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)CCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)[O-] ZINC000033637016 519637831 /nfs/dbraw/zinc/63/78/31/519637831.db2.gz STCSWZPJESBYAV-SFTDATJTSA-N -1 0 428.610 6.052 40 0 IKABRM CC(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(C(=O)[O-])o3)ccc2Cl)cc1 ZINC000226355736 519835003 /nfs/dbraw/zinc/83/50/03/519835003.db2.gz JMCWZSCRTBZTNO-UHFFFAOYSA-N -1 0 442.924 5.548 40 0 IKABRM CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1)c1ccccc1 ZINC000022517199 522785854 /nfs/dbraw/zinc/78/58/54/522785854.db2.gz GOOUTXNBNUXJJH-OAQYLSRUSA-N -1 0 442.968 5.330 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020493391 525296700 /nfs/dbraw/zinc/29/67/00/525296700.db2.gz MKYXSOITIRFYBI-KRWDZBQOSA-N -1 0 442.968 5.249 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020493390 525297486 /nfs/dbraw/zinc/29/74/86/525297486.db2.gz MKYXSOITIRFYBI-QGZVFWFLSA-N -1 0 442.968 5.249 40 0 IKABRM O=C([O-])c1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)cc1Cl ZINC000020152185 526353167 /nfs/dbraw/zinc/35/31/67/526353167.db2.gz DOKSEEWSXCBATK-UHFFFAOYSA-N -1 0 445.327 5.485 40 0 IKABRM Cc1nc([N-]c2nc(C)c3c(n2)C[C@H](c2ccc(C(C)C)cc2)CC3=O)nc2ccccc12 ZINC000020634879 527004934 /nfs/dbraw/zinc/00/49/34/527004934.db2.gz FDQOKZACZUFQCT-FQEVSTJZSA-N -1 0 437.547 5.816 40 0 IKABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000408610200 555980406 /nfs/dbraw/zinc/98/04/06/555980406.db2.gz OFRHOCRUILMKKH-UHFFFAOYSA-N -1 0 425.912 5.936 40 0 IKABRM CCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)ccc1C ZINC000408626270 555997279 /nfs/dbraw/zinc/99/72/79/555997279.db2.gz VQQOHBAQMPBAAE-UHFFFAOYSA-N -1 0 440.590 5.087 40 0 IKABRM COc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408631975 556003582 /nfs/dbraw/zinc/00/35/82/556003582.db2.gz BYCSOUVHMWTNHZ-UNOMPAQXSA-N -1 0 437.908 5.505 40 0 IKABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408631848 556003682 /nfs/dbraw/zinc/00/36/82/556003682.db2.gz MFOJRKNBBBCQID-NHDPSOOVSA-N -1 0 440.521 5.109 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2cccc(Br)c2)o1)Sc1nc2ccccc2[nH]1 ZINC000408632369 556005728 /nfs/dbraw/zinc/00/57/28/556005728.db2.gz FARPHUQCWNAEHU-WQRHYEAKSA-N -1 0 441.306 5.803 40 0 IKABRM O=C([O-])C(=Cc1ccc(Br)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632394 556005974 /nfs/dbraw/zinc/00/59/74/556005974.db2.gz FLOOWXFZTJFSGL-ZROIWOOFSA-N -1 0 436.718 5.105 40 0 IKABRM O=C([O-])/C(=C/c1cc(Br)c(Br)o1)Sc1nc2ccccc2o1 ZINC000408633930 556009452 /nfs/dbraw/zinc/00/94/52/556009452.db2.gz NSGRHCNKHDFGSW-WDZFZDKYSA-N -1 0 445.088 5.164 40 0 IKABRM COc1cc(C)c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1C(C)C ZINC000408633931 556009562 /nfs/dbraw/zinc/00/95/62/556009562.db2.gz NSMGCYKJTLCDNY-ODLFYWEKSA-N -1 0 443.956 5.783 40 0 IKABRM Cc1onc(-c2ccccc2Cl)c1C1=N/C(=C/c2cc(Cl)cc(Cl)c2[O-])C(=O)O1 ZINC000005648402 556061729 /nfs/dbraw/zinc/06/17/29/556061729.db2.gz OUPLSFAPONKZAR-VIZOYTHASA-N -1 0 449.677 5.660 40 0 IKABRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(Cl)c1O[C@H](C)CC ZINC000035302305 556071763 /nfs/dbraw/zinc/07/17/63/556071763.db2.gz KPMGEFWRZFAHDF-BPKVKKHESA-N -1 0 446.887 5.011 40 0 IKABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000035384006 556090648 /nfs/dbraw/zinc/09/06/48/556090648.db2.gz CKLLJOKILUPFOA-VBKFSLOCSA-N -1 0 442.899 5.343 40 0 IKABRM CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000035402045 556095282 /nfs/dbraw/zinc/09/52/82/556095282.db2.gz ANNQIRJVRHLMGR-UHFFFAOYSA-N -1 0 442.968 5.572 40 0 IKABRM Cc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3C[C@@H](C)C[C@H](C)C3)c([O-])n2n1 ZINC000036370391 556306779 /nfs/dbraw/zinc/30/67/79/556306779.db2.gz WUEJPIZHKVWRIN-XMZIXOGTSA-N -1 0 425.385 5.179 40 0 IKABRM CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)[O-])cc1 ZINC000013775912 556307229 /nfs/dbraw/zinc/30/72/29/556307229.db2.gz PFGCWQPTOKPRRK-UHFFFAOYSA-N -1 0 441.596 7.368 40 0 in-vitro IKABRM Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1C ZINC000027834792 556433992 /nfs/dbraw/zinc/43/39/92/556433992.db2.gz OZFXPOJXYUSITQ-UHFFFAOYSA-N -1 0 437.293 5.832 40 0 IKABRM CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)[O-])cc4)[nH]3)nc21 ZINC000028228318 556446363 /nfs/dbraw/zinc/44/63/63/556446363.db2.gz LSGNKLDHMQVTEK-UHFFFAOYSA-N -1 0 432.523 7.386 40 0 in-vitro IKABRM COc1ccc(Br)c2c1-c1nc(Nc3ccc(C(=O)[O-])cc3)sc1CC2 ZINC000408878680 556469283 /nfs/dbraw/zinc/46/92/83/556469283.db2.gz BHNKBDSJDJWKRD-UHFFFAOYSA-N -1 0 431.311 5.122 40 0 IKABRM O=c1oc2ccccc2c([O-])c1[C@H](C[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)s1 ZINC000030691434 556502008 /nfs/dbraw/zinc/50/20/08/556502008.db2.gz WRGOVNKNTPWHLZ-HZPDHXFCSA-N -1 0 447.339 6.123 40 0 in-man IKABRM CCSc1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000030857500 556510510 /nfs/dbraw/zinc/51/05/10/556510510.db2.gz JZQLEQMGHYEPLJ-UHFFFAOYSA-N -1 0 426.563 5.160 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(C)C3CCCCC3)ccc2Cl)c(C)c1 ZINC000030867226 556512566 /nfs/dbraw/zinc/51/25/66/556512566.db2.gz OGPNPOKLKSLIFX-UHFFFAOYSA-N -1 0 434.989 5.162 40 0 IKABRM [O-]c1c(Cl)cc(C[NH+](Cc2cc(Cl)c([O-])c(Cl)c2)C2CCCCC2)cc1Cl ZINC000031628985 556524795 /nfs/dbraw/zinc/52/47/95/556524795.db2.gz LKJZEILBCMUOMY-UHFFFAOYSA-N -1 0 449.205 7.046 40 0 in-vitro IKABRM O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116546 556532469 /nfs/dbraw/zinc/53/24/69/556532469.db2.gz SNAZVRMQIXYZFU-ZZXKWVIFSA-N -1 0 431.511 5.223 40 0 IKABRM O=C([O-])c1cccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000032117121 556532756 /nfs/dbraw/zinc/53/27/56/556532756.db2.gz BQXPGZNWMXFWKU-XDHOZWIPSA-N -1 0 438.892 5.065 40 0 IKABRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000032118642 556533022 /nfs/dbraw/zinc/53/30/22/556533022.db2.gz IWDYCPFTZQTGDK-UHFFFAOYSA-N -1 0 440.135 5.141 40 0 IKABRM C[C@H](Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000016756976 556639215 /nfs/dbraw/zinc/63/92/15/556639215.db2.gz INFCSEKEXVPJOT-HNNXBMFYSA-N -1 0 438.940 5.257 40 0 IKABRM O=C1[N-]C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)N1 ZINC000083306370 556663081 /nfs/dbraw/zinc/66/30/81/556663081.db2.gz DWNHFYDJPGKUJP-PXLXIMEGSA-N -1 0 439.902 6.485 40 0 IKABRM O=C([O-])/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 ZINC000226333926 556684256 /nfs/dbraw/zinc/68/42/56/556684256.db2.gz YVQPGAGSCBAJDX-QHHAFSJGSA-N -1 0 449.071 5.275 40 0 IKABRM O=C([O-])/C=C/c1ccc(OCc2cccc3ccccc32)c(I)c1 ZINC000226334938 556684553 /nfs/dbraw/zinc/68/45/53/556684553.db2.gz OXBJTHBDJSELCN-PKNBQFBNSA-N -1 0 430.241 5.121 40 0 IKABRM C[C@H](Sc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000214511955 556700643 /nfs/dbraw/zinc/70/06/43/556700643.db2.gz VJOTZFRQJMLKED-QMHKHESXSA-N -1 0 433.529 5.159 40 0 IKABRM O=C1S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)N1CCc1ccccc1 ZINC000409004878 556713539 /nfs/dbraw/zinc/71/35/39/556713539.db2.gz BYMWJONQEHMZHZ-DHDCSXOGSA-N -1 0 438.730 5.087 40 0 IKABRM CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000013777066 556731000 /nfs/dbraw/zinc/73/10/00/556731000.db2.gz FEXTXOKTCVPOFJ-SGNDLWITSA-N -1 0 444.506 5.174 40 0 IKABRM C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1cccc2ccccc21 ZINC000055168272 556736700 /nfs/dbraw/zinc/73/67/00/556736700.db2.gz WCWVMVITTKGHJZ-MUUNZHRXSA-N -1 0 437.495 5.678 40 0 IKABRM CC(C)CN1c2ccccc2/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000409109756 556799984 /nfs/dbraw/zinc/79/99/84/556799984.db2.gz KSDNYSDBGBSSIM-HAHDFKILSA-N -1 0 427.500 5.507 40 0 IKABRM Cc1cccc(NCc2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409110429 556800543 /nfs/dbraw/zinc/80/05/43/556800543.db2.gz BXSBFZPMLRRZOY-UHFFFAOYSA-N -1 0 426.310 5.647 40 0 IKABRM O=C([O-])c1ccc(COc2ccccc2/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000408961639 556901086 /nfs/dbraw/zinc/90/10/86/556901086.db2.gz UHPXHKNHNRPSNY-HMAPJEAMSA-N -1 0 445.496 5.200 40 0 IKABRM Cc1c(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cnn1-c1cc(C)ccc1C ZINC000072233879 556901619 /nfs/dbraw/zinc/90/16/19/556901619.db2.gz JXQKIGDGFGLLMV-UHFFFAOYSA-N -1 0 436.309 5.473 40 0 IKABRM O=C([O-])c1cc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCCC5)o2)ccc1Cl ZINC000408988592 556910533 /nfs/dbraw/zinc/91/05/33/556910533.db2.gz ILAIIMBPQOWQDG-UHFFFAOYSA-N -1 0 440.908 5.944 40 0 IKABRM CCc1ccccc1NCc1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409118537 556960668 /nfs/dbraw/zinc/96/06/68/556960668.db2.gz RBTNGWBEUVJXCK-UHFFFAOYSA-N -1 0 440.337 5.901 40 0 IKABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000020029971 556968442 /nfs/dbraw/zinc/96/84/42/556968442.db2.gz TTZNEFQNULLJSC-UHFFFAOYSA-N -1 0 447.784 5.577 40 0 IKABRM Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000020108290 556984015 /nfs/dbraw/zinc/98/40/15/556984015.db2.gz YVRMAMMAVIHKHB-UHFFFAOYSA-N -1 0 442.968 5.030 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(C)C3CCCCC3)ccc2Cl)cc1C ZINC000020110640 556985249 /nfs/dbraw/zinc/98/52/49/556985249.db2.gz QARZAKZTKYPVFT-UHFFFAOYSA-N -1 0 434.989 5.162 40 0 IKABRM O=C([O-])c1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(Cl)cc1Cl ZINC000020139910 556989144 /nfs/dbraw/zinc/98/91/44/556989144.db2.gz HKLRKLNZXBXZRF-UHFFFAOYSA-N -1 0 445.085 6.511 40 0 IKABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000020139919 556989275 /nfs/dbraw/zinc/98/92/75/556989275.db2.gz MJHSYLDAVJWJKW-UHFFFAOYSA-N -1 0 440.666 5.866 40 0 IKABRM O=C([O-])c1cc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c(Cl)cc1Cl ZINC000020140244 556989503 /nfs/dbraw/zinc/98/95/03/556989503.db2.gz NKHDKKVIACTQJO-UHFFFAOYSA-N -1 0 444.192 6.223 40 0 IKABRM COc1c(C)cc(Br)cc1C(=O)Nc1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000020143080 556989902 /nfs/dbraw/zinc/98/99/02/556989902.db2.gz UYVWYAMFNRJAJC-UHFFFAOYSA-N -1 0 433.085 5.023 40 0 IKABRM COc1ccc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000020151070 556991515 /nfs/dbraw/zinc/99/15/15/556991515.db2.gz RLEJLSQBJVNJKP-JXMROGBWSA-N -1 0 431.366 5.324 40 0 IKABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1 ZINC000020150972 556991580 /nfs/dbraw/zinc/99/15/80/556991580.db2.gz VJHMHKZNGSPPJR-VQHVLOKHSA-N -1 0 432.259 5.612 40 0 IKABRM Cc1nnc(SC(=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])[nH]1 ZINC000409192254 556992144 /nfs/dbraw/zinc/99/21/44/556992144.db2.gz VZXJUYFQRWGXIP-MFOYZWKCSA-N -1 0 436.320 5.217 40 0 IKABRM CCCCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000409200830 557000080 /nfs/dbraw/zinc/00/00/80/557000080.db2.gz JYQNTFLGMSBFEJ-ZHZULCJRSA-N -1 0 425.506 5.190 40 0 IKABRM Cc1nnc(SC(=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])[nH]1 ZINC000409192290 557010323 /nfs/dbraw/zinc/01/03/23/557010323.db2.gz WFUUCCCPWFDNGY-MFOYZWKCSA-N -1 0 436.320 5.217 40 0 IKABRM Cc1n[nH]c(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])n1 ZINC000409196373 557010809 /nfs/dbraw/zinc/01/08/09/557010809.db2.gz ZTKXZYROGDPFOV-IUXPMGMMSA-N -1 0 436.320 5.217 40 0 IKABRM O=C([O-])c1ccccc1-c1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000409202896 557015681 /nfs/dbraw/zinc/01/56/81/557015681.db2.gz VDBCZUPZFYRZPJ-WOJGMQOQSA-N -1 0 425.849 5.539 40 0 IKABRM COc1cc(COc2ccc(Br)cc2C(=O)[O-])ccc1OCc1ccccc1 ZINC000408540114 557034334 /nfs/dbraw/zinc/03/43/34/557034334.db2.gz NGJJBMZRUOVBCJ-UHFFFAOYSA-N -1 0 443.293 5.314 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2Cl)cc1C ZINC000408545796 557034348 /nfs/dbraw/zinc/03/43/48/557034348.db2.gz OKEPISRXGSRBOU-QGZVFWFLSA-N -1 0 442.968 5.249 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)ccc2Cl)c1C ZINC000408545806 557034507 /nfs/dbraw/zinc/03/45/07/557034507.db2.gz OMQRJXNPDPLNDP-UHFFFAOYSA-N -1 0 432.904 5.149 40 0 IKABRM CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000408548163 557034980 /nfs/dbraw/zinc/03/49/80/557034980.db2.gz QBPCYYVXQVWSKK-UHFFFAOYSA-N -1 0 442.968 5.572 40 0 IKABRM CC(C)CNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1 ZINC000408588144 557046255 /nfs/dbraw/zinc/04/62/55/557046255.db2.gz CQGDIYFJKYHHST-UHFFFAOYSA-N -1 0 439.537 5.057 40 0 IKABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2c(c1)c1ccccc1n2CC ZINC000408589855 557055454 /nfs/dbraw/zinc/05/54/54/557055454.db2.gz FWJOQTUGGLMHFW-UHFFFAOYSA-N -1 0 428.941 5.667 40 0 IKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)cc1C(=O)NC(C)C ZINC000408613149 557067607 /nfs/dbraw/zinc/06/76/07/557067607.db2.gz ZZLFMBSPPVXHBG-UHFFFAOYSA-N -1 0 440.590 5.085 40 0 IKABRM CCCOc1c(Br)cc(CNc2cccc(C(=O)[O-])c2)cc1Br ZINC000408603565 557069164 /nfs/dbraw/zinc/06/91/64/557069164.db2.gz BRAMNHQUOLCCMZ-UHFFFAOYSA-N -1 0 443.135 5.311 40 0 IKABRM CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])n[nH]1 ZINC000408630561 557072677 /nfs/dbraw/zinc/07/26/77/557072677.db2.gz BUFXQFNASFTRLG-WQRHYEAKSA-N -1 0 447.919 5.347 40 0 IKABRM CCCc1nc(SC(=Cc2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631142 557072890 /nfs/dbraw/zinc/07/28/90/557072890.db2.gz FFOMYHCRESNLIF-STZFKDTASA-N -1 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O=C([O-])/C(=C/c1cn(Cc2ccccc2)c2ccccc12)Sc1nc2ccccc2[nH]1 ZINC000408634839 557076959 /nfs/dbraw/zinc/07/69/59/557076959.db2.gz VKGYXUPWVJVKMR-UCQKPKSFSA-N -1 0 425.513 5.784 40 0 IKABRM CC(C)Oc1ccc(Br)cc1/C=C(/Sc1nc2ccccc2o1)C(=O)[O-] ZINC000408635331 557077304 /nfs/dbraw/zinc/07/73/04/557077304.db2.gz ZKFALCKRECOUNX-LICLKQGHSA-N -1 0 434.311 5.595 40 0 IKABRM O=C([O-])/C(=C/c1ccccc1OCc1ccccc1Cl)Sc1nc2ccccc2o1 ZINC000408635257 557077312 /nfs/dbraw/zinc/07/73/12/557077312.db2.gz YQOGPHCAKGLITP-BKUYFWCQSA-N -1 0 437.904 6.278 40 0 IKABRM CCOc1cc(-c2nc3ccccc3s2)c(Br)c(Br)c1[O-] ZINC000409257044 557081571 /nfs/dbraw/zinc/08/15/71/557081571.db2.gz NOSICSZVLZNHKJ-UHFFFAOYSA-N -1 0 429.133 5.593 40 0 IKABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)[O-])n[nH]1 ZINC000408633184 557081771 /nfs/dbraw/zinc/08/17/71/557081771.db2.gz WWNLEFJSAASUBK-PDGQHHTCSA-N -1 0 429.929 5.207 40 0 IKABRM CCc1nc(SC(=Cc2ccccc2OCc2cccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408633255 557081805 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Cc1[n-]n2c(nc(CSc3nc4ccccc4s3)cc2=O)c1-c1ccc(Cl)cc1 ZINC000105330061 557143967 /nfs/dbraw/zinc/14/39/67/557143967.db2.gz HPFDTGJICZKBBE-UHFFFAOYSA-N -1 0 438.965 5.553 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1C ZINC000409411891 557146135 /nfs/dbraw/zinc/14/61/35/557146135.db2.gz NBERWGRKYMNPND-UHFFFAOYSA-N -1 0 447.000 5.378 40 0 IKABRM O=C1S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000106721543 557159146 /nfs/dbraw/zinc/15/91/46/557159146.db2.gz RACIJQGXONNQAT-NSIKDUERSA-N -1 0 449.142 6.242 40 0 IKABRM Cc1cccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)[O-])cc3s2)c1 ZINC000408750908 557159774 /nfs/dbraw/zinc/15/97/74/557159774.db2.gz TZFBXFPBDFIKRF-ZWKOTPCHSA-N -1 0 440.590 5.727 40 0 IKABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009064738 557180886 /nfs/dbraw/zinc/18/08/86/557180886.db2.gz QVWGKYAQVHOCAS-PKNBQFBNSA-N -1 0 440.908 5.133 40 0 IKABRM O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccccc1[S-] ZINC000009064744 557180919 /nfs/dbraw/zinc/18/09/19/557180919.db2.gz FMTAEEKCNAORND-JXMROGBWSA-N -1 0 449.384 6.069 40 0 IKABRM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1 ZINC000218800466 557217097 /nfs/dbraw/zinc/21/70/97/557217097.db2.gz OAOGGEYJJPWRJB-INIZCTEOSA-N -1 0 442.606 5.337 40 0 IKABRM CC[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc(C)c(C)c1 ZINC000218802892 557217420 /nfs/dbraw/zinc/21/74/20/557217420.db2.gz OPYDZGJQTKCSNE-FQEVSTJZSA-N -1 0 428.579 5.047 40 0 IKABRM O=C1S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000408726067 557230282 /nfs/dbraw/zinc/23/02/82/557230282.db2.gz PIMFSCCKKIWZDY-ACAGNQJTSA-N -1 0 445.121 5.702 40 0 IKABRM O=C([O-])c1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)cc1Cl ZINC000408820159 557232549 /nfs/dbraw/zinc/23/25/49/557232549.db2.gz VRAAJRLBALQWEO-UHFFFAOYSA-N -1 0 426.881 5.554 40 0 IKABRM O=C([O-])[C@@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 ZINC000098088371 557233689 /nfs/dbraw/zinc/23/36/89/557233689.db2.gz 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CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)N21 ZINC000222715174 557378476 /nfs/dbraw/zinc/37/84/76/557378476.db2.gz NQTYERVWMZZXBT-WQTXXOFMSA-N -1 0 433.533 5.328 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000014153400 557424118 /nfs/dbraw/zinc/42/41/18/557424118.db2.gz VIJYFWIQDAFJPD-UHFFFAOYSA-N -1 0 449.359 5.033 40 0 IKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(Cl)cc2)ccc1Cl ZINC000014153456 557424248 /nfs/dbraw/zinc/42/42/48/557424248.db2.gz XOPNQAKKTQHTCX-UHFFFAOYSA-N -1 0 449.359 5.033 40 0 IKABRM COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000014155384 557426707 /nfs/dbraw/zinc/42/67/07/557426707.db2.gz HTFUEXZZMAIJBW-UHFFFAOYSA-N -1 0 444.940 5.019 40 0 IKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000014155129 557426774 /nfs/dbraw/zinc/42/67/74/557426774.db2.gz ICBRBQISQSNNHH-UHFFFAOYSA-N -1 0 434.439 5.067 40 0 IKABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 ZINC000223115111 557433675 /nfs/dbraw/zinc/43/36/75/557433675.db2.gz YUQNMVXFMJJFLK-DHIUTWEWSA-N -1 0 447.560 5.345 40 0 IKABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)cc1 ZINC000223115603 557433707 /nfs/dbraw/zinc/43/37/07/557433707.db2.gz DUEKODSBPBRTFJ-DHIUTWEWSA-N -1 0 447.560 5.345 40 0 IKABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)o1 ZINC000223115166 557433746 /nfs/dbraw/zinc/43/37/46/557433746.db2.gz YUQNMVXFMJJFLK-PKTZIBPZSA-N -1 0 447.560 5.345 40 0 IKABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1 ZINC000223116425 557433881 /nfs/dbraw/zinc/43/38/81/557433881.db2.gz GLYNMXNWZKEDIO-UHFFFAOYSA-N -1 0 434.311 5.051 40 0 IKABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)cc1 ZINC000014397423 557435476 /nfs/dbraw/zinc/43/54/76/557435476.db2.gz VEPOQQPSKVZSGK-UHFFFAOYSA-N -1 0 449.576 5.038 40 0 IKABRM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1nnc(SCc2ccccc2)s1 ZINC000223361251 557462486 /nfs/dbraw/zinc/46/24/86/557462486.db2.gz 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CCC(=O)N[C@@]1(C)C[C@H](c2cc(Br)ccc2O)O[C@H](c2ccc(F)cc2)C1 ZINC000257226387 569276363 /nfs/dbraw/zinc/27/63/63/569276363.db2.gz FKLFMYGMGPKGNH-QKNQBKEWSA-N -1 0 436.321 5.172 40 0 IKABRM CC(=O)N[C@]1(C)C[C@H](c2cc(C(=O)[O-])ccc2OCC(C)C)O[C@H](c2ccc(F)cc2)C1 ZINC000257236943 569276766 /nfs/dbraw/zinc/27/67/66/569276766.db2.gz HEMIOJWEEJJMBJ-ARNLJNQMSA-N -1 0 443.515 5.046 40 0 IKABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(CC(C)C)n1 ZINC000257246548 569277062 /nfs/dbraw/zinc/27/70/62/569277062.db2.gz IUQMGNLSQPWQLP-UHFFFAOYSA-N -1 0 440.971 6.333 40 0 IKABRM C[C@@H]1O[C@@H]2c3cc(-c4cccc(C(=O)[O-])c4)ccc3OC(C)(C)[C@H]2C[C@@H]1c1ccccc1 ZINC000257258407 569277304 /nfs/dbraw/zinc/27/73/04/569277304.db2.gz KTSPQTFTTHCZTJ-WDNUXJMTSA-N -1 0 428.528 6.473 40 0 IKABRM Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2C(=O)[O-])[C@@H](C)c2ccccc2)cc1 ZINC000257264956 569277380 /nfs/dbraw/zinc/27/73/80/569277380.db2.gz LWQSANHWTKZKIE-SFHVURJKSA-N -1 0 437.923 5.515 40 0 IKABRM CCn1cc(CCc2nc(N3CCC[C@@H]3c3ccccc3)ncc2C(=O)[O-])c2ccccc21 ZINC000257260694 569277392 /nfs/dbraw/zinc/27/73/92/569277392.db2.gz LDXXWKLSYVDLLG-XMMPIXPASA-N -1 0 440.547 5.276 40 0 IKABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2cccc(C(F)(F)F)c2)c1 ZINC000257269413 569277577 /nfs/dbraw/zinc/27/75/77/569277577.db2.gz MPWAKUXURSRLGO-UHFFFAOYSA-N -1 0 443.421 5.108 40 0 IKABRM C[C@H](c1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1c(F)cccc1C(=O)[O-] ZINC000257266449 569277592 /nfs/dbraw/zinc/27/75/92/569277592.db2.gz MDBFBQQMKIYQID-MRXNPFEDSA-N -1 0 441.886 5.346 40 0 IKABRM COc1cccc(-c2cc(-c3cc(Cl)ccc3OCC(=O)[O-])nn2CC(C)C)c1OC ZINC000257272423 569277659 /nfs/dbraw/zinc/27/76/59/569277659.db2.gz NCIZJFZYBXZIKX-UHFFFAOYSA-N -1 0 444.915 5.007 40 0 IKABRM CCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@@H](O)CC)n1 ZINC000257285173 569278119 /nfs/dbraw/zinc/27/81/19/569278119.db2.gz PFYOEIZRGJDPDJ-SFHVURJKSA-N -1 0 428.916 5.128 40 0 IKABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccccc2OC)n(CC(C)C)n1 ZINC000257296333 569278392 /nfs/dbraw/zinc/27/83/92/569278392.db2.gz RCHWVIXYKNUCHZ-UHFFFAOYSA-N -1 0 436.552 5.688 40 0 IKABRM CCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1 ZINC000257299928 569278502 /nfs/dbraw/zinc/27/85/02/569278502.db2.gz RSFBUZLPYLBVDG-UHFFFAOYSA-N -1 0 446.934 5.945 40 0 IKABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(C[C@H](O)CC)n1 ZINC000257314301 569278996 /nfs/dbraw/zinc/27/89/96/569278996.db2.gz UWHTXCRBJHHFAM-LJQANCHMSA-N -1 0 426.488 5.004 40 0 IKABRM CCCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 ZINC000257320269 569279091 /nfs/dbraw/zinc/27/90/91/569279091.db2.gz VVZJCVMTMSLISM-ARNLJNQMSA-N -1 0 443.515 5.190 40 0 IKABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccccc2OCC)n(CC(C)C)n1 ZINC000257322192 569279336 /nfs/dbraw/zinc/27/93/36/569279336.db2.gz WEZIORINFZJZTD-UHFFFAOYSA-N -1 0 436.552 6.149 40 0 IKABRM [O-]c1c(Br)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Br ZINC000326122362 569285007 /nfs/dbraw/zinc/28/50/07/569285007.db2.gz OLCWZAOPTZOEDS-UHFFFAOYSA-N -1 0 449.142 6.322 40 0 IKABRM [O-]c1c(Cl)cc(Nc2cc(-c3ccccc3)nc(NC3CCCCC3)n2)cc1Cl ZINC000329024974 569285415 /nfs/dbraw/zinc/28/54/15/569285415.db2.gz PDXZTLNXUUFSJP-UHFFFAOYSA-N -1 0 429.351 5.488 40 0 IKABRM [O-]c1c(Cl)cc(Nc2cc(Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1Cl ZINC000329011463 569285419 /nfs/dbraw/zinc/28/54/19/569285419.db2.gz MEUJSDOSNYDYRZ-UHFFFAOYSA-N -1 0 434.632 5.994 40 0 IKABRM C[C@]12CC[C@@H]3c4cc(Br)c([O-])c(Br)c4CC[C@@H]3[C@H]1CC[C@@H]2O ZINC000105151550 291409538 /nfs/dbraw/zinc/40/95/38/291409538.db2.gz UTXNYGUZJLLOSP-KQJBXSHSSA-N -1 0 430.180 5.134 40 0 biogenic,in-vitro IKABRM O=C([O-])c1cccc(NCc2ccc(OCc3ccc(F)cc3)c(Br)c2)c1 ZINC000408607257 193975573 /nfs/dbraw/zinc/97/55/73/193975573.db2.gz JKHJTMWAMIPXEZ-UHFFFAOYSA-N -1 0 430.273 5.478 40 0 IKABRM O=C([O-])c1cccc(NCc2cc(Br)ccc2OCc2cccc(Cl)c2)c1 ZINC000408611794 193978594 /nfs/dbraw/zinc/97/85/94/193978594.db2.gz RMFXKDSMGLUDPG-UHFFFAOYSA-N -1 0 446.728 5.992 40 0 IKABRM O=C([O-])c1cccc(NCc2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)cc2)c1 ZINC000408611699 193978751 /nfs/dbraw/zinc/97/87/51/193978751.db2.gz QUHRVNGHPNGEAK-UHFFFAOYSA-N -1 0 445.302 5.321 40 0 IKABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1nc(-c3ccc(C(C)(C)C)cc3)cs1)[C@H]2C(=O)[O-] ZINC000035191415 519393884 /nfs/dbraw/zinc/39/38/84/519393884.db2.gz NGZQPIDJKGPPTM-OVQGTLEDSA-N -1 0 438.593 5.739 40 0 IKABRM Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000022534963 524381041 /nfs/dbraw/zinc/38/10/41/524381041.db2.gz CNXLBTXIRSFSER-UHFFFAOYSA-N -1 0 442.968 5.030 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N(C)C3CCCCC3)ccc2Cl)c1C ZINC000020451239 524690929 /nfs/dbraw/zinc/69/09/29/524690929.db2.gz KLFHXEUZKDLEOT-UHFFFAOYSA-N -1 0 434.989 5.162 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2Cl)cc1 ZINC000022511733 525296340 /nfs/dbraw/zinc/29/63/40/525296340.db2.gz POXXXNYAEPHARU-HNNXBMFYSA-N -1 0 446.931 5.079 40 0 IKABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000016347697 526235895 /nfs/dbraw/zinc/23/58/95/526235895.db2.gz VTHADGUXHRKPJZ-UHFFFAOYSA-N -1 0 449.315 5.387 40 0 IKABRM O=C([O-])c1cc(Cl)cc2c1N[C@@H](c1cccc(OC(F)(F)F)c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21 ZINC000012428834 526345573 /nfs/dbraw/zinc/34/55/73/526345573.db2.gz MDYBVKDISQFLKR-ZQEBBVQHSA-N -1 0 437.845 6.233 40 0 IKABRM COc1ccc(-c2c(CC(=O)[O-])c3cc(OC)ccc3n2Cc2ccc(Cl)cc2)cc1 ZINC000001693964 555709983 /nfs/dbraw/zinc/70/99/83/555709983.db2.gz FHXBHARPIAVAET-UHFFFAOYSA-N -1 0 435.907 5.654 40 0 IKABRM Cc1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000035085833 555727597 /nfs/dbraw/zinc/72/75/97/555727597.db2.gz LZYAGZSFSLBGKP-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc2Cl)cc1 ZINC000408545907 555808623 /nfs/dbraw/zinc/80/86/23/555808623.db2.gz BHIPRTBRTVRGGC-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM CCc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147322 555907182 /nfs/dbraw/zinc/90/71/82/555907182.db2.gz IDFKSAPYOGZHOE-RUZDIDTESA-N -1 0 437.499 5.396 40 0 IKABRM CCc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000003328185 555921012 /nfs/dbraw/zinc/92/10/12/555921012.db2.gz ATHNVLUVANDCEK-UHFFFAOYSA-N -1 0 436.512 5.184 40 0 IKABRM O=C(Nc1cccc2c3nc(-c4ccccc4)oc3cc(S(=O)(=O)[O-])c12)c1ccccc1 ZINC000003844714 555947989 /nfs/dbraw/zinc/94/79/89/555947989.db2.gz CTCCKPRUUGIFNV-UHFFFAOYSA-N -1 0 444.468 5.147 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC3CCCCCCC3)ccc2Cl)cc1C ZINC000408618012 555981524 /nfs/dbraw/zinc/98/15/24/555981524.db2.gz IQKXAFLDZWQUJE-UHFFFAOYSA-N -1 0 449.016 5.600 40 0 IKABRM CC(C)Oc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000408624614 555994241 /nfs/dbraw/zinc/99/42/41/555994241.db2.gz SYJQULYTOVADTB-UHFFFAOYSA-N -1 0 444.940 5.180 40 0 IKABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000035198903 555994320 /nfs/dbraw/zinc/99/43/20/555994320.db2.gz KJBRXOPSJNCRNM-ATVHPVEESA-N -1 0 428.872 5.034 40 0 IKABRM Cc1nnc(S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408632079 556002615 /nfs/dbraw/zinc/00/26/15/556002615.db2.gz LQDNTCYNVKCHLF-JAIQZWGSSA-N -1 0 439.924 5.561 40 0 IKABRM CC(C)Oc1ccc(Br)cc1/C=C(/Sc1nc2ccccc2[nH]1)C(=O)[O-] ZINC000408632024 556003912 /nfs/dbraw/zinc/00/39/12/556003912.db2.gz CQGGLGMYPIOCCU-LICLKQGHSA-N -1 0 433.327 5.330 40 0 IKABRM O=C([O-])/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)Sc1nc2ccccc2o1 ZINC000408632659 556004626 /nfs/dbraw/zinc/00/46/26/556004626.db2.gz GMZLLRIDTHLGIV-BOPFTXTBSA-N -1 0 435.486 5.666 40 0 IKABRM O=C([O-])C(=Cc1ccc(Br)s1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634447 556014996 /nfs/dbraw/zinc/01/49/96/556014996.db2.gz RJOQJCAIWIKPNT-XFFZJAGNSA-N -1 0 442.747 5.167 40 0 IKABRM O=C([O-])c1cc(-c2ccccc2)c(-c2ccccc2)cc1C(c1ccccc1)c1ccccc1 ZINC000004887068 556017541 /nfs/dbraw/zinc/01/75/41/556017541.db2.gz MJPKHNITVMAQDR-UHFFFAOYSA-N -1 0 440.542 7.899 40 0 IKABRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(Cl)c1O[C@@H](C)CC ZINC000035302314 556071837 /nfs/dbraw/zinc/07/18/37/556071837.db2.gz KPMGEFWRZFAHDF-WFSQQTBHSA-N -1 0 446.887 5.011 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2Cl)c(C)c1 ZINC000035352601 556080928 /nfs/dbraw/zinc/08/09/28/556080928.db2.gz RYJNEIGFTPMVTG-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM CCc1ccc(N2C(=O)C(=Cc3c(OC(C)C)ccc4ccccc43)C(=O)[N-]C2=S)cc1 ZINC000035352030 556081043 /nfs/dbraw/zinc/08/10/43/556081043.db2.gz NLCHCWSNKQEFGN-PXLXIMEGSA-N -1 0 444.556 5.861 40 0 IKABRM CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000035362271 556083900 /nfs/dbraw/zinc/08/39/00/556083900.db2.gz HCYCZLDWFPEKQV-UHFFFAOYSA-N -1 0 428.941 5.264 40 0 IKABRM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000008699162 556200700 /nfs/dbraw/zinc/20/07/00/556200700.db2.gz IHZVAPWDHBFRTD-OAQYLSRUSA-N -1 0 442.298 5.658 40 0 IKABRM O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010009691 556321351 /nfs/dbraw/zinc/32/13/51/556321351.db2.gz PMBJLDILTIXIMY-UHFFFAOYSA-N -1 0 427.334 5.108 40 0 IKABRM CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000010112193 556325931 /nfs/dbraw/zinc/32/59/31/556325931.db2.gz PFXFMURNQJSWPJ-UHFFFAOYSA-N -1 0 444.940 5.100 40 0 IKABRM CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@H]1C ZINC000117492121 556338990 /nfs/dbraw/zinc/33/89/90/556338990.db2.gz FAWSUKOIROHXAP-IQMFZBJNSA-N -1 0 434.923 6.004 40 0 IKABRM C[C@@H](SCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000138423381 556339159 /nfs/dbraw/zinc/33/91/59/556339159.db2.gz QJPUACAHUQDFLA-OSPHWJPCSA-N -1 0 447.556 5.300 40 0 IKABRM C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000408923336 556520414 /nfs/dbraw/zinc/52/04/14/556520414.db2.gz WAQUSOTWIORJFO-OAHLLOKOSA-N -1 0 446.981 5.260 40 0 IKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cc(Cl)ccc1Cl ZINC000032116602 556532464 /nfs/dbraw/zinc/53/24/64/556532464.db2.gz IFLWCZRMFPKYBN-UHFFFAOYSA-N -1 0 439.918 5.476 40 0 in-vivo IKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)c(Cl)c1 ZINC000032116790 556532816 /nfs/dbraw/zinc/53/28/16/556532816.db2.gz WMJOODGROLUZAX-UHFFFAOYSA-N -1 0 439.918 5.476 40 0 IKABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000032119068 556533035 /nfs/dbraw/zinc/53/30/35/556533035.db2.gz JYHPWTWTDIRTJT-UHFFFAOYSA-N -1 0 441.723 5.739 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@@H]3C)ccc2Cl)c1 ZINC000013668979 556549532 /nfs/dbraw/zinc/54/95/32/556549532.db2.gz OUMDEFYCZOCLRB-INIZCTEOSA-N -1 0 440.952 5.041 40 0 IKABRM CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000013673009 556552981 /nfs/dbraw/zinc/55/29/81/556552981.db2.gz FPWUITGCXKWTTJ-UHFFFAOYSA-N -1 0 444.940 5.100 40 0 IKABRM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1cc(Cl)ccc1Oc1ccccc1 ZINC000013676722 556554501 /nfs/dbraw/zinc/55/45/01/556554501.db2.gz LBRINPAYEBWNQK-UHFFFAOYSA-N 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/nfs/dbraw/zinc/06/94/65/557069465.db2.gz GTOQAGNZIIYDJU-UHFFFAOYSA-N -1 0 430.273 5.478 40 0 IKABRM O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408607503 557069708 /nfs/dbraw/zinc/06/97/08/557069708.db2.gz MQWBXWMGVYBTLX-UHFFFAOYSA-N -1 0 442.540 5.007 40 0 IKABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)ccc1NC(=O)c1ccccc1 ZINC000408625598 557071657 /nfs/dbraw/zinc/07/16/57/557071657.db2.gz SYYLZOXLIBOKHQ-UHFFFAOYSA-N -1 0 434.439 5.067 40 0 IKABRM Cc1nnc(S/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])o1 ZINC000408630549 557072650 /nfs/dbraw/zinc/07/26/50/557072650.db2.gz BMCLKVMXDJMWAQ-MFOYZWKCSA-N -1 0 437.304 5.482 40 0 IKABRM Cc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])o1 ZINC000408631320 557072932 /nfs/dbraw/zinc/07/29/32/557072932.db2.gz HLMOVHOXHPUPAZ-MFOYZWKCSA-N -1 0 437.304 5.482 40 0 IKABRM CCCc1nc(SC(=Cc2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])n[nH]1 ZINC000408631353 557072950 /nfs/dbraw/zinc/07/29/50/557072950.db2.gz HXWILJGKIAIALM-UVTDQMKNSA-N -1 0 444.563 5.329 40 0 IKABRM CCc1nnc(S/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])o1 ZINC000408630882 557072988 /nfs/dbraw/zinc/07/29/88/557072988.db2.gz DNFUWQKTCWIQFC-BOPFTXTBSA-N -1 0 446.912 5.091 40 0 IKABRM CCc1nnc(S/C(=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])o1 ZINC000408630924 557072999 /nfs/dbraw/zinc/07/29/99/557072999.db2.gz DSDOYZRWDMLEBO-NDENLUEZSA-N -1 0 437.496 5.300 40 0 IKABRM CCCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])n[nH]1 ZINC000408631674 557073302 /nfs/dbraw/zinc/07/33/02/557073302.db2.gz LEKSUNCTJQQHQX-PDGQHHTCSA-N -1 0 429.929 5.207 40 0 IKABRM CCn1c(S/C(=C\c2c(C)[nH]c3ccccc32)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632361 557073655 /nfs/dbraw/zinc/07/36/55/557073655.db2.gz DXIJMFUMIYEGPG-UNOMPAQXSA-N -1 0 438.940 5.626 40 0 IKABRM Cc1nnc(S/C(=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])o1 ZINC000408632055 557073688 /nfs/dbraw/zinc/07/36/88/557073688.db2.gz IJELRLOSVXJUQL-JAIQZWGSSA-N -1 0 439.924 5.561 40 0 IKABRM 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ZINC000408634782 557076706 /nfs/dbraw/zinc/07/67/06/557076706.db2.gz UMXWKJYBUHRPOC-VBKFSLOCSA-N -1 0 431.901 5.191 40 0 IKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1OC ZINC000408635193 557076814 /nfs/dbraw/zinc/07/68/14/557076814.db2.gz XXGVXFSUNNXEJS-BOPFTXTBSA-N -1 0 432.885 5.015 40 0 IKABRM CCn1c(S/C(=C\c2cc(Cl)ccc2O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635158 557076823 /nfs/dbraw/zinc/07/68/23/557076823.db2.gz XKLHBMJYFNXCBJ-YBEGLDIGSA-N -1 0 436.320 5.195 40 0 IKABRM CCn1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc21 ZINC000408635334 557077253 /nfs/dbraw/zinc/07/72/53/557077253.db2.gz ZLRXIBILACTTFU-WQRHYEAKSA-N -1 0 425.897 5.582 40 0 IKABRM CCn1c(S/C(=C\c2ccc(C(C)C)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635347 557077372 /nfs/dbraw/zinc/07/73/72/557077372.db2.gz ZQTPJFBXRXZZQV-UYRXBGFRSA-N -1 0 427.957 5.960 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Sc1nc2ccccc2o1 ZINC000408633012 557081769 /nfs/dbraw/zinc/08/17/69/557081769.db2.gz 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40 0 IKABRM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 ZINC000019890735 557509731 /nfs/dbraw/zinc/50/97/31/557509731.db2.gz YTQDVJBQFPFPJM-IAGOWNOFSA-N -1 0 426.563 5.418 40 0 IKABRM O=C([O-])COc1ccc(NC(=O)c2ccccc2Cl)cc1-c1nc2ccccc2s1 ZINC000020158008 557516602 /nfs/dbraw/zinc/51/66/02/557516602.db2.gz YUORXEQHBXNHOJ-UHFFFAOYSA-N -1 0 438.892 5.332 40 0 IKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCC3CCCCC3)ccc2Cl)c1 ZINC000223969040 557536042 /nfs/dbraw/zinc/53/60/42/557536042.db2.gz PGLPOMRSARIUSB-UHFFFAOYSA-N -1 0 434.989 5.068 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCC3CCCCC3)ccc2Cl)cc1C ZINC000223971243 557536690 /nfs/dbraw/zinc/53/66/90/557536690.db2.gz ZKLBBCNPTJKIOY-UHFFFAOYSA-N -1 0 434.989 5.068 40 0 IKABRM COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(OC)c(C)c2C)c1 ZINC000224153827 557567395 /nfs/dbraw/zinc/56/73/95/557567395.db2.gz VJIKGCXVDVZERN-UHFFFAOYSA-N -1 0 447.940 5.567 40 0 IKABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)o2)cc1 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ZINC000585265561 568873846 /nfs/dbraw/zinc/87/38/46/568873846.db2.gz SRYILASQCIPJEC-UHFFFAOYSA-N -1 0 432.322 6.682 40 0 IKABRM CC(C)Cc1nc(Cc2cccc(F)c2)c(C(=O)[O-])cc1-c1ccc(Br)cc1 ZINC000585265394 568873854 /nfs/dbraw/zinc/87/38/54/568873854.db2.gz NIXPGXKAWFMANP-UHFFFAOYSA-N -1 0 442.328 6.138 40 0 IKABRM Cc1ccc(OC(C)C)c(-c2ccc(C(=O)[O-])c(CCc3cc(Cl)cc(Cl)c3)n2)c1 ZINC000585265096 568874008 /nfs/dbraw/zinc/87/40/08/568874008.db2.gz GARJKKDCZQLUMC-UHFFFAOYSA-N -1 0 444.358 6.634 40 0 IKABRM CC(C)Oc1cc(Cl)ccc1-c1ccc(C(=O)[O-])c(Cc2ccc(F)cc2Cl)n1 ZINC000585265059 568874042 /nfs/dbraw/zinc/87/40/42/568874042.db2.gz FYNTXISMYWAAMA-UHFFFAOYSA-N -1 0 434.294 6.271 40 0 IKABRM CC(C)Cc1nc(COc2cccc(Cl)c2)c(C(=O)[O-])cc1-c1cccc(Cl)c1 ZINC000585265252 568874197 /nfs/dbraw/zinc/87/41/97/568874197.db2.gz KQAXCKSKTPUTOG-UHFFFAOYSA-N -1 0 430.331 6.531 40 0 IKABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2 ZINC000585267405 568874220 /nfs/dbraw/zinc/87/42/20/568874220.db2.gz 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Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2Cl)cc1 ZINC000107666859 569250844 /nfs/dbraw/zinc/25/08/44/569250844.db2.gz HUIBWZPEPYBVNT-UHFFFAOYSA-N -1 0 435.332 5.355 40 0 IKABRM Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c(C)c1 ZINC000107645719 569250885 /nfs/dbraw/zinc/25/08/85/569250885.db2.gz IJKFPKXHMKTNNM-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM O=C([O-])c1ccccc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000107776082 569251169 /nfs/dbraw/zinc/25/11/69/569251169.db2.gz FEYWTFXMGIAHCS-UHFFFAOYSA-N -1 0 425.318 5.033 40 0 IKABRM Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000107760607 569251225 /nfs/dbraw/zinc/25/12/25/569251225.db2.gz XGRNLIWATWVWIA-UHFFFAOYSA-N -1 0 442.968 5.627 40 0 IKABRM Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cl)c(C(=O)[O-])c3)o2)cc1C ZINC000107939709 569251765 /nfs/dbraw/zinc/25/17/65/569251765.db2.gz KXVHPEMPIBBRTD-UHFFFAOYSA-N -1 0 428.897 5.042 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(C)cc3C)ccc2Cl)c(C)c1 ZINC000108257655 569252893 /nfs/dbraw/zinc/25/28/93/569252893.db2.gz JSSADHOKCQPUHW-UHFFFAOYSA-N -1 0 442.968 5.627 40 0 IKABRM COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c1 ZINC000108922683 569253207 /nfs/dbraw/zinc/25/32/07/569253207.db2.gz VAJWZRPRWGHHPX-UHFFFAOYSA-N -1 0 444.940 5.019 40 0 IKABRM O=C([O-])c1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000213256847 569255934 /nfs/dbraw/zinc/25/59/34/569255934.db2.gz UAENRXJVZBWAOY-XDHOZWIPSA-N -1 0 438.892 5.065 40 0 IKABRM COc1cc(-c2nc3cc(C(=O)[O-])ccc3[nH]2)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000256028037 569275014 /nfs/dbraw/zinc/27/50/14/569275014.db2.gz POGMUSRLNQUMNW-UHFFFAOYSA-N -1 0 430.504 5.813 40 0 IKABRM CCCCn1nc(-c2cc(C(=O)[O-])ccc2OCCC)cc1-c1cccc(OC)c1OC ZINC000257200500 569275474 /nfs/dbraw/zinc/27/54/74/569275474.db2.gz ADOUHLXQSZNMLR-UHFFFAOYSA-N -1 0 438.524 5.521 40 0 IKABRM CCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 ZINC000257206366 569275785 /nfs/dbraw/zinc/27/57/85/569275785.db2.gz BDBFHLVOWGEJAR-ZDXQCDESSA-N -1 0 445.943 5.315 40 0 IKABRM CCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 ZINC000257205661 569275791 /nfs/dbraw/zinc/27/57/91/569275791.db2.gz BABFPQNPFZJNBY-UHFFFAOYSA-N -1 0 430.479 5.892 40 0 IKABRM CCCc1ccc(OCCCc2nc(CC(C)C)c(-c3ccccc3F)cc2C(=O)[O-])cc1 ZINC000257218067 569276198 /nfs/dbraw/zinc/27/61/98/569276198.db2.gz DBTABGXJJCGJCC-UHFFFAOYSA-N -1 0 449.566 6.749 40 0 IKABRM CCC(=O)N[C@]1(C)C[C@H](c2cc(Br)ccc2O)O[C@H](c2ccc(F)cc2)C1 ZINC000257226388 569276385 /nfs/dbraw/zinc/27/63/85/569276385.db2.gz FKLFMYGMGPKGNH-ZVDOUQERSA-N -1 0 436.321 5.172 40 0 IKABRM Cc1ccc(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c(OCC(=O)[O-])c1 ZINC000257228275 569276412 /nfs/dbraw/zinc/27/64/12/569276412.db2.gz FTGHKMIZUHCPPT-UHFFFAOYSA-N -1 0 430.479 5.371 40 0 IKABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@@H](O)CC)n1 ZINC000257235033 569276669 /nfs/dbraw/zinc/27/66/69/569276669.db2.gz GWDUVNSQTCDHSG-IBGZPJMESA-N -1 0 442.943 5.519 40 0 IKABRM CC(C)Cn1nc(-c2cc(C(C)(C)C)ccc2OCC(=O)[O-])cc1-c1ccc(Cl)cc1 ZINC000257252189 569277179 /nfs/dbraw/zinc/27/71/79/569277179.db2.gz JTVSQVAMIHYHCU-UHFFFAOYSA-N -1 0 440.971 6.287 40 0 IKABRM O=C([O-])COc1cc(F)ccc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 ZINC000257258746 569277291 /nfs/dbraw/zinc/27/72/91/569277291.db2.gz KVIPNQCTBCZDRC-UHFFFAOYSA-N -1 0 434.442 5.201 40 0 IKABRM COc1ccccc1Cn1nc(-c2cc(C(=O)[O-])ccc2OC)cc1-c1cccc(F)c1 ZINC000257263827 569277412 /nfs/dbraw/zinc/27/74/12/569277412.db2.gz LRQWVFSNHBJOOF-UHFFFAOYSA-N -1 0 432.451 5.120 40 0 IKABRM COc1ccc(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c(OCC(=O)[O-])c1 ZINC000257276116 569277685 /nfs/dbraw/zinc/27/76/85/569277685.db2.gz NSKMZQMNMBSUOC-UHFFFAOYSA-N -1 0 446.478 5.071 40 0 IKABRM COc1ccccc1-c1cc(-c2cc(C)ccc2OCC(=O)[O-])nn1CCc1ccccc1 ZINC000257277552 569277876 /nfs/dbraw/zinc/27/78/76/569277876.db2.gz NYJDVYOTHIBDBA-UHFFFAOYSA-N -1 0 442.515 5.240 40 0 IKABRM CCCn1cc(CCC(=O)N(CCC(=O)[O-])CCc2cccc(Cl)c2)c2ccccc21 ZINC000257289675 569278063 /nfs/dbraw/zinc/27/80/63/569278063.db2.gz PZSHQMDHVMAENC-UHFFFAOYSA-N -1 0 440.971 5.183 40 0 IKABRM O=C([O-])c1cnc(N2CCCC[C@@H]2CCc2ccccc2)nc1CCc1cccc(F)c1 ZINC000257292886 569278232 /nfs/dbraw/zinc/27/82/32/569278232.db2.gz QNIXVYBEMXKWAT-JOCHJYFZSA-N -1 0 433.527 5.091 40 0 IKABRM CCC(C)(C)c1ccc(OCc2nc(C(C)C)c(-c3ccccc3F)cc2C(=O)[O-])cc1 ZINC000257297750 569278330 /nfs/dbraw/zinc/27/83/30/569278330.db2.gz RIRPCFAXJMSKFM-UHFFFAOYSA-N -1 0 435.539 6.976 40 0 IKABRM Cc1cc(-c2ccc(C(=O)[O-])cc2)c2c(c1)[C@H]1O[C@@H](C)[C@@H](c3ccccc3)C[C@@H]1C(C)(C)O2 ZINC000257304449 569278735 /nfs/dbraw/zinc/27/87/35/569278735.db2.gz SLRKNUYYOBBLEK-CIFHMGLWSA-N -1 0 442.555 6.781 40 0 IKABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(C[C@@H](O)CC)n1 ZINC000257314300 569278941 /nfs/dbraw/zinc/27/89/41/569278941.db2.gz UWHTXCRBJHHFAM-IBGZPJMESA-N -1 0 426.488 5.004 40 0 IKABRM CC(C)c1nc(CCc2cc(Cl)cc(Cl)c2)c(C(=O)[O-])cc1-c1ccccc1F ZINC000257313957 569278995 /nfs/dbraw/zinc/27/89/95/569278995.db2.gz UUVHTDHBZDRIOI-UHFFFAOYSA-N -1 0 432.322 6.801 40 0 IKABRM CC(C)Cn1nc(-c2cc(C(C)C)ccc2OCC(=O)[O-])cc1-c1ccc(Cl)cc1 ZINC000257321128 569279089 /nfs/dbraw/zinc/27/90/89/569279089.db2.gz WAEVWPCNLRKWRD-UHFFFAOYSA-N -1 0 426.944 6.113 40 0 IKABRM COc1ccccc1-c1cc(-c2cc(CC(=O)[O-])ccc2OCC(C)C)nn1CC(C)C ZINC000257316835 569279106 /nfs/dbraw/zinc/27/91/06/569279106.db2.gz VHFKKCZCRDTUJY-UHFFFAOYSA-N -1 0 436.552 5.544 40 0 IKABRM CCc1ccc(OCC(=O)[O-])c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1 ZINC000257322267 569279268 /nfs/dbraw/zinc/27/92/68/569279268.db2.gz WFGMMJAFMFBDFA-UHFFFAOYSA-N -1 0 444.506 5.625 40 0 IKABRM Cc1ccc2[nH]c(C(=O)N(CCCc3ccccc3)CC(=O)[O-])c(-c3ccccc3)c2c1 ZINC000257335609 569279608 /nfs/dbraw/zinc/27/96/08/569279608.db2.gz YLBCDWFCAFHYKT-UHFFFAOYSA-N -1 0 426.516 5.303 40 0 IKABRM Cc1cc(C)c(OCC(=O)[O-])c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1 ZINC000257338221 569279706 /nfs/dbraw/zinc/27/97/06/569279706.db2.gz 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CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])cc(Cl)c2Cl)cc1 ZINC000226354864 519016648 /nfs/dbraw/zinc/01/66/48/519016648.db2.gz HFNMOXJEIAJMBA-UHFFFAOYSA-N -1 0 425.337 5.116 40 0 IKABRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 ZINC000035191417 519394288 /nfs/dbraw/zinc/39/42/88/519394288.db2.gz NGZQPIDJKGPPTM-NLEAXPPASA-N -1 0 438.593 5.739 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2Cl)cc1 ZINC000022511728 525295040 /nfs/dbraw/zinc/29/50/40/525295040.db2.gz POXXXNYAEPHARU-OAHLLOKOSA-N -1 0 446.931 5.079 40 0 IKABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000017099377 526370508 /nfs/dbraw/zinc/37/05/08/526370508.db2.gz SVGPPYZLLLMSCV-UHFFFAOYSA-N -1 0 435.288 5.078 40 0 IKABRM Cc1nc([N-]c2nc(C)c3c(n2)C[C@H](c2cccc(Cl)c2)CC3=O)nc2ccccc12 ZINC000020634872 527004704 /nfs/dbraw/zinc/00/47/04/527004704.db2.gz XQJJELVWPPQJMB-INIZCTEOSA-N -1 0 429.911 5.346 40 0 IKABRM O=c1oc2ccccc2c([O-])c1[C@@H]1c2cc(Cl)ccc2Oc2c3ccccc3oc(=O)c21 ZINC000012360135 527499366 /nfs/dbraw/zinc/49/93/66/527499366.db2.gz HTGIFMPFUMHEKZ-IBGZPJMESA-N -1 0 444.826 5.544 40 0 IKABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000034737917 555507763 /nfs/dbraw/zinc/50/77/63/555507763.db2.gz OUKXKLTXZKXRHU-UHFFFAOYSA-N -1 0 435.332 5.355 40 0 IKABRM O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1[O-] ZINC000000537744 555510327 /nfs/dbraw/zinc/51/03/27/555510327.db2.gz VYKKDKFTDMVOBU-UHFFFAOYSA-N -1 0 439.025 5.188 40 0 in-man IKABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1C ZINC000000839195 555567584 /nfs/dbraw/zinc/56/75/84/555567584.db2.gz LUONQXSNKYDHOL-UHFFFAOYSA-N -1 0 447.516 5.012 40 0 IKABRM CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2[C@@H](Nc2ccc(Cl)cc2)C[C@H]1C ZINC000117492125 555692362 /nfs/dbraw/zinc/69/23/62/555692362.db2.gz FAWSUKOIROHXAP-CMJOXMDJSA-N -1 0 434.923 6.004 40 0 IKABRM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2S[C@@H]2CCc3ccccc32)cc1 ZINC000001574218 555703685 /nfs/dbraw/zinc/70/36/85/555703685.db2.gz VSWMTYZQVXLDKY-OAQYLSRUSA-N -1 0 438.574 5.285 40 0 IKABRM COc1ccc(-c2cc(-c3cc(C)cc(Cl)c3[O-])nc3[nH]c(=S)[nH]c(=S)c32)cc1 ZINC000001644476 555708281 /nfs/dbraw/zinc/70/82/81/555708281.db2.gz AWGUWGKIKFSCIV-UHFFFAOYSA-N -1 0 441.965 6.360 40 0 IKABRM O=C([O-])c1cccc(NCc2cc(Br)ccc2OCc2ccccc2F)c1 ZINC000408604540 555974649 /nfs/dbraw/zinc/97/46/49/555974649.db2.gz DSSUVMNELQYJEZ-UHFFFAOYSA-N -1 0 430.273 5.478 40 0 IKABRM O=c1oc2ccccc2c([O-])c1[C@H](C[C@H](O)c1ccc(Cl)cc1)c1ccc(Cl)s1 ZINC000004214466 555976729 /nfs/dbraw/zinc/97/67/29/555976729.db2.gz WRGOVNKNTPWHLZ-CVEARBPZSA-N -1 0 447.339 6.123 40 0 in-man IKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1Cl ZINC000408611040 555981093 /nfs/dbraw/zinc/98/10/93/555981093.db2.gz PSMQDZIIJSCLDG-UHFFFAOYSA-N -1 0 432.303 5.891 40 0 IKABRM Cc1nnc(S/C(=C\c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])o1 ZINC000408632094 556002958 /nfs/dbraw/zinc/00/29/58/556002958.db2.gz SNNYAKGAZYJAPP-QRVIBDJDSA-N -1 0 441.512 5.752 40 0 IKABRM CCc1nc(SC(=Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631906 556003633 /nfs/dbraw/zinc/00/36/33/556003633.db2.gz NDOHNXPSJXQQTF-ODLFYWEKSA-N -1 0 438.940 5.241 40 0 IKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1)Sc1nc2ccccc2[nH]1 ZINC000408632323 556005702 /nfs/dbraw/zinc/00/57/02/556005702.db2.gz DJFSUCKHVWOGBZ-UUYOSTAYSA-N -1 0 446.484 5.088 40 0 IKABRM CCCc1nc(SC(=Cc2c3cc(OC)ccc3[nH]c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408633082 556007270 /nfs/dbraw/zinc/00/72/70/556007270.db2.gz VUKYBROFYOSVBR-UYRXBGFRSA-N -1 0 434.521 5.132 40 0 IKABRM CCc1nnc(S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)[O-])o1 ZINC000408633314 556007495 /nfs/dbraw/zinc/00/74/95/556007495.db2.gz XRPFSKUFKIUXSN-DHDCSXOGSA-N -1 0 435.299 5.181 40 0 IKABRM O=C([O-])/C(=C/c1cn(Cc2ccccc2)c2ccccc12)Sc1nc2ccccc2o1 ZINC000408633241 556007458 /nfs/dbraw/zinc/00/74/58/556007458.db2.gz JGCAMUABYXBPCK-UCQKPKSFSA-N -1 0 426.497 6.049 40 0 IKABRM CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408633357 556007563 /nfs/dbraw/zinc/00/75/63/556007563.db2.gz XXKPQQOHKRODTG-ODLFYWEKSA-N -1 0 446.912 5.227 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Sc1nc2ccccc2o1 ZINC000408633929 556009464 /nfs/dbraw/zinc/00/94/64/556009464.db2.gz NSEPZGMVPPXYPD-WQRHYEAKSA-N -1 0 431.391 6.324 40 0 IKABRM CCn1c(S/C(=C\c2ccc(C)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634407 556014639 /nfs/dbraw/zinc/01/46/39/556014639.db2.gz QUVJCOKLUIXIPE-PDGQHHTCSA-N -1 0 429.929 5.153 40 0 IKABRM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2S[C@H]2CCc3ccccc32)cc1 ZINC000005664998 556062291 /nfs/dbraw/zinc/06/22/91/556062291.db2.gz VSWMTYZQVXLDKY-NRFANRHFSA-N -1 0 438.574 5.285 40 0 IKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl ZINC000035419119 556100160 /nfs/dbraw/zinc/10/01/60/556100160.db2.gz LBZMTNKQVPXKOA-UHFFFAOYSA-N -1 0 435.332 5.355 40 0 IKABRM O=C1S/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1Cc1ccc(F)cc1Cl ZINC000009233388 556262326 /nfs/dbraw/zinc/26/23/26/556262326.db2.gz SJGGTMODZSDQSN-LHHJGKSTSA-N -1 0 432.687 5.728 40 0 IKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)cc1Cl ZINC000032116355 556531795 /nfs/dbraw/zinc/53/17/95/556531795.db2.gz WCDQAGDMXALKJA-UHFFFAOYSA-N -1 0 439.918 5.476 40 0 IKABRM CC(C)(C)c1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116379 556532151 /nfs/dbraw/zinc/53/21/51/556532151.db2.gz QKUZSNFXRGYMKH-UHFFFAOYSA-N -1 0 427.136 5.467 40 0 IKABRM COc1cccc(C(=O)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000032116389 556532191 /nfs/dbraw/zinc/53/21/91/556532191.db2.gz OWPGJZCFAVFBAJ-UHFFFAOYSA-N -1 0 439.265 5.224 40 0 IKABRM CC(C)c1ccc(/C=C/C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116593 556532436 /nfs/dbraw/zinc/53/24/36/556532436.db2.gz LGJVWRAMZCYTDE-VMPITWQZSA-N -1 0 439.147 5.693 40 0 IKABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1sc2ccccc2c1Cl ZINC000032119088 556533051 /nfs/dbraw/zinc/53/30/51/556533051.db2.gz FIFYYEPHSYOEKP-UHFFFAOYSA-N -1 0 431.753 5.694 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3c4ccccc4C[C@H]3C)ccc2Cl)c1 ZINC000013668978 556549464 /nfs/dbraw/zinc/54/94/64/556549464.db2.gz OUMDEFYCZOCLRB-MRXNPFEDSA-N -1 0 440.952 5.041 40 0 IKABRM O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)cc(NC(=O)c2cccc(Cl)c2)c1 ZINC000016398807 556605098 /nfs/dbraw/zinc/60/50/98/556605098.db2.gz ZMIRESWHYNVTHC-UHFFFAOYSA-N -1 0 429.259 5.196 40 0 IKABRM O=C([O-])[C@H](Cc1ccc(F)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000040710584 556645308 /nfs/dbraw/zinc/64/53/08/556645308.db2.gz SPOFFSUHDCOUGW-QFIPXVFZSA-N -1 0 439.870 5.014 40 0 IKABRM C[C@]12CC[C@@H]3c4cc(Br)c([O-])c(Br)c4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000017417717 556677073 /nfs/dbraw/zinc/67/70/73/556677073.db2.gz UTXNYGUZJLLOSP-ZICKVNAASA-N -1 0 430.180 5.134 40 0 biogenic,in-vitro IKABRM O=C([O-])/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 ZINC000226341172 556684780 /nfs/dbraw/zinc/68/47/80/556684780.db2.gz BOUGMHZFJLMDBT-SNAWJCMRSA-N -1 0 446.522 5.542 40 0 IKABRM O=C([O-])CCc1cc(Cl)c(OCc2cccc(Br)c2)c(Br)c1 ZINC000226342211 556684897 /nfs/dbraw/zinc/68/48/97/556684897.db2.gz QJQJVIABJBJWSY-UHFFFAOYSA-N -1 0 448.538 5.461 40 0 IKABRM Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4C)cs3)cc2)no1 ZINC000000848823 556721573 /nfs/dbraw/zinc/72/15/73/556721573.db2.gz OCULEUZDPZJJBN-UHFFFAOYSA-N -1 0 440.550 5.268 40 0 IKABRM Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000409120412 556814161 /nfs/dbraw/zinc/81/41/61/556814161.db2.gz VOIYDVUVPQNFIQ-UHFFFAOYSA-N -1 0 440.337 5.955 40 0 IKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)o1 ZINC000409128635 556839709 /nfs/dbraw/zinc/83/97/09/556839709.db2.gz SSADPAOSCZXQGG-PXLXIMEGSA-N -1 0 447.512 5.622 40 0 IKABRM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)o2)cc1 ZINC000409129401 556840251 /nfs/dbraw/zinc/84/02/51/556840251.db2.gz GOUHCBSHVDWTNN-RCCKNPSSSA-N -1 0 433.485 5.314 40 0 IKABRM O=C1S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)N1CC1CCCCC1 ZINC000409130242 556840843 /nfs/dbraw/zinc/84/08/43/556840843.db2.gz 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O=C([O-])/C(=C/c1ccc(OCc2ccccc2Cl)cc1)Sc1nc2ccccc2[nH]1 ZINC000408635038 557076836 /nfs/dbraw/zinc/07/68/36/557076836.db2.gz XBENBGGNVCYVDE-BKUYFWCQSA-N -1 0 436.920 6.013 40 0 IKABRM COc1cccc2c(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])c(-c3ccccc3)[nH]c21 ZINC000408633373 557082047 /nfs/dbraw/zinc/08/20/47/557082047.db2.gz KDNQXKICNMFRJF-STZFKDTASA-N -1 0 441.512 5.938 40 0 IKABRM CCOC(=O)COc1ccc2ccccc2c1/C=C(\Sc1nc2ccccc2o1)C(=O)[O-] ZINC000408634054 557082346 /nfs/dbraw/zinc/08/23/46/557082346.db2.gz OGPBIVZOHJYRGD-BKUYFWCQSA-N -1 0 449.484 5.141 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Sc1nc2ccccc2o1 ZINC000408633663 557082365 /nfs/dbraw/zinc/08/23/65/557082365.db2.gz LJOLWAUWUKKQGK-ZDLGFXPLSA-N -1 0 432.284 6.612 40 0 IKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2Cl)c1 ZINC000409383756 557091791 /nfs/dbraw/zinc/09/17/91/557091791.db2.gz FEGLTZQCNFMJSK-UHFFFAOYSA-N -1 0 442.968 5.627 40 0 IKABRM CC(C)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 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557426669 /nfs/dbraw/zinc/42/66/69/557426669.db2.gz GRBQXPGPVGACRB-UHFFFAOYSA-N -1 0 445.968 6.374 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2Cl)cc1 ZINC000014155902 557427767 /nfs/dbraw/zinc/42/77/67/557427767.db2.gz GUAUHFUFZHXDQW-UHFFFAOYSA-N -1 0 449.359 5.033 40 0 IKABRM CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000014155887 557427802 /nfs/dbraw/zinc/42/78/02/557427802.db2.gz IZIATWOSZSHDTE-UHFFFAOYSA-N -1 0 446.981 5.423 40 0 IKABRM Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cccc1C(=O)[O-] ZINC000014269979 557429200 /nfs/dbraw/zinc/42/92/00/557429200.db2.gz SXCVSDASRVTEJM-UHFFFAOYSA-N -1 0 449.315 5.387 40 0 IKABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000014269977 557429214 /nfs/dbraw/zinc/42/92/14/557429214.db2.gz IFNQQWFASHFSTH-UHFFFAOYSA-N -1 0 449.315 5.387 40 0 IKABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 ZINC000223115359 557433739 /nfs/dbraw/zinc/43/37/39/557433739.db2.gz 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COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000223639901 557495488 /nfs/dbraw/zinc/49/54/88/557495488.db2.gz XWVBYUZBNOTPPU-UHFFFAOYSA-N -1 0 431.941 5.867 40 0 IKABRM COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000223652464 557497609 /nfs/dbraw/zinc/49/76/09/557497609.db2.gz YLBJVOKGXNYELP-UHFFFAOYSA-N -1 0 439.920 6.095 40 0 IKABRM CC(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(OCC(=O)[O-])c2)cc1 ZINC000020158249 557516470 /nfs/dbraw/zinc/51/64/70/557516470.db2.gz CSSBZKRZWOWMTL-UHFFFAOYSA-N -1 0 446.528 5.802 40 0 IKABRM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1 ZINC000223836750 557518844 /nfs/dbraw/zinc/51/88/44/557518844.db2.gz NTLDCHYIIUFZQT-UHFFFAOYSA-N -1 0 431.897 5.028 40 0 IKABRM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3cc(C(=O)OC)ccc3Cl)ccc21 ZINC000223843359 557519726 /nfs/dbraw/zinc/51/97/26/557519726.db2.gz DIJOYJCBJFDMRX-UHFFFAOYSA-N -1 0 442.924 5.055 40 0 IKABRM COc1ccc(CNc2nc(C3C4CC5CC(C4)CC3C5)cs2)c(C(=O)[O-])c1OC ZINC000020247758 557522694 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5.821 40 0 IKABRM O=C([O-])[C@@H](Cc1ccccc1Sc1ccccc1)Oc1ccc(-c2ccccc2)cc1 ZINC000225131229 557690740 /nfs/dbraw/zinc/69/07/40/557690740.db2.gz DHZNPKAQJJLIIZ-RUZDIDTESA-N -1 0 426.537 6.580 40 0 IKABRM COc1cc(C)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2OC)c(C)c1 ZINC000225182981 557697189 /nfs/dbraw/zinc/69/71/89/557697189.db2.gz CTWJWGAAJFRWTG-UHFFFAOYSA-N -1 0 447.940 5.567 40 0 IKABRM Cc1cc(Br)cc(C)c1NC(=S)N[C@H](CC(=O)[O-])c1cccc(Cl)c1 ZINC000225224129 557702172 /nfs/dbraw/zinc/70/21/72/557702172.db2.gz GHFMHOOYAZMABQ-OAHLLOKOSA-N -1 0 441.778 5.222 40 0 IKABRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000033546426 557808535 /nfs/dbraw/zinc/80/85/35/557808535.db2.gz NWYOLDGITLDLGR-LPYMAVHISA-N -1 0 431.492 5.313 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C)ccc2Cl)c1 ZINC000033788698 557809977 /nfs/dbraw/zinc/80/99/77/557809977.db2.gz JQIZQWXXDBJLET-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM 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CCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 ZINC000257321310 569279287 /nfs/dbraw/zinc/27/92/87/569279287.db2.gz WBBZUHATAQWHKU-ZDXQCDESSA-N -1 0 445.943 5.315 40 0 IKABRM CC(C)c1ccccc1OCCNc1ncc(C(=O)[O-])c(COc2ccccc2Cl)n1 ZINC000257328566 569279433 /nfs/dbraw/zinc/27/94/33/569279433.db2.gz XGFJRQAXWXCBQC-UHFFFAOYSA-N -1 0 441.915 5.022 40 0 IKABRM O=C([O-])COc1cc(F)c(F)cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 ZINC000257335976 569279668 /nfs/dbraw/zinc/27/96/68/569279668.db2.gz YMQFXWLAXRFQEK-UHFFFAOYSA-N -1 0 438.405 5.146 40 0 IKABRM CC(C)Cc1nc(CCc2cc(Cl)cc(Cl)c2)c(C(=O)[O-])cc1-c1ccccc1F ZINC000257336812 569279671 /nfs/dbraw/zinc/27/96/71/569279671.db2.gz YQDBCISBKOJKAW-UHFFFAOYSA-N -1 0 446.349 6.876 40 0 IKABRM CCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(Cc2ccccc2OC)n1 ZINC000257341196 569279796 /nfs/dbraw/zinc/27/97/96/569279796.db2.gz ZJGSZGYFZWKEBK-UHFFFAOYSA-N -1 0 446.478 5.510 40 0 IKABRM O=C1N(c2ccccc2)C([O-])=C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]12c1ccccc1 ZINC000009013638 569292987 /nfs/dbraw/zinc/29/29/87/569292987.db2.gz FWDPHRPQKVGFJL-HFASVGIHSA-N -1 0 446.506 5.060 40 0 IKABRM C[C@H]1CCc2c3cc([N-]S(=O)(=O)c4ccc5ccccc5c4)c4ccccc4c3oc2C1 ZINC000008765744 569474831 /nfs/dbraw/zinc/47/48/31/569474831.db2.gz OOPFBTHVBBTLSJ-KRWDZBQOSA-N -1 0 441.552 6.665 40 0 IKABRM C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c([O-])c(Cl)c(C)c1C(=O)O2 ZINC000031164252 291393751 /nfs/dbraw/zinc/39/37/51/291393751.db2.gz XEQDVQKKHOQZEP-WAYWQWQTSA-N -1 0 429.683 6.423 40 0 biogenic,in-vitro IKABRM CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccccc1 ZINC000022511054 522534112 /nfs/dbraw/zinc/53/41/12/522534112.db2.gz VPBHPIJZKDUQTC-FQEVSTJZSA-N -1 0 428.941 5.022 40 0 IKABRM CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1)c1ccccc1 ZINC000022517204 522534376 /nfs/dbraw/zinc/53/43/76/522534376.db2.gz GOOUTXNBNUXJJH-NRFANRHFSA-N -1 0 442.968 5.330 40 0 IKABRM 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CC(C)(C)Oc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000002243981 555761542 /nfs/dbraw/zinc/76/15/42/555761542.db2.gz WWZXXXPJDRUVOE-DEOSSOPVSA-N -1 0 445.515 5.528 40 0 IKABRM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002541682 555786400 /nfs/dbraw/zinc/78/64/00/555786400.db2.gz IYEODAZATZJQGN-RUZDIDTESA-N -1 0 440.499 5.045 40 0 IKABRM Cc1ccc(COc2ccc(CNc3cccc(C(=O)[O-])c3)cc2Br)cc1 ZINC000408608280 555978987 /nfs/dbraw/zinc/97/89/87/555978987.db2.gz LBIGAIOQKHBVEQ-UHFFFAOYSA-N -1 0 426.310 5.647 40 0 IKABRM CCc1nnc(S/C(=C\c2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])o1 ZINC000408631403 556002816 /nfs/dbraw/zinc/00/28/16/556002816.db2.gz ILUQZVPGDDEBAZ-STZFKDTASA-N -1 0 432.501 5.582 40 0 IKABRM CCc1nc(SC(=Cc2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631432 556002911 /nfs/dbraw/zinc/00/29/11/556002911.db2.gz IUBRTCAWVKLOJV-STZFKDTASA-N -1 0 431.517 5.317 40 0 IKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1 ZINC000408631670 556003303 /nfs/dbraw/zinc/00/33/03/556003303.db2.gz GDQHULFDOSGJGV-YVLHZVERSA-N -1 0 432.885 5.015 40 0 IKABRM CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])o1 ZINC000408631908 556003504 /nfs/dbraw/zinc/00/35/04/556003504.db2.gz NDTMEXLIGHCSRX-WQRHYEAKSA-N -1 0 446.912 5.091 40 0 IKABRM CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1OCC ZINC000408631978 556003983 /nfs/dbraw/zinc/00/39/83/556003983.db2.gz BYRPINOWXYAEDJ-PDGQHHTCSA-N -1 0 446.912 5.405 40 0 IKABRM Cc1c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c2ccccc2n1Cc1ccccc1 ZINC000408634385 556014597 /nfs/dbraw/zinc/01/45/97/556014597.db2.gz QMRKNHUUWDMUDS-IWIPYMOSSA-N -1 0 439.540 6.092 40 0 IKABRM COc1ccc(COc2ccc(/C=C(\Sc3nc4ccccc4o3)C(=O)[O-])cc2)cc1 ZINC000408634396 556014697 /nfs/dbraw/zinc/01/46/97/556014697.db2.gz QQMQFYYRVLSASY-HMAPJEAMSA-N -1 0 433.485 5.633 40 0 IKABRM O=C([O-])/C(=C/c1cc(Br)c(N2CCCCC2)o1)Sc1nc2ccccc2[nH]1 ZINC000408634776 556014839 /nfs/dbraw/zinc/01/48/39/556014839.db2.gz UKHANHWVHBEMHL-WJDWOHSUSA-N 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O=C([O-])[C@H](Sc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(Cl)cc1 ZINC000408874020 556464995 /nfs/dbraw/zinc/46/49/95/556464995.db2.gz YRASXNPWQRSFCJ-OAHLLOKOSA-N -1 0 445.711 5.527 40 0 IKABRM O=C(CSc1ccc(Cl)cc1)c1cc(Br)cc(Br)c1[O-] ZINC000015229088 556512668 /nfs/dbraw/zinc/51/26/68/556512668.db2.gz CGNCOQZTGCPASY-UHFFFAOYSA-N -1 0 436.552 5.546 40 0 IKABRM CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1)c1ccccc1 ZINC000030754562 556504217 /nfs/dbraw/zinc/50/42/17/556504217.db2.gz BXUSIGSAICLOPU-OAQYLSRUSA-N -1 0 442.968 5.330 40 0 IKABRM Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000030867843 556512851 /nfs/dbraw/zinc/51/28/51/556512851.db2.gz SCVKVBBQXOVAEY-KRWDZBQOSA-N -1 0 442.968 5.249 40 0 IKABRM CC[C@H](C)Oc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116428 556532114 /nfs/dbraw/zinc/53/21/14/556532114.db2.gz QPZIIOPIDGWCQV-JTQLQIEISA-N -1 0 443.135 5.347 40 0 IKABRM O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000032118929 556533079 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557516569 /nfs/dbraw/zinc/51/65/69/557516569.db2.gz WZQMOHXQIBQXSM-UHFFFAOYSA-N -1 0 438.892 5.332 40 0 IKABRM CC(C)c1ccc(C(=O)Nc2ccc(OCC(=O)[O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000020157846 557516571 /nfs/dbraw/zinc/51/65/71/557516571.db2.gz UCNJVYPBSULQKQ-UHFFFAOYSA-N -1 0 446.528 5.802 40 0 IKABRM O=C(Nc1ccc(F)cc1)c1cccc(OC(=S)[N-]c2cccc(Br)c2)c1 ZINC000003079553 557523310 /nfs/dbraw/zinc/52/33/10/557523310.db2.gz NYHMZJXPTDSBCO-UHFFFAOYSA-N -1 0 445.313 5.616 40 0 IKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC(C)(C)CC(C)(C)C)ccc1Cl ZINC000223956225 557534121 /nfs/dbraw/zinc/53/41/21/557534121.db2.gz SLVOIRIDHQRMKE-UHFFFAOYSA-N -1 0 437.005 5.394 40 0 IKABRM CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000223956496 557534319 /nfs/dbraw/zinc/53/43/19/557534319.db2.gz ZACCSXAMYYHPRG-KRWDZBQOSA-N -1 0 437.005 5.395 40 0 IKABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 ZINC000224181671 557571862 /nfs/dbraw/zinc/57/18/62/557571862.db2.gz 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O=C([O-])[C@@H](Cc1ccc(Cl)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000040710594 569513825 /nfs/dbraw/zinc/51/38/25/569513825.db2.gz LTGUFIDCGQXZES-JOCHJYFZSA-N -1 0 439.870 5.014 40 0 IKABRM O=C([O-])[C@H]1CC2(CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)Oc2ccccc21 ZINC000096268121 193949804 /nfs/dbraw/zinc/94/98/04/193949804.db2.gz VSNOHBNWCJAVHO-FQEVSTJZSA-N -1 0 433.529 5.041 40 0 IKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCCc3ccccc32)ccc1Cl ZINC000013649017 132352381 /nfs/dbraw/zinc/35/23/81/132352381.db2.gz OHXQOTXMEHCNQG-UHFFFAOYSA-N -1 0 440.952 5.042 40 0 IKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CO[P@](C)(=O)O[P@](C)(=O)[O-] ZINC000071404874 519401971 /nfs/dbraw/zinc/40/19/71/519401971.db2.gz NNNJMOLVDKLYQL-VJXCOOQQSA-N -1 0 446.505 7.803 40 0 IKABRM CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000016638274 520106066 /nfs/dbraw/zinc/10/60/66/520106066.db2.gz RLYCSNAXLCNVHA-UHFFFAOYSA-N -1 0 434.945 5.124 40 0 IKABRM CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccc(C)cc1 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556502053 /nfs/dbraw/zinc/50/20/53/556502053.db2.gz WRGOVNKNTPWHLZ-HOTGVXAUSA-N -1 0 447.339 6.123 40 0 in-man IKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2ccccc2)cc1 ZINC000032116399 556532059 /nfs/dbraw/zinc/53/20/59/556532059.db2.gz GRNSTJQRADDGAH-UHFFFAOYSA-N -1 0 447.126 5.837 40 0 IKABRM CCCCOc1cccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116482 556532121 /nfs/dbraw/zinc/53/21/21/556532121.db2.gz CTJNZAMUVGDHAC-UHFFFAOYSA-N -1 0 443.135 5.348 40 0 IKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc(Cl)c1 ZINC000032116588 556532440 /nfs/dbraw/zinc/53/24/40/556532440.db2.gz SXZKLBKTRUGNGK-UHFFFAOYSA-N -1 0 443.684 5.869 40 0 IKABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000032118787 556533073 /nfs/dbraw/zinc/53/30/73/556533073.db2.gz KXLXZFMOHALSNK-UHFFFAOYSA-N -1 0 441.723 5.739 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCCc4ccccc43)ccc2Cl)cc1 ZINC000013670995 556551735 /nfs/dbraw/zinc/55/17/35/556551735.db2.gz DVWOAULBFBEXNR-UHFFFAOYSA-N -1 0 440.952 5.042 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)ccc2Cl)c1 ZINC000038757030 556618693 /nfs/dbraw/zinc/61/86/93/556618693.db2.gz BXPODNKNOKRURS-HNNXBMFYSA-N -1 0 446.931 5.079 40 0 IKABRM CCCC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000016636975 556618832 /nfs/dbraw/zinc/61/88/32/556618832.db2.gz IGKOJFHBMRSTMA-HSZRJFAPSA-N -1 0 433.573 5.081 40 0 IKABRM Cc1cc(F)ccc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccccc1Cl ZINC000016778335 556640710 /nfs/dbraw/zinc/64/07/10/556640710.db2.gz RBUNCJRCCATNFA-UHFFFAOYSA-N -1 0 442.903 5.275 40 0 IKABRM Cc1ccc(S(=O)(=O)[C@H](Cc2cc(Cl)cc(Cl)c2[O-])C(=O)c2ccccc2)cc1 ZINC000016940400 556649256 /nfs/dbraw/zinc/64/92/56/556649256.db2.gz BGCMQBUGXHYPCK-HXUWFJFHSA-N -1 0 449.355 5.275 40 0 IKABRM O=C(/C=C/c1ccccc1)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000017099372 556664673 /nfs/dbraw/zinc/66/46/73/556664673.db2.gz HKNBBQYLGZPQFP-IZZDOVSWSA-N -1 0 435.277 5.615 40 0 IKABRM 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O=C([O-])/C(=C/c1cccn1-c1ccc(Br)cc1)Sc1nc2ccccc2o1 ZINC000408631607 557073264 /nfs/dbraw/zinc/07/32/64/557073264.db2.gz ABOQYCAIABJSKG-PDGQHHTCSA-N -1 0 441.306 5.599 40 0 IKABRM CCCc1nc(SC(=Cc2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408631444 557073265 /nfs/dbraw/zinc/07/32/65/557073265.db2.gz JEKNYMLOKRECHD-UYRXBGFRSA-N -1 0 432.549 5.740 40 0 IKABRM CCCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])n[nH]1 ZINC000408631937 557073283 /nfs/dbraw/zinc/07/32/83/557073283.db2.gz NKLZMTICERCWPD-JCMHNJIXSA-N -1 0 445.544 5.707 40 0 IKABRM CCc1nc(SC(=Cc2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])n[nH]1 ZINC000408631490 557073315 /nfs/dbraw/zinc/07/33/15/557073315.db2.gz JONGSKJCQXEVPX-STZFKDTASA-N -1 0 431.517 5.317 40 0 IKABRM CCc1nnc(S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])o1 ZINC000408632439 557073603 /nfs/dbraw/zinc/07/36/03/557073603.db2.gz QALJSENPBPLJKE-ODLFYWEKSA-N -1 0 439.924 5.506 40 0 IKABRM CCOc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cccc1OC ZINC000408632313 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569246075 /nfs/dbraw/zinc/24/60/75/569246075.db2.gz YZAWCDMYRMASQQ-UHFFFAOYSA-N -1 0 442.968 5.627 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3Cl)ccc2Cl)cc1C ZINC000033779048 569246715 /nfs/dbraw/zinc/24/67/15/569246715.db2.gz PLOUVLGXTNMXKU-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000034719568 569247530 /nfs/dbraw/zinc/24/75/30/569247530.db2.gz RADZJAXNXHPDON-LIKPIUCQSA-N -1 0 438.310 5.540 40 0 IKABRM COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000034799581 569247628 /nfs/dbraw/zinc/24/76/28/569247628.db2.gz IKFBZMVMROURIZ-UHFFFAOYSA-N -1 0 444.940 5.019 40 0 IKABRM CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(C)=O)cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000035128370 569248223 /nfs/dbraw/zinc/24/82/23/569248223.db2.gz UNTSAQWRTYATAU-KGENOOAVSA-N -1 0 444.512 5.383 40 0 IKABRM COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000035176742 569248360 /nfs/dbraw/zinc/24/83/60/569248360.db2.gz 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Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000144210199 569255075 /nfs/dbraw/zinc/25/50/75/569255075.db2.gz IPQWHUCUONZAFQ-BKUYFWCQSA-N -1 0 432.501 5.342 40 0 IKABRM Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000144226528 569255086 /nfs/dbraw/zinc/25/50/86/569255086.db2.gz RAGMKXDBLHLXEG-BKUYFWCQSA-N -1 0 432.501 5.342 40 0 IKABRM CC(C)COc1ccc(C(=O)[O-])cc1-c1cc(-c2ccccc2)n(Cc2ccccc2)n1 ZINC000257203242 569275592 /nfs/dbraw/zinc/27/55/92/569275592.db2.gz APEOMELTTGGWMY-UHFFFAOYSA-N -1 0 426.516 5.998 40 0 IKABRM CCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 ZINC000257206365 569275725 /nfs/dbraw/zinc/27/57/25/569275725.db2.gz BDBFHLVOWGEJAR-WMTXJRDZSA-N -1 0 445.943 5.315 40 0 IKABRM CCCc1nc(COc2cccc(Br)c2)c(C(=O)[O-])cc1-c1ccccc1F ZINC000257221842 569276129 /nfs/dbraw/zinc/27/61/29/569276129.db2.gz DQTYDQACPBGSTE-UHFFFAOYSA-N -1 0 444.300 5.880 40 0 IKABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@@H](O)CC)n1 ZINC000257229390 569276505 /nfs/dbraw/zinc/27/65/05/569276505.db2.gz FXXOCJNVHHAVAP-IBGZPJMESA-N -1 0 442.943 5.057 40 0 IKABRM CC(C)[C@@H]1O[C@@H]2c3cc(CCC(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@@H]1c1ccc(Cl)cc1 ZINC000257238526 569276726 /nfs/dbraw/zinc/27/67/26/569276726.db2.gz HLLKSSRBTWUNBU-PLUJKLCDSA-N -1 0 442.983 6.414 40 0 IKABRM Cc1ccc(Oc2ccccc2C(=O)N(CC(=O)[O-])Cc2ccc(F)cc2Cl)cc1 ZINC000257238798 569276763 /nfs/dbraw/zinc/27/67/63/569276763.db2.gz HMOZWTDYJJLIAM-UHFFFAOYSA-N -1 0 427.859 5.307 40 0 IKABRM COc1ccc(C(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1 ZINC000257243908 569276848 /nfs/dbraw/zinc/27/68/48/569276848.db2.gz IJBBLVYUCGEEIW-UHFFFAOYSA-N -1 0 432.907 5.820 40 0 IKABRM CCCCn1nc(-c2cc(C(=O)[O-])ccc2OCC(C)C)cc1-c1ccccc1OCC ZINC000257243330 569276936 /nfs/dbraw/zinc/27/69/36/569276936.db2.gz IGKONEQZKPTCGF-UHFFFAOYSA-N -1 0 436.552 6.149 40 0 IKABRM Cc1ccc(Oc2ccccc2C(=O)N(CC(=O)[O-])Cc2ccc3c(c2)CC(C)(C)O3)cc1 ZINC000257247091 569277034 /nfs/dbraw/zinc/27/70/34/569277034.db2.gz IXJRLTHQAXIDDX-UHFFFAOYSA-N -1 0 445.515 5.228 40 0 IKABRM CCn1cc(CCc2nc(N3CCC[C@H]3c3ccccc3)ncc2C(=O)[O-])c2ccccc21 ZINC000257260693 569277409 /nfs/dbraw/zinc/27/74/09/569277409.db2.gz LDXXWKLSYVDLLG-DEOSSOPVSA-N -1 0 440.547 5.276 40 0 IKABRM CC(C)Cc1nc(COc2cccc(Cl)c2Cl)c(C(=O)[O-])cc1-c1ccccc1F ZINC000257266922 569277553 /nfs/dbraw/zinc/27/75/53/569277553.db2.gz MFEBYVKFTUMQSS-UHFFFAOYSA-N -1 0 448.321 6.670 40 0 IKABRM O=C([O-])c1cnc(N2CCCC[C@@H]2Cc2ccccc2)nc1COc1ccccc1Cl ZINC000257293666 569278261 /nfs/dbraw/zinc/27/82/61/569278261.db2.gz QQPWHXPMFXMYPS-GOSISDBHSA-N -1 0 437.927 5.009 40 0 IKABRM Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)[O-])c(CCCc2ccccc2)n1 ZINC000257295761 569278336 /nfs/dbraw/zinc/27/83/36/569278336.db2.gz QZSKMKCKFKZUNM-UHFFFAOYSA-N -1 0 433.552 5.273 40 0 IKABRM Cc1ccc(Oc2ccccc2C(=O)N(CC(=O)[O-])Cc2ccc(OC(C)C)cc2)cc1 ZINC000257294989 569278363 /nfs/dbraw/zinc/27/83/63/569278363.db2.gz QWNKTJLAFCQJAG-UHFFFAOYSA-N -1 0 433.504 5.302 40 0 IKABRM O=C([O-])c1sc([C@@H]2CCCN2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1 ZINC000257296240 569278385 /nfs/dbraw/zinc/27/83/85/569278385.db2.gz RBWDUYYAOWVCHP-NRFANRHFSA-N -1 0 440.996 6.007 40 0 IKABRM O=C([O-])COc1cc(F)c(F)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 ZINC000257299167 569278574 /nfs/dbraw/zinc/27/85/74/569278574.db2.gz ROZJSBUNGPKNPL-UHFFFAOYSA-N -1 0 438.405 5.146 40 0 IKABRM Cc1ccc2[nH]c(C(=O)N(CC(=O)[O-])Cc3cc(F)cc(F)c3)c(-c3ccccc3)c2c1 ZINC000257305155 569278741 /nfs/dbraw/zinc/27/87/41/569278741.db2.gz SORAEYZOHBFUQQ-UHFFFAOYSA-N -1 0 434.442 5.149 40 0 IKABRM CC(C)C[C@@H]1O[C@@H]2c3cc(C(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1 ZINC000257309283 569278876 /nfs/dbraw/zinc/27/88/76/569278876.db2.gz UAIDRXCSOJBEGE-VGSGFSFPSA-N -1 0 428.956 6.485 40 0 IKABRM CC(C)C[C@@H]1O[C@@H]2c3cc(C(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@H]1c1cccc(Cl)c1 ZINC000257309282 569278886 /nfs/dbraw/zinc/27/88/86/569278886.db2.gz UAIDRXCSOJBEGE-UZVYXBEXSA-N -1 0 428.956 6.485 40 0 IKABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(CCCC)n1 ZINC000257319369 569279131 /nfs/dbraw/zinc/27/91/31/569279131.db2.gz VSBVVSAXSJTMEQ-UHFFFAOYSA-N -1 0 440.971 6.477 40 0 IKABRM Cc1ccc(-c2cc(-c3ccc(Cl)cc3)n(CCc3ccccc3)n2)c(OCC(=O)[O-])c1 ZINC000257342098 569279853 /nfs/dbraw/zinc/27/98/53/569279853.db2.gz ZNCHMNHGTSDDEW-UHFFFAOYSA-N -1 0 446.934 5.885 40 0 IKABRM C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)S1 ZINC000260753001 569281552 /nfs/dbraw/zinc/28/15/52/569281552.db2.gz ANNNYZVPTVEBJP-TVNIXMEMSA-N -1 0 439.924 5.283 40 0 IKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CSC[C@H](NC(C)=O)C(=O)[O-] ZINC000299888587 569283818 /nfs/dbraw/zinc/28/38/18/569283818.db2.gz PKFBJSDMCRJYDC-VLCGDJPGSA-N -1 0 435.674 6.455 40 0 IKABRM Cc1[nH]c2ccccc2c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002382522 569293600 /nfs/dbraw/zinc/29/36/00/569293600.db2.gz MMPTVKMTZAMBFI-VWLOTQADSA-N -1 0 440.499 5.011 40 0 IKABRM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccc(Br)s3)ccc21 ZINC000393001010 569545107 /nfs/dbraw/zinc/54/51/07/569545107.db2.gz KTRPWAYLUHCKTQ-UHFFFAOYSA-N -1 0 435.368 5.439 40 0 IKABRM [O-]c1c(Cl)cc(Nc2cc(Cl)nc(-c3cccc(C(F)(F)F)c3)n2)cc1Cl ZINC000329034374 569584323 /nfs/dbraw/zinc/58/43/23/569584323.db2.gz QYSNHWDCJLDPLH-UHFFFAOYSA-N -1 0 434.632 6.572 40 0 IKABRM C/C=C(\C)c1cc(OC(=O)c2c(O)c(C)c(O)cc2/C(C)=C\C)c(C)c(O)c1C(=O)[O-] ZINC000039559955 291393746 /nfs/dbraw/zinc/39/37/46/291393746.db2.gz LFTHRDXERPBJOF-NTLHZVPKSA-N -1 0 426.465 5.184 40 0 biogenic,in-vitro IKABRM C/C=C(/C)c1c(Cl)c(OC)c(C)c2c1Oc1c(Cl)c([O-])c(Cl)c(C)c1C(=O)O2 ZINC000090373164 291393788 /nfs/dbraw/zinc/39/37/88/291393788.db2.gz FSINAZMQWFDQSD-SREVYHEPSA-N -1 0 443.710 6.726 40 0 biogenic,in-vitro IKABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 ZINC000017102700 519393190 /nfs/dbraw/zinc/39/31/90/519393190.db2.gz NGZQPIDJKGPPTM-XWDORNJCSA-N -1 0 438.593 5.739 40 0 IKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CO[P@@](C)(=O)O[P@](C)(=O)[O-] ZINC000071404876 519402719 /nfs/dbraw/zinc/40/27/19/519402719.db2.gz NNNJMOLVDKLYQL-PYGSTSJCSA-N -1 0 446.505 7.803 40 0 IKABRM Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000020486469 525716209 /nfs/dbraw/zinc/71/62/09/525716209.db2.gz NCIJKTZTONWRNL-QGZVFWFLSA-N -1 0 442.968 5.249 40 0 IKABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000016493055 526345811 /nfs/dbraw/zinc/34/58/11/526345811.db2.gz BFOZQTYSXDYLSR-UHFFFAOYSA-N -1 0 445.327 5.485 40 0 IKABRM Cc1nc([N-]c2nc(C)c3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)nc2ccccc12 ZINC000020634842 527004586 /nfs/dbraw/zinc/00/45/86/527004586.db2.gz FVNHAYIDFBEGMK-MRXNPFEDSA-N -1 0 429.911 5.346 40 0 IKABRM O=C([O-])[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000034719569 555506517 /nfs/dbraw/zinc/50/65/17/555506517.db2.gz RADZJAXNXHPDON-UJKMTWAASA-N -1 0 438.310 5.540 40 0 IKABRM O=C([O-])c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 ZINC000001492396 555701991 /nfs/dbraw/zinc/70/19/91/555701991.db2.gz VUPOTURDKDMIGQ-UHFFFAOYSA-N -1 0 428.340 6.846 40 0 aggregator,in-vitro IKABRM CC(C)Cc1cc(C(F)(F)F)nc(NN=c2nc(CC(C)C)cc(C(F)(F)F)[n-]2)n1 ZINC000001570696 555703654 /nfs/dbraw/zinc/70/36/54/555703654.db2.gz FWYKSQYUZUMWLC-UHFFFAOYSA-N -1 0 436.404 5.140 40 0 IKABRM Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000035105049 555765607 /nfs/dbraw/zinc/76/56/07/555765607.db2.gz GWBJUBXLLCNYQF-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Sc2ccc(Cl)cc2)cc1 ZINC000002655178 555792329 /nfs/dbraw/zinc/79/23/29/555792329.db2.gz QEQBOAAGIVABRY-UHFFFAOYSA-N -1 0 441.965 5.544 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC(C(C)C)C(C)C)ccc2Cl)c(C)c1 ZINC000408545253 555794662 /nfs/dbraw/zinc/79/46/62/555794662.db2.gz JRQVLAOQCVSKCT-UHFFFAOYSA-N -1 0 437.005 5.168 40 0 IKABRM O=C([O-])COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000003786283 555946680 /nfs/dbraw/zinc/94/66/80/555946680.db2.gz DSRSEEYZGWTODH-UHFFFAOYSA-N -1 0 438.439 5.794 40 0 in-vitro IKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)ccc1OCc1ccc(Br)cc1 ZINC000408607298 555967372 /nfs/dbraw/zinc/96/73/72/555967372.db2.gz JSJCNTPYSOLVCF-UHFFFAOYSA-N -1 0 442.309 5.347 40 0 IKABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 ZINC000408623079 555992065 /nfs/dbraw/zinc/99/20/65/555992065.db2.gz OUVNFKMXLIQFTE-UHFFFAOYSA-N -1 0 444.940 5.019 40 0 IKABRM CCCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3)c2)C(=O)[O-])n[nH]1 ZINC000408630746 556001751 /nfs/dbraw/zinc/00/17/51/556001751.db2.gz CKACAFOSEIGATB-PDGQHHTCSA-N -1 0 429.929 5.207 40 0 IKABRM CCc1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408630947 556002092 /nfs/dbraw/zinc/00/20/92/556002092.db2.gz DXJAWUFLWXBCTD-ODLFYWEKSA-N -1 0 438.940 5.241 40 0 IKABRM CCCc1nc(SC(=Cc2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])n[nH]1 ZINC000408631139 556002572 /nfs/dbraw/zinc/00/25/72/556002572.db2.gz FDTPRHGOUVEIGL-JCMHNJIXSA-N -1 0 445.544 5.707 40 0 IKABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OC ZINC000408632030 556003884 /nfs/dbraw/zinc/00/38/84/556003884.db2.gz CRCHBRBSAZZZBE-BOPFTXTBSA-N -1 0 432.885 5.015 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Sc1nc2ccccc2[nH]1 ZINC000408632339 556005696 /nfs/dbraw/zinc/00/56/96/556005696.db2.gz DOIUNVAPIHDXDG-ZDLGFXPLSA-N -1 0 431.300 6.348 40 0 IKABRM CCOc1ccc(Cl)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408633695 556009134 /nfs/dbraw/zinc/00/91/34/556009134.db2.gz LNUIWYGMCUHXMJ-YBEGLDIGSA-N -1 0 436.320 5.395 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2ccc(Br)cc2)o1)Sc1nc2ccccc2[nH]1 ZINC000408635019 556012151 /nfs/dbraw/zinc/01/21/51/556012151.db2.gz WPYQDLXRPBFKBS-WQRHYEAKSA-N -1 0 441.306 5.803 40 0 IKABRM O=C([O-])/C(=C/c1cccn1-c1ccc(Br)cc1)Sc1nc2ccccc2[nH]1 ZINC000408635048 556012154 /nfs/dbraw/zinc/01/21/54/556012154.db2.gz XGIFAGPGJQIADQ-PDGQHHTCSA-N -1 0 440.322 5.334 40 0 IKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c[nH]c3ccccc23)C(=O)[O-])o1 ZINC000408634292 556014661 /nfs/dbraw/zinc/01/46/61/556014661.db2.gz TXXZEONGOJKFCB-IUXPMGMMSA-N -1 0 427.869 5.098 40 0 IKABRM O=C([O-])/C(=C/c1ccc(OCc2cccc(Cl)c2)cc1)Sc1nc2ccccc2o1 ZINC000408634615 556014886 /nfs/dbraw/zinc/01/48/86/556014886.db2.gz SLJAWKHSFUVJQI-BKUYFWCQSA-N -1 0 437.904 6.278 40 0 IKABRM C[C@@]12CC[C@H]3c4cc(Br)c([O-])c(Br)c4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000004946194 556023129 /nfs/dbraw/zinc/02/31/29/556023129.db2.gz UTXNYGUZJLLOSP-DUZURKDPSA-N -1 0 430.180 5.134 40 0 IKABRM CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H](CC(=O)[O-])[C@H]([C@]3(C)CC[C@H](O)CC3=O)CC[C@]2(C)C1 ZINC000005047628 556029625 /nfs/dbraw/zinc/02/96/25/556029625.db2.gz XUEQTRQROYLIEL-ZHVZAVJUSA-N -1 0 448.688 6.493 40 0 IKABRM COc1ccc(C(c2ccccc2C(=O)[O-])c2ccc(OC)c3ccccc32)c2ccccc12 ZINC000005808120 556066417 /nfs/dbraw/zinc/06/64/17/556066417.db2.gz RPHANSZCZYCVHU-UHFFFAOYSA-N -1 0 448.518 6.889 40 0 IKABRM CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000035394849 556094796 /nfs/dbraw/zinc/09/47/96/556094796.db2.gz BGUWOSALXBMOQA-UHFFFAOYSA-N -1 0 442.968 5.572 40 0 IKABRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 ZINC000036380460 556307156 /nfs/dbraw/zinc/30/71/56/556307156.db2.gz OPLRXLDCKVFOJF-UNOMPAQXSA-N -1 0 438.892 5.065 40 0 IKABRM CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])c12 ZINC000014718751 556435536 /nfs/dbraw/zinc/43/55/36/556435536.db2.gz HTVCZGDEKPMUHH-KJCUYJGMSA-N -1 0 440.580 6.621 40 0 biogenic,in-vitro IKABRM O=C(Nc1ccc(OC2CCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000032017357 556528128 /nfs/dbraw/zinc/52/81/28/556528128.db2.gz KDYITKSJVDSFKM-UHFFFAOYSA-N -1 0 436.533 5.061 40 0 IKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc(F)c1 ZINC000032116520 556532166 /nfs/dbraw/zinc/53/21/66/556532166.db2.gz NAQVCFHRXXFHSM-UHFFFAOYSA-N -1 0 427.229 5.354 40 0 IKABRM CCOc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1Cl ZINC000032116475 556532171 /nfs/dbraw/zinc/53/21/71/556532171.db2.gz VGXNQXDXOBEVNL-UHFFFAOYSA-N -1 0 449.526 5.222 40 0 IKABRM CC[C@@H](C)Oc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116427 556532214 /nfs/dbraw/zinc/53/22/14/556532214.db2.gz QPZIIOPIDGWCQV-SNVBAGLBSA-N -1 0 443.135 5.347 40 0 IKABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cccc(Cl)c1Cl ZINC000032116751 556532713 /nfs/dbraw/zinc/53/27/13/556532713.db2.gz IVHMRBKPULFXJD-UHFFFAOYSA-N -1 0 439.918 5.476 40 0 IKABRM CC(C)c1ccc(OCC(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116724 556532867 /nfs/dbraw/zinc/53/28/67/556532867.db2.gz KJOCPZHNCVCLRW-UHFFFAOYSA-N -1 0 443.135 5.058 40 0 IKABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc(OCc2ccccc2)cc1 ZINC000032118853 556533091 /nfs/dbraw/zinc/53/30/91/556533091.db2.gz UYCYXRVZQIMHBV-UHFFFAOYSA-N -1 0 447.343 5.405 40 0 IKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2c3ccccc3C[C@H]2C)ccc1Cl ZINC000013676278 556554441 /nfs/dbraw/zinc/55/44/41/556554441.db2.gz ZBGYWILSFUKBMU-MRXNPFEDSA-N -1 0 440.952 5.041 40 0 IKABRM CCc1cccc(C)c1Nc1nc2cc(OC)ccc2nc1[N-]S(=O)(=O)c1ccccc1 ZINC000016162371 556586571 /nfs/dbraw/zinc/58/65/71/556586571.db2.gz YMBOVTJGVHOJHI-UHFFFAOYSA-N -1 0 448.548 5.054 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)ccc2Cl)c1 ZINC000038757032 556618726 /nfs/dbraw/zinc/61/87/26/556618726.db2.gz BXPODNKNOKRURS-OAHLLOKOSA-N -1 0 446.931 5.079 40 0 IKABRM Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c(C)c1 ZINC000044848401 556669962 /nfs/dbraw/zinc/66/99/62/556669962.db2.gz UOVLOPKCPNPYIN-QGZVFWFLSA-N -1 0 442.968 5.249 40 0 IKABRM O=C([O-])/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 ZINC000226334101 556684470 /nfs/dbraw/zinc/68/44/70/556684470.db2.gz AVNCDMGQYHAQHE-ZZXKWVIFSA-N -1 0 449.071 5.275 40 0 IKABRM C[C@@H](Sc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000214511901 556700707 /nfs/dbraw/zinc/70/07/07/556700707.db2.gz VJOTZFRQJMLKED-MWTRTKDXSA-N 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556989028 /nfs/dbraw/zinc/98/90/28/556989028.db2.gz HBMLSMUKCITMGO-UHFFFAOYSA-N -1 0 435.115 6.465 40 0 IKABRM O=C([O-])c1cc(NC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(Cl)cc1Cl ZINC000020140074 556989456 /nfs/dbraw/zinc/98/94/56/556989456.db2.gz SKYIMIQYVPEYIB-UHFFFAOYSA-N -1 0 445.085 6.511 40 0 IKABRM CCOc1ccc(C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1Br ZINC000020142332 556989678 /nfs/dbraw/zinc/98/96/78/556989678.db2.gz OWPQRYWZJQCLTH-UHFFFAOYSA-N -1 0 433.085 5.105 40 0 IKABRM O=C([O-])c1cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c(Cl)cc1Cl ZINC000020140361 556989704 /nfs/dbraw/zinc/98/97/04/556989704.db2.gz ONXJCNRWPNVSSU-UHFFFAOYSA-N -1 0 428.630 5.996 40 0 IKABRM Cc1cc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(C(=O)[O-])c1O ZINC000020151086 556991539 /nfs/dbraw/zinc/99/15/39/556991539.db2.gz XDXULRPXLKUCRG-SOFGYWHQSA-N -1 0 431.366 5.330 40 0 IKABRM O=C([O-])c1ccc(Cl)c(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1 ZINC000020151103 556991554 /nfs/dbraw/zinc/99/15/54/556991554.db2.gz 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C[C@H](SCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000144824143 557028319 /nfs/dbraw/zinc/02/83/19/557028319.db2.gz QJPUACAHUQDFLA-BXKMTCNYSA-N -1 0 447.556 5.300 40 0 IKABRM COc1ccc2c(c1)CC[C@H](CC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)[O-])cc1)C2 ZINC000585091818 557032293 /nfs/dbraw/zinc/03/22/93/557032293.db2.gz UYJCQQLUONTDBI-QFIPXVFZSA-N -1 0 443.543 5.117 40 0 IKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2Cl)c1 ZINC000408548414 557034913 /nfs/dbraw/zinc/03/49/13/557034913.db2.gz RCPHKELHYSSXCQ-UHFFFAOYSA-N -1 0 434.989 5.210 40 0 IKABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Oc1ccccc1 ZINC000408560274 557039392 /nfs/dbraw/zinc/03/93/92/557039392.db2.gz OFJQRGMBLCTLLW-UHFFFAOYSA-N -1 0 438.332 5.985 40 0 IKABRM O=C([O-])c1cccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2)c1 ZINC000408613852 557068228 /nfs/dbraw/zinc/06/82/28/557068228.db2.gz WNGCFWFOHLVGND-UHFFFAOYSA-N -1 0 446.728 5.992 40 0 IKABRM CCn1c(S/C(=C\c2cn(C)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630768 557072647 /nfs/dbraw/zinc/07/26/47/557072647.db2.gz AWKOWMIEKSNPCY-UNOMPAQXSA-N -1 0 438.940 5.328 40 0 IKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OC(C)C)cc2)C(=O)[O-])n[nH]1 ZINC000408630548 557072653 /nfs/dbraw/zinc/07/26/53/557072653.db2.gz BLSMJVILFKGRDG-ZDLGFXPLSA-N -1 0 445.928 5.139 40 0 IKABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(SC)cc2)C(=O)[O-])n[nH]1 ZINC000408631506 557073181 /nfs/dbraw/zinc/07/31/81/557073181.db2.gz JSSSEVWENPNROO-SXGWCWSVSA-N -1 0 433.942 5.073 40 0 IKABRM CCc1nc(SC(=Cc2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631437 557073198 /nfs/dbraw/zinc/07/31/98/557073198.db2.gz IZWWNTLKBNDUGI-NDENLUEZSA-N -1 0 436.512 5.035 40 0 IKABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(C(C)C)cc3)C(=O)[O-])o2)c1 ZINC000408632417 557073597 /nfs/dbraw/zinc/07/35/97/557073597.db2.gz IREZNOYLWSATLH-OCKHKDLRSA-N -1 0 426.494 5.095 40 0 IKABRM Cc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)[O-])o1 ZINC000408632053 557073685 /nfs/dbraw/zinc/07/36/85/557073685.db2.gz IIIKFUJAOZEQNN-MFOYZWKCSA-N -1 0 437.304 5.482 40 0 IKABRM O=C([O-])c1cccc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)c1 ZINC000408614146 557073855 /nfs/dbraw/zinc/07/38/55/557073855.db2.gz YWBCNAXTIRSZPT-UHFFFAOYSA-N -1 0 436.722 6.536 40 0 IKABRM Cc1nnc(S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])o1 ZINC000408632766 557073882 /nfs/dbraw/zinc/07/38/82/557073882.db2.gz SHHNEUKRFKHBSA-MFOYZWKCSA-N -1 0 437.304 5.482 40 0 IKABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1 ZINC000408614192 557073926 /nfs/dbraw/zinc/07/39/26/557073926.db2.gz ZOUBGSGSHOTOKN-UHFFFAOYSA-N -1 0 442.309 5.347 40 0 IKABRM COc1ccc(COc2ccc(/C=C(\Sc3nc4ccccc4[nH]3)C(=O)[O-])cc2)cc1 ZINC000408634367 557076411 /nfs/dbraw/zinc/07/64/11/557076411.db2.gz QDYALFICMLASRR-HMAPJEAMSA-N -1 0 432.501 5.368 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2cccc(Br)c2)o1)Sc1nc2ccccc2o1 ZINC000408635213 557076907 /nfs/dbraw/zinc/07/69/07/557076907.db2.gz YFVZALQQKCFAIE-WQRHYEAKSA-N -1 0 442.290 6.068 40 0 IKABRM O=S(=O)([N-]c1cc(Cl)ccc1Oc1ccccc1)c1ccc(Br)cc1 ZINC000409263652 557078547 /nfs/dbraw/zinc/07/85/47/557078547.db2.gz LXARIMFNNAWXGE-UHFFFAOYSA-N -1 0 438.730 5.696 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Sc1nc2ccccc2[nH]1 ZINC000408632953 557081428 /nfs/dbraw/zinc/08/14/28/557081428.db2.gz HZJCMPCZILHLOM-ZDLGFXPLSA-N -1 0 431.300 6.348 40 0 IKABRM CCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])n[nH]1 ZINC000408633205 557081790 /nfs/dbraw/zinc/08/17/90/557081790.db2.gz XBPZEQBFBDDZIM-STZFKDTASA-N -1 0 431.517 5.317 40 0 IKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1ccc(C)cc1 ZINC000408632996 557081793 /nfs/dbraw/zinc/08/17/93/557081793.db2.gz IRMYDPOVOGKBMS-UCQKPKSFSA-N -1 0 447.512 5.942 40 0 IKABRM CCn1c(S/C(=C\c2ccc(OC(C)C)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633163 557081795 /nfs/dbraw/zinc/08/17/95/557081795.db2.gz LWHWGURGOJEMJF-UYRXBGFRSA-N -1 0 443.956 5.623 40 0 IKABRM CCCOc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1 ZINC000408633267 557082025 /nfs/dbraw/zinc/08/20/25/557082025.db2.gz XJWWOSMTGJAHHS-WOJGMQOQSA-N -1 0 445.928 5.140 40 0 IKABRM CCN(CC)c1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])o1 ZINC000408633290 557082044 /nfs/dbraw/zinc/08/20/44/557082044.db2.gz MITITGHEHXPIKX-WJDWOHSUSA-N -1 0 449.916 5.056 40 0 IKABRM O=C([O-])/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)Sc1nc2ccccc2[nH]1 ZINC000408633411 557082144 /nfs/dbraw/zinc/08/21/44/557082144.db2.gz KJPGIRQPWQAFAD-BOPFTXTBSA-N -1 0 434.502 5.401 40 0 IKABRM CCCc1nc(SC(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])n[nH]1 ZINC000408633358 557082185 /nfs/dbraw/zinc/08/21/85/557082185.db2.gz XXTTXRIXSLJMJA-PDGQHHTCSA-N -1 0 429.929 5.207 40 0 IKABRM CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408633941 557082390 /nfs/dbraw/zinc/08/23/90/557082390.db2.gz OACRTIMPMWXYAL-HAHDFKILSA-N -1 0 446.528 5.758 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3C)ccc2Cl)c1C ZINC000409383996 557091849 /nfs/dbraw/zinc/09/18/49/557091849.db2.gz UJRLFPNLBSPHAY-UHFFFAOYSA-N -1 0 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/nfs/dbraw/zinc/80/99/63/557809963.db2.gz XKVSHIWDHFIJQV-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM COc1ccc(Br)cc1[C@@H]1Nc2c(Cl)cc(C(=O)[O-])cc2[C@@H]2C=CC[C@@H]21 ZINC000059436905 557820923 /nfs/dbraw/zinc/82/09/23/557820923.db2.gz PCWPTBFAJYUDFE-FHSNZYRGSA-N -1 0 434.717 5.636 40 0 IKABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1 ZINC000059417547 557823002 /nfs/dbraw/zinc/82/30/02/557823002.db2.gz AOYAOPZCXAETGE-UHFFFAOYSA-N -1 0 448.525 5.222 40 0 IKABRM O=C([O-])c1cc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000059843143 557827683 /nfs/dbraw/zinc/82/76/83/557827683.db2.gz ZTAMBYKFTSLEEZ-UHFFFAOYSA-N -1 0 438.119 5.125 40 0 IKABRM COc1ccc2c(c1)Cc1cc(NC(=O)c3ccccc3-c3ccccc3C(=O)[O-])ccc1-2 ZINC000001717016 562924527 /nfs/dbraw/zinc/92/45/27/562924527.db2.gz RMWFLJABORPTNC-UHFFFAOYSA-N -1 0 435.479 5.884 40 0 IKABRM O=C([O-])c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1 ZINC000003818373 562938744 /nfs/dbraw/zinc/93/87/44/562938744.db2.gz PFODPHDNBFSMOX-UHFFFAOYSA-N -1 0 441.861 6.385 40 0 in-vitro IKABRM C[C@@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccccc1 ZINC000101584199 568791954 /nfs/dbraw/zinc/79/19/54/568791954.db2.gz ORXBTMMYPIUXLC-ZOJNDGCKSA-N -1 0 446.930 5.146 40 0 IKABRM CC(=O)O[C@@H]1C[C@@H](O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]4(C)CC[C@@H]3[C@@]12C ZINC000584578144 568866068 /nfs/dbraw/zinc/86/60/68/568866068.db2.gz IOXPIYPKYZEROO-BJTIJPDCSA-N -1 0 434.617 5.049 40 0 IKABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)c2ccc(OCC3CC3)c(F)c2)cc1 ZINC000585091750 568872670 /nfs/dbraw/zinc/87/26/70/568872670.db2.gz IQABREPHQIYPRU-UHFFFAOYSA-N -1 0 433.479 5.155 40 0 IKABRM CC(C)COc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccccc2)n(Cc2ccccc2)n1 ZINC000585263484 568873629 /nfs/dbraw/zinc/87/36/29/568873629.db2.gz VSZASTGSYSSITD-UHFFFAOYSA-N -1 0 440.543 5.927 40 0 IKABRM O=C([O-])COc1ccc(Cl)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 ZINC000585264592 568873861 /nfs/dbraw/zinc/87/38/61/568873861.db2.gz JCRGVZOHSYXCQC-UHFFFAOYSA-N -1 0 436.870 5.521 40 0 IKABRM CCc1ccc(OCC(=O)[O-])c(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)c1 ZINC000585264491 568873865 /nfs/dbraw/zinc/87/38/65/568873865.db2.gz DRSUPTOAUHEPEH-UHFFFAOYSA-N -1 0 430.479 5.430 40 0 IKABRM CCOc1ccccc1CC[C@@H]1O[C@@H]2c3cccc(CC)c3OC(C)(C)[C@H]2C[C@@H]1C(=O)[O-] ZINC000585264504 568873866 /nfs/dbraw/zinc/87/38/66/568873866.db2.gz FETLKCAXVMTCBU-FZZWXMEGSA-N -1 0 438.564 5.599 40 0 IKABRM CCCc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264811 568874001 /nfs/dbraw/zinc/87/40/01/568874001.db2.gz OZPOHVGZUCAEKL-DWQJTFDBSA-N -1 0 444.955 5.690 40 0 IKABRM CCc1ccc(OCC(=O)[O-])c(-c2cc(-c3ccccc3OC)n(Cc3ccccc3)n2)c1 ZINC000585264754 568874029 /nfs/dbraw/zinc/87/40/29/568874029.db2.gz LIPYMBOJKCJNJX-UHFFFAOYSA-N -1 0 442.515 5.300 40 0 IKABRM Cc1ccc(OCC(=O)[O-])c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1 ZINC000585264752 568874056 /nfs/dbraw/zinc/87/40/56/568874056.db2.gz LECUYRJOIYHBHA-UHFFFAOYSA-N -1 0 432.907 5.691 40 0 IKABRM CCCc1ccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[O-])cc1 ZINC000585265105 568874064 /nfs/dbraw/zinc/87/40/64/568874064.db2.gz GZNUNCPMWJPYCX-UHFFFAOYSA-N -1 0 445.563 5.165 40 0 IKABRM CC(C)Cc1nc(COc2ccccc2C(C)C)c(C(=O)[O-])cc1-c1cccc(Cl)c1 ZINC000585265154 568874170 /nfs/dbraw/zinc/87/41/70/568874170.db2.gz HVGCSFHNQZOXCC-UHFFFAOYSA-N -1 0 437.967 7.001 40 0 IKABRM COc1cc(Cl)c2c(c1)[C@H]1O[C@@H](CCc3ccccc3)[C@@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585265242 568874178 /nfs/dbraw/zinc/87/41/78/568874178.db2.gz ZQQVOTPHSUNRFA-BVPXEZJJSA-N -1 0 430.928 5.299 40 0 IKABRM CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])CCC(C)C)ccc3O2)cc1 ZINC000585266618 568874191 /nfs/dbraw/zinc/87/41/91/568874191.db2.gz FQGMNPWDEOXEER-HHHXNRCGSA-N -1 0 437.580 5.148 40 0 IKABRM CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CCC(=O)[O-])CCC(C)C)ccc3O2)cc1 ZINC000585266621 568874211 /nfs/dbraw/zinc/87/42/11/568874211.db2.gz FQGMNPWDEOXEER-MHZLTWQESA-N -1 0 437.580 5.148 40 0 IKABRM CCCc1nc(Cc2ccc(Cl)cc2)c(C(=O)[O-])cc1-c1ccc(Br)cc1 ZINC000585265229 568874248 /nfs/dbraw/zinc/87/42/48/568874248.db2.gz JPFDZCJNIVAETL-UHFFFAOYSA-N -1 0 444.756 6.406 40 0 IKABRM CCC(C)(C)c1ccc(OCc2nc(N3CCc4ccccc4C3)ncc2C(=O)[O-])cc1 ZINC000585265853 568874340 /nfs/dbraw/zinc/87/43/40/568874340.db2.gz SQLXSFHAQBFQEA-UHFFFAOYSA-N -1 0 431.536 5.004 40 0 IKABRM CCCc1nc(CCC2CCCCC2)c(C(=O)[O-])cc1-c1ccc(Br)cc1 ZINC000585265669 568874344 /nfs/dbraw/zinc/87/43/44/568874344.db2.gz XHBULMPFCKSTCI-UHFFFAOYSA-N -1 0 430.386 6.675 40 0 IKABRM O=C([O-])c1ccc(-c2ccccc2OCc2ccccc2)nc1COc1cccc(Cl)c1 ZINC000585265729 568874346 /nfs/dbraw/zinc/87/43/46/568874346.db2.gz QEJMVWWHVIBHRC-UHFFFAOYSA-N -1 0 445.902 6.258 40 0 IKABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccc(Cl)cc1 ZINC000585266053 568874352 /nfs/dbraw/zinc/87/43/52/568874352.db2.gz BDMXHXNTZOBOHM-OAQYLSRUSA-N -1 0 442.346 5.608 40 0 IKABRM CC(C)c1ccc(OC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@H]2C(=O)[O-])cc1 ZINC000585265931 568874386 /nfs/dbraw/zinc/87/43/86/568874386.db2.gz YCEBUXBOPWNWIK-DWQJTFDBSA-N -1 0 444.955 5.860 40 0 IKABRM O=C([O-])c1ccc(-c2ccc(Cl)cc2OCc2ccccc2)nc1Cc1ccc(F)cc1 ZINC000585266033 568874390 /nfs/dbraw/zinc/87/43/90/568874390.db2.gz ZTMGEYRBDPMPEM-UHFFFAOYSA-N -1 0 447.893 6.409 40 0 IKABRM CC(C)Cc1nc(Cc2ccc(F)cc2)c(C(=O)[O-])cc1-c1ccc(Br)cc1 ZINC000585265650 568874393 /nfs/dbraw/zinc/87/43/93/568874393.db2.gz WQEIKWNRVHTGNY-UHFFFAOYSA-N -1 0 442.328 6.138 40 0 IKABRM O=C([O-])c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1Cl ZINC000585266071 568874417 /nfs/dbraw/zinc/87/44/17/568874417.db2.gz DEFALRYKALCGBW-NRFANRHFSA-N -1 0 442.346 5.608 40 0 IKABRM O=C([O-])c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1COc1ccc(Cl)cc1 ZINC000585266080 568874423 /nfs/dbraw/zinc/87/44/23/568874423.db2.gz GQBHIFVGDTWHRG-FQEVSTJZSA-N -1 0 444.318 5.402 40 0 IKABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccc(F)cc1 ZINC000585266199 568874473 /nfs/dbraw/zinc/87/44/73/568874473.db2.gz WCAPJWIDHPUEID-OAQYLSRUSA-N -1 0 425.891 5.094 40 0 IKABRM CC(C)CCN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1Cl)O2 ZINC000585267483 568874515 /nfs/dbraw/zinc/87/45/15/568874515.db2.gz NUYQQTUYFNQGQZ-RUZDIDTESA-N -1 0 443.971 5.239 40 0 IKABRM C=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCCCCCCCCCCCC ZINC000200058150 568874914 /nfs/dbraw/zinc/87/49/14/568874914.db2.gz NXUJQEDEZOWYEM-UHFFFAOYSA-N -1 0 438.693 8.382 40 0 IKABRM O=S(=O)([N-]c1cnc(Oc2ccccc2F)nc1)c1ccc(Oc2ccccc2)cc1 ZINC000224287381 568917313 /nfs/dbraw/zinc/91/73/13/568917313.db2.gz SYNXLEGARIALQT-UHFFFAOYSA-N -1 0 437.452 5.001 40 0 IKABRM CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(=O)[n-]2)cc1 ZINC000016777489 569161739 /nfs/dbraw/zinc/16/17/39/569161739.db2.gz BOECHVCZRDRYSF-UHFFFAOYSA-N -1 0 436.581 5.396 40 0 IKABRM Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)c(=O)[n-]1 ZINC000016777491 569161813 /nfs/dbraw/zinc/16/18/13/569161813.db2.gz CIGURVSDVKZJNA-UHFFFAOYSA-N -1 0 442.972 5.234 40 0 IKABRM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 ZINC000095748958 569178016 /nfs/dbraw/zinc/17/80/16/569178016.db2.gz CGNVYWDHCWJPOR-OAQYLSRUSA-N -1 0 441.405 5.370 40 0 IKABRM CC(C)(C)c1ccc(OCCn2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)cc1 ZINC000006159422 569218559 /nfs/dbraw/zinc/21/85/59/569218559.db2.gz FCFYGMKGLMZOPN-UHFFFAOYSA-N -1 0 425.956 6.202 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(C)c3ccccc3)ccc2Cl)cc1C ZINC000010112102 569221289 /nfs/dbraw/zinc/22/12/89/569221289.db2.gz PEIQAXRQWUHFMH-UHFFFAOYSA-N -1 0 428.941 5.034 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2Cl)c1C ZINC000033536952 569244335 /nfs/dbraw/zinc/24/43/35/569244335.db2.gz CRMSQROLFRCIFT-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM CCOc1cc(COc2c(Cl)cc(C(=O)[O-])cc2Cl)ccc1OCc1ccccc1 ZINC000033650609 569245350 /nfs/dbraw/zinc/24/53/50/569245350.db2.gz JRRIWNKNOIEYMF-UHFFFAOYSA-N -1 0 447.314 6.248 40 0 IKABRM CCCCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000033861687 569247071 /nfs/dbraw/zinc/24/70/71/569247071.db2.gz SERIRJUYJCLKAO-OQKWZONESA-N -1 0 436.508 5.551 40 0 IKABRM CCCCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000034702437 569247302 /nfs/dbraw/zinc/24/73/02/569247302.db2.gz NPPUURUCLONAIB-GZTJUZNOSA-N -1 0 433.291 5.679 40 0 IKABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000034746967 569247635 /nfs/dbraw/zinc/24/76/35/569247635.db2.gz XETRSTYESXLXIT-UHFFFAOYSA-N -1 0 439.345 5.342 40 0 IKABRM CCCCCCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000034765878 569247700 /nfs/dbraw/zinc/24/77/00/569247700.db2.gz ASRPWCXSOBNXME-CYVLTUHYSA-N -1 0 438.549 5.326 40 0 IKABRM CCOc1cc(/C=C/C(=O)[O-])cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000034835235 569247788 /nfs/dbraw/zinc/24/77/88/569247788.db2.gz BRXYMNMIOWGRMW-GQCTYLIASA-N -1 0 446.124 5.831 40 0 IKABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000034835441 569247827 /nfs/dbraw/zinc/24/78/27/569247827.db2.gz WLPNJAVLGHRFAB-GZTJUZNOSA-N -1 0 442.899 5.343 40 0 IKABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000035224760 569248496 /nfs/dbraw/zinc/24/84/96/569248496.db2.gz QEDYQUYCPNXGGT-GZTJUZNOSA-N -1 0 428.872 5.034 40 0 IKABRM C[C@@H](SCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000040433981 569249326 /nfs/dbraw/zinc/24/93/26/569249326.db2.gz QJPUACAHUQDFLA-MZNJEOGPSA-N -1 0 447.556 5.300 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C)ccc2Cl)cc1 ZINC000107620759 569250736 /nfs/dbraw/zinc/25/07/36/569250736.db2.gz ZOSIEKHGYBUNMJ-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C)ccc2Cl)c(C)c1 ZINC000107800290 569251380 /nfs/dbraw/zinc/25/13/80/569251380.db2.gz MDVAXKOYGUKOAH-UHFFFAOYSA-N -1 0 428.941 5.318 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2Cl)cc1C ZINC000107880325 569251519 /nfs/dbraw/zinc/25/15/19/569251519.db2.gz XRFXRXREKKZLGV-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3C)ccc2Cl)cc1C ZINC000108141349 569252494 /nfs/dbraw/zinc/25/24/94/569252494.db2.gz ZEEUAXHNQHBYEC-UHFFFAOYSA-N -1 0 442.968 5.627 40 0 IKABRM CO[C@@H](C[C@@H](C)C(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000248182336 569270685 /nfs/dbraw/zinc/27/06/85/569270685.db2.gz ZKFBRKHIPWOLIH-ZMZPIMSZSA-N -1 0 445.726 5.269 40 0 IKABRM O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)Nc1cccc(Cl)c1 ZINC000253562951 569273099 /nfs/dbraw/zinc/27/30/99/569273099.db2.gz DWLFOMOFCITKAK-NAVOZUGXSA-N -1 0 431.919 5.733 40 0 IKABRM O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1cccc(Cl)c1 ZINC000253562952 569273162 /nfs/dbraw/zinc/27/31/62/569273162.db2.gz DWLFOMOFCITKAK-NEWJYFPISA-N -1 0 431.919 5.733 40 0 IKABRM O=C([O-])c1cnc(N2CCC[C@H]2c2cccc(F)c2)nc1COc1ccc(F)c(Cl)c1 ZINC000257201542 569275563 /nfs/dbraw/zinc/27/55/63/569275563.db2.gz AIAUEGCYQRSQGJ-FQEVSTJZSA-N -1 0 445.853 5.027 40 0 IKABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2cccc(F)c2)nc1COc1ccc2c(c1)CCCC2 ZINC000257201778 569275610 /nfs/dbraw/zinc/27/56/10/569275610.db2.gz AJAPDELZIFHLIL-XMMPIXPASA-N -1 0 447.510 5.113 40 0 IKABRM Cc1cc(C)c(OCC(=O)[O-])c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1 ZINC000257205096 569275691 /nfs/dbraw/zinc/27/56/91/569275691.db2.gz AXQARLLYTUUNCM-UHFFFAOYSA-N -1 0 444.506 5.679 40 0 IKABRM CCOc1ccccc1-c1ccc(C(=O)[O-])c(CCCOc2cc(C)c(Cl)c(C)c2)n1 ZINC000257204985 569275699 /nfs/dbraw/zinc/27/56/99/569275699.db2.gz AXDBLBPLSZZVNI-UHFFFAOYSA-N -1 0 439.939 6.127 40 0 IKABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccccc2)n(Cc2ccccc2)n1 ZINC000257205073 569275702 /nfs/dbraw/zinc/27/57/02/569275702.db2.gz AXNXEODHNNDOQH-UHFFFAOYSA-N -1 0 426.516 5.681 40 0 IKABRM C[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1c(F)cccc1C(=O)[O-] ZINC000257211672 569275809 /nfs/dbraw/zinc/27/58/09/569275809.db2.gz BZWIWQRFXHGHAJ-MRXNPFEDSA-N -1 0 441.886 5.346 40 0 IKABRM C[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1c(F)cccc1C(=O)[O-] ZINC000257211671 569275900 /nfs/dbraw/zinc/27/59/00/569275900.db2.gz BZWIWQRFXHGHAJ-INIZCTEOSA-N -1 0 441.886 5.346 40 0 IKABRM CC(C)C[C@@H]1O[C@@H]2c3cc(CC(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1 ZINC000257213735 569275966 /nfs/dbraw/zinc/27/59/66/569275966.db2.gz CIWSVYCDRUIRAN-IQKBUIRBSA-N -1 0 442.983 6.414 40 0 IKABRM Cc1ccccc1CN(C(=O)COc1ccc(Cl)cc1C(=O)[O-])[C@@H](C)c1ccccc1 ZINC000257215060 569275999 /nfs/dbraw/zinc/27/59/99/569275999.db2.gz COMOQKLUOBGBQS-SFHVURJKSA-N -1 0 437.923 5.515 40 0 IKABRM CC(C)C[C@H]1O[C@@H]2c3cc(CC(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1 ZINC000257213736 569276006 /nfs/dbraw/zinc/27/60/06/569276006.db2.gz CIWSVYCDRUIRAN-RIPRBREISA-N -1 0 442.983 6.414 40 0 IKABRM COc1cccc(CN(Cc2ccccc2)C(=O)COc2ccc(C(C)C)cc2C(=O)[O-])c1 ZINC000257213984 569276036 /nfs/dbraw/zinc/27/60/36/569276036.db2.gz CJYMRYQKXATWOX-UHFFFAOYSA-N -1 0 447.531 5.125 40 0 IKABRM O=C([O-])c1sc([C@H]2CCCN2C(=O)CCc2ccccc2)nc1CCCc1ccccc1 ZINC000257235797 569276566 /nfs/dbraw/zinc/27/65/66/569276566.db2.gz GZNFOSNJQQPLQJ-JOCHJYFZSA-N -1 0 448.588 5.313 40 0 IKABRM 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557400089 /nfs/dbraw/zinc/40/00/89/557400089.db2.gz CGPWZUWXKCGGMK-UXHICEINSA-N -1 0 441.940 5.076 40 0 IKABRM CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000222896805 557400162 /nfs/dbraw/zinc/40/01/62/557400162.db2.gz CGPWZUWXKCGGMK-WOJBJXKFSA-N -1 0 441.940 5.076 40 0 IKABRM COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2c(C)cc(OC)cc2C)cc1 ZINC000222937589 557405540 /nfs/dbraw/zinc/40/55/40/557405540.db2.gz YLBMEGSWRHBGKV-UHFFFAOYSA-N -1 0 447.940 5.567 40 0 IKABRM CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)[O-])cc2C)o1 ZINC000222985203 557411831 /nfs/dbraw/zinc/41/18/31/557411831.db2.gz XRKXQWUBNGPLPR-VXKWHMMOSA-N -1 0 435.549 5.121 40 0 IKABRM CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)[O-])cc2C)o1 ZINC000222985309 557411872 /nfs/dbraw/zinc/41/18/72/557411872.db2.gz XRKXQWUBNGPLPR-FCHUYYIVSA-N -1 0 435.549 5.121 40 0 IKABRM O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1cccc2ccccc21 ZINC000014132021 557421182 /nfs/dbraw/zinc/42/11/82/557421182.db2.gz 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O=C([O-])/C(=C/c1ccccc1OCc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1 ZINC000408634434 556014609 /nfs/dbraw/zinc/01/46/09/556014609.db2.gz RDMCVTZXOSBIEK-BKUYFWCQSA-N -1 0 436.920 6.013 40 0 IKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)[nH]c3ccccc32)C(=O)[O-])o1 ZINC000408634299 556014690 /nfs/dbraw/zinc/01/46/90/556014690.db2.gz UBQCBOXXFWMOEK-ZDLGFXPLSA-N -1 0 441.896 5.406 40 0 IKABRM O=C([O-])/C(=C/c1ccccc1OCc1cccc(Cl)c1)Sc1nc2ccccc2o1 ZINC000408634786 556015240 /nfs/dbraw/zinc/01/52/40/556015240.db2.gz UOITXENAFGQGHQ-BKUYFWCQSA-N -1 0 437.904 6.278 40 0 IKABRM C[NH+](C)C1CCC(C=C(C2CCC(CC(=O)[O-])CC2)C2CCC(CC(=O)[O-])CC2)CC1 ZINC000005328173 556045666 /nfs/dbraw/zinc/04/56/66/556045666.db2.gz YLXHHZLPSSQYLX-UHFFFAOYSA-N -1 0 433.633 5.595 40 0 IKABRM O=C(Nc1cc(Cl)ccc1Cl)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010009694 556321454 /nfs/dbraw/zinc/32/14/54/556321454.db2.gz KSXGQHGUDBDRCH-UHFFFAOYSA-N -1 0 427.334 5.108 40 0 IKABRM Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4cc(Cl)ccc4Cl)cc3)sc2c1 ZINC000013948068 556343748 /nfs/dbraw/zinc/34/37/48/556343748.db2.gz OZLACMJUPWWPDS-UHFFFAOYSA-N -1 0 449.384 6.379 40 0 IKABRM Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000030867836 556512867 /nfs/dbraw/zinc/51/28/67/556512867.db2.gz SCVKVBBQXOVAEY-QGZVFWFLSA-N -1 0 442.968 5.249 40 0 IKABRM CC[C@@H](C)Oc1cccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116516 556532072 /nfs/dbraw/zinc/53/20/72/556532072.db2.gz KGTZDGUEEXISCL-SNVBAGLBSA-N -1 0 443.135 5.347 40 0 IKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(F)cc1 ZINC000032116784 556532697 /nfs/dbraw/zinc/53/26/97/556532697.db2.gz GFIWRPDAFJOWPE-UHFFFAOYSA-N -1 0 427.229 5.354 40 0 IKABRM COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116722 556532853 /nfs/dbraw/zinc/53/28/53/556532853.db2.gz QVASYWYAMYIULR-UHFFFAOYSA-N -1 0 439.265 5.224 40 0 IKABRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccnc1Cl ZINC000032116717 556532860 /nfs/dbraw/zinc/53/28/60/556532860.db2.gz MXTKNYIGZRBOHU-UHFFFAOYSA-N -1 0 444.672 5.264 40 0 IKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N(C)c3ccccc3)ccc2Cl)c1 ZINC000013671185 556552051 /nfs/dbraw/zinc/55/20/51/556552051.db2.gz WVEYNUAZJZVWMK-UHFFFAOYSA-N -1 0 428.941 5.034 40 0 IKABRM O=C(Nc1c(Cl)cccc1Cl)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000013681619 556557026 /nfs/dbraw/zinc/55/70/26/556557026.db2.gz KEPPYEGQAUHXHY-UHFFFAOYSA-N -1 0 427.334 5.108 40 0 IKABRM CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)[O-] ZINC000033637022 556566530 /nfs/dbraw/zinc/56/65/30/556566530.db2.gz STCSWZPJESBYAV-NHCUHLMSSA-N -1 0 428.610 6.052 40 0 IKABRM CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000016575393 556615818 /nfs/dbraw/zinc/61/58/18/556615818.db2.gz XIFITFYLYQDLMT-ZDLGFXPLSA-N -1 0 431.897 5.062 40 0 IKABRM CCCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000016636973 556618908 /nfs/dbraw/zinc/61/89/08/556618908.db2.gz IGKOJFHBMRSTMA-QHCPKHFHSA-N -1 0 433.573 5.081 40 0 IKABRM Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@@H]2C1=O ZINC000101050701 556652583 /nfs/dbraw/zinc/65/25/83/556652583.db2.gz DNRSHPPENRRNNQ-PUHATCMVSA-N -1 0 432.907 5.008 40 0 IKABRM Cc1cccc(C)c1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)C1=O ZINC000101050708 556652605 /nfs/dbraw/zinc/65/26/05/556652605.db2.gz DNRSHPPENRRNNQ-MZYLBHOOSA-N -1 0 432.907 5.008 40 0 IKABRM COC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc(Oc3ccccc3)cc1)CCCC2 ZINC000044885527 556675353 /nfs/dbraw/zinc/67/53/53/556675353.db2.gz MYOSDYURUQUKRC-UHFFFAOYSA-N -1 0 443.546 5.007 40 0 IKABRM C[C@]12CC[C@H]3c4cc(Br)c([O-])c(Br)c4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000017417711 556677061 /nfs/dbraw/zinc/67/70/61/556677061.db2.gz UTXNYGUZJLLOSP-FNVOEYNGSA-N -1 0 430.180 5.134 40 0 biogenic,in-vitro IKABRM O=C([O-])/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1 ZINC000226341046 556684874 /nfs/dbraw/zinc/68/48/74/556684874.db2.gz FAYSJKOPUZCYFU-ZZXKWVIFSA-N -1 0 446.522 5.542 40 0 IKABRM O=C([O-])c1cn(C(=O)c2ccc(-c3ccc(Br)cc3F)o2)c2ccccc12 ZINC000226769330 556685358 /nfs/dbraw/zinc/68/53/58/556685358.db2.gz GDWJZBVQDIFOBQ-UHFFFAOYSA-N -1 0 428.213 5.190 40 0 IKABRM O=S(=O)([N-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(Cl)ccc1Cl ZINC000409024864 556725953 /nfs/dbraw/zinc/72/59/53/556725953.db2.gz IJMSZWYXMKXZTN-UHFFFAOYSA-N -1 0 436.404 6.262 40 0 IKABRM O=C1N(c2ccccc2)C([O-])=C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]12c1ccccc1 ZINC000002374177 556760968 /nfs/dbraw/zinc/76/09/68/556760968.db2.gz FWDPHRPQKVGFJL-WWPJHQMMSA-N -1 0 446.506 5.060 40 0 IKABRM CC(C)c1nc2sc3c(c2c(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1)CCCC3 ZINC000001378866 556795868 /nfs/dbraw/zinc/79/58/68/556795868.db2.gz IKYHHFOKKCORCM-UHFFFAOYSA-N -1 0 441.578 5.123 40 0 IKABRM COc1ccc(NCc2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409112215 556803437 /nfs/dbraw/zinc/80/34/37/556803437.db2.gz FJRBRZZYPLGZLL-UHFFFAOYSA-N -1 0 442.309 5.347 40 0 IKABRM CCOc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])cc1 ZINC000408890664 556879121 /nfs/dbraw/zinc/87/91/21/556879121.db2.gz XILCVAFUSYYPMF-UHFFFAOYSA-N -1 0 433.327 5.342 40 0 IKABRM O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000408922628 556892127 /nfs/dbraw/zinc/89/21/27/556892127.db2.gz CVWZJWGVTXZRJO-QGOAFFKASA-N -1 0 428.513 5.293 40 0 IKABRM COc1ccc2c(Cl)c(C3=N/C(=C\c4ccc(C(=O)[O-])cc4)C(=O)O3)sc2c1Cl ZINC000408973562 556904886 /nfs/dbraw/zinc/90/48/86/556904886.db2.gz UIADQCSIPDHRSE-WQLSENKSSA-N -1 0 448.283 5.259 40 0 IKABRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c1 ZINC000409107652 556959400 /nfs/dbraw/zinc/95/94/00/556959400.db2.gz SUIFCSYLOUPQIO-UNOMPAQXSA-N -1 0 438.892 5.065 40 0 IKABRM Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409115432 556962662 /nfs/dbraw/zinc/96/26/62/556962662.db2.gz MKXOLBUZEIGUOP-UHFFFAOYSA-N -1 0 426.310 5.647 40 0 IKABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1Cl ZINC000020112135 556986637 /nfs/dbraw/zinc/98/66/37/556986637.db2.gz NHRFNFMHNQDNRZ-HNNXBMFYSA-N -1 0 446.931 5.079 40 0 IKABRM Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 ZINC000409178989 556987294 /nfs/dbraw/zinc/98/72/94/556987294.db2.gz OPVOBIQNIBDERU-GOSISDBHSA-N -1 0 440.590 5.224 40 0 IKABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000020140141 556989445 /nfs/dbraw/zinc/98/94/45/556989445.db2.gz HLEXEEFJRYBMLN-UHFFFAOYSA-N -1 0 440.666 5.866 40 0 IKABRM O=C([O-])c1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl ZINC000020150877 556991518 /nfs/dbraw/zinc/99/15/18/556991518.db2.gz UVSCBCUGIMEOJI-XBXARRHUSA-N -1 0 436.678 6.257 40 0 IKABRM O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)o2)ccc1Cl ZINC000409195643 557011207 /nfs/dbraw/zinc/01/12/07/557011207.db2.gz JTIJBNMJGYWDLR-HMMYKYKNSA-N -1 0 441.870 6.517 40 0 IKABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000409199510 557013265 /nfs/dbraw/zinc/01/32/65/557013265.db2.gz DFWNHOLISFTTCU-YBFXNURJSA-N -1 0 439.876 5.848 40 0 IKABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2Cl)c1 ZINC000408542943 557033912 /nfs/dbraw/zinc/03/39/12/557033912.db2.gz BKVIYMXFPHWFSF-UHFFFAOYSA-N -1 0 432.904 5.149 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)c1 ZINC000408547745 557034623 /nfs/dbraw/zinc/03/46/23/557034623.db2.gz MGFJJGCEZZBDFL-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM CC(C)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408547846 557034904 /nfs/dbraw/zinc/03/49/04/557034904.db2.gz NUBSBDJTYKHKHY-UHFFFAOYSA-N -1 0 428.941 5.517 40 0 IKABRM CCN(CC)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1 ZINC000408589341 557045882 /nfs/dbraw/zinc/04/58/82/557045882.db2.gz HCJAYXLWQCMHDW-UHFFFAOYSA-N -1 0 439.537 5.153 40 0 IKABRM O=C([O-])c1ccc(-c2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl ZINC000409231131 557057251 /nfs/dbraw/zinc/05/72/51/557057251.db2.gz HTZYESFLAVDHNR-LICLKQGHSA-N -1 0 443.242 5.049 40 0 IKABRM O=C([O-])c1cccc(NCc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)c1 ZINC000408610874 557065160 /nfs/dbraw/zinc/06/51/60/557065160.db2.gz OVSXKSJNKRVMBJ-UHFFFAOYSA-N -1 0 446.728 5.992 40 0 IKABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC3CCCCCCC3)ccc2Cl)c(C)c1 ZINC000408603077 557068909 /nfs/dbraw/zinc/06/89/09/557068909.db2.gz FEHMEPWREWCHTO-UHFFFAOYSA-N -1 0 449.016 5.600 40 0 IKABRM O=C([O-])c1cccc(NCc2ccc(OCc3cccc(F)c3)c(Br)c2)c1 ZINC000408605515 557069441 /nfs/dbraw/zinc/06/94/41/557069441.db2.gz HLUMDIQXHYLWGW-UHFFFAOYSA-N -1 0 430.273 5.478 40 0 IKABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 ZINC000408623007 557071330 /nfs/dbraw/zinc/07/13/30/557071330.db2.gz OMEPPHGHJJYXNL-UHFFFAOYSA-N -1 0 444.940 5.100 40 0 IKABRM CCOc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)[O-] ZINC000408630701 557072674 /nfs/dbraw/zinc/07/26/74/557072674.db2.gz AJRGVOSHDMJNHD-AQTBWJFISA-N -1 0 429.929 5.235 40 0 IKABRM CCCc1nc(SC(=Cc2ccccc2OCc2ccccc2Cl)C(=O)[O-])n[nH]1 ZINC000408631303 557072968 /nfs/dbraw/zinc/07/29/68/557072968.db2.gz HFNYPWZPSFROPE-PDGQHHTCSA-N -1 0 429.929 5.207 40 0 IKABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408631997 557073344 /nfs/dbraw/zinc/07/33/44/557073344.db2.gz CHTOSBWWCKMLFL-HMAPJEAMSA-N -1 0 433.485 5.633 40 0 IKABRM CCc1nnc(S/C(=C\c2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408632482 557073568 /nfs/dbraw/zinc/07/35/68/557073568.db2.gz QMLMZEHZUZXNDF-NDENLUEZSA-N -1 0 437.496 5.300 40 0 IKABRM O=C([O-])c1cccc(NCc2c(OCc3cccc4ccccc43)ccc3ccccc32)c1 ZINC000408614230 557073941 /nfs/dbraw/zinc/07/39/41/557073941.db2.gz ZZNPFDHWTHJDNL-UHFFFAOYSA-N -1 0 433.507 6.882 40 0 IKABRM O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Sc1nc2ccccc2o1 ZINC000408634420 557076219 /nfs/dbraw/zinc/07/62/19/557076219.db2.gz QZHNUEJYNBJINE-ZDLGFXPLSA-N -1 0 432.284 6.612 40 0 IKABRM O=C([O-])/C(=C/c1ccccc1OCc1cccc(Cl)c1)Sc1nc2ccccc2[nH]1 ZINC000408634750 557076543 /nfs/dbraw/zinc/07/65/43/557076543.db2.gz TXKPJQQHTPCAFC-BKUYFWCQSA-N -1 0 436.920 6.013 40 0 IKABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(C(C)C)cc2)C(=O)[O-])o1 ZINC000408634513 557076669 /nfs/dbraw/zinc/07/66/69/557076669.db2.gz VPMNDPGDDWFAER-ZDLGFXPLSA-N -1 0 430.913 5.740 40 0 IKABRM CCN(CC)c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])o1 ZINC000408634474 557076697 /nfs/dbraw/zinc/07/66/97/557076697.db2.gz VAWDNEAHGPKEDT-LGMDPLHJSA-N -1 0 446.960 5.275 40 0 IKABRM CC(C)COc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1 ZINC000408634795 557076719 /nfs/dbraw/zinc/07/67/19/557076719.db2.gz USDIKXAVLMDELX-WOJGMQOQSA-N -1 0 429.929 5.378 40 0 IKABRM O=C([O-])/C(=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Sc1nc2ccccc2[nH]1 ZINC000408635203 557076966 /nfs/dbraw/zinc/07/69/66/557076966.db2.gz YBTIKWBCFHBFJN-BKUYFWCQSA-N -1 0 436.920 6.013 40 0 IKABRM CCn1c(S/C(=C\c2ccc(SC)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635326 557077354 /nfs/dbraw/zinc/07/73/54/557077354.db2.gz ZHCGIWLGGOIAKX-ATVHPVEESA-N -1 0 431.970 5.558 40 0 IKABRM CCCc1nc(SC(=Cc2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])n[nH]1 ZINC000408632893 557081389 /nfs/dbraw/zinc/08/13/89/557081389.db2.gz 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CC(C)n1c(Cl)nc2cc(C(=O)N(Cc3ccc(C(=O)[O-])o3)C3CCCC3)ccc21 ZINC000222553974 557350716 /nfs/dbraw/zinc/35/07/16/557350716.db2.gz AGVCZHNILHPTFY-UHFFFAOYSA-N -1 0 429.904 5.147 40 0 IKABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)S1 ZINC000222633769 557365841 /nfs/dbraw/zinc/36/58/41/557365841.db2.gz ANNNYZVPTVEBJP-CFGAKRJMSA-N -1 0 439.924 5.283 40 0 IKABRM CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)N21 ZINC000222715256 557378402 /nfs/dbraw/zinc/37/84/02/557378402.db2.gz NQTYERVWMZZXBT-NPFVIJTESA-N -1 0 433.533 5.328 40 0 IKABRM CC(C)(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101144869 557389309 /nfs/dbraw/zinc/38/93/09/557389309.db2.gz FEXTXOKTCVPOFJ-HJOGWXRNSA-N -1 0 444.506 5.174 40 0 IKABRM CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000222851072 557393956 /nfs/dbraw/zinc/39/39/56/557393956.db2.gz HHWIRIYXRPKZGD-UXHICEINSA-N -1 0 441.940 5.074 40 0 IKABRM CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CSC[C@H](NC(C)=O)C(=O)[O-] ZINC000222907418 557401260 /nfs/dbraw/zinc/40/12/60/557401260.db2.gz PKFBJSDMCRJYDC-TXSZKIEOSA-N -1 0 435.674 6.455 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)c1 ZINC000014153682 557424229 /nfs/dbraw/zinc/42/42/29/557424229.db2.gz DLJORDUUAHLASK-UHFFFAOYSA-N -1 0 449.359 5.663 40 0 IKABRM COc1ccc(S(=O)(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1Cl ZINC000014154202 557425824 /nfs/dbraw/zinc/42/58/24/557425824.db2.gz QADRSXOSGVWZQM-UHFFFAOYSA-N -1 0 431.985 5.689 40 0 IKABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3F)ccc2Cl)c1C ZINC000014154957 557426475 /nfs/dbraw/zinc/42/64/75/557426475.db2.gz UOVXVLDZOKLWNO-UHFFFAOYSA-N -1 0 432.904 5.149 40 0 IKABRM Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2c(C)cccc2C(C)C)ccc1C ZINC000014155684 557427318 /nfs/dbraw/zinc/42/73/18/557427318.db2.gz GFTCHNQPSXCIHV-UHFFFAOYSA-N -1 0 436.577 5.788 40 0 IKABRM Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(C(=O)[O-])c(Cl)c3)o2)cc1Cl ZINC000014269364 557428456 /nfs/dbraw/zinc/42/84/56/557428456.db2.gz ZDQPRABGCUIIRJ-UHFFFAOYSA-N -1 0 449.315 5.387 40 0 IKABRM O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1[S-] ZINC000014269738 557428854 /nfs/dbraw/zinc/42/88/54/557428854.db2.gz TUKKJBOTQFVDBO-PKNBQFBNSA-N -1 0 449.384 6.069 40 0 IKABRM O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1[O-])c1cccc(OCc2ccccc2)c1 ZINC000014270354 557429621 /nfs/dbraw/zinc/42/96/21/557429621.db2.gz ICUGKPHSDMQXDD-UHFFFAOYSA-N -1 0 447.343 5.405 40 0 IKABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1 ZINC000223115526 557433759 /nfs/dbraw/zinc/43/37/59/557433759.db2.gz JCPBMYCAQSZADH-GOTSBHOMSA-N -1 0 447.560 5.345 40 0 IKABRM O=C([O-])c1cccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 ZINC000016399420 557472772 /nfs/dbraw/zinc/47/27/72/557472772.db2.gz ZBHFJFQZCXXPND-UHFFFAOYSA-N -1 0 435.288 5.078 40 0 IKABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1Cl ZINC000017099376 557482847 /nfs/dbraw/zinc/48/28/47/557482847.db2.gz 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