smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H]([N-]c1nc([N-][C@@H](O)C(Cl)(Cl)Cl)[nH+]c(-c2ccccc2)n1)C(Cl)(Cl)Cl ZINC000001673418 194131171 /nfs/dbraw/zinc/13/11/71/194131171.db2.gz PFMHXNODHKQGST-IUCAKERBSA-N -1 0 481.982 3.740 40 0 JHABRM CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])c1 ZINC000016678273 520443066 /nfs/dbraw/zinc/44/30/66/520443066.db2.gz HFJMSZDZEWCKME-UHFFFAOYSA-N -1 0 484.315 3.905 40 0 JHABRM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c(OC)c1OC ZINC000044904497 523396551 /nfs/dbraw/zinc/39/65/51/523396551.db2.gz YRYCELKTHQENLH-NTUHNPAUSA-N -1 0 469.519 3.560 40 0 JHABRM Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)c1 ZINC000016349638 524588889 /nfs/dbraw/zinc/58/88/89/524588889.db2.gz XNLYBASPVRNCSK-NDENLUEZSA-N -1 0 459.458 3.793 40 0 JHABRM CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000008772059 525550471 /nfs/dbraw/zinc/55/04/71/525550471.db2.gz RCJVJLUYNLFGOS-AOIWGVFYSA-N -1 0 478.615 3.566 40 0 JHABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 ZINC000020457535 526377659 /nfs/dbraw/zinc/37/76/59/526377659.db2.gz XBBKULHSDWPVRQ-UHFFFAOYSA-N -1 0 460.680 3.770 40 0 JHABRM COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)[O-])n3c2c1 ZINC000000928412 553866218 /nfs/dbraw/zinc/86/62/18/553866218.db2.gz XSUXIEYPCULTEO-UHFFFAOYSA-N -1 0 482.518 3.646 40 0 JHABRM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002098954 554041766 /nfs/dbraw/zinc/04/17/66/554041766.db2.gz IOMQXOKVXRECFX-KVMVOAJRSA-N -1 0 470.503 3.531 40 0 JHABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2F)cc1 ZINC000009972504 555572022 /nfs/dbraw/zinc/57/20/22/555572022.db2.gz QFDKPGVHPARFRR-FCHUYYIVSA-N -1 0 479.460 3.917 40 0 JHABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])c(C)c1 ZINC000009973000 555573215 /nfs/dbraw/zinc/57/32/15/555573215.db2.gz AGDLFIBUYQREAR-FGZHOGPDSA-N -1 0 461.470 3.778 40 0 JHABRM Cc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000009974319 555578620 /nfs/dbraw/zinc/57/86/20/555578620.db2.gz PXXSLYUAAJSUNW-YADHBBJMSA-N -1 0 479.460 3.917 40 0 JHABRM O=C([O-])c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 ZINC000020233841 555724898 /nfs/dbraw/zinc/72/48/98/555724898.db2.gz ZSBGBVIEHBTIES-UHFFFAOYSA-N -1 0 489.347 3.981 40 0 JHABRM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 ZINC000026115428 556245623 /nfs/dbraw/zinc/24/56/23/556245623.db2.gz WLYRUZNJFACZMV-UHFFFAOYSA-N -1 0 475.636 3.927 40 0 JHABRM COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000027118238 556274334 /nfs/dbraw/zinc/27/43/34/556274334.db2.gz HELGEYLCYXGLIO-OUZNOSRWSA-N -1 0 465.289 3.947 40 0 JHABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 ZINC000028207018 556317660 /nfs/dbraw/zinc/31/76/60/556317660.db2.gz GVQJIICBKSPBNG-INIZCTEOSA-N -1 0 450.516 3.865 40 0 JHABRM C[C@@H](C(=O)[O-])N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000072320608 560077969 /nfs/dbraw/zinc/07/79/69/560077969.db2.gz WNQOJADRYQERDA-SBYKUYPGSA-N -1 0 457.567 3.728 40 0 biogenic,in-vitro JHABRM C[C@@H](C(=O)[O-])N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000072320606 560077991 /nfs/dbraw/zinc/07/79/91/560077991.db2.gz WNQOJADRYQERDA-LOUOFTHPSA-N -1 0 457.567 3.728 40 0 biogenic,in-vitro JHABRM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000033738090 569632893 /nfs/dbraw/zinc/63/28/93/569632893.db2.gz PSWIFWAOUBQCEH-OQLLNIDSSA-N -1 0 473.279 3.955 40 0 JHABRM O=C([O-])[C@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3 ZINC000035529575 569700221 /nfs/dbraw/zinc/70/02/21/569700221.db2.gz NHNOPJNRVODSCV-BJKOFHAPSA-N -1 0 468.509 3.882 40 0 JHABRM O=C(c1ccccc1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5ccccc5)C4)[n-]n3c(=O)c2C1 ZINC000100492998 569762178 /nfs/dbraw/zinc/76/21/78/569762178.db2.gz ZMCUCRQXOTVVCO-OAQYLSRUSA-N -1 0 481.556 3.653 40 0 JHABRM Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc(C)c1Cl ZINC000040913285 569834663 /nfs/dbraw/zinc/83/46/63/569834663.db2.gz CYHFXJRXCDHQEW-OAHLLOKOSA-N -1 0 460.943 3.954 40 0 JHABRM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107555196 569856528 /nfs/dbraw/zinc/85/65/28/569856528.db2.gz INGKNSUNEDLSBH-MRXNPFEDSA-N -1 0 479.562 3.693 40 0 JHABRM COc1ccc(CCNc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@](C(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1OC ZINC000217485831 569880068 /nfs/dbraw/zinc/88/00/68/569880068.db2.gz DYUGNECLEKFVCV-ASLRWRTBSA-N -1 0 487.984 3.949 40 0 JHABRM O=C([O-])[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2 ZINC000217547038 569880261 /nfs/dbraw/zinc/88/02/61/569880261.db2.gz TXMQGLINAGKFRT-OZHUBHEGSA-N -1 0 468.985 3.603 40 0 JHABRM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000222806206 569891589 /nfs/dbraw/zinc/89/15/89/569891589.db2.gz ZFXGJIMKQPKLDT-UHFFFAOYSA-N -1 0 487.346 3.685 40 0 JHABRM COc1ccc(OC)c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 ZINC000222853078 569892779 /nfs/dbraw/zinc/89/27/79/569892779.db2.gz XAAVEHBTESRLKM-UHFFFAOYSA-N -1 0 489.362 3.915 40 0 JHABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2Cl)s1 ZINC000223338146 569907952 /nfs/dbraw/zinc/90/79/52/569907952.db2.gz CVUAFSFAFITDBL-UHFFFAOYSA-N -1 0 457.364 3.884 40 0 JHABRM COc1cc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(OC)cc1Cl ZINC000223349010 569908178 /nfs/dbraw/zinc/90/81/78/569908178.db2.gz BCVJRJXBFHSZLC-UHFFFAOYSA-N -1 0 489.362 3.915 40 0 JHABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCCc2cccc(OC(C)C)c2)s1 ZINC000223380199 569909388 /nfs/dbraw/zinc/90/93/88/569909388.db2.gz UXVJQKQVWOBNES-UHFFFAOYSA-N -1 0 474.608 3.797 40 0 JHABRM C[C@@H](CCc1ccccc1)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223473313 569912505 /nfs/dbraw/zinc/91/25/05/569912505.db2.gz WUQPHICKWQVNJA-ZDUSSCGKSA-N -1 0 450.973 3.743 40 0 JHABRM O=S(=O)([N-]c1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000224277992 569938990 /nfs/dbraw/zinc/93/89/90/569938990.db2.gz WTNVHLIXVXZDRR-UHFFFAOYSA-N -1 0 463.485 3.623 40 0 JHABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSC2CCCCC2)s1)c1ccccc1Cl ZINC000224658316 569952510 /nfs/dbraw/zinc/95/25/10/569952510.db2.gz XACCSAONKOFYPP-UHFFFAOYSA-N -1 0 461.034 3.788 40 0 JHABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)s1)c1ccccc1 ZINC000224751879 569955967 /nfs/dbraw/zinc/95/59/67/569955967.db2.gz OPQQFQOXEYETOE-UHFFFAOYSA-N -1 0 485.591 3.654 40 0 JHABRM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1)C(=O)N1CCOCC1 ZINC000408601300 569969032 /nfs/dbraw/zinc/96/90/32/569969032.db2.gz FGIYSGDFSQUOLJ-LJQANCHMSA-N -1 0 482.558 3.906 40 0 JHABRM COc1ccc2cc(S(=O)(=O)[N-]c3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc2c1 ZINC000225064037 569972991 /nfs/dbraw/zinc/97/29/91/569972991.db2.gz ACMMINGIKRIGON-UHFFFAOYSA-N -1 0 490.603 3.832 40 0 JHABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)c(Cl)c1Cl ZINC000408616237 569975383 /nfs/dbraw/zinc/97/53/83/569975383.db2.gz FGESVLZEBKRDJN-GFCCVEGCSA-N -1 0 459.351 3.712 40 0 JHABRM Cc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000225168125 569979676 /nfs/dbraw/zinc/97/96/76/569979676.db2.gz GAQYXFLRDVTVJO-UHFFFAOYSA-N -1 0 487.390 3.763 40 0 JHABRM CCCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000225197581 569981843 /nfs/dbraw/zinc/98/18/43/569981843.db2.gz CVKSNEPPSUSCAU-UHFFFAOYSA-N -1 0 480.999 3.754 40 0 JHABRM CCCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000225197636 569981846 /nfs/dbraw/zinc/98/18/46/569981846.db2.gz CELOHVIONQVLQO-UHFFFAOYSA-N -1 0 480.999 3.754 40 0 JHABRM O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408630915 569982619 /nfs/dbraw/zinc/98/26/19/569982619.db2.gz XXVFIFNZIOAKGL-GOSISDBHSA-N -1 0 479.558 3.649 40 0 JHABRM Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2COc3ccccc3O2)ccc1C ZINC000225250677 569985766 /nfs/dbraw/zinc/98/57/66/569985766.db2.gz FFCXDOWQNLEKMN-LJQANCHMSA-N -1 0 452.532 3.674 40 0 JHABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000408692993 570015781 /nfs/dbraw/zinc/01/57/81/570015781.db2.gz ALAPRAZSUOHQJD-QGZVFWFLSA-N -1 0 473.595 3.650 40 0 JHABRM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1F ZINC000408694034 570016683 /nfs/dbraw/zinc/01/66/83/570016683.db2.gz HMATZMDYFUVYRP-UHFFFAOYSA-N -1 0 480.539 3.753 40 0 JHABRM O=C([O-])CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 ZINC000408748326 570033216 /nfs/dbraw/zinc/03/32/16/570033216.db2.gz BYCMVSJMIZEXEO-UHFFFAOYSA-N -1 0 471.560 3.588 40 0 JHABRM Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1 ZINC000408961584 570086170 /nfs/dbraw/zinc/08/61/70/570086170.db2.gz NMWICZVUUXEGNY-NDENLUEZSA-N -1 0 459.458 3.793 40 0 JHABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@@H]2Oc3ccc(Cl)cc3NC2=O)cc1 ZINC000408971856 570088949 /nfs/dbraw/zinc/08/89/49/570088949.db2.gz RBLWECSCXTWHTD-NRFANRHFSA-N -1 0 467.909 3.994 40 0 JHABRM Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c([C@@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028049 570106775 /nfs/dbraw/zinc/10/67/75/570106775.db2.gz QHDGQVUNQLRUOI-UPVQGACJSA-N -1 0 459.498 3.640 40 0 JHABRM CCc1cc2c(cc1O[C@@H](C)C(=O)N[C@H](CCSC)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027978 570106780 /nfs/dbraw/zinc/10/67/80/570106780.db2.gz MLBYCWCPZYLYOE-SUMWQHHRSA-N -1 0 490.603 3.877 40 0 JHABRM CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)N(C)C2=S)cc1 ZINC000409042548 570107829 /nfs/dbraw/zinc/10/78/29/570107829.db2.gz YHRHAQQBDAQASV-YVLHZVERSA-N -1 0 476.938 3.815 40 0 JHABRM Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccccc1)CC(=O)[O-] ZINC000257205377 570109418 /nfs/dbraw/zinc/10/94/18/570109418.db2.gz AYSZKRFGSVDOGS-UHFFFAOYSA-N -1 0 482.581 3.669 40 0 JHABRM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C1=O ZINC000409068265 570117280 /nfs/dbraw/zinc/11/72/80/570117280.db2.gz IHAMDMPDJNRTGW-HXJASHHUSA-N -1 0 464.499 3.986 40 0 JHABRM COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2c(OC)cccc2C(=O)[O-])c1 ZINC000257253982 570124393 /nfs/dbraw/zinc/12/43/93/570124393.db2.gz KBCKTIDQSIARKW-UHFFFAOYSA-N -1 0 479.485 3.739 40 0 JHABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409101057 570128436 /nfs/dbraw/zinc/12/84/36/570128436.db2.gz PDIVYBLRKFPRCC-LZYBPNLTSA-N -1 0 493.285 3.543 40 0 JHABRM CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(CC(=O)Nc4ccccc4C(=O)[O-])[C@@H]3C[C@H]21 ZINC000257269009 570129278 /nfs/dbraw/zinc/12/92/78/570129278.db2.gz MOEFHCIOUQJXJU-XLRKYUMYSA-N -1 0 466.534 3.811 40 0 JHABRM CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CC[N@H+](Cc4ccccc4OCC(=O)[O-])C[C@H]3C[C@@H]21 ZINC000257272308 570130260 /nfs/dbraw/zinc/13/02/60/570130260.db2.gz NBXICJYUOAOVKG-XICBGYMWSA-N -1 0 453.535 3.995 40 0 JHABRM 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569980318 /nfs/dbraw/zinc/98/03/18/569980318.db2.gz YYOLJCHPDOTSDL-UHFFFAOYSA-N -1 0 465.560 3.885 40 0 JHABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408632242 569983602 /nfs/dbraw/zinc/98/36/02/569983602.db2.gz ICLQHNAPJGCTMZ-LSCVHKIXSA-N -1 0 473.507 3.733 40 0 JHABRM CCOC(=O)c1cnc(NC(=S)N[C@@H](CC(=O)[O-])c2ccc(Cl)cc2Cl)nc1C ZINC000225226142 569983874 /nfs/dbraw/zinc/98/38/74/569983874.db2.gz FRKDAZOHYJQFKR-AWEZNQCLSA-N -1 0 457.339 3.771 40 0 JHABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@H](CC(=O)[O-])c1ccc(Cl)cc1 ZINC000225230782 569984367 /nfs/dbraw/zinc/98/43/67/569984367.db2.gz IJJCPNLTEWKQJV-QGZVFWFLSA-N -1 0 498.026 3.636 40 0 JHABRM CSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1 ZINC000225351186 569992301 /nfs/dbraw/zinc/99/23/01/569992301.db2.gz NLTMAKCPDGYACB-UHFFFAOYSA-N -1 0 458.656 3.655 40 0 JHABRM C[C@@H]1Cc2ccccc2N1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225373467 569993644 /nfs/dbraw/zinc/99/36/44/569993644.db2.gz 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COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000408912760 570073685 /nfs/dbraw/zinc/07/36/85/570073685.db2.gz RIBSSPOXBYZNLM-UHFFFAOYSA-N -1 0 462.549 3.614 40 0 JHABRM O=C([O-])CCc1ccc(-c2ccccc2)n1NC(=O)C[C@H]1Oc2ccc(Cl)cc2NC1=O ZINC000408972262 570088866 /nfs/dbraw/zinc/08/88/66/570088866.db2.gz QJWVQULSMGRTHS-HXUWFJFHSA-N -1 0 453.882 3.686 40 0 JHABRM CCc1cc2c(cc1O[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)occ(-c1nc(C)cs1)c2=O ZINC000256028201 570106751 /nfs/dbraw/zinc/10/67/51/570106751.db2.gz YJEIAORYPLLPBE-DJJJIMSYSA-N -1 0 458.536 3.780 40 0 JHABRM CCc1cc2c(cc1O[C@H](C)C(=O)N[C@H](CCSC)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027975 570106790 /nfs/dbraw/zinc/10/67/90/570106790.db2.gz MLBYCWCPZYLYOE-CXAGYDPISA-N -1 0 490.603 3.877 40 0 JHABRM COc1ccc(CCN(CC(=O)[O-])C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(OC(C)C)c3)CC2)cc1 ZINC000257235623 570118740 /nfs/dbraw/zinc/11/87/40/570118740.db2.gz GYRJWYLYMPOFPY-NYMACZPPSA-N -1 0 498.620 3.970 40 0 JHABRM Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)cc(Cl)c3[O-])C2=O)c1 ZINC000409100271 570128121 /nfs/dbraw/zinc/12/81/21/570128121.db2.gz VVXFRTIFWJMWTA-CHHVJCJISA-N -1 0 464.703 3.648 40 0 JHABRM O=C([O-])CN(Cc1cc(F)cc(F)c1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257266381 570128371 /nfs/dbraw/zinc/12/83/71/570128371.db2.gz MCTHAXFORSXWGQ-NQERJWCQSA-N -1 0 450.457 3.549 40 0 JHABRM O=C([O-])CN(CCc1ccc(Cl)cc1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257276096 570131517 /nfs/dbraw/zinc/13/15/17/570131517.db2.gz NSIGCDLVMFVPDA-WTNAPCKOSA-N -1 0 462.949 3.967 40 0 JHABRM Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)[O-])Cc1ccc(F)cc1 ZINC000257331962 570148185 /nfs/dbraw/zinc/14/81/85/570148185.db2.gz XVCGQKJBKLAWPB-UHFFFAOYSA-N -1 0 486.544 3.766 40 0 JHABRM CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000409148935 570148425 /nfs/dbraw/zinc/14/84/25/570148425.db2.gz USMLVYPVTFDWAV-HNNXBMFYSA-N -1 0 467.551 3.526 40 0 JHABRM CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000257338877 570150158 /nfs/dbraw/zinc/15/01/58/570150158.db2.gz YZGMBXSPHSPBEG-UHFFFAOYSA-N -1 0 472.998 3.880 40 0 JHABRM O=C([O-])COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000409167089 570153670 /nfs/dbraw/zinc/15/36/70/570153670.db2.gz JHKPRNUYCGJNDE-RIYZIHGNSA-N -1 0 451.660 3.663 40 0 JHABRM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)N1 ZINC000409186696 570160672 /nfs/dbraw/zinc/16/06/72/570160672.db2.gz GOPZJOMCQSSWKD-VIZOYTHASA-N -1 0 452.102 3.971 40 0 JHABRM COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409233136 570178558 /nfs/dbraw/zinc/17/85/58/570178558.db2.gz QUDUCFPONAJQAX-GZQZNAIASA-N -1 0 484.530 3.839 40 0 JHABRM O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccncc2)n1 ZINC000328965939 570179708 /nfs/dbraw/zinc/17/97/08/570179708.db2.gz CGPZWGYWABYVGT-UHFFFAOYSA-N -1 0 457.334 3.660 40 0 JHABRM O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000328978777 570180414 /nfs/dbraw/zinc/18/04/14/570180414.db2.gz GAWXERSUQSMGSA-UHFFFAOYSA-N -1 0 457.334 3.660 40 0 JHABRM COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409240370 570181685 /nfs/dbraw/zinc/18/16/85/570181685.db2.gz GWQBTCJEWUZUCA-VUQQOUJSSA-N -1 0 484.530 3.839 40 0 JHABRM O=c1[nH]c(-c2cc(I)cc(I)c2[O-])nc2ccccc12 ZINC000409272665 570189446 /nfs/dbraw/zinc/18/94/46/570189446.db2.gz RJLMOQJWOVFVPH-UHFFFAOYSA-N -1 0 490.038 3.917 40 0 JHABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)c(C)c1 ZINC000408548119 570194043 /nfs/dbraw/zinc/19/40/43/570194043.db2.gz PLUARIKJWBURBM-UHFFFAOYSA-N -1 0 473.576 3.728 40 0 JHABRM CC(C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000008742970 519797489 /nfs/dbraw/zinc/79/74/89/519797489.db2.gz GTBYYVAKXYVRHX-KSEOMHKRSA-N -1 0 480.565 3.666 40 0 JHABRM CC(C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000008742971 519797503 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/nfs/dbraw/zinc/16/57/46/570165746.db2.gz QDNXQNJOQKDBDL-ODLFYWEKSA-N -1 0 484.530 3.841 40 0 JHABRM CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)[O-] ZINC000409207845 570167823 /nfs/dbraw/zinc/16/78/23/570167823.db2.gz BEGWESGZDMGGTR-WQRHYEAKSA-N -1 0 470.503 3.532 40 0 JHABRM COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000409247473 570184834 /nfs/dbraw/zinc/18/48/34/570184834.db2.gz HOQMCYGFFJFYNB-KPKJPENVSA-N -1 0 464.721 3.639 40 0 JHABRM O=C(OC1=C([O-])N(c2ccccc2Br)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409297500 570195853 /nfs/dbraw/zinc/19/58/53/570195853.db2.gz LJLWBBLAJMZDNV-BGYRXZFFSA-N -1 0 494.297 3.774 40 0 JHABRM