.689 40 0 KKABMN COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C(C)C ZINC000223302989 571457905 /nfs/dbraw/zinc/45/79/05/571457905.db2.gz MJLKHDQJHYSOLK-FQEVSTJZSA-N 0 1 529.102 6.689 40 0 KKABMN COc1ccc(CSc2nn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c(=O)[nH]c2=S)cc1 ZINC000150393869 571475327 /nfs/dbraw/zinc/47/53/27/571475327.db2.gz YJQRQSLEOXQZQR-CFNUTJGKSA-N 0 1 725.801 5.807 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1cccc2ccccc21 ZINC000150415240 571485330 /nfs/dbraw/zinc/48/53/30/571485330.db2.gz RFBAPJDQWJIXGY-VCHYOVAHSA-N 0 1 613.214 5.991 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)nc2c1 ZINC000150424965 571489487 /nfs/dbraw/zinc/48/94/87/571489487.db2.gz HVLDVXZJLFFUDN-ZUEXCUANSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)cc3C)NC(=O)c3ccccc3)nc2c1 ZINC000150424965 571489489 /nfs/dbraw/zinc/48/94/89/571489489.db2.gz HVLDVXZJLFFUDN-ZUEXCUANSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2nc(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)[nH]c2c1 ZINC000150424965 571489491 /nfs/dbraw/zinc/48/94/91/571489491.db2.gz HVLDVXZJLFFUDN-ZUEXCUANSA-N 0 1 642.763 8.221 40 0 KKABMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(I)c(O)c(I)c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000150430172 571493104 /nfs/dbraw/zinc/49/31/04/571493104.db2.gz ZYVNEXHZOHFLIL-DJTCXORXSA-N 0 1 748.380 5.251 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c(OC)c1 ZINC000150435303 571495239 /nfs/dbraw/zinc/49/52/39/571495239.db2.gz NBEVCTFXYSLZJH-UHFFFAOYSA-N 0 1 676.169 5.009 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150440690 571498065 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/nfs/dbraw/zinc/52/99/90/571529990.db2.gz WKKHHWQXXUBFGE-QHCPKHFHSA-N 0 1 513.059 6.262 40 0 KKABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)c(C)n1CCCN1CCOCC1 ZINC000224363784 571530533 /nfs/dbraw/zinc/53/05/33/571530533.db2.gz WBBQQNHQHSLAGK-FQLXRVMXSA-N 0 1 517.743 5.523 40 0 KKABMN COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 ZINC000223735416 571535343 /nfs/dbraw/zinc/53/53/43/571535343.db2.gz OEASDEZDZUMTSP-UHFFFAOYSA-N 0 1 521.060 6.258 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000197826525 571565241 /nfs/dbraw/zinc/56/52/41/571565241.db2.gz RHOCCIPWFTWRGS-UHFFFAOYSA-N 0 1 698.141 6.319 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000197829431 571565473 /nfs/dbraw/zinc/56/54/73/571565473.db2.gz VZRVDQVOCKHTLQ-UHFFFAOYSA-N 0 1 674.595 5.410 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000197987115 571566406 /nfs/dbraw/zinc/56/64/06/571566406.db2.gz JNOZQRSBSIBGLZ-UHFFFAOYSA-N 0 1 639.077 5.697 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4Cl)S(C)(=O)=O)cc3)cc2)c1 ZINC000198311869 571566904 /nfs/dbraw/zinc/56/69/04/571566904.db2.gz OMMCYTACBSPIDM-UHFFFAOYSA-N 0 1 630.144 5.377 40 0 KKABMN Cc1cccc(CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)c1 ZINC000214580912 571579521 /nfs/dbraw/zinc/57/95/21/571579521.db2.gz PRFCCBAKWXVNDY-OVCLIPMQSA-N 0 1 577.181 5.146 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2Cl)c1 ZINC000223968460 571585602 /nfs/dbraw/zinc/58/56/02/571585602.db2.gz FVACRCXLOVBDFQ-UHFFFAOYSA-N 0 1 506.027 5.996 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000215908167 571587166 /nfs/dbraw/zinc/58/71/66/571587166.db2.gz BZBHCQSVPRJXRL-UHFFFAOYSA-N 0 1 627.748 5.542 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c(C)c1 ZINC000215921859 571587687 /nfs/dbraw/zinc/58/76/87/571587687.db2.gz SCPJTMHREDUXMF-UHFFFAOYSA-N 0 1 590.145 7.560 40 0 KKABMN Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000215964839 571589908 /nfs/dbraw/zinc/58/99/08/571589908.db2.gz RXZQJQPBRNKRTF-UHFFFAOYSA-N 0 1 676.220 6.504 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccc(C(C)C)cc2)cc1 ZINC000215974158 571590210 /nfs/dbraw/zinc/59/02/10/571590210.db2.gz IUNCGZKXCRGNMI-UHFFFAOYSA-N 0 1 578.716 5.148 40 0 KKABMN O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000215996000 571591324 /nfs/dbraw/zinc/59/13/24/571591324.db2.gz YUTDMWWZIXVREW-UHFFFAOYSA-N 0 1 591.498 5.023 40 0 KKABMN COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(C)n(CCCN4CCOCC4)c3C)cc2)cc1 ZINC000224735022 571612312 /nfs/dbraw/zinc/61/23/12/571612312.db2.gz KHUYJZHWYUVLMF-CZNDPXEESA-N 0 1 597.785 6.200 40 0 KKABMN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1Cl ZINC000224955072 571633485 /nfs/dbraw/zinc/63/34/85/571633485.db2.gz JVMREJNUAFNHOH-KAYWLYCHSA-N 0 1 540.133 5.061 40 0 KKABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n1CCCN1CCOCC1 ZINC000225069550 571643905 /nfs/dbraw/zinc/64/39/05/571643905.db2.gz OGPPHDNATCDYMD-KKLWWLSJSA-N 0 1 624.811 5.417 40 0 KKABMN COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NC(=O)C(C)(C)C ZINC000225098504 571646977 /nfs/dbraw/zinc/64/69/77/571646977.db2.gz GDSIZFRUGILODP-KYJUHHDHSA-N 0 1 604.821 5.393 40 0 KKABMN COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)s2)cc1 ZINC000225301192 571668647 /nfs/dbraw/zinc/66/86/47/571668647.db2.gz HCENKSBEBPYIIX-UHFFFAOYSA-N 0 1 515.016 5.229 40 0 KKABMN CCCn1c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3cccc(OC)c3)cc2sc1=O ZINC000225734427 572053883 /nfs/dbraw/zinc/05/38/83/572053883.db2.gz URVSWNPATCNSMH-UHFFFAOYSA-N 0 1 505.017 5.728 40 0 KKABMN O=c1sc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2n1Cc1ccccc1 ZINC000225743972 572058220 /nfs/dbraw/zinc/05/82/20/572058220.db2.gz SMERDBJUNHCKJH-UHFFFAOYSA-N 0 1 523.035 6.358 40 0 KKABMN COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225750275 572060937 /nfs/dbraw/zinc/06/09/37/572060937.db2.gz FJAOORFGSPYOKH-UHFFFAOYSA-N 0 1 553.061 6.366 40 0 KKABMN COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 ZINC000225793814 572069617 /nfs/dbraw/zinc/06/96/17/572069617.db2.gz QYYRPJGJWINTSG-UHFFFAOYSA-N 0 1 587.506 7.020 40 0 KKABMN Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070509 572125630 /nfs/dbraw/zinc/12/56/30/572125630.db2.gz ZTPZNCKXIBUWEE-RUZDIDTESA-N 0 1 517.154 5.822 40 0 KKABMN CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 ZINC000408526850 572158996 /nfs/dbraw/zinc/15/89/96/572158996.db2.gz HIPIXYJZQGNJEA-UHFFFAOYSA-N 0 1 547.706 5.472 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)c1 ZINC000408543405 572212588 /nfs/dbraw/zinc/21/25/88/572212588.db2.gz DGCGOROJQMGCHV-UHFFFAOYSA-N 0 1 548.064 5.940 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)c1 ZINC000408544112 572214681 /nfs/dbraw/zinc/21/46/81/572214681.db2.gz HIDQJZRRZSOQFK-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c1 ZINC000408544608 572216160 /nfs/dbraw/zinc/21/61/60/572216160.db2.gz HZYKOAVPSZKISS-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1sc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)nc1-c1ccccc1 ZINC000408545060 572217297 /nfs/dbraw/zinc/21/72/97/572217297.db2.gz OLNFMTKKHKHYHX-UHFFFAOYSA-N 0 1 502.419 5.103 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2c(F)cccc2Cl)ccc1Cl ZINC000408545807 572220977 /nfs/dbraw/zinc/22/09/77/572220977.db2.gz ONAWBYXTRZZPQJ-UHFFFAOYSA-N 0 1 527.470 5.905 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408545872 572221011 /nfs/dbraw/zinc/22/10/11/572221011.db2.gz PBZOJYKGQMGFJI-UHFFFAOYSA-N 0 1 576.483 5.847 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)ccc2Cl)c1 ZINC000408545808 572221259 /nfs/dbraw/zinc/22/12/59/572221259.db2.gz ONIDZLPTDQWGIF-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)ccc1Cl ZINC000408546286 572222665 /nfs/dbraw/zinc/22/26/65/572222665.db2.gz DJZSCHPAVSXQGM-UHFFFAOYSA-N 0 1 507.395 5.450 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)cc1 ZINC000408547518 572225638 /nfs/dbraw/zinc/22/56/38/572225638.db2.gz ZBVSEZAFFJMNHZ-UHFFFAOYSA-N 0 1 527.429 7.147 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)cc1C ZINC000408547710 572226680 /nfs/dbraw/zinc/22/66/80/572226680.db2.gz LRYOBXXIOHXKTF-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408547769 572226894 /nfs/dbraw/zinc/22/68/94/572226894.db2.gz MOPUGGHNILMDEN-UHFFFAOYSA-N 0 1 575.590 5.559 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)c(C)c1 ZINC000408547882 572227354 /nfs/dbraw/zinc/22/73/54/572227354.db2.gz OFDSYASZLXQIAH-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c(C)c1 ZINC000408548167 572228521 /nfs/dbraw/zinc/22/85/21/572228521.db2.gz QCPSYHFSLZUDOL-UHFFFAOYSA-N 0 1 511.800 5.912 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)cc1C ZINC000408548458 572228873 /nfs/dbraw/zinc/22/88/73/572228873.db2.gz RZMZTLLZAGJJGQ-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)sc2c1CCCC2 ZINC000408548494 572229667 /nfs/dbraw/zinc/22/96/67/572229667.db2.gz SRVCKYLSFPGJFO-UHFFFAOYSA-N 0 1 547.098 6.127 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)c1C ZINC000408549303 572231548 /nfs/dbraw/zinc/23/15/48/572231548.db2.gz XCOZVCZTVAMIBA-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN CCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408555414 572242813 /nfs/dbraw/zinc/24/28/13/572242813.db2.gz ASPOCLDENITFLE-UHFFFAOYSA-N 0 1 523.010 6.584 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)c(OC)c1 ZINC000408558976 572246300 /nfs/dbraw/zinc/24/63/00/572246300.db2.gz KTSWNDWHPAFSSU-UHFFFAOYSA-N 0 1 511.383 5.072 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 ZINC000408559962 572247206 /nfs/dbraw/zinc/24/72/06/572247206.db2.gz NTKNATCNAGMSAS-UHFFFAOYSA-N 0 1 511.383 5.072 40 0 KKABMN O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000408581958 572264642 /nfs/dbraw/zinc/26/46/42/572264642.db2.gz KBONBXDWSPCTJC-UHFFFAOYSA-N 0 1 547.750 6.196 40 0 KKABMN O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000408619251 572280456 /nfs/dbraw/zinc/28/04/56/572280456.db2.gz LIBYVPJVKNXKFG-UHFFFAOYSA-N 0 1 512.031 5.409 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2Cl)c1C ZINC000408623030 572282502 /nfs/dbraw/zinc/28/25/02/572282502.db2.gz XKKCAQCHBBEUMV-UHFFFAOYSA-N 0 1 552.018 5.739 40 0 KKABMN COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(OC)cc1Cl ZINC000408627352 572284408 /nfs/dbraw/zinc/28/44/08/572284408.db2.gz ZMMKFKVCKNWACQ-UHFFFAOYSA-N 0 1 509.411 5.681 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)ccc2Cl)c1C ZINC000408630955 572286892 /nfs/dbraw/zinc/28/68/92/572286892.db2.gz YKUJCLIVJRGAHA-UHFFFAOYSA-N 0 1 514.047 5.538 40 0 KKABMN CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)C=CC=C(C)C(=O)N2 ZINC000253740539 572301984 /nfs/dbraw/zinc/30/19/84/572301984.db2.gz VFYNXKZVOUXHDX-ITFHRVOPSA-N 0 1 810.938 5.296 40 0 KKABMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000254112517 572302085 /nfs/dbraw/zinc/30/20/85/572302085.db2.gz GCEUDIONNAAMRI-BSCKANFHSA-N 0 1 801.977 6.233 40 0 KKABMN CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2[nH]nc3ccccc32)CC[C@@H]1Oc1ccc(Cl)cc1 ZINC000257257127 572311699 /nfs/dbraw/zinc/31/16/99/572311699.db2.gz KODOGHHPSDZUPO-LVXARBLLSA-N 0 1 517.029 5.175 40 0 KKABMN CCn1cc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1 ZINC000257301386 572315912 /nfs/dbraw/zinc/31/59/12/572315912.db2.gz RYGZEYOENZRKCE-SSEXGKCCSA-N 0 1 523.121 5.883 40 0 KKABMN Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl ZINC000257315101 572317223 /nfs/dbraw/zinc/31/72/23/572317223.db2.gz UZXJIKABVPUJJH-HKBQPEDESA-N 0 1 569.577 5.918 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl ZINC000257315102 572317282 /nfs/dbraw/zinc/31/72/82/572317282.db2.gz UZXJIKABVPUJJH-WJOKGBTCSA-N 0 1 569.577 5.918 40 0 KKABMN Cc1nn(C)cc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257319017 572317659 /nfs/dbraw/zinc/31/76/59/572317659.db2.gz VQISHCVNRCZHQV-LJAQVGFWSA-N 0 1 509.094 5.400 40 0 KKABMN O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](N(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)C1 ZINC000257327870 572318622 /nfs/dbraw/zinc/31/86/22/572318622.db2.gz XDCPBTHKZHNMBN-NSOVKSMOSA-N 0 1 504.030 5.248 40 0 KKABMN CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccn2-c2ccccc2Cl)CC1 ZINC000257327615 572318659 /nfs/dbraw/zinc/31/86/59/572318659.db2.gz XCAXGOYXIOOSHK-UHFFFAOYSA-N 0 1 542.123 6.841 40 0 KKABMN COc1cc2c(cc1O)[C@H](Cc1cc(OC)c(OC)cc1Oc1cc3c(cc1OC)-c1c(OC)c(OC)cc4c1[C@@H](C3)N(C)CC4)N(C)CC2 ZINC000096316256 1069689130 /nfs/dbraw/zinc/68/91/30/1069689130.db2.gz XNEFHBQMDWILRU-URLMMPGGSA-N 0 1 682.814 6.760 40 0 biogenic,in-vitro KKABMN CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(I)cc1 ZINC000408737281 1069728393 /nfs/dbraw/zinc/72/83/93/1069728393.db2.gz NEZWZELJPPKALB-INIZCTEOSA-N 0 1 734.110 5.281 40 0 KKABMN O=C(NCCOCCOCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21 ZINC000669685212 1069805509 /nfs/dbraw/zinc/80/55/09/1069805509.db2.gz NYNCZMUSTWVUDY-UHFFFAOYSA-N 0 1 612.770 7.140 40 0 KKABMN Cc1cc(Cl)ccc1NC1NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1 ZINC000408806925 1069942539 /nfs/dbraw/zinc/94/25/39/1069942539.db2.gz CEFGGYCCYBRPRW-UHFFFAOYSA-N 0 1 597.623 5.326 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000408925207 1070236564 /nfs/dbraw/zinc/23/65/64/1070236564.db2.gz LCTBSIRACAPQTM-UHFFFAOYSA-N 0 1 589.761 7.348 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000408923382 1070240684 /nfs/dbraw/zinc/24/06/84/1070240684.db2.gz CGLAIAZITZQATE-UHFFFAOYSA-N 0 1 607.698 7.213 40 0 KKABMN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C/c3cc(Br)c(O)c(I)c3)sc2=N1 ZINC000408928181 1070250103 /nfs/dbraw/zinc/25/01/03/1070250103.db2.gz WURHQYLNGODAAC-QCHPHUCNSA-N 0 1 706.787 5.600 40 0 KKABMN COc1ccc(Cl)cc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998403 1070373029 /nfs/dbraw/zinc/37/30/29/1070373029.db2.gz BFJFYBWXTVVZET-FQEVSTJZSA-N 0 1 706.702 5.740 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409013628 1070393619 /nfs/dbraw/zinc/39/36/19/1070393619.db2.gz CFYYOHKKEHNDSH-SPQVXZJRSA-N 0 1 604.732 5.050 40 0 KKABMN O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1cc(Br)ccc1Br ZINC000409369588 1070893385 /nfs/dbraw/zinc/89/33/85/1070893385.db2.gz QDRXSNYTIVFERP-UHFFFAOYSA-N 0 1 537.064 6.034 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)c(C)c1 ZINC000409406308 1070924708 /nfs/dbraw/zinc/92/47/08/1070924708.db2.gz BLRGCFWVHKDZSU-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN CCCCn1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)n1 ZINC000585270496 1071019698 /nfs/dbraw/zinc/01/96/98/1071019698.db2.gz XVBYLWZTXZQFLP-UHFFFAOYSA-N 0 1 502.703 5.702 40 0 KKABMN COc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCCn1cc(C)cn1 ZINC000585273950 1071030105 /nfs/dbraw/zinc/03/01/05/1071030105.db2.gz GXSOJBQHBMRUNK-UHFFFAOYSA-N 0 1 534.484 5.382 40 0 KKABMN COc1ccc(CN2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cc(C)cn1 ZINC000585274821 1071030713 /nfs/dbraw/zinc/03/07/13/1071030713.db2.gz OOUIKSNTRVBJDD-LJAQVGFWSA-N 0 1 528.093 5.345 40 0 KKABMN COc1ccc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1OCCCn1ccnc1 ZINC000585272865 1071027648 /nfs/dbraw/zinc/02/76/48/1071027648.db2.gz XVZVYAUXXVONJW-UHFFFAOYSA-N 0 1 514.066 5.037 40 0 KKABMN CC(C)[C@@H]1C[C@H](c2ccccc2F)CO[C@H]1c1cccc(OCC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)c1 ZINC000585291948 1071040933 /nfs/dbraw/zinc/04/09/33/1071040933.db2.gz HLGBXUPQYVSTKX-AMAALNMCSA-N 0 1 555.572 7.256 40 0 KKABMN CC(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)CO[C@H]1c1cccc(OCC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)c1 ZINC000585295272 1071044495 /nfs/dbraw/zinc/04/44/95/1071044495.db2.gz SITHEWWOYVCLKZ-IDOVBLGQSA-N 0 1 572.027 7.770 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000408925284 1071079183 /nfs/dbraw/zinc/07/91/83/1071079183.db2.gz LXFWKOLBUMHDSI-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000408925105 1071079645 /nfs/dbraw/zinc/07/96/45/1071079645.db2.gz MDIWGPAPMCCNOW-UHFFFAOYSA-N 0 1 526.662 5.062 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000408924275 1071083985 /nfs/dbraw/zinc/08/39/85/1071083985.db2.gz FQEWKGVFJYGAJB-UHFFFAOYSA-N 0 1 600.118 5.292 40 0 KKABMN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Br)c4O)c(=O)n32)cc1 ZINC000408923325 1071087550 /nfs/dbraw/zinc/08/75/50/1071087550.db2.gz PHNNICSPVDGDKA-BYHQVZLYSA-N 0 1 593.952 5.030 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000408923246 1071088919 /nfs/dbraw/zinc/08/89/19/1071088919.db2.gz AWAOEAMKFMEVCP-UHFFFAOYSA-N 0 1 650.562 5.645 40 0 KKABMN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408922354 1071092096 /nfs/dbraw/zinc/09/20/96/1071092096.db2.gz ZPTSIFPRUZQBQL-UHFFFAOYSA-N 0 1 575.134 6.024 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000408920453 1071105179 /nfs/dbraw/zinc/10/51/79/1071105179.db2.gz IDIPVEZDPQHSLX-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408920235 1071105710 /nfs/dbraw/zinc/10/57/10/1071105710.db2.gz CKURFEOTHSAYIE-UHFFFAOYSA-N 0 1 633.670 5.657 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000408920237 1071105981 /nfs/dbraw/zinc/10/59/81/1071105981.db2.gz COAJGVSZRQNVCP-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000408920191 1071110473 /nfs/dbraw/zinc/11/04/73/1071110473.db2.gz APRRNLPWEKDTDX-UHFFFAOYSA-N 0 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RRBDTRBTPUQZJN-MHZLTWQESA-N 0 1 767.398 6.913 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999774 1071652058 /nfs/dbraw/zinc/65/20/58/1071652058.db2.gz XRRGRTFTUIRHKP-LKWZWFHSSA-N 0 1 593.532 6.071 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408753775 1071655239 /nfs/dbraw/zinc/65/52/39/1071655239.db2.gz HZMFIXLEXVKWSP-ARLGEPFESA-N 0 1 700.405 5.183 40 0 KKABMN Cc1cc(Br)c(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)cc1C ZINC000408998080 1071660682 /nfs/dbraw/zinc/66/06/82/1071660682.db2.gz ACLJGTIQPVDIDV-JOCHJYFZSA-N 0 1 749.181 6.457 40 0 KKABMN Cc1cc(Br)c(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OC(C)(C)C)cc1C ZINC000408997804 1071662085 /nfs/dbraw/zinc/66/20/85/1071662085.db2.gz IJKIYPCHXWOWMK-SFHVURJKSA-N 0 1 715.164 6.055 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408786157 1071853857 /nfs/dbraw/zinc/85/38/57/1071853857.db2.gz FVPFVUFXAPQPBZ-NIQJEMAJSA-N 0 1 569.441 5.087 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCc2ccc(Cl)c(Cl)c2)=N[C@@H]1c1cccc(Br)c1 ZINC000409336649 1072329469 /nfs/dbraw/zinc/32/94/69/1072329469.db2.gz OTGIZSCYYBEDKS-LJQANCHMSA-N 0 1 514.272 6.527 40 0 KKABMN C=C1N=C(SCc2ccc(Cl)c(Cl)c2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409336649 1072329482 /nfs/dbraw/zinc/32/94/82/1072329482.db2.gz OTGIZSCYYBEDKS-LJQANCHMSA-N 0 1 514.272 6.527 40 0 KKABMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409108213 1072409565 /nfs/dbraw/zinc/40/95/65/1072409565.db2.gz SJMKJBYOOHMYJQ-QTQKINJDSA-N 0 1 685.438 5.496 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000409372060 1072647782 /nfs/dbraw/zinc/64/77/82/1072647782.db2.gz ODGHEKOCAZLMBF-AREMUKBSSA-N 0 1 506.986 5.646 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000409370367 1072654266 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O=C(c1ccccc1)[C@H]1C(=C(O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009088462 553208889 /nfs/dbraw/zinc/20/88/89/553208889.db2.gz JCYGMPZIRVWNQW-OZLMZZSTSA-N 0 1 514.556 5.682 40 0 KKABMN Cc1c(Cl)cccc1-n1c(O)c2c(c1O)[C@@H](c1cc3ccccc3nc1Cl)N(c1ccccc1)O2 ZINC000009454617 553266336 /nfs/dbraw/zinc/26/63/36/553266336.db2.gz XECHRCZXJANQFM-VXNXHJTFSA-N 0 1 504.373 5.901 40 0 KKABMN CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000010111000 553328172 /nfs/dbraw/zinc/32/81/72/553328172.db2.gz SNEBNZPBJDQGJX-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064533 553444301 /nfs/dbraw/zinc/44/43/01/553444301.db2.gz WYACRMMWNFEAMM-SANMLTNESA-N 0 1 530.673 5.061 40 0 KKABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 ZINC000013565013 553472720 /nfs/dbraw/zinc/47/27/20/553472720.db2.gz YKHYFKMGJPZBOI-UHFFFAOYSA-N 0 1 506.647 5.664 40 0 KKABMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccccc4Cl)cc3[nH]2)cc1)c1ccccc1Cl ZINC000013616067 553478155 /nfs/dbraw/zinc/47/81/55/553478155.db2.gz ZPAHYHPBSUUPRX-UHFFFAOYSA-N 0 1 501.373 7.041 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]23c2ccccc2)cc1 ZINC000013647591 553480140 /nfs/dbraw/zinc/48/01/40/553480140.db2.gz KUWUBVXHHKKTIG-QIBDARBMSA-N 0 1 506.558 5.077 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000013647591 553480141 /nfs/dbraw/zinc/48/01/41/553480141.db2.gz KUWUBVXHHKKTIG-QIBDARBMSA-N 0 1 506.558 5.077 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000014153491 553503378 /nfs/dbraw/zinc/50/33/78/553503378.db2.gz VYGVOEMQWDLMOP-OAQYLSRUSA-N 0 1 513.619 5.539 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000014153493 553503398 /nfs/dbraw/zinc/50/33/98/553503398.db2.gz VYGVOEMQWDLMOP-NRFANRHFSA-N 0 1 513.619 5.539 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1 ZINC000014153673 553503635 /nfs/dbraw/zinc/50/36/35/553503635.db2.gz SHASPMVBNZMZDS-UHFFFAOYSA-N 0 1 500.664 6.588 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3C)ccc2Cl)c(C)c1 ZINC000014155438 553505108 /nfs/dbraw/zinc/50/51/08/553505108.db2.gz FHRJFIXDZAOHFY-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN CC(C)(C)c1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000017782872 553599585 /nfs/dbraw/zinc/59/95/85/553599585.db2.gz POKKWNDGYCCNNY-HJOGWXRNSA-N 0 1 505.412 5.798 40 0 KKABMN CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000017782872 553599588 /nfs/dbraw/zinc/59/95/88/553599588.db2.gz POKKWNDGYCCNNY-HJOGWXRNSA-N 0 1 505.412 5.798 40 0 KKABMN O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1ccccc1I ZINC000020195568 553606469 /nfs/dbraw/zinc/60/64/69/553606469.db2.gz YSPYJJKNKCNSBJ-UHFFFAOYSA-N 0 1 505.168 5.114 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000018182290 553608109 /nfs/dbraw/zinc/60/81/09/553608109.db2.gz NVXWALLRGFWALS-KCHLEUMXSA-N 0 1 516.594 5.324 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000018182290 553608111 /nfs/dbraw/zinc/60/81/11/553608111.db2.gz NVXWALLRGFWALS-KCHLEUMXSA-N 0 1 516.594 5.324 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1 ZINC000020462682 553656446 /nfs/dbraw/zinc/65/64/46/553656446.db2.gz WPUCGNMTDCHHIO-MHZLTWQESA-N 0 1 505.039 6.277 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1 ZINC000020462684 553656468 /nfs/dbraw/zinc/65/64/68/553656468.db2.gz WPUCGNMTDCHHIO-HHHXNRCGSA-N 0 1 505.039 6.277 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000095346130 553701154 /nfs/dbraw/zinc/70/11/54/553701154.db2.gz FGOMSAZEUOUEFS-PVHODMMVSA-N 0 1 504.558 5.454 40 0 KKABMN CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059561 553725130 /nfs/dbraw/zinc/72/51/30/553725130.db2.gz AAWVPWXNZXRMJI-IHLOFXLRSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1Cc1ccccc1Cl ZINC000022134033 553727116 /nfs/dbraw/zinc/72/71/16/553727116.db2.gz HMOOCIRDJFPAIB-UHFFFAOYSA-N 0 1 502.345 5.726 40 0 KKABMN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022869300 553764360 /nfs/dbraw/zinc/76/43/60/553764360.db2.gz MSTIBCLKTAUYBS-JGCGQSQUSA-N 0 1 575.717 5.135 40 0 KKABMN Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870217 553765264 /nfs/dbraw/zinc/76/52/64/553765264.db2.gz HQFPGDOMVXALHD-MGBGTMOVSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022871721 553765536 /nfs/dbraw/zinc/76/55/36/553765536.db2.gz MFBQWMGEVOMLKL-SSEXGKCCSA-N 0 1 547.707 5.075 40 0 KKABMN O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780784 553821226 /nfs/dbraw/zinc/82/12/26/553821226.db2.gz PKEPAXDQTGYDRO-ZVXGGRIQSA-N 0 1 514.632 5.735 40 0 KKABMN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000097954266 553822566 /nfs/dbraw/zinc/82/25/66/553822566.db2.gz AEFDWUVQUGACEF-AWCRTANDSA-N 0 1 534.568 5.274 40 0 KKABMN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000097954835 553825690 /nfs/dbraw/zinc/82/56/90/553825690.db2.gz YEQKIUHBYOXGIP-CHQNGUEUSA-N 0 1 534.612 6.024 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21C(C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000097955168 553829465 /nfs/dbraw/zinc/82/94/65/553829465.db2.gz JRJCDJXJYQTVKJ-WVVZPGRZSA-N 0 1 532.427 5.316 40 0 KKABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000097955244 553830168 /nfs/dbraw/zinc/83/01/68/553830168.db2.gz YCCPIQFTOOLLBA-IIFRUBFJSA-N 0 1 532.427 5.316 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000030751333 553855946 /nfs/dbraw/zinc/85/59/46/553855946.db2.gz PXBVMSXFQAVKHP-UHFFFAOYSA-N 0 1 510.040 6.080 40 0 KKABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC ZINC000030870987 553860483 /nfs/dbraw/zinc/86/04/83/553860483.db2.gz OIJNMTVAZPGTRH-KRWDZBQOSA-N 0 1 503.020 5.266 40 0 KKABMN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000097982287 554000874 /nfs/dbraw/zinc/00/08/74/554000874.db2.gz KHAMYUXTAFVNBD-WIOYSNFSSA-N 0 1 543.726 6.254 40 0 KKABMN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(Cl)cc4)cc23)cc1OC ZINC000035533937 554058197 /nfs/dbraw/zinc/05/81/97/554058197.db2.gz XHGYVRSZENJUJW-UHFFFAOYSA-N 0 1 500.986 5.341 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cccc(OC)c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000036007025 554131898 /nfs/dbraw/zinc/13/18/98/554131898.db2.gz AMQXICBZAUZORP-WUNLWTINSA-N 0 1 506.558 5.077 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@@]23c2ccccc2)cc1 ZINC000036007025 554131894 /nfs/dbraw/zinc/13/18/94/554131894.db2.gz AMQXICBZAUZORP-WUNLWTINSA-N 0 1 506.558 5.077 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]23c2ccccc2)cc1 ZINC000036006971 554132065 /nfs/dbraw/zinc/13/20/65/554132065.db2.gz FNZXIFBKXLEKKS-ZKKGZRQESA-N 0 1 510.977 5.722 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32c2ccccc2)cc1 ZINC000036006971 554132069 /nfs/dbraw/zinc/13/20/69/554132069.db2.gz FNZXIFBKXLEKKS-ZKKGZRQESA-N 0 1 510.977 5.722 40 0 KKABMN O=C(CNc1ccc(Cl)cc1Cl)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2c1O ZINC000100083494 554207813 /nfs/dbraw/zinc/20/78/13/554207813.db2.gz VHWBWHBJEXGPNM-QFIPXVFZSA-N 0 1 585.296 5.907 40 0 in-vitro KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 ZINC000100095861 554216548 /nfs/dbraw/zinc/21/65/48/554216548.db2.gz XNTNQHYVZDFVBR-IBGZPJMESA-N 0 1 626.584 5.292 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000100097022 554218630 /nfs/dbraw/zinc/21/86/30/554218630.db2.gz FIWLEBLFKLAPKP-UHFFFAOYSA-N 0 1 626.584 5.292 40 0 KKABMN Cc1ccc(C23C[C@H]4C[C@H](CC(C(=O)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)(C4)C2)C3)cc1 ZINC000036625093 554226602 /nfs/dbraw/zinc/22/66/02/554226602.db2.gz HSFLPTCGSGBINJ-LHUUVIGISA-N 0 1 502.640 5.063 40 0 KKABMN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)CC1 ZINC000039750274 554280012 /nfs/dbraw/zinc/28/00/12/554280012.db2.gz SZCLASYWOWULGW-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1C ZINC000039750046 554280051 /nfs/dbraw/zinc/28/00/51/554280051.db2.gz UUCLDXFYSMVEAW-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)c1 ZINC000039765908 554280552 /nfs/dbraw/zinc/28/05/52/554280552.db2.gz WHQJCXNMGRECLR-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Br ZINC000100309009 554297864 /nfs/dbraw/zinc/29/78/64/554297864.db2.gz OIPGEZXTGWPAKO-UHFFFAOYSA-N 0 1 532.188 6.376 40 0 KKABMN Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Cl ZINC000100309254 554298506 /nfs/dbraw/zinc/29/85/06/554298506.db2.gz QJRLHVHWOCEBQZ-UHFFFAOYSA-N 0 1 516.804 6.052 40 0 KKABMN CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000044884986 554307854 /nfs/dbraw/zinc/30/78/54/554307854.db2.gz BCPYYGJGIZMSFU-HSZRJFAPSA-N 0 1 521.060 5.667 40 0 KKABMN Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc2)cc1 ZINC000044885493 554308170 /nfs/dbraw/zinc/30/81/70/554308170.db2.gz PDAMOLANICKWBO-HHHXNRCGSA-N 0 1 505.039 6.277 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)n1 ZINC000059313174 554388042 /nfs/dbraw/zinc/38/80/42/554388042.db2.gz GFARCNISGMMWBG-UHFFFAOYSA-N 0 1 511.456 5.073 40 0 KKABMN CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059785694 554430280 /nfs/dbraw/zinc/43/02/80/554430280.db2.gz DEXFPUZLJYSAEO-JEAVRDQXSA-N 0 1 527.624 5.417 40 0 KKABMN CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059785523 554430434 /nfs/dbraw/zinc/43/04/34/554430434.db2.gz QYQDPBFSISDNBS-RYJMLKPZSA-N 0 1 527.624 5.417 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1 ZINC000059884141 554461742 /nfs/dbraw/zinc/46/17/42/554461742.db2.gz UXGKVONVWVBIIG-NCELDCMTSA-N 0 1 533.049 6.637 40 0 KKABMN COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)cc2)c1 ZINC000059885888 554465410 /nfs/dbraw/zinc/46/54/10/554465410.db2.gz RVUQEARBCPUPNG-UHFFFAOYSA-N 0 1 557.672 5.315 40 0 KKABMN CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1)c1cccc(Cl)c1Cl ZINC000059924283 554475077 /nfs/dbraw/zinc/47/50/77/554475077.db2.gz UOBYZYZMXIHXAZ-UHFFFAOYSA-N 0 1 605.525 5.408 40 0 KKABMN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028501 554492960 /nfs/dbraw/zinc/49/29/60/554492960.db2.gz CQWXAVSSLWHTGB-GOSISDBHSA-N 0 1 566.045 6.644 40 0 KKABMN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028501 554492962 /nfs/dbraw/zinc/49/29/62/554492962.db2.gz CQWXAVSSLWHTGB-GOSISDBHSA-N 0 1 566.045 6.644 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000060028757 554495338 /nfs/dbraw/zinc/49/53/38/554495338.db2.gz OOYSQBBJAHMAFP-UHFFFAOYSA-N 0 1 598.706 5.530 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)n1 ZINC000060028886 554496661 /nfs/dbraw/zinc/49/66/61/554496661.db2.gz BKRRTYAZFRMPDS-NDEPHWFRSA-N 0 1 608.145 5.574 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3nc(C)nn3-c3ccccc3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988494 554549180 /nfs/dbraw/zinc/54/91/80/554549180.db2.gz BNGANXZMUWKUDD-UHFFFAOYSA-N 0 1 568.611 5.411 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3ccc(C(C)(C)C)cc3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988496 554549249 /nfs/dbraw/zinc/54/92/49/554549249.db2.gz INYXRYFPVWENMR-UHFFFAOYSA-N 0 1 543.641 6.820 40 0 KKABMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21C(=C(O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000101064390 554571522 /nfs/dbraw/zinc/57/15/22/554571522.db2.gz ZUEMIEDFYRIAHR-PJKQZJAASA-N 0 1 576.878 5.426 40 0 KKABMN Cc1cc2c(c(C)c1)NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000101064448 554571793 /nfs/dbraw/zinc/57/17/93/554571793.db2.gz JLEJNNHBBFNPSP-SMVSGJMUSA-N 0 1 556.460 5.081 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101135002 554651200 /nfs/dbraw/zinc/65/12/00/554651200.db2.gz SGYNSRYDTADTRE-PKTNWEFCSA-N 0 1 516.594 5.324 40 0 KKABMN 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Oc1c(Cl)cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CCCCC3)n2)cc1Cl ZINC000328988500 572148338 /nfs/dbraw/zinc/14/83/38/572148338.db2.gz IHCGZDVHYKDOIP-UHFFFAOYSA-N 0 1 513.347 6.387 40 0 KKABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000408542307 572210119 /nfs/dbraw/zinc/21/01/19/572210119.db2.gz IHOMNDAGOPGTBN-UHFFFAOYSA-N 0 1 507.719 5.343 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)ccc1Cl ZINC000408543377 572212782 /nfs/dbraw/zinc/21/27/82/572212782.db2.gz DAKKOXMDUQZIQN-UHFFFAOYSA-N 0 1 534.037 5.632 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)cc1 ZINC000408543916 572214266 /nfs/dbraw/zinc/21/42/66/572214266.db2.gz GAFFWQHDMFFXBJ-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2Cl)c1 ZINC000408545537 572219502 /nfs/dbraw/zinc/21/95/02/572219502.db2.gz UKIWXYKYSUKJNS-UHFFFAOYSA-N 0 1 517.356 6.682 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)cc1C ZINC000408545745 572220641 /nfs/dbraw/zinc/22/06/41/572220641.db2.gz NTTVEMQLRXIKPA-NRFANRHFSA-N 0 1 562.091 6.501 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2Cl)c1 ZINC000408545752 572220771 /nfs/dbraw/zinc/22/07/71/572220771.db2.gz NWPYHJHBALFVSY-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)c1 ZINC000408546105 572222187 /nfs/dbraw/zinc/22/21/87/572222187.db2.gz QRJPFFMRTKJIHM-UHFFFAOYSA-N 0 1 511.800 5.912 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)c1 ZINC000408546229 572222635 /nfs/dbraw/zinc/22/26/35/572222635.db2.gz RQOVCLBHKRGCQT-UHFFFAOYSA-N 0 1 514.047 5.396 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)c1 ZINC000408546638 572223639 /nfs/dbraw/zinc/22/36/39/572223639.db2.gz GIZZYAHMADWMRT-UHFFFAOYSA-N 0 1 532.493 5.682 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000408546625 572223765 /nfs/dbraw/zinc/22/37/65/572223765.db2.gz GDFMVJFPMSXAGY-UHFFFAOYSA-N 0 1 514.047 5.540 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c(C)c1 ZINC000408546816 572224105 /nfs/dbraw/zinc/22/41/05/572224105.db2.gz WGFMQNUBORTAOO-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)cc1C ZINC000408546793 572224175 /nfs/dbraw/zinc/22/41/75/572224175.db2.gz VXHYYRXDMLXVKA-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c(C)c1 ZINC000408547316 572225308 /nfs/dbraw/zinc/22/53/08/572225308.db2.gz IIHCLJIRWSJIJE-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)cc1C ZINC000408547381 572225835 /nfs/dbraw/zinc/22/58/35/572225835.db2.gz IZJVQWLNHKNBLD-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)ccc1Cl ZINC000408547665 572226179 /nfs/dbraw/zinc/22/61/79/572226179.db2.gz KXHLRIJKJPSRTJ-UHFFFAOYSA-N 0 1 507.395 5.450 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)cc2)c(OC)c1 ZINC000408549023 572230370 /nfs/dbraw/zinc/23/03/70/572230370.db2.gz VUAKOKOIIBENEH-UHFFFAOYSA-N 0 1 653.823 5.377 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408557120 572244440 /nfs/dbraw/zinc/24/44/40/572244440.db2.gz LDNCXEHWDLITSK-UHFFFAOYSA-N 0 1 508.983 6.194 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000408560788 572247816 /nfs/dbraw/zinc/24/78/16/572247816.db2.gz PYJMHHZNTZBEOQ-UHFFFAOYSA-N 0 1 515.802 5.717 40 0 KKABMN CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccccc1F ZINC000408598301 572272093 /nfs/dbraw/zinc/27/20/93/572272093.db2.gz YXCKKKUNRPRQAZ-UHFFFAOYSA-N 0 1 516.900 5.950 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)sc2c1CCC2 ZINC000408603908 572273895 /nfs/dbraw/zinc/27/38/95/572273895.db2.gz GJXHMLWOCUSZTK-UHFFFAOYSA-N 0 1 505.017 5.120 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc2Cl)c(C)c1 ZINC000408611368 572276537 /nfs/dbraw/zinc/27/65/37/572276537.db2.gz UCYCLADACORUKC-UHFFFAOYSA-N 0 1 553.467 6.894 40 0 KKABMN COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c(OC)cc1Cl ZINC000408621115 572281475 /nfs/dbraw/zinc/28/14/75/572281475.db2.gz ODIQOYGAGYGDNO-UHFFFAOYSA-N 0 1 509.411 5.681 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC ZINC000408628063 572284661 /nfs/dbraw/zinc/28/46/61/572284661.db2.gz SLMHTZVBIIUAFO-UHFFFAOYSA-N 0 1 608.116 5.691 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC ZINC000408629677 572285241 /nfs/dbraw/zinc/28/52/41/572285241.db2.gz GDNJPWNNPNCLKF-UHFFFAOYSA-N 0 1 608.116 5.691 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1Cl ZINC000408630201 572285854 /nfs/dbraw/zinc/28/58/54/572285854.db2.gz PHHRUBMXTIHXRB-UHFFFAOYSA-N 0 1 512.031 5.328 40 0 KKABMN CC(=O)Nc1cccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)n2)c1 ZINC000408636647 572293555 /nfs/dbraw/zinc/29/35/55/572293555.db2.gz BMWRJDKOZUANEL-UHFFFAOYSA-N 0 1 560.705 5.031 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000408637077 572294089 /nfs/dbraw/zinc/29/40/89/572294089.db2.gz XABCQQDTHZWOIZ-UHFFFAOYSA-N 0 1 542.604 7.218 40 0 KKABMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000254112530 572302112 /nfs/dbraw/zinc/30/21/12/572302112.db2.gz GCEUDIONNAAMRI-ORNIIARLSA-N 0 1 801.977 6.233 40 0 KKABMN CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cnn(C3CCCC3)c2)CC1 ZINC000257247075 572310752 /nfs/dbraw/zinc/31/07/52/572310752.db2.gz IXHFUFJKMUEGBB-UHFFFAOYSA-N 0 1 500.687 5.708 40 0 KKABMN Cc1cc(OCc2nc(N3CC[NH+](CCOc4ccccc4C(C)C)CC3)ncc2C(=O)[O-])cc(C)c1Cl ZINC000257286875 572314585 /nfs/dbraw/zinc/31/45/85/572314585.db2.gz PNKQGCCHEINWEK-UHFFFAOYSA-N 0 1 539.076 5.348 40 0 KKABMN O=C([O-])c1sc2ccccc2c1C[C@@H]1CCC[N@H+]1CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000257342690 572319989 /nfs/dbraw/zinc/31/99/89/572319989.db2.gz ZPTFNBFTQHICHB-QFIPXVFZSA-N 0 1 500.620 5.824 40 0 KKABMN Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CN5CCN(Cc6ccccc6)CC5)cc4)cc3)sc2c1 ZINC000408861706 1070078234 /nfs/dbraw/zinc/07/82/34/1070078234.db2.gz GARNFVPETXNSSY-UHFFFAOYSA-N 0 1 532.713 6.842 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Br)c3)cc2)c1 ZINC000408921635 1070229580 /nfs/dbraw/zinc/22/95/80/1070229580.db2.gz BLJJUXJLBZEIQD-UHFFFAOYSA-N 0 1 551.484 5.139 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408927013 1070241828 /nfs/dbraw/zinc/24/18/28/1070241828.db2.gz RXOVHPUJYTVCGS-UHFFFAOYSA-N 0 1 644.171 5.609 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000408924254 1070241915 /nfs/dbraw/zinc/24/19/15/1070241915.db2.gz FFBISLMGUMKYBF-UHFFFAOYSA-N 0 1 579.700 5.023 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408993760 1070369512 /nfs/dbraw/zinc/36/95/12/1070369512.db2.gz XJNBCPVDBJZFNK-QHCPKHFHSA-N 0 1 502.036 5.256 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408994316 1070370323 /nfs/dbraw/zinc/37/03/23/1070370323.db2.gz YKGZMXGFPDVBPG-FQEVSTJZSA-N 0 1 522.852 5.312 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)c(OC)c1 ZINC000409171762 1070587271 /nfs/dbraw/zinc/58/72/71/1070587271.db2.gz ADMQECIZJRMSFS-XIEYBQDHSA-N 0 1 549.048 6.337 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c(OC)c1 ZINC000409173941 1070589448 /nfs/dbraw/zinc/58/94/48/1070589448.db2.gz PVYGNQUPVAKXNP-UUILKARUSA-N 0 1 507.395 5.463 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2Cl)cc1 ZINC000409412728 1070927936 /nfs/dbraw/zinc/92/79/36/1070927936.db2.gz ZRURZMRKHVDTTD-UHFFFAOYSA-N 0 1 518.466 5.373 40 0 KKABMN Cc1ccc(C(C)C)c(OCC[NH+]2CCN(c3ncc(C(=O)[O-])c(CCc4ccc(C(C)C)cc4)n3)CC2)c1 ZINC000585267324 1071010178 /nfs/dbraw/zinc/01/01/78/1071010178.db2.gz KGISRQPJHBNISE-UHFFFAOYSA-N 0 1 530.713 5.716 40 0 KKABMN CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@H+]1[C@H]1CCCc2ccc(-c3cccc(C(=O)[O-])n3)cc21 ZINC000585267286 1071010289 /nfs/dbraw/zinc/01/02/89/1071010289.db2.gz JMSKPKWZJIQAQX-DWACAAAGSA-N 0 1 539.701 6.496 40 0 KKABMN COc1cc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1ccnc1 ZINC000585270135 1071020489 /nfs/dbraw/zinc/02/04/89/1071020489.db2.gz CHZOWKUDXDCFLB-UHFFFAOYSA-N 0 1 520.457 5.074 40 0 KKABMN COc1cc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cc(C)cn1 ZINC000585275017 1071032598 /nfs/dbraw/zinc/03/25/98/1071032598.db2.gz TYZGEBAPPNAHHN-MUUNZHRXSA-N 0 1 514.066 5.037 40 0 KKABMN COc1cc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCN1CCCCCC1=O ZINC000585279496 1071038406 /nfs/dbraw/zinc/03/84/06/1071038406.db2.gz CXRGXQHAFMEZJZ-SSEXGKCCSA-N 0 1 545.120 5.234 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000408924248 1071083845 /nfs/dbraw/zinc/08/38/45/1071083845.db2.gz FCBUUZXMYXSZEU-UHFFFAOYSA-N 0 1 634.563 5.945 40 0 KKABMN O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000408923219 1071088388 /nfs/dbraw/zinc/08/83/88/1071088388.db2.gz ASYYZZJMLBRCMR-UHFFFAOYSA-N 0 1 507.703 6.549 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000408921970 1071093106 /nfs/dbraw/zinc/09/31/06/1071093106.db2.gz CXWKGLLDCGTVBY-UHFFFAOYSA-N 0 1 594.659 6.081 40 0 KKABMN O=c1/c(=C\c2cc(Cl)cc(Cl)c2O)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000197320491 1071209897 /nfs/dbraw/zinc/20/98/97/1071209897.db2.gz TZFHYCZTONLIHG-XOBACGFXSA-N 0 1 523.416 5.470 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1cccc(Br)c1 ZINC000408986741 1071488808 /nfs/dbraw/zinc/48/88/08/1071488808.db2.gz DHMQFWDSONDOIC-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccc(C)c(C)c2)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408986741 1071488813 /nfs/dbraw/zinc/48/88/13/1071488813.db2.gz DHMQFWDSONDOIC-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)c(OC)c1 ZINC000408712183 1071487100 /nfs/dbraw/zinc/48/71/00/1071487100.db2.gz NHVUNPIWGSCMMM-UHFFFAOYSA-N 0 1 534.659 6.049 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)c1 ZINC000408711429 1071492480 /nfs/dbraw/zinc/49/24/80/1071492480.db2.gz WLNMFUFLROGBDZ-UHFFFAOYSA-N 0 1 664.589 6.030 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 ZINC000408711271 1071503354 /nfs/dbraw/zinc/50/33/54/1071503354.db2.gz BUBVIWFUTRIMEL-UHFFFAOYSA-N 0 1 565.673 5.166 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)c(OC)c1 ZINC000408710434 1071507485 /nfs/dbraw/zinc/50/74/85/1071507485.db2.gz FBJGVUBXVLSAMI-UHFFFAOYSA-N 0 1 562.063 5.148 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408993024 1071569091 /nfs/dbraw/zinc/56/90/91/1071569091.db2.gz BLGOTLNNEZGRON-WDONWYDGSA-N 0 1 670.379 5.175 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)cc(C)c2)=N[C@@H]1c1cccc(Br)c1 ZINC000408991956 1071576158 /nfs/dbraw/zinc/57/61/58/1071576158.db2.gz RUFROVZARMVAOC-JOCHJYFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408991956 1071576164 /nfs/dbraw/zinc/57/61/64/1071576164.db2.gz RUFROVZARMVAOC-JOCHJYFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCc2ccc(Br)cc2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408990954 1071585594 /nfs/dbraw/zinc/58/55/94/1071585594.db2.gz PDYZRCYIFBFJOF-OAQYLSRUSA-N 0 1 505.434 5.237 40 0 KKABMN O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)N(c1ccccc1)c1ccccc1)OCc1ccccc1 ZINC000408739131 1071606074 /nfs/dbraw/zinc/60/60/74/1071606074.db2.gz YBBKCCVEHRRPKY-AREMUKBSSA-N 0 1 718.329 6.804 40 0 KKABMN Cc1cccc(NC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)c1 ZINC000408738264 1071611021 /nfs/dbraw/zinc/61/10/21/1071611021.db2.gz QWVRAPXRGZXFTQ-NRFANRHFSA-N 0 1 656.258 5.386 40 0 KKABMN O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(Cl)c(Br)c1)OCc1ccccc1 ZINC000409002762 1071639769 /nfs/dbraw/zinc/63/97/69/1071639769.db2.gz PWGSSNBCGVJRRU-HXUWFJFHSA-N 0 1 755.572 6.494 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408999771 1071652093 /nfs/dbraw/zinc/65/20/93/1071652093.db2.gz XRRGRTFTUIRHKP-KLKBWYFJSA-N 0 1 593.532 6.071 40 0 KKABMN COc1ccc(C)cc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998225 1071660149 /nfs/dbraw/zinc/66/01/49/1071660149.db2.gz ARQUCARQEOMCCJ-OAQYLSRUSA-N 0 1 686.284 5.395 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408998070 1071660707 /nfs/dbraw/zinc/66/07/07/1071660707.db2.gz HWURVWWRKGDSCT-QFDNUGPTSA-N 0 1 776.434 5.974 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409013623 1071679701 /nfs/dbraw/zinc/67/97/01/1071679701.db2.gz CFYYOHKKEHNDSH-QLAUMASKSA-N 0 1 604.732 5.050 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c(O)c(I)c3)sc2=N1 ZINC000409036472 1071742385 /nfs/dbraw/zinc/74/23/85/1071742385.db2.gz RLTWAZRZZKDKRR-JGZDWKDESA-N 0 1 762.258 5.422 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Br)c3O)sc2=N1 ZINC000409038248 1071815730 /nfs/dbraw/zinc/81/57/30/1071815730.db2.gz VASBZBPHMSTUEY-IOKRJLGCSA-N 0 1 670.807 5.471 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(O)c(I)c3)sc2=N1 ZINC000409043071 1071863134 /nfs/dbraw/zinc/86/31/34/1071863134.db2.gz ZFZNQYYLSOLICH-JGZDWKDESA-N 0 1 764.807 5.155 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Cl)cc(Br)c3O)sc2=N1 ZINC000409041250 1071880472 /nfs/dbraw/zinc/88/04/72/1071880472.db2.gz ZXFBBLZQHSUZBZ-IOKRJLGCSA-N 0 1 626.356 5.362 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c(Cl)c1Cl ZINC000409126741 1072450912 /nfs/dbraw/zinc/45/09/12/1072450912.db2.gz BJAIKZNGTXUNIQ-UHFFFAOYSA-N 0 1 556.276 5.910 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cn(-c3ccccc3)nc2-c2cccs2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409371473 1072649633 /nfs/dbraw/zinc/64/96/33/1072649633.db2.gz IXGBWXZRRVUZLZ-UHFFFAOYSA-N 0 1 584.705 7.589 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(SC3Oc4ccccc4S3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000409415818 1072785265 /nfs/dbraw/zinc/78/52/65/1072785265.db2.gz FCDOKJGPMAWRAA-UHFFFAOYSA-N 0 1 546.602 6.095 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409411782 1072791725 /nfs/dbraw/zinc/79/17/25/1072791725.db2.gz ZRMVVIOFYDHACE-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)cc1 ZINC000409411805 1072792274 /nfs/dbraw/zinc/79/22/74/1072792274.db2.gz ZVNFQBGGQQPIDF-UHFFFAOYSA-N 0 1 600.118 5.819 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000409411799 1072792301 /nfs/dbraw/zinc/79/23/01/1072792301.db2.gz LKYBVYYGQWVDQA-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000409410443 1072805313 /nfs/dbraw/zinc/80/53/13/1072805313.db2.gz XFGYSQNKMRTZPE-UHFFFAOYSA-N 0 1 624.062 6.521 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c(C)c1 ZINC000409410051 1072807116 /nfs/dbraw/zinc/80/71/16/1072807116.db2.gz KSPRHMKIXPPRFO-UHFFFAOYSA-N 0 1 540.085 6.072 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2Cl)c1 ZINC000409409954 1072807511 /nfs/dbraw/zinc/80/75/11/1072807511.db2.gz KGLMBTYBBARKAL-UHFFFAOYSA-N 0 1 562.113 5.266 40 0 KKABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000409409602 1072809409 /nfs/dbraw/zinc/80/94/09/1072809409.db2.gz IQWNZBKUHFAASK-UHFFFAOYSA-N 0 1 655.820 5.759 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)ccc2Cl)cc1 ZINC000409409323 1072810940 /nfs/dbraw/zinc/81/09/40/1072810940.db2.gz HLXXKKOQNVNPNV-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000409409422 1072811314 /nfs/dbraw/zinc/81/13/14/1072811314.db2.gz OUTHOLNSMFJAIU-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409408521 1072815809 /nfs/dbraw/zinc/81/58/09/1072815809.db2.gz DFNGMGHZUVDBNI-UHFFFAOYSA-N 0 1 520.010 5.323 40 0 KKABMN COc1cc([C@@H](CC(=O)NC2CCN([C@H]3CCc4ccccc4NC3=O)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138726 1073180123 /nfs/dbraw/zinc/18/01/23/1073180123.db2.gz QRVJNYZJFLFBLQ-VYSRDIITSA-N 0 1 797.946 6.662 40 0 KKABMN COc1cc([C@H](CC(=O)NC2CCN([C@@H]3CCc4ccccc4NC3=O)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138721 1073180178 /nfs/dbraw/zinc/18/01/78/1073180178.db2.gz QRVJNYZJFLFBLQ-MNQFGDFSSA-N 0 1 797.946 6.662 40 0 KKABMN COc1cc([C@H](CNC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)N(C)C)cc(OC)c1OC ZINC001547139120 1073184575 /nfs/dbraw/zinc/18/45/75/1073184575.db2.gz JWJFXGGPASITAC-YYXXCONNSA-N 0 1 792.923 6.572 40 0 KKABMN COc1ccc2c(c1)[C@]1(CC1c1ccc3c(C=Cc4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2 ZINC001560403820 1073193918 /nfs/dbraw/zinc/19/39/18/1073193918.db2.gz KMVHBJUMRWXIMP-KWPYZJTMSA-N 0 1 533.652 5.567 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000001886161 551725641 /nfs/dbraw/zinc/72/56/41/551725641.db2.gz SHTPDBKUWALGMG-PVHODMMVSA-N 0 1 565.464 6.078 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000002419745 552115580 /nfs/dbraw/zinc/11/55/80/552115580.db2.gz LMJKUQKVRQKBDU-QKDODKLFSA-N 0 1 542.950 5.749 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(Br)cc1 ZINC000003865091 552420881 /nfs/dbraw/zinc/42/08/81/552420881.db2.gz DBRVFEKELYBOMM-YTCBVZEOSA-N 0 1 543.523 8.588 40 0 KKABMN CN1c2ccccc2C(C)(C)C1=C=Cc1cc(I)c(O)c(I)c1 ZINC000004522477 552462614 /nfs/dbraw/zinc/46/26/14/552462614.db2.gz QWEGQJQEFLXLFJ-UHFFFAOYSA-N 0 1 529.159 5.525 40 0 KKABMN CC(C)(C)OC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005119220 552494091 /nfs/dbraw/zinc/49/40/91/552494091.db2.gz OXDYVXYZOPLSHL-ROJLCIKYSA-N 0 1 623.819 5.224 40 0 KKABMN CCN1CC[C@](O)(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C1 ZINC000005823026 552510369 /nfs/dbraw/zinc/51/03/69/552510369.db2.gz TWCUJNADBYEKEV-CDZUIXILSA-N 0 1 562.493 7.990 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000009087208 553208541 /nfs/dbraw/zinc/20/85/41/553208541.db2.gz PSPQXTVPIFUNTA-CBTPHDETSA-N 0 1 532.684 6.618 40 0 KKABMN CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009111389 553210595 /nfs/dbraw/zinc/21/05/95/553210595.db2.gz POGLVPOVFGUXSU-FVCFNFBRSA-N 0 1 511.021 5.928 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c(C)c1 ZINC000010112361 553328785 /nfs/dbraw/zinc/32/87/85/553328785.db2.gz UWBVFPRJVINFLR-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN CCc1cc([C@H](c2ccc(Cl)cc2)N2CCC(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1 ZINC000012290306 553356699 /nfs/dbraw/zinc/35/66/99/553356699.db2.gz HQRIDSOBWNGPKD-PMERELPUSA-N 0 1 529.149 8.260 40 0 KKABMN CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064417 553444033 /nfs/dbraw/zinc/44/40/33/553444033.db2.gz OLMORLSXVWXXAQ-XMMPIXPASA-N 0 1 506.651 5.077 40 0 KKABMN CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064701 553444406 /nfs/dbraw/zinc/44/44/06/553444406.db2.gz LVBADSNWGRJPCV-MHZLTWQESA-N 0 1 502.638 5.605 40 0 KKABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1C ZINC000013565010 553472707 /nfs/dbraw/zinc/47/27/07/553472707.db2.gz IDZFDFZQJRXUSV-UHFFFAOYSA-N 0 1 502.684 5.833 40 0 KKABMN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013811457 553492660 /nfs/dbraw/zinc/49/26/60/553492660.db2.gz QQLFJLVMQCIPOZ-KCHLEUMXSA-N 0 1 500.595 5.542 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1 ZINC000014153255 553503227 /nfs/dbraw/zinc/50/32/27/553503227.db2.gz IUAXLWRHKRVJIO-UHFFFAOYSA-N 0 1 507.837 6.081 40 0 KKABMN O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000014153394 553503229 /nfs/dbraw/zinc/50/32/29/553503229.db2.gz TVIXQPBYQNJLDJ-UHFFFAOYSA-N 0 1 509.052 6.685 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)cc1 ZINC000014154550 553504382 /nfs/dbraw/zinc/50/43/82/553504382.db2.gz LLANMEQRVJEHIH-UHFFFAOYSA-N 0 1 509.052 6.853 40 0 KKABMN COc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016195611 553556418 /nfs/dbraw/zinc/55/64/18/553556418.db2.gz SIPMXSUYBMBLIA-UHFFFAOYSA-N 0 1 515.662 7.287 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000018043652 553601944 /nfs/dbraw/zinc/60/19/44/553601944.db2.gz BOFLRWNUAIVPMS-PKTNWEFCSA-N 0 1 500.595 5.624 40 0 KKABMN O=C1Nc2ccccc2[C@]12C(=C(O)c1ccc(Br)cc1)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@@H]12 ZINC000070686513 553605243 /nfs/dbraw/zinc/60/52/43/553605243.db2.gz PNDSHIATOJKPKN-FJJKMLSJSA-N 0 1 562.851 5.117 40 0 KKABMN COc1ccc(C(=O)[C@H]([C@H](c2ccccc2)N2CCc3ccccc3C2)N2CCc3ccccc3C2)cc1 ZINC000019366930 553614159 /nfs/dbraw/zinc/61/41/59/553614159.db2.gz JKRLPKPFJZYJAE-LQJZCPKCSA-N 0 1 502.658 6.104 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(OCCSc2ccccc2)cc1 ZINC000020451168 553651009 /nfs/dbraw/zinc/65/10/09/553651009.db2.gz QTOZQEMOLLKGOX-UHFFFAOYSA-N 0 1 505.621 5.306 40 0 KKABMN Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2ccccc2)cc1 ZINC000020456139 553653205 /nfs/dbraw/zinc/65/32/05/553653205.db2.gz QKVQGJINTCIUJD-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1Cl ZINC000020460119 553654885 /nfs/dbraw/zinc/65/48/85/553654885.db2.gz IEYAIFYDHMCZRX-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCc5ccccc54)cc3)cc2)n1 ZINC000020044514 553669729 /nfs/dbraw/zinc/66/97/29/553669729.db2.gz VLGRECUSKFFFSM-UHFFFAOYSA-N 0 1 527.650 5.099 40 0 KKABMN Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4Sc4ccccc4)ccc32)cc1 ZINC000020766225 553697264 /nfs/dbraw/zinc/69/72/64/553697264.db2.gz GRJYCBPTVCJITO-UHFFFAOYSA-N 0 1 514.672 6.540 40 0 KKABMN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866272 553763378 /nfs/dbraw/zinc/76/33/78/553763378.db2.gz QULNSFOTSYTELM-XIFFEERXSA-N 0 1 589.744 5.525 40 0 KKABMN S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000026815863 553821716 /nfs/dbraw/zinc/82/17/16/553821716.db2.gz UREJDUPKGMFJRU-UHFFFAOYSA-N 0 1 556.361 5.368 40 0 in-vitro KKABMN O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000028206685 553837678 /nfs/dbraw/zinc/83/76/78/553837678.db2.gz YXSDGXRXMATCDW-UHFFFAOYSA-N 0 1 504.995 6.136 40 0 KKABMN CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116556 553864924 /nfs/dbraw/zinc/86/49/24/553864924.db2.gz HFQYIUVWTOXAPW-UHFFFAOYSA-N 0 1 516.255 5.107 40 0 KKABMN Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc(C)c1Cl ZINC000032116763 553865249 /nfs/dbraw/zinc/86/52/49/553865249.db2.gz WNWPPNXAMGFEFC-UHFFFAOYSA-N 0 1 501.764 6.251 40 0 KKABMN O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000034930642 554033182 /nfs/dbraw/zinc/03/31/82/554033182.db2.gz IRQJPSIEYGADPC-SDMDVNNHSA-N 0 1 536.760 6.301 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000098000232 554049573 /nfs/dbraw/zinc/04/95/73/554049573.db2.gz NKVHINDRYIMFQH-UYHTUSCMSA-N 0 1 567.795 10.184 40 0 KKABMN Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100308621 554297270 /nfs/dbraw/zinc/29/72/70/554297270.db2.gz HRBFQKXOJQIUOF-UHFFFAOYSA-N 0 1 554.466 6.287 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc2c(Br)cccc12 ZINC000100309888 554299327 /nfs/dbraw/zinc/29/93/27/554299327.db2.gz LUVLXIKPPNAHEF-UHFFFAOYSA-N 0 1 559.077 5.960 40 0 KKABMN O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100310040 554299495 /nfs/dbraw/zinc/29/94/95/554299495.db2.gz FSDFSNSLHHMDJM-XCVCLJGOSA-N 0 1 528.815 6.143 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc(I)ccc1Cl ZINC000100311283 554300986 /nfs/dbraw/zinc/30/09/86/554300986.db2.gz URXBEZAAWUVUHM-UHFFFAOYSA-N 0 1 590.462 5.302 40 0 KKABMN CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000100311837 554301323 /nfs/dbraw/zinc/30/13/23/554301323.db2.gz OCLYGJCSRFCWQT-CQSZACIVSA-N 0 1 540.439 6.267 40 0 KKABMN CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000044884983 554307919 /nfs/dbraw/zinc/30/79/19/554307919.db2.gz BCPYYGJGIZMSFU-QHCPKHFHSA-N 0 1 521.060 5.667 40 0 KKABMN COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)C3C(=O)C2[C@@H](c2ccc(OC)cc2)N[C@@H]3c2ccc(OC)cc2)cc1 ZINC000059641109 554416792 /nfs/dbraw/zinc/41/67/92/554416792.db2.gz SJYGOTYPICEFKJ-HEOWHWMBSA-N 0 1 564.682 5.994 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059852669 554452172 /nfs/dbraw/zinc/45/21/72/554452172.db2.gz DQSMTRCBAAWCAY-UHFFFAOYSA-N 0 1 598.706 5.530 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)c3ccccc3)cc2)c1 ZINC000059882437 554458415 /nfs/dbraw/zinc/45/84/15/554458415.db2.gz ZPWORRINBAXAQL-XIEYBQDHSA-N 0 1 549.048 6.337 40 0 KKABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059883812 554461318 /nfs/dbraw/zinc/46/13/18/554461318.db2.gz VILKKRJRUGRQBZ-UHFFFAOYSA-N 0 1 623.753 5.346 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059888161 554470297 /nfs/dbraw/zinc/47/02/97/554470297.db2.gz AZPXQUMHONVNPU-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccc(Cl)cc4)cc3)cc2)n1 ZINC000060028885 554496588 /nfs/dbraw/zinc/49/65/88/554496588.db2.gz BKRRTYAZFRMPDS-MUUNZHRXSA-N 0 1 608.145 5.574 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000060043105 554497193 /nfs/dbraw/zinc/49/71/93/554497193.db2.gz OUHMEYJBYQIMPU-NDEPHWFRSA-N 0 1 579.103 5.562 40 0 KKABMN Cc1c(Br)cc2c(c1Br)OC[C@@](CN1CCCCC1)(Sc1ccc(Cl)cc1)C2=O ZINC000100972304 554544499 /nfs/dbraw/zinc/54/44/99/554544499.db2.gz FGOJFHNLMHOSRD-JOCHJYFZSA-N 0 1 559.751 6.766 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3c(F)c(F)c(F)c(F)c3F)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988470 554549191 /nfs/dbraw/zinc/54/91/91/554549191.db2.gz ZQKPLQXRUKIIRU-UHFFFAOYSA-N 0 1 577.483 6.218 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(SC(Cl)(Cl)Cl)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988463 554549227 /nfs/dbraw/zinc/54/92/27/554549227.db2.gz XDCITZYWUBRAAI-UHFFFAOYSA-N 0 1 528.797 5.791 40 0 KKABMN Cc1c(Cl)cccc1-n1c(O)c2c(c1O)[C@H](c1cc3ccccc3nc1Cl)N(c1ccccc1)O2 ZINC000101038346 554567400 /nfs/dbraw/zinc/56/74/00/554567400.db2.gz XECHRCZXJANQFM-SGNDLWITSA-N 0 1 504.373 5.901 40 0 KKABMN 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/nfs/dbraw/zinc/89/41/29/554894129.db2.gz HYIHZOXHVDKUTQ-YIJKKJBMSA-N 0 1 594.755 7.748 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21c2ccccc2NC1=O ZINC000102191404 554894616 /nfs/dbraw/zinc/89/46/16/554894616.db2.gz SDVIFERUKJDMKH-RKVFUFCESA-N 0 1 546.711 6.864 40 0 KKABMN CC(C)Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191444 554894973 /nfs/dbraw/zinc/89/49/73/554894973.db2.gz QPAIKQZCNOUISO-QKJFBPPTSA-N 0 1 567.129 7.127 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](OC(=O)c1ccccc1)c1cccnc1 ZINC000102410721 554923386 /nfs/dbraw/zinc/92/33/86/554923386.db2.gz NUHDFIJMLCFSNM-OMBWCUILSA-N 0 1 569.723 9.085 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)[C@H](OC(=O)c1ccccc1)c1cccnc1 ZINC000102410725 554923550 /nfs/dbraw/zinc/92/35/50/554923550.db2.gz NUHDFIJMLCFSNM-YIGOQQBNSA-N 0 1 569.723 9.085 40 0 KKABMN 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CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000140049693 571454743 /nfs/dbraw/zinc/45/47/43/571454743.db2.gz VCQAGHHWELWXGY-UHFFFAOYSA-N 0 1 605.525 5.408 40 0 KKABMN Cc1c(C)c(S(=O)(=O)NC(=[NH2+])NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(C)c2c1OC(C)(C)CC2 ZINC000150339238 571457379 /nfs/dbraw/zinc/45/73/79/571457379.db2.gz ZZSYLAIWMWFQRW-PMERELPUSA-N 0 1 676.836 5.680 40 0 KKABMN CC(C)(C)C[C@@H]1N2[C@H](C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150365400 571464564 /nfs/dbraw/zinc/46/45/64/571464564.db2.gz RPMFQFBFADLWIT-FLUSFWMSSA-N 0 1 643.586 8.635 40 0 KKABMN O=C(Nc1nnc(S(=O)(=O)NCCCc2cccc3ccccc32)s1)c1ccc(Cl)cc1Cl ZINC000223364622 571465890 /nfs/dbraw/zinc/46/58/90/571465890.db2.gz CKRGMGCRYZJPER-UHFFFAOYSA-N 0 1 521.451 5.162 40 0 KKABMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1 ZINC000150383146 571467584 /nfs/dbraw/zinc/46/75/84/571467584.db2.gz 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/nfs/dbraw/zinc/45/00/01/552450001.db2.gz ITAMRBIZWGDOHW-UHFFFAOYSA-N 0 1 550.721 5.856 40 0 in-man KKABMN O=C(CNc1ccc(Cl)cc1Cl)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2c1O ZINC000005838425 552510627 /nfs/dbraw/zinc/51/06/27/552510627.db2.gz VHWBWHBJEXGPNM-JOCHJYFZSA-N 0 1 585.296 5.907 40 0 in-vitro KKABMN Cn1c2ccc(S(=O)(=O)Nc3cc4c5c(oc4c4ccccc34)CC[C@@H](C(C)(C)C)C5)cc2oc1=O ZINC000006142833 552544163 /nfs/dbraw/zinc/54/41/63/552544163.db2.gz VHMNXDOKZWYXKJ-MRXNPFEDSA-N 0 1 504.608 5.983 40 0 KKABMN COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1O ZINC000008892777 553176828 /nfs/dbraw/zinc/17/68/28/553176828.db2.gz OBQFXOPWKUWHDU-UHFFFAOYSA-N 0 1 500.201 5.750 40 0 KKABMN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)CC1 ZINC000009062942 553205270 /nfs/dbraw/zinc/20/52/70/553205270.db2.gz LZGBMURTRWLCHY-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(=C(O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000009109804 553209942 /nfs/dbraw/zinc/20/99/42/553209942.db2.gz RPAOVPSORWAUDF-BESNRVDSSA-N 0 1 525.048 6.237 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccc(N(C)C)cc1 ZINC000009185812 553217361 /nfs/dbraw/zinc/21/73/61/553217361.db2.gz XWLWNGQSDKWSHQ-AXWBNQNHSA-N 0 1 507.696 7.891 40 0 KKABMN CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 ZINC000013646356 553479791 /nfs/dbraw/zinc/47/97/91/553479791.db2.gz XWWXZZDXZFOINN-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000013676695 553482952 /nfs/dbraw/zinc/48/29/52/553482952.db2.gz KZOLYBFLHOEKMS-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(OCC)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000013770383 553489399 /nfs/dbraw/zinc/48/93/99/553489399.db2.gz FHDYXOUHSLSYQA-AWCRTANDSA-N 0 1 530.621 5.714 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013770383 553489402 /nfs/dbraw/zinc/48/94/02/553489402.db2.gz FHDYXOUHSLSYQA-AWCRTANDSA-N 0 1 530.621 5.714 40 0 KKABMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c(C(=O)Nc2ccccc2)c1C ZINC000014152502 553502992 /nfs/dbraw/zinc/50/29/92/553502992.db2.gz GLUXLPTWTFMJCQ-UHFFFAOYSA-N 0 1 521.624 5.001 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)c(C)c1 ZINC000014153323 553503202 /nfs/dbraw/zinc/50/32/02/553503202.db2.gz QSRUEYZTSZUFMZ-UHFFFAOYSA-N 0 1 514.047 5.396 40 0 KKABMN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000014153816 553503614 /nfs/dbraw/zinc/50/36/14/553503614.db2.gz NNSXMEQIZDKTJV-QGZVFWFLSA-N 0 1 514.047 5.538 40 0 KKABMN CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000014153680 553503647 /nfs/dbraw/zinc/50/36/47/553503647.db2.gz VJXHLWGIZAKUTH-SFHVURJKSA-N 0 1 514.047 5.538 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)c1 ZINC000014400522 553515401 /nfs/dbraw/zinc/51/54/01/553515401.db2.gz UZQWCNCXSQTQAX-QGZVFWFLSA-N 0 1 519.019 5.181 40 0 KKABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(Cl)cc3)c(O)c2ON1c1ccccc1 ZINC000018085509 553603704 /nfs/dbraw/zinc/60/37/04/553603704.db2.gz OATLEPQUFIVYPC-FKBYEOEOSA-N 0 1 513.775 5.162 40 0 KKABMN COc1ccccc1CN(Cc1ccccc1OC)[C@H]1C[C@@H](Cc2cc(CN3CCOCC3)on2)C1(C)C ZINC000072320749 553648023 /nfs/dbraw/zinc/64/80/23/553648023.db2.gz KGPBHAJPAQAIJB-RNAHPLFWSA-N 0 1 519.686 5.184 40 0 biogenic,in-vitro KKABMN CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)ccc1Cl ZINC000020454793 553652499 /nfs/dbraw/zinc/65/24/99/553652499.db2.gz CFKOYOITTPMTBM-UHFFFAOYSA-N 0 1 507.395 5.532 40 0 KKABMN O=C([O-])[C@H](c1ccccc1)[N@H+](Cc1ccc(OCc2ccccc2)cc1)CC(c1ccccc1)c1ccccc1 ZINC000073633171 553653812 /nfs/dbraw/zinc/65/38/12/553653812.db2.gz JVZHLWVPJLNZPL-DHUJRADRSA-N 0 1 527.664 7.726 40 0 KKABMN COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC ZINC000020490599 553661160 /nfs/dbraw/zinc/66/11/60/553661160.db2.gz UAGIEKCOUTWMCF-UHFFFAOYSA-N 0 1 503.020 5.047 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c(Cl)c1 ZINC000020491825 553665533 /nfs/dbraw/zinc/66/55/33/553665533.db2.gz QEOQTDQTSSKPLH-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1Cl ZINC000020494792 553667321 /nfs/dbraw/zinc/66/73/21/553667321.db2.gz GUOCFUDFWJFYGV-LJQANCHMSA-N 0 1 512.075 5.933 40 0 KKABMN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1Cl ZINC000020494792 553667323 /nfs/dbraw/zinc/66/73/23/553667323.db2.gz GUOCFUDFWJFYGV-LJQANCHMSA-N 0 1 512.075 5.933 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c1 ZINC000020060713 553672151 /nfs/dbraw/zinc/67/21/51/553672151.db2.gz ILKYBGWNWXYVDY-UUILKARUSA-N 0 1 507.395 5.463 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)nc2c1 ZINC000082185136 553675130 /nfs/dbraw/zinc/67/51/30/553675130.db2.gz HVLDVXZJLFFUDN-IEXCSMOPSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)cc3C)NC(=O)c3ccccc3)nc2c1 ZINC000082185136 553675134 /nfs/dbraw/zinc/67/51/34/553675134.db2.gz HVLDVXZJLFFUDN-IEXCSMOPSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2nc(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)[nH]c2c1 ZINC000082185136 553675137 /nfs/dbraw/zinc/67/51/37/553675137.db2.gz HVLDVXZJLFFUDN-IEXCSMOPSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c2ccccc2)cc1 ZINC000020104473 553688745 /nfs/dbraw/zinc/68/87/45/553688745.db2.gz BFZJPXINHIPPMF-HHHXNRCGSA-N 0 1 505.039 6.277 40 0 KKABMN CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000020108692 553691377 /nfs/dbraw/zinc/69/13/77/553691377.db2.gz RPPVLPCNLSLZBL-SANMLTNESA-N 0 1 520.607 5.454 40 0 KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000020110419 553693398 /nfs/dbraw/zinc/69/33/98/553693398.db2.gz OWBKFHDVCFORHU-XMMPIXPASA-N 0 1 501.048 5.975 40 0 KKABMN O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 ZINC000020767349 553697752 /nfs/dbraw/zinc/69/77/52/553697752.db2.gz OTGFALFTABVDBX-UHFFFAOYSA-N 0 1 519.022 6.526 40 0 KKABMN CCOC(=O)COc1cc2ccc(/C=C/c3ccccc3)nc2c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000022059117 553725113 /nfs/dbraw/zinc/72/51/13/553725113.db2.gz IXNUYBPDJWYUSO-ACCUITESSA-N 0 1 502.592 5.456 40 0 in-vitro KKABMN CC(C)C(=O)[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059570 553725183 /nfs/dbraw/zinc/72/51/83/553725183.db2.gz GQGGAQUHBXLZMT-KYJUHHDHSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866482 553763658 /nfs/dbraw/zinc/76/36/58/553763658.db2.gz UWOFYLZERAXXQQ-DHUJRADRSA-N 0 1 595.751 5.622 40 0 KKABMN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022871726 553765595 /nfs/dbraw/zinc/76/55/95/553765595.db2.gz OJUQEVJHABXDKE-JGCGQSQUSA-N 0 1 559.718 5.435 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCC(C)CC1 ZINC000026119340 553817551 /nfs/dbraw/zinc/81/75/51/553817551.db2.gz YSYUDKZESZPXIC-UHFFFAOYSA-N 0 1 506.999 5.754 40 0 KKABMN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000097954067 553821265 /nfs/dbraw/zinc/82/12/65/553821265.db2.gz AWTMRMZOPKALKI-AWCRTANDSA-N 0 1 534.568 5.274 40 0 KKABMN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000097954269 553822553 /nfs/dbraw/zinc/82/25/53/553822553.db2.gz AXWGVJBZYGTVMO-AWCRTANDSA-N 0 1 534.568 5.274 40 0 KKABMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000028866678 553843900 /nfs/dbraw/zinc/84/39/00/553843900.db2.gz PJZAEJPIRHSWQP-UHFFFAOYSA-N 0 1 548.731 7.540 40 0 KKABMN CCc1c(Cl)cc(NC(=O)[C@H](CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c(O)c1Cl ZINC000031494659 553861620 /nfs/dbraw/zinc/86/16/20/553861620.db2.gz LFDFDMAPABBGSE-QFIPXVFZSA-N 0 1 508.530 8.433 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000032116613 553864931 /nfs/dbraw/zinc/86/49/31/553864931.db2.gz HWGREMKBFOUBES-UHFFFAOYSA-N 0 1 509.743 7.129 40 0 KKABMN O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116435 553864903 /nfs/dbraw/zinc/86/49/03/553864903.db2.gz VNKQXPSOEWIBFR-UHFFFAOYSA-N 0 1 510.660 5.176 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(Cl)cc1 ZINC000032116619 553864968 /nfs/dbraw/zinc/86/49/68/553864968.db2.gz YQKGCPXEMVUALI-UHFFFAOYSA-N 0 1 502.777 5.743 40 0 KKABMN CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116468 553865009 /nfs/dbraw/zinc/86/50/09/553865009.db2.gz NDCUQTABPOIUJO-UHFFFAOYSA-N 0 1 502.228 5.223 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(COc2ccccc2)c1 ZINC000032116653 553865050 /nfs/dbraw/zinc/86/50/50/553865050.db2.gz MXCFJAHSCPGNQT-UHFFFAOYSA-N 0 1 515.363 6.794 40 0 KKABMN CN1CCN(c2ccccc2NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000033861701 553975507 /nfs/dbraw/zinc/97/55/07/553975507.db2.gz CETYBLNDZZSHOU-DHZHZOJOSA-N 0 1 515.466 5.532 40 0 KKABMN O=[P@](/C=C(/Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000097983672 554011125 /nfs/dbraw/zinc/01/11/25/554011125.db2.gz OLMVWPJYHIXGHM-YMPCWRSMSA-N 0 1 545.422 7.542 40 0 KKABMN O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000034930645 554033250 /nfs/dbraw/zinc/03/32/50/554033250.db2.gz IRQJPSIEYGADPC-WILXQHBCSA-N 0 1 536.760 6.301 40 0 KKABMN CC(C)C[C@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000100122539 554224687 /nfs/dbraw/zinc/22/46/87/554224687.db2.gz CTAJWSNPWCGOIY-SOFFMGJWSA-N 0 1 532.015 5.045 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039768063 554280603 /nfs/dbraw/zinc/28/06/03/554280603.db2.gz XAZKHTXFHWTNCI-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCN(C)CC2)cc1-c1ccccc1CO ZINC000043132223 554297459 /nfs/dbraw/zinc/29/74/59/554297459.db2.gz CUGOZHKFGSQBGD-UHFFFAOYSA-N 0 1 594.600 5.971 40 0 KKABMN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100308779 554297590 /nfs/dbraw/zinc/29/75/90/554297590.db2.gz REWXHBWLUBEGRP-UHFFFAOYSA-N 0 1 567.248 6.405 40 0 KKABMN CCc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100309147 554298237 /nfs/dbraw/zinc/29/82/37/554298237.db2.gz MROKQQLKLDAKMT-UHFFFAOYSA-N 0 1 526.412 5.417 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1I ZINC000100309533 554298831 /nfs/dbraw/zinc/29/88/31/554298831.db2.gz HBHDEJPUQUZGDC-UHFFFAOYSA-N 0 1 535.135 5.820 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)C(c1ccccc1)c1ccccc1 ZINC000100309909 554299589 /nfs/dbraw/zinc/29/95/89/554299589.db2.gz XRBXPHIFGXFFSM-UHFFFAOYSA-N 0 1 558.457 6.608 40 0 KKABMN O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000100310030 554299606 /nfs/dbraw/zinc/29/96/06/554299606.db2.gz MULOSZISEKZCJX-UHFFFAOYSA-N 0 1 529.037 5.116 40 0 KKABMN Cc1cc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)ccc1Cl ZINC000100310201 554300011 /nfs/dbraw/zinc/30/00/11/554300011.db2.gz NQVVORSLNNFAAT-UHFFFAOYSA-N 0 1 546.830 5.817 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccccc1Br ZINC000100310525 554300230 /nfs/dbraw/zinc/30/02/30/554300230.db2.gz TZUPGACPONSUSP-UHFFFAOYSA-N 0 1 547.228 5.852 40 0 KKABMN CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100310977 554300590 /nfs/dbraw/zinc/30/05/90/554300590.db2.gz VXVFHOCIDRTXCV-UHFFFAOYSA-N 0 1 526.412 5.877 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)n1 ZINC000044838931 554303725 /nfs/dbraw/zinc/30/37/25/554303725.db2.gz NNZHWYPPNRNHPU-UHFFFAOYSA-N 0 1 520.636 5.009 40 0 KKABMN Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)c1 ZINC000044874273 554307047 /nfs/dbraw/zinc/30/70/47/554307047.db2.gz WHRZSBJVXPEUMC-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN O=C(CSc1nc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n[nH]1)Nc1ccccc1-c1ccccc1 ZINC000100323482 554307175 /nfs/dbraw/zinc/30/71/75/554307175.db2.gz QLFIOMHHJDZXNI-UHFFFAOYSA-N 0 1 547.706 5.481 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000044946781 554310368 /nfs/dbraw/zinc/31/03/68/554310368.db2.gz YJTVHGQZXZZZJB-IBGZPJMESA-N 0 1 512.075 5.933 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000044946781 554310364 /nfs/dbraw/zinc/31/03/64/554310364.db2.gz YJTVHGQZXZZZJB-IBGZPJMESA-N 0 1 512.075 5.933 40 0 KKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000059662944 554420994 /nfs/dbraw/zinc/42/09/94/554420994.db2.gz HASRIPWUGSAWNO-KQDQWFAOSA-N 0 1 595.663 5.523 40 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KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)c1 ZINC000059924358 554475255 /nfs/dbraw/zinc/47/52/55/554475255.db2.gz STRBBENSTGYKRC-UHFFFAOYSA-N 0 1 540.619 5.098 40 0 KKABMN Cc1ccc2c(c1C)NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059932651 554481781 /nfs/dbraw/zinc/48/17/81/554481781.db2.gz YOTKJXYNGWBHAW-XWXJLYGMSA-N 0 1 527.624 5.471 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3Cl)cc2)c(OC)c1 ZINC000060028144 554490513 /nfs/dbraw/zinc/49/05/13/554490513.db2.gz NPQJBZBRRGYMAO-UHFFFAOYSA-N 0 1 616.117 5.520 40 0 KKABMN C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028502 554492950 /nfs/dbraw/zinc/49/29/50/554492950.db2.gz CQWXAVSSLWHTGB-SFHVURJKSA-N 0 1 566.045 6.644 40 0 KKABMN C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028502 554492952 /nfs/dbraw/zinc/49/29/52/554492952.db2.gz 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585.715 5.263 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Br)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000101064365 554571447 /nfs/dbraw/zinc/57/14/47/554571447.db2.gz FSIUZZMJEWPRPO-WASVBOSJSA-N 0 1 569.499 6.428 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101097003 554584691 /nfs/dbraw/zinc/58/46/91/554584691.db2.gz BOFLRWNUAIVPMS-KCHLEUMXSA-N 0 1 500.595 5.624 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101171160 554661746 /nfs/dbraw/zinc/66/17/46/554661746.db2.gz KXJMVBKSEQZRNO-PKTNWEFCSA-N 0 1 500.595 5.624 40 0 KKABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1Br ZINC000101200827 554672803 /nfs/dbraw/zinc/67/28/03/554672803.db2.gz TWXMRUSISZIMHZ-FKBYEOEOSA-N 0 1 513.775 5.162 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(OC)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101229189 554689204 /nfs/dbraw/zinc/68/92/04/554689204.db2.gz SEBWNEDSEFFUBN-KCHLEUMXSA-N 0 1 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CCCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000102885233 555115100 /nfs/dbraw/zinc/11/51/00/555115100.db2.gz BXXVVYZUTAEBKP-GSDHBNRESA-N 0 1 551.437 5.688 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21 ZINC000102886077 555116377 /nfs/dbraw/zinc/11/63/77/555116377.db2.gz FPLRWFVCYHKRFR-UHLQNUQBSA-N 0 1 560.631 5.723 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)C(=C(O)c1ccc(Cl)cc1Cl)[C@@]21C(=O)Nc2ccccc21 ZINC000102894586 555132420 /nfs/dbraw/zinc/13/24/20/555132420.db2.gz BWEQFPMJXCVAOS-NIWNGRQCSA-N 0 1 559.493 6.972 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102894550 555132515 /nfs/dbraw/zinc/13/25/15/555132515.db2.gz ULZKVTIAJPOSSB-NGDRWEMDSA-N 0 1 599.481 6.478 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000102931168 555158667 /nfs/dbraw/zinc/15/86/67/555158667.db2.gz OIRWBXMOGKGXBN-PKTNWEFCSA-N 0 1 599.437 5.728 40 0 KKABMN Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21 ZINC000103520004 555425362 /nfs/dbraw/zinc/42/53/62/555425362.db2.gz RPUKYEYTCDNLPT-SEAFADMZSA-N 0 1 563.416 5.090 40 0 KKABMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103520881 555426115 /nfs/dbraw/zinc/42/61/15/555426115.db2.gz VWLYEPWPZOISMM-JCUDBWTNSA-N 0 1 544.582 5.690 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1Cl)C(=C(O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103521481 555426428 /nfs/dbraw/zinc/42/64/28/555426428.db2.gz IMJXXWXDHQVWRC-CDACFMRSSA-N 0 1 545.038 6.586 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc(Cl)cc1)C(=C(O)c1ccccc1)[C@]21C(=O)Nc2ccccc21 ZINC000103521233 555426441 /nfs/dbraw/zinc/42/64/41/555426441.db2.gz BRXVSJPHZYSPQO-YQQRZDPSSA-N 0 1 545.038 6.586 40 0 KKABMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000103522828 555427252 /nfs/dbraw/zinc/42/72/52/555427252.db2.gz AOQJUWHDEYTHRR-YSRRZRNESA-N 0 1 545.466 6.582 40 0 KKABMN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccc4c(c3)OCO4)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000103555972 555446230 /nfs/dbraw/zinc/44/62/30/555446230.db2.gz GMPLVWGCLIWWDZ-CUTZTJRCSA-N 0 1 584.628 5.670 40 0 KKABMN COc1ccc([C@@H](NCc2ccccc2)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000103616185 555456266 /nfs/dbraw/zinc/45/62/66/555456266.db2.gz MTRCMXSXBNSWIM-LIWFBSEBSA-N 0 1 583.794 9.632 40 0 KKABMN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)c[nH]1)C(C)C ZINC000150607150 562848054 /nfs/dbraw/zinc/84/80/54/562848054.db2.gz LCHMHYPWGWYXEL-ZYADHFCISA-N 0 1 762.912 6.861 40 0 in-man KKABMN CCC(CC)c1cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccc(C(C)=O)cc2)nc(-c2ccncc2)n1 ZINC000008623031 565097262 /nfs/dbraw/zinc/09/72/62/565097262.db2.gz MSZXTWAIVPRXLB-OIKPOIBNSA-N 0 1 526.685 5.644 40 0 biogenic,in-vitro KKABMN CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccc(C(C)=O)cc2)nc(-c2ccncc2)n1 ZINC000008623031 565097267 /nfs/dbraw/zinc/09/72/67/565097267.db2.gz MSZXTWAIVPRXLB-OIKPOIBNSA-N 0 1 526.685 5.644 40 0 biogenic,in-vitro KKABMN C[C@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000222593110 571374534 /nfs/dbraw/zinc/37/45/34/571374534.db2.gz RUEGWTVMXNDYQY-CYBMUJFWSA-N 0 1 513.472 5.132 40 0 KKABMN CCc1cccc(C(C)C)c1NC(=O)C(O)=CC(=O)c1sc(Nc2c(CC)cccc2C(C)(C)C)nc1C ZINC000104301137 571378746 /nfs/dbraw/zinc/37/87/46/571378746.db2.gz RUIBDUBBYWPDKX-UHFFFAOYSA-N 0 1 533.738 7.521 40 0 KKABMN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3Cl)c3ccccc3n2)cc1 ZINC000104479736 571381121 /nfs/dbraw/zinc/38/11/21/571381121.db2.gz FRNBKMZGVYYJQG-UHFFFAOYSA-N 0 1 574.058 6.626 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)cc1C ZINC000222683207 571383944 /nfs/dbraw/zinc/38/39/44/571383944.db2.gz NYVMRTMGDXEVCD-KRWDZBQOSA-N 0 1 501.004 5.020 40 0 KKABMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Cl)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658110 571384445 /nfs/dbraw/zinc/38/44/45/571384445.db2.gz MPQBOFWWGWAQPR-NFYDWNOTSA-N 0 1 565.478 5.348 40 0 KKABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c1 ZINC000105303207 571392811 /nfs/dbraw/zinc/39/28/11/571392811.db2.gz UJGMWBZNTNDWQS-DHZHZOJOSA-N 0 1 573.502 5.318 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)cc2)c(OC)c1 ZINC000105871140 571409000 /nfs/dbraw/zinc/40/90/00/571409000.db2.gz YYRIHWONNIRPRZ-UHFFFAOYSA-N 0 1 616.117 5.235 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c(C)c1 ZINC000105994403 571410014 /nfs/dbraw/zinc/41/00/14/571410014.db2.gz XQFHYQQGOCKZAK-UHFFFAOYSA-N 0 1 537.106 7.302 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c1C ZINC000106380176 571412407 /nfs/dbraw/zinc/41/24/07/571412407.db2.gz TVZYIGFDAFCGSP-UHFFFAOYSA-N 0 1 519.066 6.600 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(Cl)cccc3Cl)ccc2Cl)c1 ZINC000106444285 571412636 /nfs/dbraw/zinc/41/26/36/571412636.db2.gz DDTIKIOVBSMULB-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)cc1 ZINC000107543215 571420142 /nfs/dbraw/zinc/42/01/42/571420142.db2.gz VODMGZMZDAKIPO-UHFFFAOYSA-N 0 1 600.118 5.901 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)c(C)c1 ZINC000107612596 571420552 /nfs/dbraw/zinc/42/05/52/571420552.db2.gz GRDDVZZUZGTCPB-UHFFFAOYSA-N 0 1 549.136 7.550 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1Cl ZINC000108047318 571422045 /nfs/dbraw/zinc/42/20/45/571422045.db2.gz HIPLVUPZNAYTCB-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)CC2)cc1 ZINC000108587077 571426495 /nfs/dbraw/zinc/42/64/95/571426495.db2.gz LRLJPCIHUNLKHI-UHFFFAOYSA-N 0 1 531.600 5.665 40 0 KKABMN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000109028042 571428040 /nfs/dbraw/zinc/42/80/40/571428040.db2.gz AXCVPOUXEHLJJH-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)cc1 ZINC000109342214 571428966 /nfs/dbraw/zinc/42/89/66/571428966.db2.gz WIBILDRZFSGASR-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1 ZINC000110215650 571430885 /nfs/dbraw/zinc/43/08/85/571430885.db2.gz AUDYSYCEAVUKFW-UHFFFAOYSA-N 0 1 535.485 5.439 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)c1C ZINC000223129927 571434577 /nfs/dbraw/zinc/43/45/77/571434577.db2.gz CPQNKCXWNKIRJS-UHFFFAOYSA-N 0 1 511.094 5.610 40 0 KKABMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3OCC)n[nH]2)c(C(=O)Nc2ccccc2)c1C ZINC000112258292 571437685 /nfs/dbraw/zinc/43/76/85/571437685.db2.gz USYIXAZRECBKKB-UHFFFAOYSA-N 0 1 565.677 5.400 40 0 KKABMN O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@@H]1C1CCCCC1 ZINC000139045355 571452863 /nfs/dbraw/zinc/45/28/63/571452863.db2.gz QIIVJLHCZUTGSD-YWEHKCAJSA-N 0 1 559.823 5.744 40 0 in-vitro KKABMN O=C(Nc1ncc(SCCN2CCCC2)s1)[C@@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1 ZINC000139045447 571452905 /nfs/dbraw/zinc/45/29/05/571452905.db2.gz QIIVJLHCZUTGSD-RBJSKKJNSA-N 0 1 559.823 5.744 40 0 in-vitro KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000140028172 571454386 /nfs/dbraw/zinc/45/43/86/571454386.db2.gz TXUUFZBMUVJSSN-UHFFFAOYSA-N 0 1 613.721 5.234 40 0 KKABMN COc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1C(C)C ZINC000223302721 571457791 /nfs/dbraw/zinc/45/77/91/571457791.db2.gz RYBLGHPMRSWIEQ-IBGZPJMESA-N 0 1 515.075 6.381 40 0 KKABMN CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc2O1 ZINC000223310844 571459078 /nfs/dbraw/zinc/45/90/78/571459078.db2.gz AQNKQXGFWHWOCR-DEOSSOPVSA-N 0 1 527.086 6.570 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150419077 571486751 /nfs/dbraw/zinc/48/67/51/571486751.db2.gz PEJWZSVCSMCFQF-HREFQMLDSA-N 0 1 631.570 7.504 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150419073 571486756 /nfs/dbraw/zinc/48/67/56/571486756.db2.gz PEJWZSVCSMCFQF-GCLYCDDRSA-N 0 1 631.570 7.504 40 0 KKABMN O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000150428320 571491976 /nfs/dbraw/zinc/49/19/76/571491976.db2.gz HFKVUXRQAYZYBS-JGWSBFIMSA-N 0 1 681.586 7.755 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4Cl)cc3)ccc2Cl)cc1 ZINC000150435230 571495268 /nfs/dbraw/zinc/49/52/68/571495268.db2.gz FFCBXXRIJRUUMU-UHFFFAOYSA-N 0 1 624.955 6.809 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000150436162 571496055 /nfs/dbraw/zinc/49/60/55/571496055.db2.gz TYPIJALXYWINCD-UHFFFAOYSA-N 0 1 630.144 5.300 40 0 KKABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c(C)n1CCCN1CCOCC1 ZINC000224264045 571509533 /nfs/dbraw/zinc/50/95/33/571509533.db2.gz BMYRMQXRUKIWLP-NSOVKSMOSA-N 0 1 503.716 5.016 40 0 KKABMN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1 ZINC000150662138 571527694 /nfs/dbraw/zinc/52/76/94/571527694.db2.gz TVGNSDOGCLLGGR-RAENBFLTSA-N 0 1 694.953 10.888 40 0 KKABMN CC(C)(C)C[C@@H]1N2[C@H](C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 ZINC000150663380 571528165 /nfs/dbraw/zinc/52/81/65/571528165.db2.gz RPMFQFBFADLWIT-QZPCWIGHSA-N 0 1 643.586 8.635 40 0 KKABMN COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000163246947 571533945 /nfs/dbraw/zinc/53/39/45/571533945.db2.gz SBZGSOBOPGPQEX-YXDQGSNCSA-N 0 1 624.354 5.558 40 0 KKABMN COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5O)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000163287830 571534910 /nfs/dbraw/zinc/53/49/10/571534910.db2.gz OJBGFAUZZFKOBA-LNXFQTKESA-N 0 1 654.380 5.567 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1CCCN1CCOCC1 ZINC000224491693 571559006 /nfs/dbraw/zinc/55/90/06/571559006.db2.gz GIRSMXNJILOPHR-IZZNHLLZSA-N 0 1 554.558 5.162 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000197821458 571564508 /nfs/dbraw/zinc/56/45/08/571564508.db2.gz XMLDEQAJDXGZCV-UHFFFAOYSA-N 0 1 650.562 5.645 40 0 KKABMN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 ZINC000197822960 571564731 /nfs/dbraw/zinc/56/47/31/571564731.db2.gz VOVXAEANGWWGPY-UHFFFAOYSA-N 0 1 687.796 6.161 40 0 KKABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000197824154 571564967 /nfs/dbraw/zinc/56/49/67/571564967.db2.gz CIJUWRQEYTZDSO-UHFFFAOYSA-N 0 1 671.819 5.459 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000197823903 571565054 /nfs/dbraw/zinc/56/50/54/571565054.db2.gz YRICZLAQWIDYLN-UHFFFAOYSA-N 0 1 664.589 5.954 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000197828388 571565434 /nfs/dbraw/zinc/56/54/34/571565434.db2.gz YKLAXGZXTBPEEY-UHFFFAOYSA-N 0 1 637.780 5.770 40 0 KKABMN Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000197857151 571565926 /nfs/dbraw/zinc/56/59/26/571565926.db2.gz IGUOAMNDXLGKIQ-UHFFFAOYSA-N 0 1 647.178 6.492 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000198314624 571567408 /nfs/dbraw/zinc/56/74/08/571567408.db2.gz YMLCMCCUKXYANT-UHFFFAOYSA-N 0 1 660.170 5.309 40 0 KKABMN Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)s2)cc1 ZINC000223909560 571573147 /nfs/dbraw/zinc/57/31/47/571573147.db2.gz VARAJKWKJWEZGR-UHFFFAOYSA-N 0 1 513.044 5.837 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2Cl)c1C ZINC000223964170 571584788 /nfs/dbraw/zinc/58/47/88/571584788.db2.gz QKOUHSFTHBPLDD-UHFFFAOYSA-N 0 1 515.075 5.864 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2Cl)c(C)c1 ZINC000223966225 571585286 /nfs/dbraw/zinc/58/52/86/571585286.db2.gz DJWHMNXXKMFNNQ-UHFFFAOYSA-N 0 1 506.027 5.996 40 0 KKABMN CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000223966624 571585312 /nfs/dbraw/zinc/58/53/12/571585312.db2.gz KIHULMGCIOKYAS-UHFFFAOYSA-N 0 1 501.048 5.519 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc2Cl)c1 ZINC000223968044 571585588 /nfs/dbraw/zinc/58/55/88/571585588.db2.gz NNLQLAOFEXZTKI-UHFFFAOYSA-N 0 1 504.995 6.909 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1 ZINC000215959942 571589637 /nfs/dbraw/zinc/58/96/37/571589637.db2.gz UJIFHJYWDBRKDV-UHFFFAOYSA-N 0 1 525.479 5.983 40 0 KKABMN CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)cc2)CC1 ZINC000216008924 571591722 /nfs/dbraw/zinc/59/17/22/571591722.db2.gz PDWCSQRKVGVOBI-UHFFFAOYSA-N 0 1 532.493 6.278 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc2Cl)c1 ZINC000216403805 571596007 /nfs/dbraw/zinc/59/60/07/571596007.db2.gz RDLWCEIEGJBDKY-UHFFFAOYSA-N 0 1 576.118 7.251 40 0 KKABMN Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2C)c1 ZINC000224663063 571598557 /nfs/dbraw/zinc/59/85/57/571598557.db2.gz YVRAHRAJJNUENR-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1Cl ZINC000224048225 571601864 /nfs/dbraw/zinc/60/18/64/571601864.db2.gz GKTIKESSUKELDK-WDYNHAJCSA-N 0 1 584.186 5.078 40 0 KKABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2)cc1 ZINC000224681482 571602526 /nfs/dbraw/zinc/60/25/26/571602526.db2.gz AMTYRTDUGRWJKP-UHFFFAOYSA-N 0 1 512.075 5.365 40 0 KKABMN CSc1ccc([C@@H]2c3c(O)n(-c4ccc(C(F)(F)F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000222194979 571604900 /nfs/dbraw/zinc/60/49/00/571604900.db2.gz HECZOTKELIKMLZ-BHDDXSALSA-N 0 1 518.944 6.132 40 0 KKABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c(C)n1CCCN1CCOCC1 ZINC000224087116 571608081 /nfs/dbraw/zinc/60/80/81/571608081.db2.gz INIPNWOESDGTSW-LOYHVIPDSA-N 0 1 574.795 5.302 40 0 KKABMN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1Cl ZINC000224955034 571633477 /nfs/dbraw/zinc/63/34/77/571633477.db2.gz JVMREJNUAFNHOH-RRPNLBNLSA-N 0 1 540.133 5.061 40 0 KKABMN CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4)c3)ccc21 ZINC000225091598 571646455 /nfs/dbraw/zinc/64/64/55/571646455.db2.gz YVNPBVJGKVXEIO-UHFFFAOYSA-N 0 1 502.017 5.098 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1CCCN1CCOCC1 ZINC000225367101 571731125 /nfs/dbraw/zinc/73/11/25/571731125.db2.gz LFEGCCAZKIOKPE-IOWSJCHKSA-N 0 1 559.780 5.721 40 0 KKABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1CCCN1CCOCC1 ZINC000225367071 571731225 /nfs/dbraw/zinc/73/12/25/571731225.db2.gz LFEGCCAZKIOKPE-JSOSNVBQSA-N 0 1 559.780 5.721 40 0 KKABMN O=C(Nc1nnc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1)c1ccc(Cl)cc1Cl ZINC000225396367 571766116 /nfs/dbraw/zinc/76/61/16/571766116.db2.gz YXZISRPYEKSMJL-UHFFFAOYSA-N 0 1 531.752 5.570 40 0 KKABMN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1Cl ZINC000225790145 572068526 /nfs/dbraw/zinc/06/85/26/572068526.db2.gz JAUIKGCBQJYKKQ-UHFFFAOYSA-N 0 1 537.446 5.396 40 0 KKABMN CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000225857088 572077806 /nfs/dbraw/zinc/07/78/06/572077806.db2.gz NIWLAWAOUAVREA-DGYQRODGSA-N 0 1 602.731 8.745 40 0 KKABMN COC(OC)c1c(O)c2c3c4c(C)c(O)c2c(O)c1NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263593702 572127278 /nfs/dbraw/zinc/12/72/78/572127278.db2.gz BOWLQQJFDGRYHV-UXLUXDHPSA-N 0 1 771.857 5.046 40 0 KKABMN Cc1c(Br)ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)c1C ZINC000408543063 572211705 /nfs/dbraw/zinc/21/17/05/572211705.db2.gz NHJWZYLZCGIEPM-UHFFFAOYSA-N 0 1 512.227 5.050 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000408543266 572212356 /nfs/dbraw/zinc/21/23/56/572212356.db2.gz CKEXEKQETRXCFV-UHFFFAOYSA-N 0 1 593.727 5.783 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4Cl)cc3)ccc2Cl)c1 ZINC000408544273 572215149 /nfs/dbraw/zinc/21/51/49/572215149.db2.gz DNKKVHUDYLLOHO-UHFFFAOYSA-N 0 1 638.982 7.118 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)cc1 ZINC000408545250 572218511 /nfs/dbraw/zinc/21/85/11/572218511.db2.gz JPLIXACLZDLKJA-UHFFFAOYSA-N 0 1 600.118 5.819 40 0 KKABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 ZINC000408545506 572218928 /nfs/dbraw/zinc/21/89/28/572218928.db2.gz SXFOERGQFGNRCH-UHFFFAOYSA-N 0 1 598.548 5.541 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)ccc2Cl)c(C)c1 ZINC000408546171 572221915 /nfs/dbraw/zinc/22/19/15/572221915.db2.gz REVAODWNMTUEBV-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)cc1 ZINC000408546205 572222201 /nfs/dbraw/zinc/22/22/01/572222201.db2.gz RJXRPEMZVOJNOH-UHFFFAOYSA-N 0 1 500.020 5.087 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)c1 ZINC000408546418 572222534 /nfs/dbraw/zinc/22/25/34/572222534.db2.gz SHJXHOIKIFPCAV-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Cl)cc1C ZINC000408546833 572224202 /nfs/dbraw/zinc/22/42/02/572224202.db2.gz GSPOYAWAJCCIIJ-UHFFFAOYSA-N 0 1 562.113 5.185 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)cc1 ZINC000408547338 572225101 /nfs/dbraw/zinc/22/51/01/572225101.db2.gz INYZDNBZDQQEOO-UHFFFAOYSA-N 0 1 600.118 5.819 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000408547539 572226301 /nfs/dbraw/zinc/22/63/01/572226301.db2.gz ZMMODLRRBMQAJK-UHFFFAOYSA-N 0 1 610.035 6.213 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3)ccc2Cl)c1C ZINC000408547538 572226345 /nfs/dbraw/zinc/22/63/45/572226345.db2.gz ZLJPNVCWEQEDRA-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)cc1 ZINC000408547841 572227342 /nfs/dbraw/zinc/22/73/42/572227342.db2.gz NRUJNUSRNKBESX-UHFFFAOYSA-N 0 1 586.091 5.593 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccc(C)cc4)cc3)cc2)c1 ZINC000408548130 572227859 /nfs/dbraw/zinc/22/78/59/572227859.db2.gz PORZAYBDVFXOQU-UHFFFAOYSA-N 0 1 548.686 6.358 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)cc1 ZINC000408549070 572231091 /nfs/dbraw/zinc/23/10/91/572231091.db2.gz WLLCMWJVXBGLSH-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2Cl)c1 ZINC000408549529 572232195 /nfs/dbraw/zinc/23/21/95/572232195.db2.gz ZMJJTDCMDQNSPI-UHFFFAOYSA-N 0 1 527.429 7.147 40 0 KKABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c1 ZINC000408573776 572259188 /nfs/dbraw/zinc/25/91/88/572259188.db2.gz ODBZGMSSTFECMN-DHZHZOJOSA-N 0 1 514.409 5.444 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)ccc1Cl ZINC000408611115 572276425 /nfs/dbraw/zinc/27/64/25/572276425.db2.gz RQIOHGKILZIYII-UHFFFAOYSA-N 0 1 526.058 5.718 40 0 KKABMN CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000408615661 572278264 /nfs/dbraw/zinc/27/82/64/572278264.db2.gz BWFZGOWANSHJHN-UHFFFAOYSA-N 0 1 515.031 5.967 40 0 KKABMN COc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(OC)cc1Cl ZINC000408635950 572292812 /nfs/dbraw/zinc/29/28/12/572292812.db2.gz KHIOPPZXBGKYIA-UHFFFAOYSA-N 0 1 528.936 5.738 40 0 KKABMN CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N2 ZINC000253740525 572301956 /nfs/dbraw/zinc/30/19/56/572301956.db2.gz VFYNXKZVOUXHDX-DUSPKOIISA-N 0 1 810.938 5.296 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cccn3-c3ccccc3Cl)C2)ccc1Cl ZINC000257237087 572309888 /nfs/dbraw/zinc/30/98/88/572309888.db2.gz HFDIMHILRMYONT-SSEXGKCCSA-N 0 1 556.534 6.003 40 0 KKABMN C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(CCCN3CCOCC3)Cc3cccc(Cl)c3)cc1OC2(C)C ZINC000257251418 572311195 /nfs/dbraw/zinc/31/11/95/572311195.db2.gz JQRSORMZKCEFMV-STODOFRLSA-N 0 1 619.246 7.671 40 0 KKABMN Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C4CCCCC4)c3)C2)ccc1Cl ZINC000257287731 572314609 /nfs/dbraw/zinc/31/46/09/572314609.db2.gz PRGQSTHMLQXKMQ-LJAQVGFWSA-N 0 1 529.125 5.260 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccnn3C(C)C)C2)ccc1Cl ZINC000257291437 572315000 /nfs/dbraw/zinc/31/50/00/572315000.db2.gz QGYYATSPYMZMRA-SSEXGKCCSA-N 0 1 523.121 6.136 40 0 KKABMN Cc1nn(C)cc1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257319016 572317674 /nfs/dbraw/zinc/31/76/74/572317674.db2.gz VQISHCVNRCZHQV-GDLZYMKVSA-N 0 1 509.094 5.400 40 0 KKABMN CCc1nc(C)c(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)[nH]1 ZINC000257325912 572318270 /nfs/dbraw/zinc/31/82/70/572318270.db2.gz WUYZUZJOFCBZDC-SSEXGKCCSA-N 0 1 523.121 5.952 40 0 KKABMN O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000067997812 1069681416 /nfs/dbraw/zinc/68/14/16/1069681416.db2.gz NYNOXQKYMUGVGH-FTJBHMTQSA-N 0 1 690.480 6.467 40 0 KKABMN C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1Nc1ccccc1 ZINC000408811725 1069742304 /nfs/dbraw/zinc/74/23/04/1069742304.db2.gz RPIYCYVYVAHSEQ-NQUKFLFOSA-N 0 1 551.324 6.971 40 0 KKABMN O=C1OC(c2sc3cc(Br)ccc3c2Cl)=N/C1=C/c1cc(Br)cc(Br)c1O ZINC000408839244 1070040262 /nfs/dbraw/zinc/04/02/62/1070040262.db2.gz PILLBUOPMPQVOW-UUILKARUSA-N 0 1 592.490 6.892 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000408920662 1070227091 /nfs/dbraw/zinc/22/70/91/1070227091.db2.gz MBOGIKQRQKFMIX-UHFFFAOYSA-N 0 1 629.104 6.734 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000408927439 1070247138 /nfs/dbraw/zinc/24/71/38/1070247138.db2.gz VAMXFHYHCCEWSD-UHFFFAOYSA-N 0 1 607.754 5.762 40 0 KKABMN COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n21 ZINC000408933318 1070265253 /nfs/dbraw/zinc/26/52/53/1070265253.db2.gz ANLNWKPWQZBGFM-YMAYPHAPSA-N 0 1 656.780 5.079 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCc2ccc(Cl)cc2Cl)=N[C@@H]1c1cccc(Br)c1 ZINC000408985779 1070346735 /nfs/dbraw/zinc/34/67/35/1070346735.db2.gz AWSZYVGVVZBQEZ-LJQANCHMSA-N 0 1 514.272 6.527 40 0 KKABMN C=C1N=C(SCc2ccc(Cl)cc2Cl)N[C@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000408985779 1070346751 /nfs/dbraw/zinc/34/67/51/1070346751.db2.gz AWSZYVGVVZBQEZ-LJQANCHMSA-N 0 1 514.272 6.527 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c(Cl)c1Cl ZINC000409119267 1070545394 /nfs/dbraw/zinc/54/53/94/1070545394.db2.gz SHJCLZIISXQKOH-UHFFFAOYSA-N 0 1 521.831 5.257 40 0 KKABMN COc1cc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)ccc1OCCCn1ccnc1 ZINC000585271805 1071023477 /nfs/dbraw/zinc/02/34/77/1071023477.db2.gz OQLJRSNEDPKPML-UHFFFAOYSA-N 0 1 514.066 5.037 40 0 KKABMN CC(C)[C@@H]1C[C@H](c2ccccc2Cl)CO[C@H]1c1cccc(OCC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)c1 ZINC000585293874 1071046894 /nfs/dbraw/zinc/04/68/94/1071046894.db2.gz BKGQIQVPKQXJKF-AMAALNMCSA-N 0 1 572.027 7.770 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000408926139 1071075422 /nfs/dbraw/zinc/07/54/22/1071075422.db2.gz PGGXKPMLHFJIAN-UHFFFAOYSA-N 0 1 609.579 6.364 40 0 KKABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408925314 1071077859 /nfs/dbraw/zinc/07/78/59/1071077859.db2.gz MEAQNWBVVZGQKR-UHFFFAOYSA-N 0 1 639.752 5.046 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(OC)c(Br)c3)cc2)c1 ZINC000408922356 1071091787 /nfs/dbraw/zinc/09/17/87/1071091787.db2.gz ZQADWGGGCPZSTN-UHFFFAOYSA-N 0 1 704.621 5.418 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000408920794 1071098313 /nfs/dbraw/zinc/09/83/13/1071098313.db2.gz NFJBMHDSXKGQPY-UHFFFAOYSA-N 0 1 558.679 5.197 40 0 KKABMN CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000408920866 1071098871 /nfs/dbraw/zinc/09/88/71/1071098871.db2.gz QCLRDHGLIYKZTC-UHFFFAOYSA-N 0 1 623.753 5.209 40 0 KKABMN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000408920852 1071099239 /nfs/dbraw/zinc/09/92/39/1071099239.db2.gz PNHHSYUXMXPRFH-UHFFFAOYSA-N 0 1 646.143 5.001 40 0 KKABMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000263599671 1071323766 /nfs/dbraw/zinc/32/37/66/1071323766.db2.gz JELTWYVKSXGXBP-BKHAATOBSA-N 0 1 842.042 8.031 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCCC1 ZINC000408715026 1071471880 /nfs/dbraw/zinc/47/18/80/1071471880.db2.gz XJCHPPNENCPGPM-UHFFFAOYSA-N 0 1 531.099 6.671 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 ZINC000408712221 1071488010 /nfs/dbraw/zinc/48/80/10/1071488010.db2.gz WOHZSWODTKIKCU-UHFFFAOYSA-N 0 1 597.690 5.162 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3C)cc2)c(OC)c1 ZINC000408711536 1071494773 /nfs/dbraw/zinc/49/47/73/1071494773.db2.gz UZVADKLPXCUXKG-UHFFFAOYSA-N 0 1 595.699 5.175 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)c1 ZINC000408711236 1071501738 /nfs/dbraw/zinc/50/17/38/1071501738.db2.gz KHWDSYJYCKVPLY-UHFFFAOYSA-N 0 1 534.659 6.049 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000408710496 1071508907 /nfs/dbraw/zinc/50/89/07/1071508907.db2.gz WNWPTSLIZSLLIN-UHFFFAOYSA-N 0 1 552.018 6.010 40 0 KKABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3)CC2)cc1 ZINC000408710389 1071508970 /nfs/dbraw/zinc/50/89/70/1071508970.db2.gz BFDODEZXAWHYMS-UHFFFAOYSA-N 0 1 566.045 6.319 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000408710412 1071507610 /nfs/dbraw/zinc/50/76/10/1071507610.db2.gz PEMIJEKQORJLSU-UHFFFAOYSA-N 0 1 536.456 5.784 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408995073 1071555356 /nfs/dbraw/zinc/55/53/56/1071555356.db2.gz ILZMOQUHPCFMHR-WDONWYDGSA-N 0 1 625.928 5.066 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408993759 1071564346 /nfs/dbraw/zinc/56/43/46/1071564346.db2.gz XJNBCPVDBJZFNK-HSZRJFAPSA-N 0 1 502.036 5.256 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408992711 1071570566 /nfs/dbraw/zinc/57/05/66/1071570566.db2.gz BGLJYZBRHMRIIM-BQKWAYIGSA-N 0 1 780.447 5.572 40 0 KKABMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408729994 1071588845 /nfs/dbraw/zinc/58/88/45/1071588845.db2.gz MOUNIBRTFHANRQ-JUTHHCEFSA-N 0 1 817.237 5.736 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(F)cc1)OCc1ccccc1 ZINC000408738564 1071609201 /nfs/dbraw/zinc/60/92/01/1071609201.db2.gz SHXTUPMOVJNHGO-FQEVSTJZSA-N 0 1 660.221 5.217 40 0 KKABMN CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc2c(c1)oc1ccccc12 ZINC000409002683 1071640197 /nfs/dbraw/zinc/64/01/97/1071640197.db2.gz PBKHHLQYZQJTDB-HXUWFJFHSA-N 0 1 698.295 6.575 40 0 KKABMN C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002006 1071642332 /nfs/dbraw/zinc/64/23/32/1071642332.db2.gz LNUAJJYXJQUZQK-IPHXSNPTSA-N 0 1 662.306 5.134 40 0 KKABMN C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000409002007 1071642424 /nfs/dbraw/zinc/64/24/24/1071642424.db2.gz LNUAJJYXJQUZQK-LPTQZCDUSA-N 0 1 662.306 5.134 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(F)cc1)OCc1ccccc1 ZINC000409000119 1071651105 /nfs/dbraw/zinc/65/11/05/1071651105.db2.gz DTNOCWQQZWEPCH-NRFANRHFSA-N 0 1 703.242 5.004 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408781432 1071818271 /nfs/dbraw/zinc/81/82/71/1071818271.db2.gz SIARIJOJSXCDOR-DNQIBQKISA-N 0 1 613.892 5.196 40 0 KKABMN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(Br)c4O)c(=O)n32)cc1 ZINC000409077414 1072156728 /nfs/dbraw/zinc/15/67/28/1072156728.db2.gz DPJGOXJORBZOMK-JGTYQCAFSA-N 0 1 655.368 5.113 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)ccc2C)=N[C@H]1c1cccc(Br)c1 ZINC000409333593 1072352373 /nfs/dbraw/zinc/35/23/73/1072352373.db2.gz HZIYRUVRZFIKPR-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN C=C1N=C(SCC(=O)Nc2cc(C)ccc2C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409333593 1072352380 /nfs/dbraw/zinc/35/23/80/1072352380.db2.gz HZIYRUVRZFIKPR-QFIPXVFZSA-N 0 1 516.461 5.275 40 0 KKABMN CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1 ZINC000409333115 1072355561 /nfs/dbraw/zinc/35/55/61/1072355561.db2.gz CFAMRGOJLWVVDS-KRWDZBQOSA-N 0 1 730.131 5.226 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(Cl)c1Cl ZINC000409111733 1072391614 /nfs/dbraw/zinc/39/16/14/1072391614.db2.gz DTBRHDPEADDPQY-UHFFFAOYSA-N 0 1 515.440 5.220 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2cccc3ccccc32)c(OC)c1 ZINC000409370583 1072654011 /nfs/dbraw/zinc/65/40/11/1072654011.db2.gz APYYXYKQQPZXEK-LJAQVGFWSA-N 0 1 508.574 5.756 40 0 KKABMN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(OC(C)C)ccc3ccccc32)cc1 ZINC000409367619 1072669394 /nfs/dbraw/zinc/66/93/94/1072669394.db2.gz GEWLGWAKXAZYMM-UHFFFAOYSA-N 0 1 544.655 7.615 40 0 KKABMN CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)ccc1Cl ZINC000409170598 1072744210 /nfs/dbraw/zinc/74/42/10/1072744210.db2.gz WPKOLENAJQFYKO-CAOOACKPSA-N 0 1 726.714 5.497 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1C ZINC000409412093 1072789295 /nfs/dbraw/zinc/78/92/95/1072789295.db2.gz RAJDOPQVPJMAGX-NRFANRHFSA-N 0 1 562.091 6.501 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)ccc1Cl ZINC000409412127 1072789997 /nfs/dbraw/zinc/78/99/97/1072789997.db2.gz RUGRSJJHNCWXCM-UHFFFAOYSA-N 0 1 543.925 6.419 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)sc2c1CCCC2 ZINC000409411453 1072796168 /nfs/dbraw/zinc/79/61/68/1072796168.db2.gz XBRWVDMTPVBGSE-UHFFFAOYSA-N 0 1 519.044 5.428 40 0 KKABMN O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409411077 1072797731 /nfs/dbraw/zinc/79/77/31/1072797731.db2.gz TZEJVUDJBDDJIK-UHFFFAOYSA-N 0 1 521.082 6.933 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2Cl)c1 ZINC000409410969 1072799635 /nfs/dbraw/zinc/79/96/35/1072799635.db2.gz BOFFVPZFZGLNFS-UHFFFAOYSA-N 0 1 588.082 5.950 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000409410776 1072800766 /nfs/dbraw/zinc/80/07/66/1072800766.db2.gz PSAHQJRCNXSEKX-UHFFFAOYSA-N 0 1 514.047 5.540 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1C ZINC000409410844 1072801357 /nfs/dbraw/zinc/80/13/57/1072801357.db2.gz RBFUGLZCLSFYGZ-UHFFFAOYSA-N 0 1 523.079 7.161 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)sc2c1CCCC2 ZINC000409410890 1072801612 /nfs/dbraw/zinc/80/16/12/1072801612.db2.gz RYAGTIGZBZTIML-UHFFFAOYSA-N 0 1 533.071 5.737 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc2Cl)cc1C ZINC000409410632 1072801938 /nfs/dbraw/zinc/80/19/38/1072801938.db2.gz YWSOZIZEFVHWCF-UHFFFAOYSA-N 0 1 562.091 5.982 40 0 KKABMN O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409410714 1072802770 /nfs/dbraw/zinc/80/27/70/1072802770.db2.gz ORNMEMMCUPRJEO-UHFFFAOYSA-N 0 1 529.898 6.111 40 0 KKABMN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000409410513 1072803215 /nfs/dbraw/zinc/80/32/15/1072803215.db2.gz XSALKDYWBQRADC-UHFFFAOYSA-N 0 1 535.647 5.157 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000409410507 1072803304 /nfs/dbraw/zinc/80/33/04/1072803304.db2.gz NOTFLHRKEIKRQU-UHFFFAOYSA-N 0 1 565.673 5.166 40 0 KKABMN Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000409409939 1072807630 /nfs/dbraw/zinc/80/76/30/1072807630.db2.gz SAFNOYHTLDVDMZ-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1 ZINC000409409320 1072810373 /nfs/dbraw/zinc/81/03/73/1072810373.db2.gz HKCTYKWJDDRKSO-UHFFFAOYSA-N 0 1 523.079 7.161 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)c1 ZINC000409408965 1072813248 /nfs/dbraw/zinc/81/32/48/1072813248.db2.gz FLTPHAKNCDAEMW-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)sc2c1CCCC2 ZINC000409408327 1072816412 /nfs/dbraw/zinc/81/64/12/1072816412.db2.gz BQIRBLVNWLRDDR-UHFFFAOYSA-N 0 1 533.071 5.737 40 0 KKABMN COc1cc([C@H](CC(=O)NC2CCN([C@H]3CCc4ccccc4NC3=O)CC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138725 1073180190 /nfs/dbraw/zinc/18/01/90/1073180190.db2.gz QRVJNYZJFLFBLQ-ULEWXIOFSA-N 0 1 797.946 6.662 40 0 KKABMN COCc1nc([C@@H](Cc2ccccc2)NC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)n[nH]1 ZINC001547138926 1073182755 /nfs/dbraw/zinc/18/27/55/1073182755.db2.gz WECFHMFPZRAXHK-WXKJZWBCSA-N 0 1 770.880 6.492 40 0 KKABMN COCc1nc([C@H](Cc2ccccc2)NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)n[nH]1 ZINC001547138928 1073182809 /nfs/dbraw/zinc/18/28/09/1073182809.db2.gz WECFHMFPZRAXHK-YYXXCONNSA-N 0 1 770.880 6.492 40 0 KKABMN O=C(NC1CCCCC1)N1CCN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 ZINC000028295677 1073206537 /nfs/dbraw/zinc/20/65/37/1073206537.db2.gz OPAQQZXZKSOQGD-NRFANRHFSA-N 0 1 503.474 5.122 40 0 KKABMN Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O ZINC000409272628 1073254978 /nfs/dbraw/zinc/25/49/78/1073254978.db2.gz RCESVRYTFRXWDM-GIDUJCDVSA-N 0 1 654.651 5.238 40 0 KKABMN CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)c1ccccc1 ZINC000001324488 551642215 /nfs/dbraw/zinc/64/22/15/551642215.db2.gz RNKHWJDAFDUWPC-UHFFFAOYSA-N 0 1 519.417 5.300 40 0 KKABMN O=C(CCCCCCCCCCCC[C@@H]1C=CCC1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000004522233 552462635 /nfs/dbraw/zinc/46/26/35/552462635.db2.gz BOEBNOMLPFTERD-RUZDIDTESA-N 0 1 511.732 7.468 40 0 KKABMN COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nc2c1 ZINC000006093743 552534277 /nfs/dbraw/zinc/53/42/77/552534277.db2.gz CRNKKSTULLQFNE-WGDIFIGCSA-N 0 1 529.684 5.157 40 0 KKABMN CCCN(CCC)Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2c(=O)c(Oc3ccc(C)c(C)c3)c(C(F)(F)F)oc21 ZINC000006166844 552557195 /nfs/dbraw/zinc/55/71/95/552557195.db2.gz SFOJUWCXBXNJLI-UHFFFAOYSA-N 0 1 602.049 8.716 40 0 KKABMN COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1OC ZINC000006239271 552572701 /nfs/dbraw/zinc/57/27/01/552572701.db2.gz UFXUKFNVPKUKDK-UHFFFAOYSA-N 0 1 524.598 6.250 40 0 KKABMN c1ccc(COc2ccc(-c3nc(-c4ccc5c(c4)sc4ccccc45)c(-c4ccccc4)[nH]3)cc2)cc1 ZINC000008781381 553144583 /nfs/dbraw/zinc/14/45/83/553144583.db2.gz NFRMHWIJEQDMJH-UHFFFAOYSA-N 0 1 508.646 9.358 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062821 553205257 /nfs/dbraw/zinc/20/52/57/553205257.db2.gz UKCFSSCMLNOAJB-UHFFFAOYSA-N 0 1 517.573 5.357 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c1 ZINC000009063420 553205526 /nfs/dbraw/zinc/20/55/26/553205526.db2.gz YNLNBKLPSMFUNS-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000009063421 553205563 /nfs/dbraw/zinc/20/55/63/553205563.db2.gz NFGJMKKUIPFCAG-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1 ZINC000009063422 553205570 /nfs/dbraw/zinc/20/55/70/553205570.db2.gz QNSCHRIFRQVRCY-UHFFFAOYSA-N 0 1 514.047 5.000 40 0 KKABMN O=C(c1ccccc1)[C@H]1C(=C(O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009088464 553208898 /nfs/dbraw/zinc/20/88/98/553208898.db2.gz JCYGMPZIRVWNQW-VGBJTSDXSA-N 0 1 514.556 5.682 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)C(=C(O)c1ccccc1F)[C@@]21C(=O)Nc2ccccc21 ZINC000009111084 553210325 /nfs/dbraw/zinc/21/03/25/553210325.db2.gz FXNTZKVFCSKVPN-WASVBOSJSA-N 0 1 508.593 5.804 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3F)ccc2Cl)cc1C ZINC000010112064 553328604 /nfs/dbraw/zinc/32/86/04/553328604.db2.gz MLMYEAJNYXPPJO-UHFFFAOYSA-N 0 1 507.052 5.560 40 0 KKABMN Cc1c(Cl)cccc1-n1c(O)c2c(c1O)[C@H](c1cc3ccccc3nc1Cl)N(c1ccccc1)O2 ZINC000013511307 553467583 /nfs/dbraw/zinc/46/75/83/553467583.db2.gz XECHRCZXJANQFM-HJOGWXRNSA-N 0 1 504.373 5.901 40 0 KKABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F ZINC000013565006 553472676 /nfs/dbraw/zinc/47/26/76/553472676.db2.gz MFAFPVNCCDZDCW-UHFFFAOYSA-N 0 1 506.647 5.664 40 0 KKABMN CCCCOc1ccc([C@H]2c3c(O)n(-c4cccc(F)c4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000013806996 553491776 /nfs/dbraw/zinc/49/17/76/553491776.db2.gz CMVWLEGROGMBLI-PVHODMMVSA-N 0 1 504.558 5.454 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 ZINC000014154792 553504607 /nfs/dbraw/zinc/50/46/07/553504607.db2.gz OHHVOEJVUZKYGM-UHFFFAOYSA-N 0 1 514.047 5.540 40 0 KKABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000018033554 553601883 /nfs/dbraw/zinc/60/18/83/553601883.db2.gz PFQZZQCRQNQZAQ-ULNSLHSMSA-N 0 1 514.622 5.932 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(C(C)=O)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000018068594 553603154 /nfs/dbraw/zinc/60/31/54/553603154.db2.gz RAYJLBGXBQZTPU-PKTNWEFCSA-N 0 1 514.578 5.128 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000018176984 553607239 /nfs/dbraw/zinc/60/72/39/553607239.db2.gz DMWNFBDNJMRPTL-NGDRWEMDSA-N 0 1 520.585 5.715 40 0 KKABMN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000018176984 553607241 /nfs/dbraw/zinc/60/72/41/553607241.db2.gz DMWNFBDNJMRPTL-NGDRWEMDSA-N 0 1 520.585 5.715 40 0 KKABMN CC(=O)Nc1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6ccc(NC(C)=O)cc6[nH]5)cc4)cc3)nc2c1 ZINC000020310160 553637298 /nfs/dbraw/zinc/63/72/98/553637298.db2.gz RQSLNCAOYBWNLW-UHFFFAOYSA-N 0 1 516.561 6.482 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 ZINC000020450568 553651005 /nfs/dbraw/zinc/65/10/05/553651005.db2.gz OBGVNWLGSJGVRN-UHFFFAOYSA-N 0 1 526.658 6.577 40 0 KKABMN O=C([O-])[C@@H](c1ccccc1)[N@H+](Cc1ccc(OCc2ccccc2)cc1)CC(c1ccccc1)c1ccccc1 ZINC000073633173 553653949 /nfs/dbraw/zinc/65/39/49/553653949.db2.gz JVZHLWVPJLNZPL-PGUFJCEWSA-N 0 1 527.664 7.726 40 0 KKABMN COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000020462248 553656132 /nfs/dbraw/zinc/65/61/32/553656132.db2.gz HTRIZWGXRUWICE-DEOSSOPVSA-N 0 1 501.048 5.975 40 0 KKABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020487096 553659118 /nfs/dbraw/zinc/65/91/18/553659118.db2.gz NJQUABWWLNSLPM-AREMUKBSSA-N 0 1 520.607 5.454 40 0 KKABMN Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c2ccccc2)cc1 ZINC000020493661 553666354 /nfs/dbraw/zinc/66/63/54/553666354.db2.gz GTQOJQMQQZSAPK-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN O=C(Nc1nc2ccc(-c3nc4ccc(NC(=O)C5CCCCC5)cc4[nH]3)cc2s1)C1CCCCC1 ZINC000020494229 553666973 /nfs/dbraw/zinc/66/69/73/553666973.db2.gz RAAXKAFNVAQAFP-UHFFFAOYSA-N 0 1 501.656 6.877 40 0 KKABMN Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c2ccccc2)cc1 ZINC000020104471 553688508 /nfs/dbraw/zinc/68/85/08/553688508.db2.gz BFZJPXINHIPPMF-MHZLTWQESA-N 0 1 505.039 6.277 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020106684 553690060 /nfs/dbraw/zinc/69/00/60/553690060.db2.gz WFWZIJBIQGYRSO-HHHXNRCGSA-N 0 1 505.039 6.277 40 0 KKABMN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000020110271 553693295 /nfs/dbraw/zinc/69/32/95/553693295.db2.gz XRWCYQSXRGIQJC-RUZDIDTESA-N 0 1 515.075 6.283 40 0 KKABMN Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)cc1 ZINC000020112696 553694816 /nfs/dbraw/zinc/69/48/16/553694816.db2.gz MGLDOUVJXAPZSE-UHFFFAOYSA-N 0 1 504.637 5.439 40 0 KKABMN O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 ZINC000020766981 553697551 /nfs/dbraw/zinc/69/75/51/553697551.db2.gz RTAVMQMPCAJNHE-UHFFFAOYSA-N 0 1 502.567 6.012 40 0 KKABMN C=C(c1ccc(C(=c2ccc(=C(C3=NC(=C(C4=NCC=C4)c4ccc(Cl)cc4)C=C3)c3ccc(Cl)cc3)[nH]2)c2ccc(Cl)cc2)[nH]1)c1ccc(Cl)cc1 ZINC000095100380 553698694 /nfs/dbraw/zinc/69/86/94/553698694.db2.gz BXVIRRSNXDXVJC-SEMVYKIWSA-N 0 1 768.575 10.897 40 0 KKABMN CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059552 553725186 /nfs/dbraw/zinc/72/51/86/553725186.db2.gz AAWVPWXNZXRMJI-KYJUHHDHSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000022525012 553744598 /nfs/dbraw/zinc/74/45/98/553744598.db2.gz PHWANNWIHRGODG-IBGZPJMESA-N 0 1 512.075 5.933 40 0 KKABMN Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000022525012 553744601 /nfs/dbraw/zinc/74/46/01/553744601.db2.gz PHWANNWIHRGODG-IBGZPJMESA-N 0 1 512.075 5.933 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)n1 ZINC000022531772 553745506 /nfs/dbraw/zinc/74/55/06/553745506.db2.gz BHVKEKNMTKAYOQ-UHFFFAOYSA-N 0 1 504.637 5.439 40 0 KKABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000096298530 553748542 /nfs/dbraw/zinc/74/85/42/553748542.db2.gz LMNHSJQJTVBJIC-VTWAVXMNSA-N 0 1 513.597 5.163 40 0 KKABMN Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000022869745 553764741 /nfs/dbraw/zinc/76/47/41/553764741.db2.gz KKJVGWXWDDKFBQ-XIFFEERXSA-N 0 1 573.745 5.743 40 0 KKABMN Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000022870307 553765197 /nfs/dbraw/zinc/76/51/97/553765197.db2.gz PRXITXGOVKKXHV-PGUFJCEWSA-N 0 1 595.751 5.676 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc(Br)c1O ZINC000097954910 553826415 /nfs/dbraw/zinc/82/64/15/553826415.db2.gz RKPQVONPAYTESG-FUDKSRODSA-N 0 1 543.801 5.258 40 0 KKABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC ZINC000030870981 553860179 /nfs/dbraw/zinc/86/01/79/553860179.db2.gz OIJNMTVAZPGTRH-QGZVFWFLSA-N 0 1 503.020 5.266 40 0 KKABMN CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116455 553864955 /nfs/dbraw/zinc/86/49/55/553864955.db2.gz NWLJOFRBVDLOOL-JTQLQIEISA-N 0 1 502.228 5.221 40 0 KKABMN CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116454 553864985 /nfs/dbraw/zinc/86/49/85/553864985.db2.gz NWLJOFRBVDLOOL-SNVBAGLBSA-N 0 1 502.228 5.221 40 0 KKABMN CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1Cl ZINC000032116410 553865002 /nfs/dbraw/zinc/86/50/02/553865002.db2.gz OKVCCSVZQNFRDK-UHFFFAOYSA-N 0 1 508.619 5.096 40 0 KKABMN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000032116608 553865036 /nfs/dbraw/zinc/86/50/36/553865036.db2.gz XBRXDANMTUEJGN-UHFFFAOYSA-N 0 1 512.385 5.488 40 0 KKABMN CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000032116411 553865065 /nfs/dbraw/zinc/86/50/65/553865065.db2.gz OQMYMFBLWFENGJ-UHFFFAOYSA-N 0 1 510.413 6.213 40 0 KKABMN Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116798 553865327 /nfs/dbraw/zinc/86/53/27/553865327.db2.gz FWYUZUPYZQJRKC-UHFFFAOYSA-N 0 1 516.255 5.241 40 0 KKABMN CC(C)C[C@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000033354906 553932115 /nfs/dbraw/zinc/93/21/15/553932115.db2.gz CTAJWSNPWCGOIY-QUOGVSKYSA-N 0 1 532.015 5.045 40 0 KKABMN O=C(c1ccc(Cl)cc1Cl)C1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000034795861 554008776 /nfs/dbraw/zinc/00/87/76/554008776.db2.gz LKLZRYIWPSGWBV-ZNSCEPEASA-N 0 1 518.400 5.008 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000098000230 554049274 /nfs/dbraw/zinc/04/92/74/554049274.db2.gz NKVHINDRYIMFQH-AYIBULNRSA-N 0 1 567.795 10.184 40 0 KKABMN CSCC[C@H]1N[C@@]2(c3ccccc3N(Cc3ccc(Cl)c(Cl)c3)C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000098007366 554063877 /nfs/dbraw/zinc/06/38/77/554063877.db2.gz KPXRSOBZIDDLJG-LBCJCTBSSA-N 0 1 634.507 6.285 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000037133315 554230727 /nfs/dbraw/zinc/23/07/27/554230727.db2.gz UZOLFJVIOFPUQU-UHFFFAOYSA-N 0 1 517.573 5.744 40 0 KKABMN O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@]1(N[C@H]2Cc2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O ZINC000100151504 554231796 /nfs/dbraw/zinc/23/17/96/554231796.db2.gz OUNJCHWZWVJYTM-WRAKSMGQSA-N 0 1 548.042 5.102 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039755144 554280327 /nfs/dbraw/zinc/28/03/27/554280327.db2.gz PQESGKMXESAOTJ-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039772492 554281093 /nfs/dbraw/zinc/28/10/93/554281093.db2.gz VEPOTSJUZGGJTO-UHFFFAOYSA-N 0 1 518.466 5.645 40 0 KKABMN CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100308917 554297840 /nfs/dbraw/zinc/29/78/40/554297840.db2.gz RULARHGDKXUBPN-LFYBBSHMSA-N 0 1 536.451 6.613 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc2ccccc21 ZINC000100308874 554297901 /nfs/dbraw/zinc/29/79/01/554297901.db2.gz LYDWAYOJPYFATG-UHFFFAOYSA-N 0 1 518.392 6.243 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc2ccccc2c1 ZINC000100309802 554299433 /nfs/dbraw/zinc/29/94/33/554299433.db2.gz KSVNTBNFXPNSQG-UHFFFAOYSA-N 0 1 518.392 6.243 40 0 KKABMN COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000100309978 554299634 /nfs/dbraw/zinc/29/96/34/554299634.db2.gz FOVKYAGBGNLQII-YCRREMRBSA-N 0 1 544.199 6.386 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc(Br)ccc1Cl ZINC000100310999 554300669 /nfs/dbraw/zinc/30/06/69/554300669.db2.gz MSRDQADNWISKAI-UHFFFAOYSA-N 0 1 543.462 5.460 40 0 KKABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2C)c1C ZINC000044874263 554307013 /nfs/dbraw/zinc/30/70/13/554307013.db2.gz LPSYFCZOXRFNBG-UHFFFAOYSA-N 0 1 505.684 5.329 40 0 KKABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(Cl)c1 ZINC000044902922 554309354 /nfs/dbraw/zinc/30/93/54/554309354.db2.gz XFERYEYLMSLCOQ-UHFFFAOYSA-N 0 1 521.422 5.840 40 0 KKABMN COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cn(C)c5ccccc45)n3)cn2)cc1 ZINC000049155274 554323168 /nfs/dbraw/zinc/32/31/68/554323168.db2.gz OSZGANBTULHISE-VWLOTQADSA-N 0 1 508.582 5.221 40 0 biogenic,in-vitro KKABMN CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000100426598 554388758 /nfs/dbraw/zinc/38/87/58/554388758.db2.gz NIWLAWAOUAVREA-KXFYALTPSA-N 0 1 602.731 8.745 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000059796307 554430810 /nfs/dbraw/zinc/43/08/10/554430810.db2.gz HTVNOZMEKLYJJG-HENVOLSHSA-N 0 1 513.597 5.163 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000059882425 554458538 /nfs/dbraw/zinc/45/85/38/554458538.db2.gz IUSJYIPHTAWOBB-UHFFFAOYSA-N 0 1 600.118 5.292 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059887236 554468405 /nfs/dbraw/zinc/46/84/05/554468405.db2.gz DMMZUKZJAMAOOY-UHFFFAOYSA-N 0 1 628.172 5.909 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059889011 554472112 /nfs/dbraw/zinc/47/21/12/554472112.db2.gz BFUXVYICRCWXMQ-UHFFFAOYSA-N 0 1 593.727 5.255 40 0 KKABMN CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)c1cccc(Cl)c1Cl ZINC000059924802 554476222 /nfs/dbraw/zinc/47/62/22/554476222.db2.gz PGUSFKNZSTWGST-UHFFFAOYSA-N 0 1 605.525 5.408 40 0 KKABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc2)n1 ZINC000060028892 554496651 /nfs/dbraw/zinc/49/66/51/554496651.db2.gz QTXYLJQGEGRNEB-UHFFFAOYSA-N 0 1 539.082 6.092 40 0 KKABMN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028873 554496722 /nfs/dbraw/zinc/49/67/22/554496722.db2.gz KMGWTTBMTRRZGJ-LJQANCHMSA-N 0 1 531.600 5.990 40 0 KKABMN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)cc2)C1 ZINC000060028873 554496720 /nfs/dbraw/zinc/49/67/20/554496720.db2.gz KMGWTTBMTRRZGJ-LJQANCHMSA-N 0 1 531.600 5.990 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCc5ccccc54)cc3)cc2)c1 ZINC000060061007 554501712 /nfs/dbraw/zinc/50/17/12/554501712.db2.gz ITRCJXDUQLEHSX-UHFFFAOYSA-N 0 1 557.672 5.710 40 0 KKABMN S=C(NCCCN1CCN(CCCNC(=S)Nc2ccc(Cl)cc2Cl)CC1)Nc1ccc(Cl)cc1Cl ZINC000100981504 554547694 /nfs/dbraw/zinc/54/76/94/554547694.db2.gz SZIDRMJBJWWTGD-UHFFFAOYSA-N 0 1 608.492 5.971 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3ccc(Cl)cc3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988486 554549128 /nfs/dbraw/zinc/54/91/28/554549128.db2.gz VLZLDSKMBVNZLV-UHFFFAOYSA-N 0 1 521.978 6.176 40 0 KKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998657 554551513 /nfs/dbraw/zinc/55/15/13/554551513.db2.gz HASRIPWUGSAWNO-USIGKAAMSA-N 0 1 595.663 5.523 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101064345 554571111 /nfs/dbraw/zinc/57/11/11/554571111.db2.gz ZWUKXFVQPKWIQI-NAQGONTDSA-N 0 1 595.518 6.757 40 0 KKABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101112100 554641971 /nfs/dbraw/zinc/64/19/71/554641971.db2.gz WESRLCLWSYRRLZ-ZNZIZOMTSA-N 0 1 506.986 5.579 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101157379 554659101 /nfs/dbraw/zinc/65/91/01/554659101.db2.gz KPHCPOAPZBEPFP-NGDRWEMDSA-N 0 1 538.575 5.855 40 0 KKABMN CC(C)Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191213 554894308 /nfs/dbraw/zinc/89/43/08/554894308.db2.gz MPWDKUJVRNPSBG-GCLYCDDRSA-N 0 1 587.119 7.395 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000102191287 554894594 /nfs/dbraw/zinc/89/45/94/554894594.db2.gz FXHZZFGCWKLNBS-NLVFCZGTSA-N 0 1 572.730 7.193 40 0 KKABMN CC(C)Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102191327 554894683 /nfs/dbraw/zinc/89/46/83/554894683.db2.gz RCTOPHZWRMEQHQ-WLDYPGBFSA-N 0 1 558.703 6.803 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@@]21c2ccccc2NC1=O ZINC000102191423 554894691 /nfs/dbraw/zinc/89/46/91/554894691.db2.gz SDVIFERUKJDMKH-OWGRSJDOSA-N 0 1 546.711 6.864 40 0 KKABMN CCCc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102546763 554959342 /nfs/dbraw/zinc/95/93/42/554959342.db2.gz QYVYGXIWUJOHGA-PJERLBPMSA-N 0 1 566.701 7.194 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102550721 554961780 /nfs/dbraw/zinc/96/17/80/554961780.db2.gz DNYVYVFATVMBQS-ZALLFBGUSA-N 0 1 559.065 6.895 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102551843 554962274 /nfs/dbraw/zinc/96/22/74/554962274.db2.gz PWVNPKHAWAWJDD-XAAKUBMJSA-N 0 1 553.102 6.881 40 0 KKABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102555783 554964375 /nfs/dbraw/zinc/96/43/75/554964375.db2.gz HUFSSWPPXLWONS-NGDRWEMDSA-N 0 1 555.030 6.369 40 0 KKABMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12c1ccccc1NC2=O ZINC000102769074 555056621 /nfs/dbraw/zinc/05/66/21/555056621.db2.gz HTVNOZMEKLYJJG-TYOLUPRFSA-N 0 1 513.597 5.163 40 0 KKABMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000102772209 555061233 /nfs/dbraw/zinc/06/12/33/555061233.db2.gz LMNHSJQJTVBJIC-CUTKCQJKSA-N 0 1 513.597 5.163 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102866420 555095794 /nfs/dbraw/zinc/09/57/94/555095794.db2.gz LNTCLMHEGZCQOO-MOJVCKTQSA-N 0 1 582.700 6.894 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000102884866 555114908 /nfs/dbraw/zinc/11/49/08/555114908.db2.gz MQTZMIAOJDTZAC-AWCRTANDSA-N 0 1 585.454 6.088 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc3c(c1)OCO3)[C@@]21C(=O)Nc2ccccc21 ZINC000102887072 555118171 /nfs/dbraw/zinc/11/81/71/555118171.db2.gz GUAGTPGUTGYUGT-ZPNDBRHUSA-N 0 1 554.602 5.662 40 0 KKABMN CCCCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102887345 555119276 /nfs/dbraw/zinc/11/92/76/555119276.db2.gz VOSGPGIOPHVDAV-KYXFPJSOSA-N 0 1 581.156 7.661 40 0 KKABMN COc1ccc(OC)c(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000102891899 555128099 /nfs/dbraw/zinc/12/80/99/555128099.db2.gz TXPDZRGFCPSHFU-GQPDOWDHSA-N 0 1 562.647 5.621 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000102892943 555129593 /nfs/dbraw/zinc/12/95/93/555129593.db2.gz VIQSGCVZJLASTE-BSYZOHBLSA-N 0 1 554.646 6.250 40 0 KKABMN COc1cccc(C(O)=C2[C@@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000102893560 555131060 /nfs/dbraw/zinc/13/10/60/555131060.db2.gz NGPBQPKJAPJDSF-HPNWTYDNSA-N 0 1 561.037 6.205 40 0 KKABMN COc1ccc(OC)c(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000102893612 555131072 /nfs/dbraw/zinc/13/10/72/555131072.db2.gz MUNOBNJSMWTBIM-ZHRVGFPISA-N 0 1 564.682 5.991 40 0 KKABMN CCCCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102893805 555131579 /nfs/dbraw/zinc/13/15/79/555131579.db2.gz KMNZWHXZMZQCLV-KNDYHDFPSA-N 0 1 574.765 7.706 40 0 KKABMN CCCCCc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000102893807 555131606 /nfs/dbraw/zinc/13/16/06/555131606.db2.gz KMNZWHXZMZQCLV-UDVDJYOYSA-N 0 1 574.765 7.706 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102893971 555131953 /nfs/dbraw/zinc/13/19/53/555131953.db2.gz DCSMQSUQPJLMAR-KCHLEUMXSA-N 0 1 607.421 6.411 40 0 KKABMN CCCc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103332691 555359694 /nfs/dbraw/zinc/35/96/94/555359694.db2.gz HJLKJDMBLZZHSI-XCKVCADESA-N 0 1 617.543 7.258 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103332872 555360123 /nfs/dbraw/zinc/36/01/23/555360123.db2.gz UNARJIQHQMBRBX-PAPOKCFQSA-N 0 1 546.711 6.926 40 0 KKABMN COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)cc1 ZINC000103520990 555426139 /nfs/dbraw/zinc/42/61/39/555426139.db2.gz ATZUGKXQINDWCH-GSFCIGPDSA-N 0 1 570.645 5.950 40 0 KKABMN Cc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103521032 555426179 /nfs/dbraw/zinc/42/61/79/555426179.db2.gz GNARQZJKIVFXNO-LNHQPZRBSA-N 0 1 530.649 6.303 40 0 KKABMN Cc1ccc(C(O)=C2[C@@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103521037 555426202 /nfs/dbraw/zinc/42/62/02/555426202.db2.gz GNARQZJKIVFXNO-GQPDOWDHSA-N 0 1 530.649 6.303 40 0 KKABMN COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103520888 555426213 /nfs/dbraw/zinc/42/62/13/555426213.db2.gz VWLYEPWPZOISMM-HPNWTYDNSA-N 0 1 544.582 5.690 40 0 KKABMN CC(C)(C)C(=O)[C@H]1C(=C(O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000103530872 555431178 /nfs/dbraw/zinc/43/11/78/555431178.db2.gz AZKFRKYWHBXYFA-YSRRZRNESA-N 0 1 545.466 6.582 40 0 KKABMN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)C(=C(O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000103534434 555434726 /nfs/dbraw/zinc/43/47/26/555434726.db2.gz IDJVIDHNCGZBPO-HEFUCBFLSA-N 0 1 545.038 6.505 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000103535852 555435581 /nfs/dbraw/zinc/43/55/81/555435581.db2.gz SNBOTEQUDBQPDP-IANDGLOUSA-N 0 1 545.038 6.586 40 0 KKABMN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1Cl)C(C(=O)c1ccco1)[C@]21C(=O)Nc2ccccc21 ZINC000103538164 555437075 /nfs/dbraw/zinc/43/70/75/555437075.db2.gz DLYNJURBUZENLF-FFAHVWSXSA-N 0 1 534.999 6.179 40 0 KKABMN COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103538043 555437188 /nfs/dbraw/zinc/43/71/88/555437188.db2.gz PXTUMZQKCCHTGO-JCUDBWTNSA-N 0 1 526.592 5.551 40 0 KKABMN COc1ccc(C(=O)[C@H]2C(=C(O)c3ccc(OC)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000103545328 555440463 /nfs/dbraw/zinc/44/04/63/555440463.db2.gz VYVVVCHSIGQPSQ-IEMSDXTESA-N 0 1 556.618 5.560 40 0 KKABMN CC(C)(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nc(-c3ccncc3)n2)cc1 ZINC000008623406 560209917 /nfs/dbraw/zinc/20/99/17/560209917.db2.gz QIGHBTCMUOVYLK-VCTRFXNDSA-N 0 1 539.724 6.920 40 0 biogenic,in-vitro KKABMN O=C(Nc1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000104092961 571373671 /nfs/dbraw/zinc/37/36/71/571373671.db2.gz NDHJEWNVIZTEAB-UUQNIDNHSA-N 0 1 529.571 5.438 40 0 KKABMN COc1ccc(C(=O)N2c3ccccc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C3[C@H]2c2ccccc2Cl)cc1 ZINC000104484911 571381107 /nfs/dbraw/zinc/38/11/07/571381107.db2.gz UUXBFUAZVPSYTK-APYJYERMSA-N 0 1 553.033 8.352 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1C ZINC000222682821 571383925 /nfs/dbraw/zinc/38/39/25/571383925.db2.gz FYWGSNUNTMNPAV-QGZVFWFLSA-N 0 1 501.004 5.020 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3C)ccc2Cl)c1C ZINC000105283335 571392559 /nfs/dbraw/zinc/39/25/59/571392559.db2.gz FTJYDSOQVOITDH-UHFFFAOYSA-N 0 1 551.133 7.611 40 0 KKABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1sc2cc(Cl)ccc2c1Cl ZINC000105311166 571396593 /nfs/dbraw/zinc/39/65/93/571396593.db2.gz WKKPTIMGTAIGAB-UHFFFAOYSA-N 0 1 555.100 6.566 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1Cl ZINC000105458897 571404984 /nfs/dbraw/zinc/40/49/84/571404984.db2.gz NOJQYKJBHWOBHS-HXUWFJFHSA-N 0 1 548.064 6.193 40 0 KKABMN O=C(Nc1ccc2[nH]c(-c3ccc(-c4nc5ccc(NC(=O)C6CCCCC6)cc5[nH]4)cc3)nc2c1)C1CCCCC1 ZINC000105504467 571406720 /nfs/dbraw/zinc/40/67/20/571406720.db2.gz FYEFIYSQAJUCHU-UHFFFAOYSA-N 0 1 560.702 7.811 40 0 KKABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000105990182 571410019 /nfs/dbraw/zinc/41/00/19/571410019.db2.gz HXMUMYVNZGBUIT-SSBOKUKZSA-N 0 1 585.454 6.088 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2Cl)c(C)c1 ZINC000106236744 571411604 /nfs/dbraw/zinc/41/16/04/571411604.db2.gz QROINPHZNJMLNX-UHFFFAOYSA-N 0 1 548.064 5.940 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2Cl)c1 ZINC000106466138 571412588 /nfs/dbraw/zinc/41/25/88/571412588.db2.gz IQQGQKQSBCLCGL-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1I ZINC000106591231 571413083 /nfs/dbraw/zinc/41/30/83/571413083.db2.gz ZCVQWRDILVUYSV-UHFFFAOYSA-N 0 1 515.756 5.546 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)ccc2Cl)cc1 ZINC000108316979 571423234 /nfs/dbraw/zinc/42/32/34/571423234.db2.gz BYUAYSPQWVDTLB-UHFFFAOYSA-N 0 1 535.109 7.241 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000108579724 571426331 /nfs/dbraw/zinc/42/63/31/571426331.db2.gz XLLHGKQZFILKHD-UHFFFAOYSA-N 0 1 536.072 5.180 40 0 KKABMN CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057545 571426751 /nfs/dbraw/zinc/42/67/51/571426751.db2.gz LLQPCWPSFYHPNI-RUZDIDTESA-N 0 1 511.087 6.518 40 0 KKABMN CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc2c(c1)CCCC2 ZINC000223057608 571426770 /nfs/dbraw/zinc/42/67/70/571426770.db2.gz LLQPCWPSFYHPNI-VWLOTQADSA-N 0 1 511.087 6.518 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)c1C ZINC000108915113 571427482 /nfs/dbraw/zinc/42/74/82/571427482.db2.gz QLYUDSUKPCIMML-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 ZINC000109107217 571428460 /nfs/dbraw/zinc/42/84/60/571428460.db2.gz BFPPJGBAFMELIP-UHFFFAOYSA-N 0 1 556.065 5.502 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)c(C)c1 ZINC000109777234 571430043 /nfs/dbraw/zinc/43/00/43/571430043.db2.gz HSAYLNAPYVEWDA-UHFFFAOYSA-N 0 1 598.146 6.428 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CSc4ccccc4)cc3)ccc2Cl)c1C ZINC000109794681 571430060 /nfs/dbraw/zinc/43/00/60/571430060.db2.gz ICVXRCUZMPNBJY-UHFFFAOYSA-N 0 1 537.106 7.302 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)c1 ZINC000110105923 571430545 /nfs/dbraw/zinc/43/05/45/571430545.db2.gz LEJPXUFQOAYTCJ-UHFFFAOYSA-N 0 1 528.255 6.426 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000110073771 571430584 /nfs/dbraw/zinc/43/05/84/571430584.db2.gz GVTATUVEIGXYBZ-UHFFFAOYSA-N 0 1 568.836 7.003 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)c1C ZINC000110433394 571431183 /nfs/dbraw/zinc/43/11/83/571431183.db2.gz IFLVPWHUYGQVJK-UHFFFAOYSA-N 0 1 528.255 6.426 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2Cl)cc1 ZINC000223128021 571434327 /nfs/dbraw/zinc/43/43/27/571434327.db2.gz NXMYGSAMUWKBER-UHFFFAOYSA-N 0 1 519.435 5.873 40 0 KKABMN Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(Br)c(O)c(Br)c3)o2)cc1Cl ZINC000112238078 571434936 /nfs/dbraw/zinc/43/49/36/571434936.db2.gz AAHGNOSITNSRNG-FNORWQNLSA-N 0 1 570.690 6.665 40 0 KKABMN CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000139691276 571453521 /nfs/dbraw/zinc/45/35/21/571453521.db2.gz YDZSWXPFBAXYBP-UHFFFAOYSA-N 0 1 582.729 5.072 40 0 KKABMN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccc(C(C)C)cc2)cc1 ZINC000140141009 571455555 /nfs/dbraw/zinc/45/55/55/571455555.db2.gz XPMXAFRFZXGKJE-UHFFFAOYSA-N 0 1 607.758 5.160 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 ZINC000140346734 571455559 /nfs/dbraw/zinc/45/55/59/571455559.db2.gz RNNMQBNTAWGFHG-UHFFFAOYSA-N 0 1 586.091 5.511 40 0 KKABMN COc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1C(C)C ZINC000223302402 571457807 /nfs/dbraw/zinc/45/78/07/571457807.db2.gz AQPIEUNWSKQROR-GOSISDBHSA-N 0 1 501.048 6.072 40 0 KKABMN CCCCCSc1nnc2c(n1)O[C@H](c1cc(I)c(O)c(I)c1)Nc1ccccc1-2 ZINC000150354395 571463024 /nfs/dbraw/zinc/46/30/24/571463024.db2.gz DAXUVOPMANYNLK-LJQANCHMSA-N 0 1 646.292 6.239 40 0 KKABMN O=C(OC[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1nn[nH]n1)c1ccccc1 ZINC000150401141 571478155 /nfs/dbraw/zinc/47/81/55/571478155.db2.gz PPIWLJYBMXPJOB-BBACVFHCSA-N 0 1 740.725 5.632 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)nc2c1 ZINC000150424968 571489526 /nfs/dbraw/zinc/48/95/26/571489526.db2.gz HVLDVXZJLFFUDN-QFBDLUERSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2[nH]c(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)cc3C)NC(=O)c3ccccc3)nc2c1 ZINC000150424968 571489527 /nfs/dbraw/zinc/48/95/27/571489527.db2.gz HVLDVXZJLFFUDN-QFBDLUERSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc2nc(C(=Cc3ccc(C=C(NC(=O)c4ccccc4)c4nc5ccc(C)cc5[nH]4)c(C)c3)NC(=O)c3ccccc3)[nH]c2c1 ZINC000150424968 571489528 /nfs/dbraw/zinc/48/95/28/571489528.db2.gz HVLDVXZJLFFUDN-QFBDLUERSA-N 0 1 642.763 8.221 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)c(C)c1 ZINC000150427812 571491823 /nfs/dbraw/zinc/49/18/23/571491823.db2.gz PIGXEVMOJGMLHW-UHFFFAOYSA-N 0 1 638.089 6.830 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC ZINC000150444455 571499671 /nfs/dbraw/zinc/49/96/71/571499671.db2.gz IYERFCUYSKPHJI-MDYVCOCTSA-N 0 1 662.742 7.010 40 0 KKABMN O=C(Nc1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6ccc(NC(=O)C78CC9CC(CC(C9)C7)C8)cc6[nH]5)cc4)cc3)nc2c1)C12CC3CC(CC(C3)C1)C2 ZINC000150444829 571499991 /nfs/dbraw/zinc/49/99/91/571499991.db2.gz YYNCFMQQKTWEFE-UHFFFAOYSA-N 0 1 756.951 10.875 40 0 KKABMN COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000150469819 571509043 /nfs/dbraw/zinc/50/90/43/571509043.db2.gz MHVIPCHNJVZIQP-UHFFFAOYSA-N 0 1 617.939 5.578 40 0 KKABMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5O)c(=O)n42)c2ccccc2CC3)cc1 ZINC000161901044 571531159 /nfs/dbraw/zinc/53/11/59/571531159.db2.gz SNFDUBQIHHCUPA-YXDQGSNCSA-N 0 1 624.354 5.558 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163239359 571534045 /nfs/dbraw/zinc/53/40/45/571534045.db2.gz DBQKTBKQIZNHNM-XOBACGFXSA-N 0 1 673.224 6.312 40 0 KKABMN COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000163247160 571534091 /nfs/dbraw/zinc/53/40/91/571534091.db2.gz SBZGSOBOPGPQEX-ITIZVALFSA-N 0 1 624.354 5.558 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000163547328 571536430 /nfs/dbraw/zinc/53/64/30/571536430.db2.gz IFZVZAUZBATLAM-DNQIBQKISA-N 0 1 658.343 5.305 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000164530716 571549510 /nfs/dbraw/zinc/54/95/10/571549510.db2.gz CYXKTENZPRWUED-WDONWYDGSA-N 0 1 625.928 5.066 40 0 KKABMN O=c1/c(=C/c2cc(Cl)cc(Cl)c2O)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000166169274 571552355 /nfs/dbraw/zinc/55/23/55/571552355.db2.gz VKFPGRIPEHTKST-MFUBYVTQSA-N 0 1 505.426 5.331 40 0 KKABMN O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000166173727 571552621 /nfs/dbraw/zinc/55/26/21/571552621.db2.gz WANXDQLHIGYQCR-WYWXSHKMSA-N 0 1 600.357 5.611 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000198311443 571566900 /nfs/dbraw/zinc/56/69/00/571566900.db2.gz NEQIDWHFDCPYMQ-UHFFFAOYSA-N 0 1 668.115 6.311 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccccc1Cl ZINC000214090915 571577575 /nfs/dbraw/zinc/57/75/75/571577575.db2.gz XMRJRDHGISJCJD-VGOFMYFVSA-N 0 1 597.599 5.491 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)ccc1Cl ZINC000223957576 571583583 /nfs/dbraw/zinc/58/35/83/571583583.db2.gz PEJQPXWCRWLXON-UHFFFAOYSA-N 0 1 501.048 5.556 40 0 KKABMN CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2)CC1 ZINC000215923290 571587954 /nfs/dbraw/zinc/58/79/54/571587954.db2.gz OMLPVLCCJUYNDB-UHFFFAOYSA-N 0 1 566.045 6.644 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1CCCN1CCOCC1 ZINC000224633270 571591149 /nfs/dbraw/zinc/59/11/49/571591149.db2.gz KWGZNYUDTOZBBK-AJQTZOPKSA-N 0 1 567.759 6.192 40 0 KKABMN O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000216294590 571594306 /nfs/dbraw/zinc/59/43/06/571594306.db2.gz JLYYUQLCHXQAAK-UHFFFAOYSA-N 0 1 591.498 5.023 40 0 KKABMN O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000216330507 571594789 /nfs/dbraw/zinc/59/47/89/571594789.db2.gz YWTXHNLOBWWVCT-UHFFFAOYSA-N 0 1 625.050 5.389 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000216352956 571595187 /nfs/dbraw/zinc/59/51/87/571595187.db2.gz GEBBORRPLSZLMC-UHFFFAOYSA-N 0 1 600.118 5.819 40 0 KKABMN COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)n(CCCN4CCOCC4)c3C)cc2)cc1 ZINC000224734875 571612347 /nfs/dbraw/zinc/61/23/47/571612347.db2.gz KHUYJZHWYUVLMF-LQJZCPKCSA-N 0 1 597.785 6.200 40 0 KKABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c(C)n1CCCN1CCOCC1 ZINC000224925439 571630561 /nfs/dbraw/zinc/63/05/61/571630561.db2.gz AESZIJNOEBTGKJ-KAYWLYCHSA-N 0 1 568.585 5.470 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1CCCN1CCOCC1 ZINC000224983846 571636195 /nfs/dbraw/zinc/63/61/95/571636195.db2.gz RYIRKDOXPRUKNJ-AJQTZOPKSA-N 0 1 607.268 6.289 40 0 KKABMN CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)ccc21 ZINC000225091714 571646460 /nfs/dbraw/zinc/64/64/60/571646460.db2.gz ALHMHKCUJCEQMX-UHFFFAOYSA-N 0 1 516.044 5.406 40 0 KKABMN CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)ccc21 ZINC000225091767 571646489 /nfs/dbraw/zinc/64/64/89/571646489.db2.gz QUZOCVJRSADCCP-UHFFFAOYSA-N 0 1 516.044 5.406 40 0 KKABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1CCCN1CCOCC1 ZINC000225341016 571700080 /nfs/dbraw/zinc/70/00/80/571700080.db2.gz XFKPMSYZLZBUHI-WDYNHAJCSA-N 0 1 533.742 5.187 40 0 KKABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1CCCN1CCOCC1 ZINC000225367138 571731109 /nfs/dbraw/zinc/73/11/09/571731109.db2.gz LFEGCCAZKIOKPE-CONSDPRKSA-N 0 1 559.780 5.721 40 0 KKABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1CCCN1CCOCC1 ZINC000260925692 571865168 /nfs/dbraw/zinc/86/51/68/571865168.db2.gz WUNHBZBHICCTCD-QMPYTYQSSA-N 0 1 621.295 6.535 40 0 KKABMN COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 ZINC000225751739 572061161 /nfs/dbraw/zinc/06/11/61/572061161.db2.gz WWNMVCBRLPSZQK-UHFFFAOYSA-N 0 1 553.061 6.366 40 0 KKABMN Cc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)c(N)c32)cc1 ZINC000261527025 572113691 /nfs/dbraw/zinc/11/36/91/572113691.db2.gz VZBRUNXFKAOSFP-UHFFFAOYSA-N 0 1 592.706 6.364 40 0 KKABMN CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329056674 572150822 /nfs/dbraw/zinc/15/08/22/572150822.db2.gz VTFFHBBVQVWSDC-GOSISDBHSA-N 0 1 517.335 6.227 40 0 KKABMN CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)n1 ZINC000408526614 572157933 /nfs/dbraw/zinc/15/79/33/572157933.db2.gz FQOHADVTSMHQOC-UHFFFAOYSA-N 0 1 533.679 5.794 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000408544376 572215281 /nfs/dbraw/zinc/21/52/81/572215281.db2.gz HLUCUZAPSPOSKZ-UHFFFAOYSA-N 0 1 664.589 5.954 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2Cl)c1 ZINC000408544575 572216035 /nfs/dbraw/zinc/21/60/35/572216035.db2.gz HULIDNLLSUQOFJ-UHFFFAOYSA-N 0 1 562.113 5.185 40 0 KKABMN Cc1ccc(-c2csc(NC(=O)CSc3nc(-c4cc(Br)ccc4O)n[nH]3)n2)cc1 ZINC000408545090 572217658 /nfs/dbraw/zinc/21/76/58/572217658.db2.gz OUQFZUGIPIXBLY-UHFFFAOYSA-N 0 1 502.419 5.103 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2Cl)cc1C ZINC000408545159 572217790 /nfs/dbraw/zinc/21/77/90/572217790.db2.gz PZWPSQMAJHNRTD-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)c1C ZINC000408545725 572220555 /nfs/dbraw/zinc/22/05/55/572220555.db2.gz NGFFZLLSKZKCCY-UHFFFAOYSA-N 0 1 540.085 6.072 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Cl ZINC000408546141 572222218 /nfs/dbraw/zinc/22/22/18/572222218.db2.gz QYRMSIMDRAVDJO-UHFFFAOYSA-N 0 1 507.011 6.281 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000408546125 572222222 /nfs/dbraw/zinc/22/22/22/572222222.db2.gz CJBFSKVTZOWTTR-UHFFFAOYSA-N 0 1 565.673 5.166 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(Cl)c3)ccc2Cl)cc1 ZINC000408546518 572223122 /nfs/dbraw/zinc/22/31/22/572223122.db2.gz TXTMWUVRIXELPK-UHFFFAOYSA-N 0 1 514.228 6.117 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)cc1 ZINC000408546551 572223198 /nfs/dbraw/zinc/22/31/98/572223198.db2.gz FFDSMNYLHYUMFQ-UHFFFAOYSA-N 0 1 584.119 6.119 40 0 KKABMN Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000408547215 572224553 /nfs/dbraw/zinc/22/45/53/572224553.db2.gz XBTGFFOBUKMGJN-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Cl ZINC000408547230 572224700 /nfs/dbraw/zinc/22/47/00/572224700.db2.gz XDSFMEDATSPSMD-UHFFFAOYSA-N 0 1 562.113 5.266 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccccc3)cc2)c(OC)c1 ZINC000408547661 572226399 /nfs/dbraw/zinc/22/63/99/572226399.db2.gz KTLDCUNMLWYEAY-UHFFFAOYSA-N 0 1 673.769 6.131 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c1 ZINC000408547945 572227771 /nfs/dbraw/zinc/22/77/71/572227771.db2.gz OUKXVRMZLMRUNW-UHFFFAOYSA-N 0 1 541.497 6.213 40 0 KKABMN CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000408548755 572229989 /nfs/dbraw/zinc/22/99/89/572229989.db2.gz UOHOCQFOWYNEOS-SFHVURJKSA-N 0 1 514.047 5.538 40 0 KKABMN O=C(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000408549299 572231266 /nfs/dbraw/zinc/23/12/66/572231266.db2.gz XAXPWZZBGWURNL-UHFFFAOYSA-N 0 1 513.443 5.597 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408554052 572241410 /nfs/dbraw/zinc/24/14/10/572241410.db2.gz BGRVGMQFOMJBLH-UHFFFAOYSA-N 0 1 543.428 6.847 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1NC(=O)c1ccccc1C ZINC000408555964 572243513 /nfs/dbraw/zinc/24/35/13/572243513.db2.gz BMHQLJZHJAELMZ-UHFFFAOYSA-N 0 1 523.010 6.502 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Oc3ccccc3)ccc2Cl)c1 ZINC000408614522 572277878 /nfs/dbraw/zinc/27/78/78/572277878.db2.gz DFBDDPUYDPOTDG-UHFFFAOYSA-N 0 1 507.011 6.802 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC ZINC000408614787 572278011 /nfs/dbraw/zinc/27/80/11/572278011.db2.gz IAEBJQMYYGXGMP-UHFFFAOYSA-N 0 1 594.089 5.383 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)sc2c1CCC2 ZINC000408622248 572282027 /nfs/dbraw/zinc/28/20/27/572282027.db2.gz VHCHNUFWIIHPEA-UHFFFAOYSA-N 0 1 505.017 5.038 40 0 KKABMN CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)ccc21 ZINC000408623130 572282498 /nfs/dbraw/zinc/28/24/98/572282498.db2.gz DCFLEOFWGIAQLR-UHFFFAOYSA-N 0 1 532.065 7.138 40 0 KKABMN Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000408627273 572284271 /nfs/dbraw/zinc/28/42/71/572284271.db2.gz YYRANXDCGZPXGU-UHFFFAOYSA-N 0 1 503.329 6.374 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc2Cl)cc1C ZINC000408629380 572284827 /nfs/dbraw/zinc/28/48/27/572284827.db2.gz ACFXPXCFODPFCI-UHFFFAOYSA-N 0 1 549.052 5.335 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000408630246 572285872 /nfs/dbraw/zinc/28/58/72/572285872.db2.gz QEEKAYUDGWTRKE-UHFFFAOYSA-N 0 1 504.995 5.933 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc2Cl)c(C)c1 ZINC000408630345 572285983 /nfs/dbraw/zinc/28/59/83/572285983.db2.gz SCZDRDDLKVZSLL-UHFFFAOYSA-N 0 1 540.085 6.026 40 0 KKABMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cc(Br)ccc2Br)n1 ZINC000408637647 572294536 /nfs/dbraw/zinc/29/45/36/572294536.db2.gz MKMDLWXUKBCSKE-UHFFFAOYSA-N 0 1 532.645 5.390 40 0 KKABMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)n1 ZINC000408639798 572296034 /nfs/dbraw/zinc/29/60/34/572296034.db2.gz ZRAYRWBGPUNCDR-UHFFFAOYSA-N 0 1 554.097 6.057 40 0 KKABMN CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)n2)cc1 ZINC000408639762 572296075 /nfs/dbraw/zinc/29/60/75/572296075.db2.gz YTJICTQXZCNEAY-UHFFFAOYSA-N 0 1 560.705 5.031 40 0 KKABMN CC(C)CC(=O)N[C@@]1(C)C[C@@H](c2cc(Br)cc(Br)c2O)O[C@H]2C[C@@H](C)CC[C@@H]21 ZINC000257236453 572309819 /nfs/dbraw/zinc/30/98/19/572309819.db2.gz HCHLXRLPINNLKX-MMFLSKRISA-N 0 1 517.302 6.104 40 0 KKABMN Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cnn(Cc4ccccc4)c3)C2)ccc1Cl ZINC000257254598 572311488 /nfs/dbraw/zinc/31/14/88/572311488.db2.gz KDVLEDFXYVBEJE-UMSFTDKQSA-N 0 1 571.165 6.603 40 0 KKABMN CC(C)=CCOc1cc2c(cc1CN(CCCn1cncn1)Cc1cccc(F)c1)OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21 ZINC000257308388 572316734 /nfs/dbraw/zinc/31/67/34/572316734.db2.gz TWOCNYAHCRNYAD-OMLWRBBXSA-N 0 1 562.730 6.882 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000408710512 1069735832 /nfs/dbraw/zinc/73/58/32/1069735832.db2.gz ZKEFRBAMAKSVDH-UHFFFAOYSA-N 0 1 528.472 5.101 40 0 KKABMN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n32)cc1 ZINC000408844345 1070050426 /nfs/dbraw/zinc/05/04/26/1070050426.db2.gz CNKWSKSVUMGLPU-CBYYHRJHSA-N 0 1 580.493 5.285 40 0 KKABMN Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)cc2)c1 ZINC000408923728 1070241281 /nfs/dbraw/zinc/24/12/81/1070241281.db2.gz KYGOMAWTYXDACG-UHFFFAOYSA-N 0 1 553.728 6.503 40 0 KKABMN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n21 ZINC000408958093 1070324990 /nfs/dbraw/zinc/32/49/90/1070324990.db2.gz VBVBLHMZHGPEKP-HUHAETNCSA-N 0 1 701.231 5.189 40 0 KKABMN O=c1[nH]c(-c2cc(Br)cc(I)c2O)nc2sc3c(c21)CCCCCC3 ZINC000408985171 1070345924 /nfs/dbraw/zinc/34/59/24/1070345924.db2.gz ABSRFCGUYROKSV-UHFFFAOYSA-N 0 1 531.213 5.796 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccccc1F)OCc1ccccc1 ZINC000408999374 1070374069 /nfs/dbraw/zinc/37/40/69/1070374069.db2.gz COVJRIXGECGOFK-FQEVSTJZSA-N 0 1 660.221 5.217 40 0 KKABMN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)cc(Br)c4O)c(=O)n32)cc1 ZINC000409083072 1070507805 /nfs/dbraw/zinc/50/78/05/1070507805.db2.gz KLYRSCAWCZGLQO-JGTYQCAFSA-N 0 1 610.917 5.004 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 ZINC000409166417 1070584163 /nfs/dbraw/zinc/58/41/63/1070584163.db2.gz FPTSFODJNMBDQY-JGCGQSQUSA-N 0 1 601.750 5.873 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c1 ZINC000409411776 1070922409 /nfs/dbraw/zinc/92/24/09/1070922409.db2.gz ZQWUTEOCCUIVTE-UHFFFAOYSA-N 0 1 507.011 6.281 40 0 KKABMN COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)N(C)Cc2ccc3ncccc3c2)CC1 ZINC000585271680 1071023973 /nfs/dbraw/zinc/02/39/73/1071023973.db2.gz MUOBOEQYFAVUGN-UHFFFAOYSA-N 0 1 502.442 5.060 40 0 KKABMN COc1ccc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cccn1 ZINC000585274628 1071030463 /nfs/dbraw/zinc/03/04/63/1071030463.db2.gz LPCGBZCRXOIISR-MUUNZHRXSA-N 0 1 514.066 5.037 40 0 KKABMN O=C1S/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000409226947 1071074386 /nfs/dbraw/zinc/07/43/86/1071074386.db2.gz OATHASDIKKZSJE-VGOFMYFVSA-N 0 1 550.599 5.649 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000408925442 1071078259 /nfs/dbraw/zinc/07/82/59/1071078259.db2.gz TVUKGZFIAZUBDT-UHFFFAOYSA-N 0 1 595.552 6.369 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)cc1 ZINC000408920795 1071098131 /nfs/dbraw/zinc/09/81/31/1071098131.db2.gz NFNJBSHGGNSOMM-UHFFFAOYSA-N 0 1 556.688 5.071 40 0 KKABMN COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Cl)c5O)c(=O)n42)c2ccccc2CC3)c1 ZINC000197321278 1071209792 /nfs/dbraw/zinc/20/97/92/1071209792.db2.gz FNASJEHITAPRCI-YXDQGSNCSA-N 0 1 579.903 5.449 40 0 KKABMN COc1ccccc1-c1cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)n1 ZINC000012602827 1071239574 /nfs/dbraw/zinc/23/95/74/1071239574.db2.gz FOHHULVAXQGHIC-ZWSUVBHBSA-N 0 1 502.659 5.820 40 0 biogenic,in-vitro KKABMN COc1ccc(C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103546813 1071308745 /nfs/dbraw/zinc/30/87/45/1071308745.db2.gz NXWDDGDDTWIZOE-JCUDBWTNSA-N 0 1 576.052 5.961 40 0 KKABMN CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408701706 1071450886 /nfs/dbraw/zinc/45/08/86/1071450886.db2.gz DFWMSFCBALVGRG-UHFFFAOYSA-N 0 1 641.793 5.694 40 0 KKABMN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n32)c(OC)c1 ZINC000408976033 1071473396 /nfs/dbraw/zinc/47/33/96/1071473396.db2.gz DSRQEJAHGFPJQO-UTWPHBJQSA-N 0 1 685.394 5.122 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 ZINC000408711269 1071502729 /nfs/dbraw/zinc/50/27/29/1071502729.db2.gz ASQXXVLCKSDOAB-UHFFFAOYSA-N 0 1 614.145 5.676 40 0 KKABMN Cc1cc(I)ccc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408737048 1071553723 /nfs/dbraw/zinc/55/37/23/1071553723.db2.gz LGAKHQOZDOAIHB-OAQYLSRUSA-N 0 1 782.154 5.991 40 0 KKABMN Cc1ccc(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)cc1C ZINC000408736952 1071554358 /nfs/dbraw/zinc/55/43/58/1071554358.db2.gz KDSSBHCJTYERPB-JOCHJYFZSA-N 0 1 670.285 5.694 40 0 KKABMN C=C1N=C(SCc2ccc(Cl)cc2Cl)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408994727 1071556776 /nfs/dbraw/zinc/55/67/76/1071556776.db2.gz ZVQYCNRFOFFEOF-OAQYLSRUSA-N 0 1 525.454 5.790 40 0 KKABMN O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccccc1)OCc1ccccc1 ZINC000408738294 1071609284 /nfs/dbraw/zinc/60/92/84/1071609284.db2.gz REKAVORZXIDCSE-FQEVSTJZSA-N 0 1 642.231 5.078 40 0 KKABMN Cc1sc(NC(=O)[C@@H](Cc2cc(I)c(O)c(I)c2)NC(=O)OCc2ccccc2)nc1-c1ccccc1 ZINC000408738297 1071609337 /nfs/dbraw/zinc/60/93/37/1071609337.db2.gz RGVHANBGPJPZFR-JOCHJYFZSA-N 0 1 739.373 6.510 40 0 KKABMN C[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000409004029 1071634218 /nfs/dbraw/zinc/63/42/18/1071634218.db2.gz WIAUSNWFTQGEFA-AOMKIAJQSA-N 0 1 670.285 5.316 40 0 KKABMN O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1 ZINC000409002052 1071642387 /nfs/dbraw/zinc/64/23/87/1071642387.db2.gz LVBUJVLYBGNAAN-NEPGVILWSA-N 0 1 776.453 7.545 40 0 KKABMN O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1 ZINC000409000572 1071649322 /nfs/dbraw/zinc/64/93/22/1071649322.db2.gz XOYIVHMEIMVWLH-AREMUKBSSA-N 0 1 718.329 6.745 40 0 KKABMN COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1 ZINC000408998407 1071659670 /nfs/dbraw/zinc/65/96/70/1071659670.db2.gz BFJFYBWXTVVZET-HXUWFJFHSA-N 0 1 706.702 5.740 40 0 KKABMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c(O)c(I)c3)sc2=N1 ZINC000409035353 1071752529 /nfs/dbraw/zinc/75/25/29/1071752529.db2.gz SJDWRMTXDIRCIU-JGZDWKDESA-N 0 1 809.258 5.264 40 0 KKABMN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)cc(Br)c4O)c(=O)n32)cc1 ZINC000409077415 1072156771 /nfs/dbraw/zinc/15/67/71/1072156771.db2.gz DPJGOXJORBZOMK-LYRGBEMXSA-N 0 1 655.368 5.113 40 0 KKABMN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(C)C)=N[C@H]1c1cccc(Br)c1 ZINC000409335274 1072341185 /nfs/dbraw/zinc/34/11/85/1072341185.db2.gz KSUBQEDCWPOPQB-QHCPKHFHSA-N 0 1 530.488 5.782 40 0 KKABMN C=C1N=C(SCC(=O)Nc2ccccc2C(C)C)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC ZINC000409335274 1072341194 /nfs/dbraw/zinc/34/11/94/1072341194.db2.gz KSUBQEDCWPOPQB-QHCPKHFHSA-N 0 1 530.488 5.782 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1 ZINC000409369788 1072656946 /nfs/dbraw/zinc/65/69/46/1072656946.db2.gz XREGWWJQPRBAMP-AREMUKBSSA-N 0 1 541.431 6.299 40 0 KKABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCc2c(Cl)cccc2Cl)c(OCC)c1 ZINC000409368625 1072663688 /nfs/dbraw/zinc/66/36/88/1072663688.db2.gz FLPYMENRVCFLGC-AREMUKBSSA-N 0 1 541.431 6.299 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2Cl)c1 ZINC000409382934 1072704641 /nfs/dbraw/zinc/70/46/41/1072704641.db2.gz YMPMZWLYMGJYKW-UHFFFAOYSA-N 0 1 519.066 6.600 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2Cl)cc1C ZINC000409380934 1072715463 /nfs/dbraw/zinc/71/54/63/1072715463.db2.gz KDMCRKYAGLUVIT-UHFFFAOYSA-N 0 1 507.011 6.802 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)cc2)c1 ZINC000409174191 1072723757 /nfs/dbraw/zinc/72/37/57/1072723757.db2.gz TUEBBAIWCKBANJ-JGCGQSQUSA-N 0 1 617.749 5.574 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)ccc2Cl)c1 ZINC000409412606 1072787144 /nfs/dbraw/zinc/78/71/44/1072787144.db2.gz YNSBPGWWEJYXHJ-UHFFFAOYSA-N 0 1 521.038 6.589 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)cc1 ZINC000409412377 1072787478 /nfs/dbraw/zinc/78/74/78/1072787478.db2.gz VORPIYQAFIGNLP-UHFFFAOYSA-N 0 1 600.118 5.819 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c(C)c1 ZINC000409412427 1072787503 /nfs/dbraw/zinc/78/75/03/1072787503.db2.gz WQUSSEWZWOHDIZ-OAQYLSRUSA-N 0 1 562.091 6.501 40 0 KKABMN CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000409412346 1072789354 /nfs/dbraw/zinc/78/93/54/1072789354.db2.gz UUTXHTVUBFVDTA-KRWDZBQOSA-N 0 1 500.020 5.230 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 ZINC000409182497 1072789689 /nfs/dbraw/zinc/78/96/89/1072789689.db2.gz LYJOKXNZLDWBNA-UHFFFAOYSA-N 0 1 525.479 5.983 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3)ccc2Cl)cc1 ZINC000409412165 1072790667 /nfs/dbraw/zinc/79/06/67/1072790667.db2.gz SLEWCPGWWNNGHT-UHFFFAOYSA-N 0 1 590.510 6.156 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3Cl)ccc2Cl)cc1C ZINC000409411818 1072792170 /nfs/dbraw/zinc/79/21/70/1072792170.db2.gz ZZNITUBFIHABTL-UHFFFAOYSA-N 0 1 523.507 6.074 40 0 KKABMN Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 ZINC000409411681 1072793301 /nfs/dbraw/zinc/79/33/01/1072793301.db2.gz ZBTQXGPMBRDAON-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000409411581 1072795019 /nfs/dbraw/zinc/79/50/19/1072795019.db2.gz JRULUKXSQABKCF-UHFFFAOYSA-N 0 1 638.089 6.830 40 0 KKABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000409411207 1072796641 /nfs/dbraw/zinc/79/66/41/1072796641.db2.gz 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HIIUBUUYWCUMDT-UHFFFAOYSA-N 0 1 523.079 6.994 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3C)ccc2Cl)cc1 ZINC000409409292 1072812214 /nfs/dbraw/zinc/81/22/14/1072812214.db2.gz GWJNTVPNLOQZRQ-UHFFFAOYSA-N 0 1 540.810 5.615 40 0 KKABMN CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 ZINC000409408878 1072813169 /nfs/dbraw/zinc/81/31/69/1072813169.db2.gz DWBQNZOMWVQOHZ-UHFFFAOYSA-N 0 1 500.020 5.150 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccco4)cc3)cc2)c1 ZINC000409407793 1072819881 /nfs/dbraw/zinc/81/98/81/1072819881.db2.gz HVJQOUUSPVOZPN-LJAQVGFWSA-N 0 1 593.683 5.124 40 0 KKABMN O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1c1cccc(Cl)c1 ZINC000409209479 1072968166 /nfs/dbraw/zinc/96/81/66/1072968166.db2.gz FRHACPZXLLOAIB-AWNIVKPZSA-N 0 1 583.572 5.496 40 0 KKABMN CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)c1ccc(Br)cc1 ZINC000001324586 551642582 /nfs/dbraw/zinc/64/25/82/551642582.db2.gz UPXAPVBFKSOIIB-UHFFFAOYSA-N 0 1 598.313 6.062 40 0 KKABMN CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374603 551654410 /nfs/dbraw/zinc/65/44/10/551654410.db2.gz GKOQZPWRTDYLDZ-HHHXNRCGSA-N 0 1 500.647 5.052 40 0 KKABMN CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374960 551655989 /nfs/dbraw/zinc/65/59/89/551655989.db2.gz HMIDLBSNAUFLKO-RUZDIDTESA-N 0 1 534.636 5.005 40 0 KKABMN Cc1cccc(CP(Cc2cccc(C)c2)CC2(Cp3c4ccccc4c4ccccc43)COC2)c1 ZINC000001651646 551688054 /nfs/dbraw/zinc/68/80/54/551688054.db2.gz NCFUYQICOXAVOK-UHFFFAOYSA-N 0 1 508.582 9.495 40 0 KKABMN Nc1ccc2[nH]c(-c3ccc(C(c4ccc(-c5nc6ccc(N)cc6[nH]5)cc4)(C(F)(F)F)C(F)(F)F)cc3)nc2c1 ZINC000002026420 551736622 /nfs/dbraw/zinc/73/66/22/551736622.db2.gz FLNGMQWUUHZUMW-UHFFFAOYSA-N 0 1 566.509 7.348 40 0 KKABMN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1OC ZINC000002114926 551769255 /nfs/dbraw/zinc/76/92/55/551769255.db2.gz YUDJOXKWGWQRIQ-RAESKKBESA-N 0 1 571.633 5.316 40 0 KKABMN COc1cccc(C(O)=C2[C@H](C(=O)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000002443352 552120327 /nfs/dbraw/zinc/12/03/27/552120327.db2.gz ARHLRNPVGBBQBT-JCUDBWTNSA-N 0 1 544.582 5.690 40 0 KKABMN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Br)cc1 ZINC000003865089 552420829 /nfs/dbraw/zinc/42/08/29/552420829.db2.gz DBRVFEKELYBOMM-YPWXSCLLSA-N 0 1 543.523 8.588 40 0 KKABMN Brc1ccc(-c2nc(-c3ccccc3Br)c(-c3ccc(Br)cc3)[nH]2)cc1 ZINC000006446164 552588621 /nfs/dbraw/zinc/58/86/21/552588621.db2.gz PRPOXEMHPIEYSU-UHFFFAOYSA-N 0 1 533.061 7.698 40 0 KKABMN CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000009010078 553199746 /nfs/dbraw/zinc/19/97/46/553199746.db2.gz XHVBRGNDWWRRBB-QJYBTNCXSA-N 0 1 532.684 6.536 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063608 553205512 /nfs/dbraw/zinc/20/55/12/553205512.db2.gz FBRQYPVKFJCAOG-UHFFFAOYSA-N 0 1 517.626 5.630 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@]23c2ccccc2)cc1 ZINC000009076199 553207647 /nfs/dbraw/zinc/20/76/47/553207647.db2.gz AMQXICBZAUZORP-QIBDARBMSA-N 0 1 506.558 5.077 40 0 KKABMN COc1ccc([C@H]2N(c3ccccc3)OC3C(=O)N(c4cccc(OC)c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009076199 553207648 /nfs/dbraw/zinc/20/76/48/553207648.db2.gz AMQXICBZAUZORP-QIBDARBMSA-N 0 1 506.558 5.077 40 0 KKABMN CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 ZINC000010112326 553328754 /nfs/dbraw/zinc/32/87/54/553328754.db2.gz UMMHZCSZNSYUCV-UHFFFAOYSA-N 0 1 501.004 5.495 40 0 KKABMN CCc1ccc2[nH]c(=O)c(CN([C@H](CC)c3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 ZINC000013063741 553443781 /nfs/dbraw/zinc/44/37/81/553443781.db2.gz BEOHCXDVFKYVLE-HHHXNRCGSA-N 0 1 502.638 5.550 40 0 KKABMN CCOc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500678 553466073 /nfs/dbraw/zinc/46/60/73/553466073.db2.gz XFSIUPPXOWEMRY-SANMLTNESA-N 0 1 504.635 5.087 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000013769611 553489180 /nfs/dbraw/zinc/48/91/80/553489180.db2.gz NVILDXNSTJZWOP-PVHODMMVSA-N 0 1 508.505 5.096 40 0 KKABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013786589 553490760 /nfs/dbraw/zinc/49/07/60/553490760.db2.gz WSGXYDUGBGMQTN-KCHLEUMXSA-N 0 1 500.595 5.624 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000014154657 553504361 /nfs/dbraw/zinc/50/43/61/553504361.db2.gz DBANUNLRBQWWEC-UHFFFAOYSA-N 0 1 500.020 5.231 40 0 KKABMN Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 ZINC000014154482 553504375 /nfs/dbraw/zinc/50/43/75/553504375.db2.gz JVSZNSYNHIVVTH-UHFFFAOYSA-N 0 1 503.089 5.729 40 0 KKABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Sc3ccccc3)ccc2Cl)c1 ZINC000014155005 553504776 /nfs/dbraw/zinc/50/47/76/553504776.db2.gz RBKVQHWOHRGACG-UHFFFAOYSA-N 0 1 523.079 7.161 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NCC(C)C)ccc2Cl)c1C ZINC000014155616 553505390 /nfs/dbraw/zinc/50/53/90/553505390.db2.gz KWUOXPSDSVXXQY-UHFFFAOYSA-N 0 1 514.047 5.396 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2Cl)c1C ZINC000014155850 553505516 /nfs/dbraw/zinc/50/55/16/553505516.db2.gz YXBTXSZZMNUSBR-UHFFFAOYSA-N 0 1 507.837 6.081 40 0 KKABMN O=C(CCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c31)CCCC2)NCCc1c[nH]c2ccccc12 ZINC000014946303 553522127 /nfs/dbraw/zinc/52/21/27/553522127.db2.gz ULGJWNIHLSLQPZ-UHFFFAOYSA-N 0 1 537.535 7.623 40 0 endogenous,in-man KKABMN CCC(=O)Oc1ccc([C@@H](CN(C)C)OC(=O)C(c2ccccc2)c2ccccc2)cc1OC(=O)CC ZINC000017148006 553589087 /nfs/dbraw/zinc/58/90/87/553589087.db2.gz KDKOLDOPFLIRTB-AREMUKBSSA-N 0 1 503.595 5.295 40 0 KKABMN COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)CC2=NCC3)N(C)CC4 ZINC000070665710 553596920 /nfs/dbraw/zinc/59/69/20/553596920.db2.gz XYCPAFFKEUHURW-NDEPHWFRSA-N 0 1 592.692 6.676 40 0 biogenic KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000019931480 553635137 /nfs/dbraw/zinc/63/51/37/553635137.db2.gz RBBPLFMLQUNOFQ-UHFFFAOYSA-N 0 1 511.028 5.475 40 0 KKABMN COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2 ZINC000072314933 553647192 /nfs/dbraw/zinc/64/71/92/553647192.db2.gz CLRSLRWKONPSRQ-CPOWQTMSSA-N 0 1 659.271 6.584 40 0 in-vitro KKABMN CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020048288 553670483 /nfs/dbraw/zinc/67/04/83/553670483.db2.gz MTDQMEIILVPXEB-QHCPKHFHSA-N 0 1 521.060 5.667 40 0 KKABMN Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000020049801 553670833 /nfs/dbraw/zinc/67/08/33/553670833.db2.gz MAFZJJLPFZPKDO-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)c1 ZINC000020061224 553674663 /nfs/dbraw/zinc/67/46/63/553674663.db2.gz DFWOAMXICSABBJ-UHFFFAOYSA-N 0 1 507.033 5.030 40 0 KKABMN O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000020765845 553697163 /nfs/dbraw/zinc/69/71/63/553697163.db2.gz LFGSQHQQQXTTKH-UHFFFAOYSA-N 0 1 519.022 6.526 40 0 KKABMN O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 ZINC000020765842 553697269 /nfs/dbraw/zinc/69/72/69/553697269.db2.gz ZFJYBCMVVIRZEM-UHFFFAOYSA-N 0 1 500.645 6.232 40 0 KKABMN CC(C)C(=O)[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 ZINC000022059574 553725083 /nfs/dbraw/zinc/72/50/83/553725083.db2.gz GQGGAQUHBXLZMT-LOYHVIPDSA-N 0 1 523.604 6.851 40 0 in-vitro KKABMN CCC(CC)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587297 553747921 /nfs/dbraw/zinc/74/79/21/553747921.db2.gz DVTLHEGPDHXYHB-UHFFFAOYSA-N 0 1 507.666 6.521 40 0 KKABMN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1 ZINC000022866340 553763447 /nfs/dbraw/zinc/76/34/47/553763447.db2.gz DFEXSHHTZXYELX-UUWRZZSWSA-N 0 1 603.771 5.915 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCC1 ZINC000026115243 553816202 /nfs/dbraw/zinc/81/62/02/553816202.db2.gz CGKHICXXSVOAPL-UHFFFAOYSA-N 0 1 503.045 5.891 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C(=O)N1CCCCC1 ZINC000026116562 553816582 /nfs/dbraw/zinc/81/65/82/553816582.db2.gz NPMCSPMDMRHHAV-UHFFFAOYSA-N 0 1 517.072 6.281 40 0 KKABMN CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCCCC1 ZINC000026120770 553817821 /nfs/dbraw/zinc/81/78/21/553817821.db2.gz HRQYXZZCSYYZLZ-UHFFFAOYSA-N 0 1 506.999 5.898 40 0 KKABMN O=C(Oc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1)c1ccccc1 ZINC000097954268 553822603 /nfs/dbraw/zinc/82/26/03/553822603.db2.gz FGYBWTFVCYLGRF-QKDODKLFSA-N 0 1 524.960 5.610 40 0 KKABMN Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000097955243 553830259 /nfs/dbraw/zinc/83/02/59/553830259.db2.gz YCCPIQFTOOLLBA-MHBFXTRMSA-N 0 1 532.427 5.316 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c(C)c1 ZINC000030866292 553859792 /nfs/dbraw/zinc/85/97/92/553859792.db2.gz DUTKZTHQIHUQAH-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN CCc1c(Cl)cc(NC(=O)[C@@H](CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c(O)c1Cl ZINC000031494657 553861575 /nfs/dbraw/zinc/86/15/75/553861575.db2.gz LFDFDMAPABBGSE-JOCHJYFZSA-N 0 1 508.530 8.433 40 0 KKABMN O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000032116762 553865260 /nfs/dbraw/zinc/86/52/60/553865260.db2.gz OFUWYDTYCJAVSV-FPYGCLRLSA-N 0 1 504.167 6.922 40 0 KKABMN O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@H](Cc1ccccc1)N[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000033354996 553932657 /nfs/dbraw/zinc/93/26/57/553932657.db2.gz OUNJCHWZWVJYTM-QKGBPWMMSA-N 0 1 548.042 5.102 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000037021513 554230818 /nfs/dbraw/zinc/23/08/18/554230818.db2.gz VVEKJYDVVBLRSP-UHFFFAOYSA-N 0 1 503.546 5.354 40 0 KKABMN CSCC[C@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000100150943 554231547 /nfs/dbraw/zinc/23/15/47/554231547.db2.gz XISMLAMAWBDSCB-QZZNWPIWSA-N 0 1 547.680 5.113 40 0 KKABMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(C)c(Cl)c4)c(O)c3ON2c2cccc(Br)c2)cc1 ZINC000100208463 554248644 /nfs/dbraw/zinc/24/86/44/554248644.db2.gz YSNVCRQLJRUZRP-VJBWXMMDSA-N 0 1 511.803 5.770 40 0 KKABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)ccc4C)cc3)CC2)c1 ZINC000039752592 554280032 /nfs/dbraw/zinc/28/00/32/554280032.db2.gz DRQFYUAJUMNRNK-UHFFFAOYSA-N 0 1 512.075 5.608 40 0 KKABMN CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1 ZINC000100308578 554297246 /nfs/dbraw/zinc/29/72/46/554297246.db2.gz KBFSXKVEJQHOGU-UHFFFAOYSA-N 0 1 524.440 6.387 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc(I)ccc1Cl ZINC000100309069 554298252 /nfs/dbraw/zinc/29/82/52/554298252.db2.gz KMJKFTDAEBXASU-UHFFFAOYSA-N 0 1 569.580 6.473 40 0 KKABMN CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Cl ZINC000100309299 554298447 /nfs/dbraw/zinc/29/84/47/554298447.db2.gz TUFDWPGKAVQFBW-UHFFFAOYSA-N 0 1 546.830 6.142 40 0 KKABMN COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)cc1Br ZINC000100309407 554298460 /nfs/dbraw/zinc/29/84/60/554298460.db2.gz USJSNTHUBRFAFU-UHFFFAOYSA-N 0 1 518.161 5.986 40 0 KKABMN O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(COc2ccccc2)c1 ZINC000100309319 554298464 /nfs/dbraw/zinc/29/84/64/554298464.db2.gz GMXJKUDSZGWEAN-UHFFFAOYSA-N 0 1 574.456 6.669 40 0 KKABMN Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c(Cl)c1 ZINC000100310152 554299999 /nfs/dbraw/zinc/29/99/99/554299999.db2.gz KUNOANUGDDKMSY-UHFFFAOYSA-N 0 1 516.804 6.052 40 0 KKABMN O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cccc(I)c1 ZINC000100311383 554300887 /nfs/dbraw/zinc/30/08/87/554300887.db2.gz OALTVYHECBLYRF-UHFFFAOYSA-N 0 1 535.135 5.820 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1 ZINC000044849360 554304899 /nfs/dbraw/zinc/30/48/99/554304899.db2.gz GWLXMTHTJRCVBR-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3ccccc3C)ccc2Cl)c1 ZINC000044849364 554304916 /nfs/dbraw/zinc/30/49/16/554304916.db2.gz GWLXMTHTJRCVBR-MUUNZHRXSA-N 0 1 519.066 6.585 40 0 KKABMN Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c2ccccc2)cc1 ZINC000044880978 554307574 /nfs/dbraw/zinc/30/75/74/554307574.db2.gz RPZYVFODNKXREC-NDEPHWFRSA-N 0 1 519.066 6.585 40 0 KKABMN Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000044945914 554309977 /nfs/dbraw/zinc/30/99/77/554309977.db2.gz JZMZQNOOUYYNNG-UHFFFAOYSA-N 0 1 509.031 5.182 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000044946786 554310457 /nfs/dbraw/zinc/31/04/57/554310457.db2.gz YJTVHGQZXZZZJB-LJQANCHMSA-N 0 1 512.075 5.933 40 0 KKABMN Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000044946786 554310459 /nfs/dbraw/zinc/31/04/59/554310459.db2.gz YJTVHGQZXZZZJB-LJQANCHMSA-N 0 1 512.075 5.933 40 0 KKABMN CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044949499 554310782 /nfs/dbraw/zinc/31/07/82/554310782.db2.gz BBWCBGIGAYFUKM-HSZRJFAPSA-N 0 1 505.061 5.967 40 0 KKABMN CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000100344945 554329648 /nfs/dbraw/zinc/32/96/48/554329648.db2.gz IRONZAVYENYPLI-UHFFFAOYSA-N 0 1 575.525 6.597 40 0 KKABMN CCOc1cc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c(OCC)cc1S(=O)(=O)N1CCC(C)CC1 ZINC000100440994 554393696 /nfs/dbraw/zinc/39/36/96/554393696.db2.gz CLUPHZBZISMTBM-UHFFFAOYSA-N 0 1 625.213 5.003 40 0 KKABMN COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)C3C(=O)C2[C@@H](c2ccc(OC)cc2)N[C@@H]3c2ccc(OC)cc2)cc1 ZINC000059641106 554416940 /nfs/dbraw/zinc/41/69/40/554416940.db2.gz SJYGOTYPICEFKJ-FFDVQFSJSA-N 0 1 564.682 5.994 40 0 KKABMN CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@@]12c1ccccc1NC2=O ZINC000059785525 554430263 /nfs/dbraw/zinc/43/02/63/554430263.db2.gz QYQDPBFSISDNBS-XWXJLYGMSA-N 0 1 527.624 5.417 40 0 KKABMN CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)c2)cc1 ZINC000059852475 554451584 /nfs/dbraw/zinc/45/15/84/554451584.db2.gz JOFOJILSRLKGFW-UHFFFAOYSA-N 0 1 547.076 6.922 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059882331 554458231 /nfs/dbraw/zinc/45/82/31/554458231.db2.gz ZUZPUGKDTHIRTM-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000059882899 554459244 /nfs/dbraw/zinc/45/92/44/554459244.db2.gz IZFKSAPTLFIZHN-UHFFFAOYSA-N 0 1 607.754 5.564 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000059884672 554463083 /nfs/dbraw/zinc/46/30/83/554463083.db2.gz SDJICINONHTXPG-UHFFFAOYSA-N 0 1 614.145 5.600 40 0 KKABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)cc2)n1 ZINC000059923393 554473153 /nfs/dbraw/zinc/47/31/53/554473153.db2.gz FVXPEQIVDNSBDF-UHFFFAOYSA-N 0 1 620.540 5.111 40 0 KKABMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)ccc1N1CCCCC1 ZINC000100920055 554521088 /nfs/dbraw/zinc/52/10/88/554521088.db2.gz MWNJOSWXUUIXIF-URLMMPGGSA-N 0 1 539.698 5.210 40 0 KKABMN CN(C)[P@]1(NN(c2ccccc2)c2ccccc2)=NC(NN(c2ccccc2)c2ccccc2)=NC(C(Cl)(Cl)Cl)=N1 ZINC000100930146 554526814 /nfs/dbraw/zinc/52/68/14/554526814.db2.gz LFRJUVJPTCHPMM-RWYGWLOXSA-N 0 1 625.932 8.318 40 0 KKABMN COC(=O)c1cc(NC(=O)c2cc(Sc3nc4ccccc4[nH]3)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100988508 554549135 /nfs/dbraw/zinc/54/91/35/554549135.db2.gz AATOPFAIFMKFAE-UHFFFAOYSA-N 0 1 527.558 5.398 40 0 KKABMN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101064370 554571518 /nfs/dbraw/zinc/57/15/18/554571518.db2.gz 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Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)ccc2Cl)c1 ZINC000109284253 571428926 /nfs/dbraw/zinc/42/89/26/571428926.db2.gz CMQNXOWLJZQADS-UHFFFAOYSA-N 0 1 604.537 6.464 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc2Cl)cc1 ZINC000109350551 571429058 /nfs/dbraw/zinc/42/90/58/571429058.db2.gz CULNKCUCUKQUEX-UHFFFAOYSA-N 0 1 543.925 6.419 40 0 KKABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000109754622 571429922 /nfs/dbraw/zinc/42/99/22/571429922.db2.gz KCJKWQQUJHSLRR-UHFFFAOYSA-N 0 1 600.118 5.535 40 0 KKABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1F)c1ccc(Cl)cc1Cl ZINC000113510682 571439410 /nfs/dbraw/zinc/43/94/10/571439410.db2.gz OWHGHUJKGZGJGB-UHFFFAOYSA-N 0 1 531.392 6.978 40 0 KKABMN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)c(OC)cc1Cl ZINC000113511981 571439571 /nfs/dbraw/zinc/43/95/71/571439571.db2.gz YFPSDIALEGVRML-UHFFFAOYSA-N 0 1 533.792 5.856 40 0 KKABMN 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CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3ccc(Br)cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150419067 571486873 /nfs/dbraw/zinc/48/68/73/571486873.db2.gz PEJWZSVCSMCFQF-WQDCPGLISA-N 0 1 631.570 7.504 40 0 KKABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000150427000 571491435 /nfs/dbraw/zinc/49/14/35/571491435.db2.gz XKQSSGZWSGXBFQ-UHFFFAOYSA-N 0 1 664.589 5.954 40 0 KKABMN O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1 ZINC000150427174 571491449 /nfs/dbraw/zinc/49/14/49/571491449.db2.gz LFNDAGSBDJYDPC-ZXHXELASSA-N 0 1 669.572 8.602 40 0 KKABMN O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000150428313 571491907 /nfs/dbraw/zinc/49/19/07/571491907.db2.gz HFKVUXRQAYZYBS-PUOAKAQUSA-N 0 1 681.586 7.755 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2Cl)c1C ZINC000150433691 571494459 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KKABMN CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1)c1ccc(OC)c(C)c1 ZINC000225098526 571646974 /nfs/dbraw/zinc/64/69/74/571646974.db2.gz SDLUCGPLFVVANB-JOCHJYFZSA-N 0 1 501.048 5.956 40 0 KKABMN CC(C)(C)C[C@@H]1N2[C@@H](C(=O)O[C@@H](c3ccccc3)[C@@H]2c2ccccc2)[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000225491542 571861675 /nfs/dbraw/zinc/86/16/75/571861675.db2.gz RPMFQFBFADLWIT-ALTATQRNSA-N 0 1 643.586 8.635 40 0 KKABMN CC(C)n1c2ccc(S(=O)(=O)Nc3ccccc3SCc3ccc(Cl)cc3)cc2sc1=O ZINC000225716041 572044102 /nfs/dbraw/zinc/04/41/02/572044102.db2.gz HCEPRCPPRYUWHZ-UHFFFAOYSA-N 0 1 505.086 6.390 40 0 KKABMN COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1 ZINC000225718064 572045735 /nfs/dbraw/zinc/04/57/35/572045735.db2.gz YZESYFDQWAOTEP-UHFFFAOYSA-N 0 1 505.017 5.899 40 0 KKABMN COc1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c(OC)cc1Cl ZINC000225804231 572072003 /nfs/dbraw/zinc/07/20/03/572072003.db2.gz POJFFKYVBOCEQN-UHFFFAOYSA-N 0 1 525.435 5.236 40 0 KKABMN O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1nc(-c2ccccc2)n[nH]1 ZINC000226022870 572106968 /nfs/dbraw/zinc/10/69/68/572106968.db2.gz GUWZBTLESQWMCO-UHFFFAOYSA-N 0 1 610.976 5.531 40 0 KKABMN O=c1[n-]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@@H]2c1cc(I)c(O)c(I)c1 ZINC000261365510 572107884 /nfs/dbraw/zinc/10/78/84/572107884.db2.gz SVULLNYZXOPQIS-NRFANRHFSA-O 0 1 701.735 5.970 40 0 KKABMN CCC[C@H](CC)OC(=O)N[C@H](N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 ZINC000299754590 572134246 /nfs/dbraw/zinc/13/42/46/572134246.db2.gz XFVQQPKIWVJXPD-IEWVHIKDSA-N 0 1 629.762 5.443 40 0 KKABMN O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000408528832 572166078 /nfs/dbraw/zinc/16/60/78/572166078.db2.gz WWPNMUDFFKOGMG-UHFFFAOYSA-N 0 1 558.516 6.702 40 0 KKABMN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)sc2c1CCCC2 ZINC000408545229 572218371 /nfs/dbraw/zinc/21/83/71/572218371.db2.gz JLXCSIALFMJXOG-UHFFFAOYSA-N 0 1 533.071 5.819 40 0 KKABMN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000408545450 572219159 /nfs/dbraw/zinc/21/91/59/572219159.db2.gz QJNCCGJREFBNKK-QGZVFWFLSA-N 0 1 500.020 5.230 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)c(C)c1 ZINC000408545838 572221132 /nfs/dbraw/zinc/22/11/32/572221132.db2.gz OUYQGXIXYXZZJV-UHFFFAOYSA-N 0 1 570.092 5.811 40 0 KKABMN CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 ZINC000408545797 572221191 /nfs/dbraw/zinc/22/11/91/572221191.db2.gz AFAGQVYYKMNKGA-SFHVURJKSA-N 0 1 514.047 5.538 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3)ccc2Cl)cc1C ZINC000408546288 572222559 /nfs/dbraw/zinc/22/25/59/572222559.db2.gz DKKZTOWGNGHDTE-UHFFFAOYSA-N 0 1 618.564 6.773 40 0 KKABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSCc2ccc(Cl)cc2Cl)ccc1Cl ZINC000408546275 572222652 /nfs/dbraw/zinc/22/26/52/572222652.db2.gz DICCNRYABKZRKB-UHFFFAOYSA-N 0 1 543.925 6.419 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc2Cl)cc1 ZINC000408546475 572223346 /nfs/dbraw/zinc/22/33/46/572223346.db2.gz SULNXSAAXCTPBI-UHFFFAOYSA-N 0 1 526.058 5.764 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccc(Cl)cc3Cl)ccc2Cl)c1C ZINC000408546592 572223668 /nfs/dbraw/zinc/22/36/68/572223668.db2.gz FMRRDCQRRROUMK-UHFFFAOYSA-N 0 1 557.952 6.728 40 0 KKABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000408546569 572223715 /nfs/dbraw/zinc/22/37/15/572223715.db2.gz UMELNHLBXJRXKO-UHFFFAOYSA-N 0 1 500.020 5.231 40 0 KKABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408546824 572224008 /nfs/dbraw/zinc/22/40/08/572224008.db2.gz GQFSNHADOSORPF-UHFFFAOYSA-N 0 1 671.819 5.459 40 0 KKABMN C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 ZINC000408547692 572226907 /nfs/dbraw/zinc/22/69/07/572226907.db2.gz LKFSZDTWTFGMCM-LJQANCHMSA-N 0 1 534.037 5.884 40 0 KKABMN O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000408547913 572227350 /nfs/dbraw/zinc/22/73/50/572227350.db2.gz OMILHYLDUZTNED-UHFFFAOYSA-N 0 1 513.402 6.839 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3c(F)cccc3Cl)ccc2Cl)c1C ZINC000408548748 572230012 /nfs/dbraw/zinc/23/00/12/572230012.db2.gz ULCNMMOLLXNQRS-UHFFFAOYSA-N 0 1 541.497 6.213 40 0 KKABMN O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000408549332 572231353 /nfs/dbraw/zinc/23/13/53/572231353.db2.gz XNRPCPIEXOFHKM-UHFFFAOYSA-N 0 1 512.031 5.456 40 0 KKABMN COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2 ZINC000408549309 572231569 /nfs/dbraw/zinc/23/15/69/572231569.db2.gz XESRPAUTSGSQCF-UHFFFAOYSA-N 0 1 519.044 5.428 40 0 KKABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)c1 ZINC000408549506 572231917 /nfs/dbraw/zinc/23/19/17/572231917.db2.gz ZAUSNPUWUALPJG-UHFFFAOYSA-N 0 1 609.726 5.483 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408557140 572244754 /nfs/dbraw/zinc/24/47/54/572244754.db2.gz LIERZSVWAVOOKY-UHFFFAOYSA-N 0 1 508.983 6.194 40 0 KKABMN COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000408596212 572270856 /nfs/dbraw/zinc/27/08/56/572270856.db2.gz RRIUBSRZZZWZFN-UHFFFAOYSA-N 0 1 553.773 6.727 40 0 KKABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc2Cl)c1C ZINC000408607500 572275199 /nfs/dbraw/zinc/27/51/99/572275199.db2.gz MPPKPEHRYOILEQ-YRNVUSSQSA-N 0 1 524.086 5.229 40 0 KKABMN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC ZINC000408616023 572278545 /nfs/dbraw/zinc/27/85/45/572278545.db2.gz FCSFADSUWXXUNN-UHFFFAOYSA-N 0 1 622.143 6.000 40 0 KKABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)c1 ZINC000408618566 572280164 /nfs/dbraw/zinc/28/01/64/572280164.db2.gz KCEWEUHYFKTWTJ-UHFFFAOYSA-N 0 1 512.075 5.337 40 0 KKABMN CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000408618590 572280193 /nfs/dbraw/zinc/28/01/93/572280193.db2.gz LDEYIFFMAXXYPL-UHFFFAOYSA-N 0 1 514.047 5.492 40 0 KKABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Cl)cc1C ZINC000408620664 572281239 /nfs/dbraw/zinc/28/12/39/572281239.db2.gz QEJIUUQQHVWPFY-UHFFFAOYSA-N 0 1 512.075 5.337 40 0 KKABMN COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(OC)cc1Cl ZINC000408621852 572281868 /nfs/dbraw/zinc/28/18/68/572281868.db2.gz PLAHLQVLQGYADA-UHFFFAOYSA-N 0 1 509.411 5.681 40 0 KKABMN CCCCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000408629878 572285525 /nfs/dbraw/zinc/28/55/25/572285525.db2.gz JPMAFHDGHIROMQ-UHFFFAOYSA-N 0 1 501.004 5.658 40 0 KKABMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C5SCCS5)c(c(O)c4c(O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000254112521 572302097 /nfs/dbraw/zinc/30/20/97/572302097.db2.gz GCEUDIONNAAMRI-KDVZDXLFSA-N 0 1 801.977 6.233 40 0 KKABMN CCCc1ccc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N(C)Cc3ccccc3)C2)o1 ZINC000257202380 572306540 /nfs/dbraw/zinc/30/65/40/572306540.db2.gz ALMUFXNRPJCRIW-HKBQPEDESA-N 0 1 523.117 6.904 40 0 KKABMN CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCC[N@@H+](Cc4ccc(-c5ccc(C(=O)[O-])c(O)c5)o4)[C@H]3C[C@@H]21 ZINC000257206671 572306907 /nfs/dbraw/zinc/30/69/07/572306907.db2.gz BELNWKWNYDDJMT-ISRVLWJBSA-N 0 1 505.567 5.338 40 0 KKABMN Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cccc(Cl)c3)C2)ccc1Cl ZINC000257285532 572314515 /nfs/dbraw/zinc/31/45/15/572314515.db2.gz PHQAPZSQTYZCKR-PMERELPUSA-N 0 1 525.520 7.012 40 0 KKABMN O=C([O-])c1sc2ccccc2c1C[C@H]1CCC[N@@H+]1CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257301823 572316048 /nfs/dbraw/zinc/31/60/48/572316048.db2.gz SABTXTCANHUCLL-GOSISDBHSA-N 0 1 509.628 5.432 40 0 KKABMN O=C([O-])c1sc2ccccc2c1C[C@H]1CCC[N@H+]1CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257301823 572316049 /nfs/dbraw/zinc/31/60/49/572316049.db2.gz SABTXTCANHUCLL-GOSISDBHSA-N 0 1 509.628 5.432 40 0 KKABMN Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cnn(C4CCCCC4)c3)C2)ccc1Cl ZINC000257312411 572317021 /nfs/dbraw/zinc/31/70/21/572317021.db2.gz UNVIEZFIKGCAKB-MGBGTMOVSA-N 0 1 563.186 7.060 40 0 KKABMN Cc1cc(OCC[NH+]2CCN(c3ncc(C(=O)[O-])c(COc4cc(C)c(Cl)c(C)c4)n3)CC2)cc(C)c1Cl ZINC000257316487 572317438 /nfs/dbraw/zinc/31/74/38/572317438.db2.gz VFVMCXQEKNLYEW-UHFFFAOYSA-N 0 1 559.494 5.495 40 0 KKABMN