smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C(=O)N/N=C/c1cc(C)n(-c2ccccc2C(=O)[O-])c1C ZINC000006962371 856388934 /nfs/dbraw/zinc/38/89/34/856388934.db2.gz WQWDMICAXBRGQS-YDZHTSKRSA-N -1 0 391.427 3.565 40 0 GHABRM Cc1cc(/C=N/NC(=O)c2ccc(F)cc2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000006962321 856389420 /nfs/dbraw/zinc/38/94/20/856389420.db2.gz GZLXYLIRCSILGE-FSJBWODESA-N -1 0 379.391 3.695 40 0 GHABRM O=C1[N-]C(=O)C(=Cc2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N1 ZINC000007099556 856391810 /nfs/dbraw/zinc/39/18/10/856391810.db2.gz FJNSAWVTCTXSMO-UHFFFAOYSA-N -1 0 395.418 3.592 40 0 GHABRM CCOc1cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])ccc1OC(C)C ZINC000213406217 856457546 /nfs/dbraw/zinc/45/75/46/856457546.db2.gz HLGNBEYCIVLICZ-GDNBJRDFSA-N -1 0 377.466 3.771 40 0 GHABRM COc1cc(/C=C/C(=O)N[C@H](C)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000062715133 856819996 /nfs/dbraw/zinc/81/99/96/856819996.db2.gz MJSMKWTVQMQFRC-BCRSCGJKSA-N -1 0 389.835 3.530 40 0 GHABRM Cc1cc(=O)[nH]c2cc(Cl)c(S(=O)(=O)[N-]c3cccc(Cl)c3)cc12 ZINC000217428857 893570923 /nfs/dbraw/zinc/57/09/23/893570923.db2.gz AFBJFLPWOFWBOG-UHFFFAOYSA-N -1 0 383.256 3.944 40 0 GHABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 ZINC000002486670 203946694 /nfs/dbraw/zinc/94/66/94/203946694.db2.gz VRJYAOSQBPBCPN-HTEOGMQZSA-N -1 0 380.878 3.986 40 0 GHABRM O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000005749928 204149858 /nfs/dbraw/zinc/14/98/58/204149858.db2.gz OKMNXLQDCVHSOM-ZHACJKMWSA-N -1 0 376.368 3.882 40 0 GHABRM O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCCO1 ZINC000038580523 204840193 /nfs/dbraw/zinc/84/01/93/204840193.db2.gz QGLXCNZRLUIODN-PMACEKPBSA-N -1 0 381.428 3.547 40 0 GHABRM COc1cc(-c2ncc(C(=O)[O-])c(Nc3ccccc3)n2)cc(OC)c1OC ZINC000049469673 205128726 /nfs/dbraw/zinc/12/87/26/205128726.db2.gz OCBDAEPNDFPVGZ-UHFFFAOYSA-N -1 0 381.388 3.611 40 0 GHABRM Cc1cc(Br)c(S(=O)(=O)[N-]c2cccc(O)c2)cc1Cl ZINC000054363175 205139621 /nfs/dbraw/zinc/13/96/21/205139621.db2.gz QXPXWBOLFPPSPN-UHFFFAOYSA-N -1 0 376.659 3.917 40 0 GHABRM O=C(NCC1CCCCC1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000068324574 205271728 /nfs/dbraw/zinc/27/17/28/205271728.db2.gz WYEWMJLEANBAKS-UHFFFAOYSA-N -1 0 378.519 3.859 40 0 GHABRM CC(C)(C)C1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(F)cc1F ZINC000071980531 205302262 /nfs/dbraw/zinc/30/22/62/205302262.db2.gz AEEDVLPAIPQWLG-WCKOCXJASA-N -1 0 381.419 3.823 40 0 GHABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C(C)C)cc2)cc1Cl ZINC000224949469 206030836 /nfs/dbraw/zinc/03/08/36/206030836.db2.gz NWHSAVBMFNHRMK-UHFFFAOYSA-N -1 0 397.880 3.752 40 0 GHABRM Cc1ccc(O[C@H](Cc2ccc(I)cc2)C(=O)[O-])cc1 ZINC000225067624 206036103 /nfs/dbraw/zinc/03/61/03/206036103.db2.gz HJFXQSQPPRCQLT-OAHLLOKOSA-N -1 0 382.197 3.674 40 0 GHABRM CCCn1c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2sc1=O ZINC000225723601 206070438 /nfs/dbraw/zinc/07/04/38/206070438.db2.gz XRLVZVDZVRCVMA-UHFFFAOYSA-N -1 0 392.502 3.591 40 0 GHABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCC(C)C ZINC000225664107 206064324 /nfs/dbraw/zinc/06/43/24/206064324.db2.gz OWGFDRVWOVRZNY-UHFFFAOYSA-N -1 0 396.896 3.535 40 0 GHABRM Cc1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257206845 206160150 /nfs/dbraw/zinc/16/01/50/206160150.db2.gz BFCLIMVEUQAGIV-NRFANRHFSA-N -1 0 378.428 3.922 40 0 GHABRM COc1ccc(C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1 ZINC000408945804 533351349 /nfs/dbraw/zinc/35/13/49/533351349.db2.gz LPPHTVYFODPVEJ-UHFFFAOYSA-N -1 0 382.391 3.704 40 0 GHABRM O=C([O-])c1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1 ZINC000408569287 534544291 /nfs/dbraw/zinc/54/42/91/534544291.db2.gz MUCSGOBJCSRUMR-UHFFFAOYSA-N -1 0 375.471 3.881 40 0 GHABRM Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1[O-] ZINC000408628431 534825580 /nfs/dbraw/zinc/82/55/80/534825580.db2.gz SYFWVCVBPNIDAT-UHFFFAOYSA-N -1 0 385.272 3.899 40 0 GHABRM CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000409141859 529186752 /nfs/dbraw/zinc/18/67/52/529186752.db2.gz KKGRKQCEKSFIEW-PBJWJZLWSA-N -1 0 399.852 3.647 40 0 GHABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1O ZINC000020152087 570244634 /nfs/dbraw/zinc/24/46/34/570244634.db2.gz GFGXLTCKAOWNON-UHFFFAOYSA-N -1 0 385.228 3.524 40 0 GHABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)ccc1F ZINC000020957060 570285668 /nfs/dbraw/zinc/28/56/68/570285668.db2.gz LPXYQWUMJWMEIV-UHFFFAOYSA-N -1 0 398.459 3.865 40 0 GHABRM Cc1nc(Nc2cccc(C(F)(F)F)c2)cc(N2CCC[C@@H](C(=O)[O-])C2)n1 ZINC000217362038 570315088 /nfs/dbraw/zinc/31/50/88/570315088.db2.gz MAEHRBYJUKZIBG-GFCCVEGCSA-N -1 0 380.370 3.848 40 0 GHABRM CCCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CCCCCC1 ZINC000217452395 570316224 /nfs/dbraw/zinc/31/62/24/570316224.db2.gz AECXOZIVNLJLGP-UHFFFAOYSA-N -1 0 382.526 3.988 40 0 GHABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCC1=CCCCC1 ZINC000217453328 570316301 /nfs/dbraw/zinc/31/63/01/570316301.db2.gz FHJMXOBTORQMJM-CQSZACIVSA-N -1 0 380.510 3.764 40 0 GHABRM CC(C)(C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)[O-])c1 ZINC000217564324 570318002 /nfs/dbraw/zinc/31/80/02/570318002.db2.gz BCFDWYYZCSQOBX-UHFFFAOYSA-N -1 0 380.510 3.764 40 0 GHABRM Cc1cccc(C)c1N(CC(=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113881997 570334567 /nfs/dbraw/zinc/33/45/67/570334567.db2.gz UUQDQULTDVUVTP-UHFFFAOYSA-N -1 0 388.272 3.890 40 0 GHABRM C[C@H](CC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000118914663 570366575 /nfs/dbraw/zinc/36/65/75/570366575.db2.gz KFMBVCVREUOCAU-OABVHFJBSA-N -1 0 376.537 3.864 40 0 GHABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000222501698 570413026 /nfs/dbraw/zinc/41/30/26/570413026.db2.gz YUQNJZJASIQUIZ-YUVXSKOASA-N -1 0 375.468 3.848 40 0 GHABRM C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3nccs3)ccc2N1C(=O)c1ccccc1 ZINC000223269441 570454815 /nfs/dbraw/zinc/45/48/15/570454815.db2.gz JNSORBSULNTCLG-CYBMUJFWSA-N -1 0 399.497 3.535 40 0 GHABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3OC(C)C)ccc21 ZINC000223335518 570459547 /nfs/dbraw/zinc/45/95/47/570459547.db2.gz RTTWILMDRRROEJ-UHFFFAOYSA-N -1 0 388.489 3.574 40 0 GHABRM O=C([O-])[C@H](NC(=O)OCc1ccccc1)c1ccc(Br)cc1F ZINC000039957098 570859403 /nfs/dbraw/zinc/85/94/03/570859403.db2.gz SYLWVKXCZRWZDX-CQSZACIVSA-N -1 0 382.185 3.640 40 0 GHABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000006656768 570938326 /nfs/dbraw/zinc/93/83/26/570938326.db2.gz SLPGPUKMEUBCNQ-UHFFFAOYSA-N -1 0 378.837 3.564 40 0 GHABRM CCCc1cc(-c2cc(=O)n3[n-]cc(C(=O)Nc4ccc(C)cc4)c3n2)no1 ZINC000019525430 570996834 /nfs/dbraw/zinc/99/68/34/570996834.db2.gz AJSNLCOPWTUUJA-UHFFFAOYSA-N -1 0 377.404 3.603 40 0 GHABRM CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000006655059 856383879 /nfs/dbraw/zinc/38/38/79/856383879.db2.gz ITXAIDUFKANNBO-MDWZMJQESA-N -1 0 399.852 3.648 40 0 GHABRM CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1C(=O)[O-] ZINC000006963946 856389450 /nfs/dbraw/zinc/38/94/50/856389450.db2.gz XAJRITZQZGDNCL-UHFFFAOYSA-N -1 0 382.412 3.912 40 0 GHABRM CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000007928190 856396745 /nfs/dbraw/zinc/39/67/45/856396745.db2.gz HSIOYZIOWCKUJS-KRWDZBQOSA-N -1 0 380.444 3.501 40 0 GHABRM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1Cl ZINC000008477372 856406928 /nfs/dbraw/zinc/40/69/28/856406928.db2.gz JRRUJVOEWUCQPA-XBUHWIKASA-N -1 0 390.867 3.922 40 0 GHABRM C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2ccc(C)cc2)cc1)C(=O)[O-] ZINC000211514905 856456254 /nfs/dbraw/zinc/45/62/54/856456254.db2.gz OGKHANWLYVWKJU-SDNWHVSQSA-N -1 0 384.457 3.695 40 0 GHABRM Cc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226352901 231036965 /nfs/dbraw/zinc/03/69/65/231036965.db2.gz LFVSXBBJWMYAGR-UHFFFAOYSA-N -1 0 375.377 3.893 40 0 GHABRM CCOc1ccc2nc([N-]S(=O)(=O)c3cc(C)ccc3OC)sc2c1 ZINC000007422624 204240989 /nfs/dbraw/zinc/24/09/89/204240989.db2.gz XZVZYZFLPRSQKM-UHFFFAOYSA-N -1 0 378.475 3.813 40 0 GHABRM CCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(CCOC)CCC3)s1 ZINC000035588240 204263475 /nfs/dbraw/zinc/26/34/75/204263475.db2.gz ZTRFXCYOGPTRCO-UHFFFAOYSA-N -1 0 380.535 3.510 40 0 GHABRM COc1cccc(-c2nnc(SCC(=O)[O-])n2-c2ccc(Cl)cc2)c1 ZINC000016789132 204601365 /nfs/dbraw/zinc/60/13/65/204601365.db2.gz HTCFATXHTMRHOX-UHFFFAOYSA-N -1 0 375.837 3.773 40 0 GHABRM Cc1nnc([N-]c2cc([C@@H]3CCCN3C(=O)c3ccccc3)nc(C)n2)s1 ZINC000072360191 205333974 /nfs/dbraw/zinc/33/39/74/205333974.db2.gz LGSQOKSKABQMSC-INIZCTEOSA-N -1 0 380.477 3.666 40 0 GHABRM COCc1[n-]n2c(nc(-c3ccc(C)nc3)cc2=O)c1-c1ccc(OC)cc1 ZINC000072391440 205341919 /nfs/dbraw/zinc/34/19/19/205341919.db2.gz XOZWEQQVHMJZSU-UHFFFAOYSA-N -1 0 376.416 3.627 40 0 GHABRM O=C([O-])c1ccc(N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 ZINC000072414138 205346528 /nfs/dbraw/zinc/34/65/28/205346528.db2.gz STEFBMFWSVVXDX-OAHLLOKOSA-N -1 0 387.650 3.923 40 0 GHABRM COc1cc(S(=O)(=O)[N-]c2nc3ccc(C)cc3s2)c(OC)cc1C ZINC000072414496 205347229 /nfs/dbraw/zinc/34/72/29/205347229.db2.gz CQVUPOFZMDIHSJ-UHFFFAOYSA-N -1 0 378.475 3.731 40 0 GHABRM COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1C(=O)[O-] ZINC000005879849 205817448 /nfs/dbraw/zinc/81/74/48/205817448.db2.gz JUJCWNOWURQWOV-UHFFFAOYSA-N -1 0 380.425 3.673 40 0 GHABRM CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000222798713 205987647 /nfs/dbraw/zinc/98/76/47/205987647.db2.gz CZQNMIVJSSWFJR-OALUTQOASA-N -1 0 392.484 3.563 40 0 GHABRM CSc1ccc(S(=O)(=O)[N-]c2nnc(SCC(C)C)s2)cc1 ZINC000223501561 206001955 /nfs/dbraw/zinc/00/19/55/206001955.db2.gz MDNIRADIGHYBFF-UHFFFAOYSA-N -1 0 375.566 3.809 40 0 GHABRM Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c(I)c1 ZINC000225023729 206033680 /nfs/dbraw/zinc/03/36/80/206033680.db2.gz FRDOYEXRECYERW-UHFFFAOYSA-N -1 0 381.169 3.550 40 0 GHABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000225263096 206041652 /nfs/dbraw/zinc/04/16/52/206041652.db2.gz UMJZBCUVYMZIRB-UHFFFAOYSA-N -1 0 399.856 3.807 40 0 GHABRM O=S(=O)(Cc1ccccc1)[N-]c1nnc(SCc2ccccc2)s1 ZINC000225384466 206046191 /nfs/dbraw/zinc/04/61/91/206046191.db2.gz LNDIGTWLKCKBBW-UHFFFAOYSA-N -1 0 377.516 3.772 40 0 GHABRM CC[C@@H](O)Cn1nc(-c2cc(CC(=O)[O-])ccc2OC)cc1-c1ccc(F)cc1 ZINC000257234705 206164747 /nfs/dbraw/zinc/16/47/47/206164747.db2.gz GUTUQIRPABUXBY-QGZVFWFLSA-N -1 0 398.434 3.763 40 0 GHABRM CC(C)(C)C(=O)N1CCC[C@@H](Cc2cc(-c3cccc(C(=O)[O-])c3)ncn2)C1 ZINC000257330871 206179283 /nfs/dbraw/zinc/17/92/83/206179283.db2.gz XQJDSWOVTJJVDT-HNNXBMFYSA-N -1 0 381.476 3.669 40 0 GHABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000408712915 533407264 /nfs/dbraw/zinc/40/72/64/533407264.db2.gz BELJZYWOKYUCIL-UHFFFAOYSA-N -1 0 377.853 3.848 40 0 GHABRM O=C([O-])c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1N1CCCCC1 ZINC000217587336 136203391 /nfs/dbraw/zinc/20/33/91/136203391.db2.gz VDOWXQCKRMWOBU-UHFFFAOYSA-N -1 0 392.521 3.544 40 0 GHABRM O=C([O-])C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1Cc1nc2ccccc2[nH]1 ZINC000514289518 560032473 /nfs/dbraw/zinc/03/24/73/560032473.db2.gz NBUYVEFRBRYFMP-HOTGVXAUSA-N -1 0 398.507 3.561 40 0 biogenic,in-vitro GHABRM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)cc2o1 ZINC000019936437 570231697 /nfs/dbraw/zinc/23/16/97/570231697.db2.gz RKIFLBNGRKMZES-UHFFFAOYSA-N -1 0 382.397 3.714 40 0 GHABRM COC(=O)c1cc2cc([N-]S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 ZINC000020029838 570235788 /nfs/dbraw/zinc/23/57/88/570235788.db2.gz CWODKMSQMGUYGJ-UHFFFAOYSA-N -1 0 391.470 3.806 40 0 GHABRM COc1c(C)cc(Br)cc1C(=O)Nc1ccc(CC(=O)[O-])cc1 ZINC000020143110 570243378 /nfs/dbraw/zinc/24/33/78/570243378.db2.gz GTRHNWJYBZHAJU-UHFFFAOYSA-N -1 0 378.222 3.646 40 0 GHABRM CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000020144802 570243662 /nfs/dbraw/zinc/24/36/62/570243662.db2.gz QSZPYWOGGPHJPU-UHFFFAOYSA-N -1 0 394.221 3.649 40 0 GHABRM CC(C)CNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCC1=CCCCC1 ZINC000217453226 570316258 /nfs/dbraw/zinc/31/62/58/570316258.db2.gz JFIIXKLCVFUBAB-UHFFFAOYSA-N -1 0 380.510 3.622 40 0 GHABRM CCC[C@H](C)Nc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(=O)[O-] ZINC000217584310 570318584 /nfs/dbraw/zinc/31/85/84/570318584.db2.gz OISZVAYRXXNQNF-AWEZNQCLSA-N -1 0 382.526 3.986 40 0 GHABRM O=C([O-])CCC/C=C\C[C@@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(=O)CCc1ccccc1 ZINC000027645653 570438049 /nfs/dbraw/zinc/43/80/49/570438049.db2.gz IVWSNJIJCYOMAL-OHBFSBRXSA-N -1 0 384.472 3.984 40 0 in-vitro GHABRM CC[C@@H](NC(=O)c1ccccc1[N-]S(C)(=O)=O)c1ccc2c(c1)CCCC2 ZINC000223054337 570440333 /nfs/dbraw/zinc/44/03/33/570440333.db2.gz ALMSFXRISISYTD-LJQANCHMSA-N -1 0 386.517 3.818 40 0 GHABRM CCCCc1ccc([N-]S(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cc1 ZINC000223329153 570459192 /nfs/dbraw/zinc/45/91/92/570459192.db2.gz XYHKHBDEZYPCCB-UHFFFAOYSA-N -1 0 380.853 3.918 40 0 GHABRM Cc1cc(C)c([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c(C)c1 ZINC000223348540 570460919 /nfs/dbraw/zinc/46/09/19/570460919.db2.gz CZJORDYADOSLPB-UHFFFAOYSA-N -1 0 380.853 3.511 40 0 GHABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cccc(Br)c1 ZINC000005897357 570500686 /nfs/dbraw/zinc/50/06/86/570500686.db2.gz GCSJCXKMDBRRTA-UHFFFAOYSA-N -1 0 393.262 3.583 40 0 GHABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)/C=C/c1ccco1 ZINC000006251507 570740001 /nfs/dbraw/zinc/74/00/01/570740001.db2.gz GAFLTQZLIGWWCS-ONEGZZNKSA-N -1 0 385.228 3.811 40 0 GHABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000007402496 570758612 /nfs/dbraw/zinc/75/86/12/570758612.db2.gz LAXVDNUGSJENOY-UHFFFAOYSA-N -1 0 376.659 3.912 40 0 GHABRM Cc1nc(=O)c2nsc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2[n-]1 ZINC000013564080 570852436 /nfs/dbraw/zinc/85/24/36/570852436.db2.gz HVWFEZCMMQVGOK-UHFFFAOYSA-N -1 0 392.440 3.932 40 0 GHABRM O=C1O[C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2ccccc21 ZINC000016524553 570927506 /nfs/dbraw/zinc/92/75/06/570927506.db2.gz LLXRRTYZJGQISN-CQSZACIVSA-N -1 0 386.816 3.514 40 0 GHABRM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000020258805 570933702 /nfs/dbraw/zinc/93/37/02/570933702.db2.gz QIZNWBIQFOCSMV-UHFFFAOYSA-N -1 0 399.255 3.827 40 0 GHABRM CCOC(=O)c1c([N-]c2nc3nonc3nc2Cl)sc2c1CCCC2 ZINC000003012984 862109224 /nfs/dbraw/zinc/10/92/24/862109224.db2.gz IMTAIAREMZETNM-UHFFFAOYSA-N -1 0 379.829 3.527 40 0 GHABRM CCCc1nc(SC(=Cc2cc(C)n(-c3cccnc3)c2C)C(=O)[O-])n[nH]1 ZINC000007342289 856391747 /nfs/dbraw/zinc/39/17/47/856391747.db2.gz WTILEEKEJCNSLW-YBEGLDIGSA-N -1 0 383.477 3.778 40 0 GHABRM O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000007495225 856393157 /nfs/dbraw/zinc/39/31/57/856393157.db2.gz FSJZVJQHSRNVHM-SFQUDFHCSA-N -1 0 383.835 3.535 40 0 GHABRM O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 ZINC000007881999 856395875 /nfs/dbraw/zinc/39/58/75/856395875.db2.gz QTDFELTUUSBFLH-LLVKDONJSA-N -1 0 393.226 3.683 40 0 GHABRM Cc1nnc(SCc2ccc(Br)cc2Br)[n-]c1=O ZINC000033654943 856438282 /nfs/dbraw/zinc/43/82/82/856438282.db2.gz LVBKGKVUUAYWPW-UHFFFAOYSA-N -1 0 391.088 3.703 40 0 GHABRM CCCCC(C)(C)[C@H](O)/C=C\[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000167059612 856454484 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CCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])c(Cl)c2)c1 ZINC000020177722 205917250 /nfs/dbraw/zinc/91/72/50/205917250.db2.gz KGYRUKBKBBSSOV-UHFFFAOYSA-N -1 0 378.837 3.564 40 0 GHABRM CCC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccccc1 ZINC000217484460 205937452 /nfs/dbraw/zinc/93/74/52/205937452.db2.gz KLGNCAMMBJQWDK-HNNXBMFYSA-N -1 0 390.505 3.506 40 0 GHABRM CC(C)CSc1nnc([N-]S(=O)(=O)Cc2ccccc2Cl)s1 ZINC000223594908 206003073 /nfs/dbraw/zinc/00/30/73/206003073.db2.gz JMMVNMQVIWBFAX-UHFFFAOYSA-N -1 0 377.944 3.882 40 0 GHABRM CCSc1nnc([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1 ZINC000223968209 206010886 /nfs/dbraw/zinc/01/08/86/206010886.db2.gz MMVYKVLTKMLHLH-UHFFFAOYSA-N -1 0 384.335 3.899 40 0 GHABRM COc1ccc(-c2nnc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)s2)cc1 ZINC000225005650 206032534 /nfs/dbraw/zinc/03/25/34/206032534.db2.gz LBRPNUGPUUFYGT-UHFFFAOYSA-N -1 0 395.893 3.809 40 0 GHABRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccc(Cl)cc3s2)cc1 ZINC000028304730 206041933 /nfs/dbraw/zinc/04/19/33/206041933.db2.gz LPSYEZRHIWNVCW-UHFFFAOYSA-N -1 0 381.866 3.709 40 0 GHABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC(C)C)ccc2c1 ZINC000225710048 206069853 /nfs/dbraw/zinc/06/98/53/206069853.db2.gz NEVXDXPZEBOTOI-UHFFFAOYSA-N -1 0 398.484 3.787 40 0 GHABRM COc1ccccc1C(=O)NC(=S)Nc1c(Cl)cc(C(=O)[O-])cc1Cl ZINC000059843157 206102622 /nfs/dbraw/zinc/10/26/22/206102622.db2.gz KTSSFCMDYCQCPM-UHFFFAOYSA-N -1 0 399.255 3.827 40 0 GHABRM CC[C@H](O)Cn1nc(-c2cc(C(=O)[O-])ccc2OC)cc1-c1cccc(F)c1 ZINC000257224410 206162866 /nfs/dbraw/zinc/16/28/66/206162866.db2.gz FBSFTLLHFKIUNJ-INIZCTEOSA-N -1 0 384.407 3.834 40 0 GHABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(SC)cc2)sc2c1CCC2 ZINC000408615615 528132355 /nfs/dbraw/zinc/13/23/55/528132355.db2.gz RGRANXKCWUHNNE-UHFFFAOYSA-N -1 0 397.543 3.936 40 0 GHABRM CCC(CC)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3cc(F)ccc3[nH]2)C1 ZINC000514289740 560031739 /nfs/dbraw/zinc/03/17/39/560031739.db2.gz ZTZCIDFCZUBYQI-GJZGRUSLSA-N -1 0 389.471 3.620 40 0 biogenic,in-vitro GHABRM 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570318422 /nfs/dbraw/zinc/31/84/22/570318422.db2.gz OYSWMJKNIVSBON-UHFFFAOYSA-N -1 0 380.510 3.766 40 0 GHABRM CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1OCC ZINC000007927782 570432485 /nfs/dbraw/zinc/43/24/85/570432485.db2.gz OVQKPVARFHORNZ-UHFFFAOYSA-N -1 0 385.869 3.947 40 0 GHABRM Cc1ccccc1-c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)n[nH]1 ZINC000223252272 570453153 /nfs/dbraw/zinc/45/31/53/570453153.db2.gz JHNMCDJEQJFUMC-UHFFFAOYSA-N -1 0 392.278 3.948 40 0 GHABRM CCOC(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(Cl)ccc2OC)c1 ZINC000223684281 570478785 /nfs/dbraw/zinc/47/87/85/570478785.db2.gz HMQVIMLXOOKEBQ-UHFFFAOYSA-N -1 0 383.853 3.635 40 0 GHABRM COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000030860421 570499320 /nfs/dbraw/zinc/49/93/20/570499320.db2.gz SGBAGVJXWLVYFB-LJQANCHMSA-N -1 0 390.505 3.584 40 0 GHABRM COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000006200170 570739002 /nfs/dbraw/zinc/73/90/02/570739002.db2.gz IVDWQORAZAQBEV-UHFFFAOYSA-N -1 0 399.255 3.827 40 0 GHABRM COc1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)[O-])c(OC)c1 ZINC000013049873 570743609 /nfs/dbraw/zinc/74/36/09/570743609.db2.gz PKKUWICTRKFZFX-UHFFFAOYSA-N -1 0 381.384 3.573 40 0 GHABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1SC ZINC000007056696 570755827 /nfs/dbraw/zinc/75/58/27/570755827.db2.gz CWPVCNSPEIIQHS-UHFFFAOYSA-N -1 0 388.308 3.980 40 0 GHABRM Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)[n-]c2=O)cc1 ZINC000016777040 570909751 /nfs/dbraw/zinc/90/97/51/570909751.db2.gz FJGPZLPAGIHTDN-UHFFFAOYSA-N -1 0 386.864 3.937 40 0 GHABRM Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1cccc(Br)c1 ZINC000020151802 570930111 /nfs/dbraw/zinc/93/01/11/570930111.db2.gz WEEMJDUJPXWDKA-UHFFFAOYSA-N -1 0 393.262 3.583 40 0 GHABRM Cc1c(NC(=O)c2ccc(I)cc2)cccc1C(=O)[O-] ZINC000020138333 840215899 /nfs/dbraw/zinc/21/58/99/840215899.db2.gz UUSZADXONNUCDL-UHFFFAOYSA-N -1 0 381.169 3.550 40 0 GHABRM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000005713055 856376591 /nfs/dbraw/zinc/37/65/91/856376591.db2.gz GETMFGBILQLNNJ-SDNWHVSQSA-N -1 0 386.860 3.570 40 0 GHABRM CCCc1nc(SC(=Cc2ccc(OCC)c(OCC)c2)C(=O)[O-])n[nH]1 ZINC000007342285 856391931 /nfs/dbraw/zinc/39/19/31/856391931.db2.gz DAWKANVMBHJYGI-PTNGSMBKSA-N -1 0 377.466 3.772 40 0 GHABRM O=C([O-])/C(=C\c1ccc(N2CCOCC2)cc1)Sc1nc2ccccc2[nH]1 ZINC000007342978 856392645 /nfs/dbraw/zinc/39/26/45/856392645.db2.gz ROJLLXPWYWDHQU-QGOAFFKASA-N -1 0 381.457 3.617 40 0 GHABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000213370339 856456482 /nfs/dbraw/zinc/45/64/82/856456482.db2.gz ZAOGMRVDSOYBKS-PXNMLYILSA-N -1 0 383.429 3.707 40 0 GHABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O ZINC000214383697 856457819 /nfs/dbraw/zinc/45/78/19/856457819.db2.gz CNJFHXWOUNORMX-CXUHLZMHSA-N -1 0 387.388 3.526 40 0 GHABRM O=C(NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000408628782 231089121 /nfs/dbraw/zinc/08/91/21/231089121.db2.gz XNNKOCGCUVFGST-UHFFFAOYSA-N -1 0 399.255 3.597 40 0 GHABRM O=C([O-])c1cc(-c2ccc(Cl)cc2)nn1-c1ccc(N2CCCCC2)nn1 ZINC000010151829 204331591 /nfs/dbraw/zinc/33/15/91/204331591.db2.gz XSFHNSKHSXBICO-UHFFFAOYSA-N -1 0 383.839 3.671 40 0 GHABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1cnn(Cc2cccc3ccccc32)c1 ZINC000036003634 205001192 /nfs/dbraw/zinc/00/11/92/205001192.db2.gz WBIAQXPKFLTJSW-XTCWOQMQSA-N -1 0 387.439 3.546 40 0 GHABRM O=C([O-])c1ccc(Cl)c(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000013340871 205080421 /nfs/dbraw/zinc/08/04/21/205080421.db2.gz XBDZDNRKOFNLIJ-UHFFFAOYSA-N -1 0 390.642 3.602 40 0 GHABRM O=C([O-])CN(c1cccc(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113874616 205885454 /nfs/dbraw/zinc/88/54/54/205885454.db2.gz YNRUFJSLEXXUQX-UHFFFAOYSA-N -1 0 394.663 3.927 40 0 GHABRM CC(C)CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](C)c1ccccc1 ZINC000217480292 205938651 /nfs/dbraw/zinc/93/86/51/205938651.db2.gz FIIJSWMPXKZUGF-HNNXBMFYSA-N -1 0 390.505 3.882 40 0 GHABRM CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000222798782 205987898 /nfs/dbraw/zinc/98/78/98/205987898.db2.gz CZQNMIVJSSWFJR-MOPGFXCFSA-N -1 0 392.484 3.563 40 0 GHABRM CCCCc1ccc(C[C@H](C(=O)[O-])N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000225166868 206040573 /nfs/dbraw/zinc/04/05/73/206040573.db2.gz DAWCQRLCOMEMLW-HXUWFJFHSA-N -1 0 389.517 3.654 40 0 GHABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225177966 206040940 /nfs/dbraw/zinc/04/09/40/206040940.db2.gz JZPYDJKRRQJLSL-UHFFFAOYSA-N -1 0 396.465 3.592 40 0 GHABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Cl ZINC000032610029 206091145 /nfs/dbraw/zinc/09/11/45/206091145.db2.gz PCULGVGHWNMKOC-UONOGXRCSA-N -1 0 379.819 3.553 40 0 GHABRM CNc1nccnc1[C@H]1CCCN1Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000257205564 206158661 /nfs/dbraw/zinc/15/86/61/206158661.db2.gz AZQSONVUEIEEON-QGZVFWFLSA-N -1 0 378.432 3.814 40 0 GHABRM CCn1c(C)nc2cc(C(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc21 ZINC000257239069 206164936 /nfs/dbraw/zinc/16/49/36/206164936.db2.gz HNVAUFLBWMBWPB-UHFFFAOYSA-N -1 0 379.460 3.524 40 0 GHABRM Cc1ccc(-n2c([O-])c3sc4nc(-c5ccccc5)ccc4c(N)c-3c2=O)cc1 ZINC000261526545 206184940 /nfs/dbraw/zinc/18/49/40/206184940.db2.gz AIAPRASCPAAGGL-HXUWFJFHSA-N -1 0 399.475 3.775 40 0 GHABRM Cc1nc(-c2cncc(C(=O)[O-])c2)cc([C@@H]2CCCCN2C(=O)C(C)(C)C)n1 ZINC000257329105 206180055 /nfs/dbraw/zinc/18/00/55/206180055.db2.gz XILAWXGCYFZSPU-SFHVURJKSA-N -1 0 382.464 3.645 40 0 GHABRM COc1ccc(C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(C)cc2)cc1 ZINC000408953107 533351774 /nfs/dbraw/zinc/35/17/74/533351774.db2.gz WVKBBKBRZOUZPS-UHFFFAOYSA-N -1 0 378.428 3.873 40 0 GHABRM CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)cc(C)c2)c1 ZINC000408545671 528444113 /nfs/dbraw/zinc/44/41/13/528444113.db2.gz MCWYMVVGIIRSPQ-UHFFFAOYSA-N -1 0 380.897 3.897 40 0 GHABRM Cc1ccc2[nH]c(C[C@H]3CN(C(=O)C4CCCC4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514289097 560033249 /nfs/dbraw/zinc/03/32/49/560033249.db2.gz OJDNJMJWNRZTHO-IRXDYDNUSA-N -1 0 383.492 3.543 40 0 biogenic,in-vitro GHABRM CC[C@H](C)NS(=O)(=O)c1ccc(N[C@H](C)c2ccccc2)c(C(=O)[O-])c1 ZINC000217559844 570318236 /nfs/dbraw/zinc/31/82/36/570318236.db2.gz ZEQKPSKBTRNEDO-UONOGXRCSA-N -1 0 376.478 3.635 40 0 GHABRM O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1 ZINC000217637941 570319686 /nfs/dbraw/zinc/31/96/86/570319686.db2.gz MMZNRLNWHSWLOE-UHFFFAOYSA-N -1 0 382.441 3.798 40 0 GHABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1 ZINC000026528865 570426567 /nfs/dbraw/zinc/42/65/67/570426567.db2.gz BLYJUFLDEQDVDF-UHFFFAOYSA-N -1 0 378.208 3.720 40 0 GHABRM COc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)ccc1OCc1ccccc1 ZINC000040867932 570642079 /nfs/dbraw/zinc/64/20/79/570642079.db2.gz YJDYKNYVQMXTEH-XMZCSZCVSA-N -1 0 383.444 3.513 40 0 GHABRM Cc1cc(NC(=O)c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)cs2)no1 ZINC000006681815 570672395 /nfs/dbraw/zinc/67/23/95/570672395.db2.gz KRSHDJTYEDNBCI-UHFFFAOYSA-N -1 0 391.474 3.714 40 0 GHABRM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000001747370 570717065 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529372320 /nfs/dbraw/zinc/37/23/20/529372320.db2.gz DXGVSFXSEZHUMB-CYBMUJFWSA-N -1 0 380.897 3.978 40 0 GHABRM O=C(CC(=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O)c1ccccc1O ZINC000104822276 570303504 /nfs/dbraw/zinc/30/35/04/570303504.db2.gz IRBQIIYOGBVIPV-UHFFFAOYSA-N -1 0 399.402 3.858 40 0 GHABRM CC(C)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCC1=CCCCC1 ZINC000217423470 570315768 /nfs/dbraw/zinc/31/57/68/570315768.db2.gz BDXJNTZCGWQYNA-UHFFFAOYSA-N -1 0 380.510 3.622 40 0 GHABRM CC[C@@H](C)NS(=O)(=O)c1ccc(N[C@@H](C)c2ccccc2)c(C(=O)[O-])c1 ZINC000217559588 570318263 /nfs/dbraw/zinc/31/82/63/570318263.db2.gz ZEQKPSKBTRNEDO-KGLIPLIRSA-N -1 0 376.478 3.635 40 0 GHABRM CCC[C@H](C)NS(=O)(=O)c1ccc(NCCc2ccccc2)c(C(=O)[O-])c1 ZINC000217659062 570319930 /nfs/dbraw/zinc/31/99/30/570319930.db2.gz RGBPALVZRLNYHM-HNNXBMFYSA-N -1 0 390.505 3.506 40 0 GHABRM C=CCOc1ccc(C=C(Sc2n[nH]c(CCC)n2)C(=O)[O-])cc1OC ZINC000007342229 570421098 /nfs/dbraw/zinc/42/10/98/570421098.db2.gz XPKMRPBDQJNURS-PTNGSMBKSA-N -1 0 375.450 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CCOc1cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])cc(Cl)c1OC ZINC000007342480 856391996 /nfs/dbraw/zinc/39/19/96/856391996.db2.gz ZIMHULAUSMUKSS-WQLSENKSSA-N -1 0 383.857 3.646 40 0 GHABRM CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)[O-])cn2)C[C@@H]1c1ccccc1 ZINC000006732252 204196506 /nfs/dbraw/zinc/19/65/06/204196506.db2.gz RVNRXUXPMXBXEX-QGZVFWFLSA-N -1 0 383.448 3.578 40 0 GHABRM CC[C@@H](C)C(=O)N1CCC[C@](Cc2cc(-c3cccc(C)c3)no2)(C(=O)[O-])C1 ZINC000012241812 204386261 /nfs/dbraw/zinc/38/62/61/204386261.db2.gz FBHJUHDWWZBHLC-OPAMFIHVSA-N -1 0 384.476 3.932 40 0 GHABRM COCc1[n-]n2c(nc(Cc3ccccc3OC)cc2=O)c1-c1ccccc1 ZINC000100776117 205611481 /nfs/dbraw/zinc/61/14/81/205611481.db2.gz QROIUUAFFMXJEM-UHFFFAOYSA-N -1 0 375.428 3.848 40 0 GHABRM CC[C@H](NC(=O)c1ccccc1[N-]S(C)(=O)=O)c1ccc2c(c1)CCCC2 ZINC000223054402 205991025 /nfs/dbraw/zinc/99/10/25/205991025.db2.gz ALMSFXRISISYTD-IBGZPJMESA-N -1 0 386.517 3.818 40 0 GHABRM O=S(=O)([N-]c1cnc(Oc2ccccc2F)nc1)c1ccc(Cl)cc1 ZINC000224286984 206018106 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/nfs/dbraw/zinc/15/30/54/204153054.db2.gz NGHGZADNERPURJ-XGCWNURASA-N -1 0 384.501 3.750 40 0 GHABRM CCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])cc(Cl)c2OC)cc1 ZINC000020151597 204704131 /nfs/dbraw/zinc/70/41/31/204704131.db2.gz FMKNBMUQUJBNGI-UHFFFAOYSA-N -1 0 392.864 3.736 40 0 GHABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)ccc1N1CCCC1=O ZINC000044945783 205091023 /nfs/dbraw/zinc/09/10/23/205091023.db2.gz HZTSGOSZAVOXPT-UHFFFAOYSA-N -1 0 398.406 3.941 40 0 GHABRM Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1 ZINC000085342771 205124500 /nfs/dbraw/zinc/12/45/00/205124500.db2.gz DVYLEMFFZYFAHJ-UHFFFAOYSA-N -1 0 393.262 3.583 40 0 GHABRM CCOc1ccc2nc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)sc2c1 ZINC000072414476 205346680 /nfs/dbraw/zinc/34/66/80/205346680.db2.gz AOLXNMBEJRDJAC-UHFFFAOYSA-N -1 0 378.475 3.813 40 0 GHABRM O=C([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1NC1CCCCC1 ZINC000217604481 205940094 /nfs/dbraw/zinc/94/00/94/205940094.db2.gz OKYOPEAWPQBSCN-UHFFFAOYSA-N -1 0 388.489 3.608 40 0 GHABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc3c(cc2OC)CCCC3)cc1 ZINC000224378940 206019252 /nfs/dbraw/zinc/01/92/52/206019252.db2.gz KJVLYPKESXVFEM-UHFFFAOYSA-N -1 0 389.473 3.552 40 0 GHABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000225079070 206036098 /nfs/dbraw/zinc/03/60/98/206036098.db2.gz IXRFSXGYGQLGEE-LBPRGKRZSA-N -1 0 396.896 3.678 40 0 GHABRM O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 ZINC000032610047 206090129 /nfs/dbraw/zinc/09/01/29/206090129.db2.gz PCMWJOVXTJAYOF-GJZGRUSLSA-N -1 0 394.258 3.844 40 0 GHABRM O=C([O-])CN(CCc1ccccc1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257200407 206156862 /nfs/dbraw/zinc/15/68/62/206156862.db2.gz ADDVFIGSIFPUHB-UHFFFAOYSA-N -1 0 392.430 3.581 40 0 GHABRM C[C@@H](CC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000253610272 206149375 /nfs/dbraw/zinc/14/93/75/206149375.db2.gz KFMBVCVREUOCAU-WHMYBLBKSA-N -1 0 376.537 3.864 40 0 GHABRM 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COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)c1 ZINC000026528997 570426533 /nfs/dbraw/zinc/42/65/33/570426533.db2.gz OPLHRWJYYUPAIC-UHFFFAOYSA-N -1 0 393.770 3.946 40 0 GHABRM COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226352809 570460391 /nfs/dbraw/zinc/46/03/91/570460391.db2.gz NDRLBKOHLMTRIL-UHFFFAOYSA-N -1 0 387.413 3.763 40 0 GHABRM O=C(NCc1ccc(F)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000030850671 570498275 /nfs/dbraw/zinc/49/82/75/570498275.db2.gz CKOAEEICUYBKNE-UHFFFAOYSA-N -1 0 384.432 3.557 40 0 GHABRM CCCCC(F)(F)[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000035644551 570556742 /nfs/dbraw/zinc/55/67/42/570556742.db2.gz PNVYHTHOCKTJCO-JOCBIADPSA-N -1 0 392.483 3.944 40 0 in-vitro GHABRM COc1ccccc1CNC(=O)c1cnc([N-]c2nc3ccccc3o2)nc1C ZINC000010157583 570566195 /nfs/dbraw/zinc/56/61/95/570566195.db2.gz SUJPAFGKVMFMIJ-UHFFFAOYSA-N -1 0 389.415 3.608 40 0 GHABRM CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000006204489 570739104 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CCCCC(C)(C)[C@H](O)/C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000038158975 856441470 /nfs/dbraw/zinc/44/14/70/856441470.db2.gz YMRWVEHSLXJOCD-QCURHANFSA-N -1 0 382.541 3.679 40 0 GHABRM CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000167059714 856454188 /nfs/dbraw/zinc/45/41/88/856454188.db2.gz ZEMOZGYCFBTCMC-FYDFHPFUSA-N -1 0 380.525 3.887 40 0 GHABRM COc1ccc(CNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000062716553 856824053 /nfs/dbraw/zinc/82/40/53/856824053.db2.gz VLYJZNMDXJARAX-UHFFFAOYSA-N -1 0 375.475 3.565 40 0 GHABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 ZINC000408590427 231070499 /nfs/dbraw/zinc/07/04/99/231070499.db2.gz GTOUTHHRFCUTNQ-UHFFFAOYSA-N -1 0 391.493 3.582 40 0 GHABRM Cc1cccc(C(C)(C)C)c1NC(=O)CC1=S([O-])c2ccccc2NC1=O ZINC000005811851 204152602 /nfs/dbraw/zinc/15/26/02/204152602.db2.gz NGHGZADNERPURJ-CRYYWNKWSA-N -1 0 384.501 3.750 40 0 GHABRM Cc1cccc(-c2cc(C[C@@]3(C(=O)[O-])CCCN(C(=O)CC(C)C)C3)on2)c1 ZINC000012366473 204401983 /nfs/dbraw/zinc/40/19/83/204401983.db2.gz FZCLZWAKDADNHM-QFIPXVFZSA-N -1 0 384.476 3.932 40 0 GHABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1cccc(Cl)c1 ZINC000044949636 205090897 /nfs/dbraw/zinc/09/08/97/205090897.db2.gz YPBIEOXAKFAUJF-UHFFFAOYSA-N -1 0 387.848 3.788 40 0 GHABRM COc1ccccc1C(=O)N1[C@H](C(=O)[O-])COC12CCC(C(C)(C)C)CC2 ZINC000071980506 205302304 /nfs/dbraw/zinc/30/23/04/205302304.db2.gz JQXIYJUEBYHTMT-PKAMJGAUSA-N -1 0 375.465 3.553 40 0 GHABRM COc1cccc(CC(=O)N2CCC[C@H]2c2cccc([N-]c3nncs3)n2)c1 ZINC000072375248 205337201 /nfs/dbraw/zinc/33/72/01/205337201.db2.gz YNAMJIYYSVCJNN-KRWDZBQOSA-N -1 0 395.488 3.592 40 0 GHABRM COc1cccc(CN2CCC[C@H]2c2cncc([N-]c3nnc(C)s3)n2)c1 ZINC000072376263 205337585 /nfs/dbraw/zinc/33/75/85/205337585.db2.gz KDPOIENDKCTDPD-KRWDZBQOSA-N -1 0 382.493 3.726 40 0 GHABRM COc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1 ZINC000008470073 205822590 /nfs/dbraw/zinc/82/25/90/205822590.db2.gz KVWQGQCPOXDWNX-UHFFFAOYSA-N -1 0 390.395 3.898 40 0 GHABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCCC2)ccc1NCc1ccccc1 ZINC000217579768 205938552 /nfs/dbraw/zinc/93/85/52/205938552.db2.gz MRLFAYPVNZQRPK-UHFFFAOYSA-N -1 0 388.489 3.608 40 0 GHABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000223659034 206003930 /nfs/dbraw/zinc/00/39/30/206003930.db2.gz CKHLRRHHIACAIE-UHFFFAOYSA-N -1 0 389.473 3.768 40 0 GHABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1cnc(Oc2ccccc2F)nc1 ZINC000224287527 206017404 /nfs/dbraw/zinc/01/74/04/206017404.db2.gz QUEFFDMBLRZQAZ-UHFFFAOYSA-N -1 0 389.408 3.526 40 0 GHABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)cc1C ZINC000224366982 206020163 /nfs/dbraw/zinc/02/01/63/206020163.db2.gz VKMJLHNUTMYRHT-UHFFFAOYSA-N -1 0 395.893 3.976 40 0 GHABRM Cc1ccc(O[C@H](Cc2ccc(I)cc2)C(=O)[O-])cc1C ZINC000225068949 206036463 /nfs/dbraw/zinc/03/64/63/206036463.db2.gz TZALCTLTCZCLDH-MRXNPFEDSA-N -1 0 396.224 3.983 40 0 GHABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3SC)cc2sc1=O ZINC000225691540 206067342 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CCc1[n-]n2c(nc(-c3cnn(CC)c3)cc2=O)c1-c1ccc(OC)c(OC)c1 ZINC000100776474 208381981 /nfs/dbraw/zinc/38/19/81/208381981.db2.gz KBZIRCBUSZCBTP-UHFFFAOYSA-N -1 0 393.447 3.565 40 0 GHABRM Cc1cc(OCC(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc(C)c1Cl ZINC000005894575 208722120 /nfs/dbraw/zinc/72/21/20/208722120.db2.gz NQCCXMMYXBVMSQ-UHFFFAOYSA-N -1 0 392.864 3.547 40 0 GHABRM CCc1cc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)ccc1OC ZINC000222805839 208883455 /nfs/dbraw/zinc/88/34/55/208883455.db2.gz RDICPRZQWUYLRG-UHFFFAOYSA-N -1 0 389.502 3.885 40 0 GHABRM CCCCC(C)(C)[C@@H](O)/C=C\[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])C(=O)C[C@@H]1O ZINC000299888608 209094169 /nfs/dbraw/zinc/09/41/69/209094169.db2.gz QAOBBBBDJSWHMU-SODSYMBMSA-N -1 0 380.525 3.887 40 0 GHABRM COc1ccc(-c2noc(C(=O)[O-])c2[C@@H](C)NC(=O)NC2CCCCC2)cc1 ZINC000096296879 209014157 /nfs/dbraw/zinc/01/41/57/209014157.db2.gz FBBJFTYETDOIRN-GFCCVEGCSA-N -1 0 387.436 3.741 40 0 biogenic,in-vitro GHABRM CCn1cc(Cl)c(-c2cc(=O)n3[n-]c(COC)c(-c4ccccc4)c3n2)n1 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Cn1c(=O)c2c(nc1SCc1ccc(C(=O)[O-])cc1)sc1c2CCCC1 ZINC000002373906 570284690 /nfs/dbraw/zinc/28/46/90/570284690.db2.gz SZGGWOTZZVCPPL-UHFFFAOYSA-N -1 0 386.498 3.864 40 0 GHABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1nc2ccc(Br)cc2s1 ZINC000102626263 570290870 /nfs/dbraw/zinc/29/08/70/570290870.db2.gz YRLQTVLZBUOZGD-XXHBBNRNSA-N -1 0 393.262 3.520 40 0 GHABRM CCC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccccc1 ZINC000217484381 570317042 /nfs/dbraw/zinc/31/70/42/570317042.db2.gz KLGNCAMMBJQWDK-OAHLLOKOSA-N -1 0 390.505 3.506 40 0 GHABRM CC(C)CCNc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)[O-] ZINC000217612987 570319216 /nfs/dbraw/zinc/31/92/16/570319216.db2.gz YIKXIWQNWDXMOA-HNNXBMFYSA-N -1 0 390.505 3.882 40 0 GHABRM O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCc1ccccc1 ZINC000217638222 570319540 /nfs/dbraw/zinc/31/95/40/570319540.db2.gz HCJPDMRLLLTMBM-UHFFFAOYSA-N -1 0 396.468 3.840 40 0 GHABRM CC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000004899480 570416491 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CSc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(Cl)ccc2C)cc1 ZINC000224984045 570541516 /nfs/dbraw/zinc/54/15/16/570541516.db2.gz SWFSCRJSWPHVDJ-UHFFFAOYSA-N -1 0 385.894 3.650 40 0 GHABRM CC(C)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000225200331 570555693 /nfs/dbraw/zinc/55/56/93/570555693.db2.gz PICVSKVBPVULHT-CYBMUJFWSA-N -1 0 380.897 3.915 40 0 GHABRM CC(C)(C)SCCNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010009715 570564791 /nfs/dbraw/zinc/56/47/91/570564791.db2.gz LMLPRYJLHLLMMC-UHFFFAOYSA-N -1 0 398.575 3.810 40 0 GHABRM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225611692 570593740 /nfs/dbraw/zinc/59/37/40/570593740.db2.gz DCJDMHIXNFYPER-UHFFFAOYSA-N -1 0 396.538 3.755 40 0 GHABRM CCCn1c2ccc(S(=O)(=O)[N-]c3ccccc3SC)cc2sc1=O ZINC000225726870 570609330 /nfs/dbraw/zinc/60/93/30/570609330.db2.gz JEEGMHIOYBNQAH-UHFFFAOYSA-N -1 0 394.543 3.996 40 0 GHABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2cc(OC)ccc2c1 ZINC000225828400 570622547 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856405374 /nfs/dbraw/zinc/40/53/74/856405374.db2.gz QVEXWCYCLONRKT-UHFFFAOYSA-N -1 0 390.823 3.794 40 0 GHABRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC(C)(C)O4)C2=O)cc1C ZINC000010298656 856414284 /nfs/dbraw/zinc/41/42/84/856414284.db2.gz BZCTZNKNUYPBGR-WQRHYEAKSA-N -1 0 390.439 3.683 40 0 GHABRM COc1cc(COc2ccc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)cc2)ccc1C ZINC000062715720 856820253 /nfs/dbraw/zinc/82/02/53/856820253.db2.gz BYBQBUKECVYLQW-FQTAANOTSA-N -1 0 397.471 3.821 40 0 GHABRM Cc1cccc(COc2ccc(/C=C3/NC(=O)[N-]C3=O)cc2Br)c1 ZINC000409049705 231151188 /nfs/dbraw/zinc/15/11/88/231151188.db2.gz XWVKZKXLZBDZQH-OQLLNIDSSA-N -1 0 387.233 3.517 40 0 GHABRM COc1cc(/C=C2\NC(=O)[N-]C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000034782052 206307194 /nfs/dbraw/zinc/30/71/94/206307194.db2.gz UFZBTKMONASSNL-NSIKDUERSA-N -1 0 393.226 3.761 40 0 GHABRM COc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)c1 ZINC000001517388 206385824 /nfs/dbraw/zinc/38/58/24/206385824.db2.gz YXCWSGZFSAPDRD-UHFFFAOYSA-N -1 0 390.395 3.898 40 0 GHABRM O=C([O-])c1ccc(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 ZINC000072414137 208019175 /nfs/dbraw/zinc/01/91/75/208019175.db2.gz STEFBMFWSVVXDX-HNNXBMFYSA-N -1 0 387.650 3.923 40 0 GHABRM C[C@@H](Cc1cc(=O)n2[n-]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21 ZINC000100775494 208380859 /nfs/dbraw/zinc/38/08/59/208380859.db2.gz RRAGBXWHGCRYHL-ZDUSSCGKSA-N -1 0 388.406 3.789 40 0 GHABRM Cc1cc(C)cc(NC(=O)COc2ccc(Br)cc2C(=O)[O-])c1 ZINC000217718033 208829997 /nfs/dbraw/zinc/82/99/97/208829997.db2.gz YSBVJRLCTRFSEY-UHFFFAOYSA-N -1 0 378.222 3.782 40 0 GHABRM C[C@H](CC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000253610270 209042590 /nfs/dbraw/zinc/04/25/90/209042590.db2.gz KFMBVCVREUOCAU-PWEKDIOGSA-N -1 0 376.537 3.864 40 0 GHABRM O=C([O-])CN(Cc1cccc(F)c1)C(=O)c1ccc(Cc2ccc(F)cc2)nc1 ZINC000257257101 209062699 /nfs/dbraw/zinc/06/26/99/209062699.db2.gz KOCWTBASISGVAY-UHFFFAOYSA-N -1 0 396.393 3.678 40 0 GHABRM Cc1c[nH]nc1[C@@]1(C)CN(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)CCO1 ZINC000257288605 209068212 /nfs/dbraw/zinc/06/82/12/209068212.db2.gz PUWVTTBFBLRDRB-HSZRJFAPSA-N -1 0 391.471 3.831 40 0 GHABRM O=C([O-])CN(Cc1cccc(F)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257307842 209073287 /nfs/dbraw/zinc/07/32/87/209073287.db2.gz TUINDGVNXXRLSS-UHFFFAOYSA-N -1 0 396.393 3.678 40 0 GHABRM Cc1ccc2[nH]c(C[C@H]3CN(C(=O)c4ccccc4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514289070 560033266 /nfs/dbraw/zinc/03/32/66/560033266.db2.gz NDUKMXGMEWUCCA-ROUUACIJSA-N -1 0 391.471 3.667 40 0 biogenic,in-vitro GHABRM CC[C@@H](C)Nc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(=O)[O-] ZINC000217608117 570318781 /nfs/dbraw/zinc/31/87/81/570318781.db2.gz QFXSCLODYHITTI-ZIAGYGMSSA-N -1 0 376.478 3.635 40 0 GHABRM CCOC(=O)c1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)[O-])cc1 ZINC000217716827 570320640 /nfs/dbraw/zinc/32/06/40/570320640.db2.gz GXCSZGROZBAPGU-UHFFFAOYSA-N -1 0 393.395 3.732 40 0 GHABRM O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1 ZINC000004179780 570361535 /nfs/dbraw/zinc/36/15/35/570361535.db2.gz FMOYQCTWRYPGEZ-IOWHJBRQSA-N -1 0 378.400 3.774 40 0 GHABRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OC)c(OC)c3)SC2=N)s1 ZINC000006564834 570372712 /nfs/dbraw/zinc/37/27/12/570372712.db2.gz VCLDJYJBFCTQBI-HFENLWAASA-N -1 0 375.475 3.536 40 0 GHABRM CCc1ccc(N2C(=O)/C(=C/c3ccc(SC)cc3)C(=O)[N-]C2=S)cc1 ZINC000006604285 570376687 /nfs/dbraw/zinc/37/66/87/570376687.db2.gz LKAHMHHCHJMOEZ-SFQUDFHCSA-N -1 0 382.510 3.802 40 0 GHABRM CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000222758654 570424284 /nfs/dbraw/zinc/42/42/84/570424284.db2.gz UPEVTHWZVBJMRC-MSOLQXFVSA-N -1 0 379.441 3.642 40 0 GHABRM COc1ccc(S(=O)(=O)[N-]c2cc(-c3ccccc3C)[nH]n2)cc1Cl ZINC000223241613 570452183 /nfs/dbraw/zinc/45/21/83/570452183.db2.gz RFCGTVKOZQUUOG-UHFFFAOYSA-N -1 0 377.853 3.848 40 0 GHABRM Cc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000006233925 570473012 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Cc1ccc(NC(=O)COc2ccc(Br)cc2C(=O)[O-])cc1C ZINC000217717907 570942912 /nfs/dbraw/zinc/94/29/12/570942912.db2.gz MISPGIFKTVUGML-UHFFFAOYSA-N -1 0 378.222 3.782 40 0 GHABRM CCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(NC(C)=O)c1 ZINC000007605245 856394777 /nfs/dbraw/zinc/39/47/77/856394777.db2.gz HQAAHOZLVXGXOK-UHFFFAOYSA-N -1 0 396.472 3.914 40 0 GHABRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ccccc2)cc1)C(=O)[O-] ZINC000035958356 856440437 /nfs/dbraw/zinc/44/04/37/856440437.db2.gz JIVPARBYTWXEMI-XTZCOPOCSA-N -1 0 384.457 3.775 40 0 GHABRM COc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)ccc1OCc1ccccc1C ZINC000062715168 856820086 /nfs/dbraw/zinc/82/00/86/856820086.db2.gz UIWIEDNRKXVULJ-RSNBEDGSSA-N -1 0 397.471 3.821 40 0 GHABRM O=C(COc1ccc(Cl)cc1)Nc1ccc2ccccc2c1S(=O)(=O)[O-] ZINC000001732181 209336631 /nfs/dbraw/zinc/33/66/31/209336631.db2.gz ZBBHXGGDKJFSCI-UHFFFAOYSA-N -1 0 391.832 3.757 40 0 GHABRM COc1ccc(Nc2ncccc2C(=O)N(CC(=O)[O-])Cc2ccccc2)cc1 ZINC000257244385 212010523 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40 0 GHABRM CCn1cc(Cl)c(-c2cc(=O)n3[n-]c(-c4ccccc4OC)c(C)c3n2)n1 ZINC000100733062 211391347 /nfs/dbraw/zinc/39/13/47/211391347.db2.gz YJBZISXKDIPPKQ-UHFFFAOYSA-N -1 0 383.839 3.956 40 0 GHABRM COc1cccc(CC(=O)N2CCC[C@@H]2c2cccc([N-]c3nncs3)n2)c1 ZINC000072375247 211106145 /nfs/dbraw/zinc/10/61/45/211106145.db2.gz YNAMJIYYSVCJNN-QGZVFWFLSA-N -1 0 395.488 3.592 40 0 GHABRM COc1cccc(C(=O)N2[C@@H](C(=O)[O-])COC23CCC(C(C)(C)C)CC3)c1 ZINC000071980497 211067959 /nfs/dbraw/zinc/06/79/59/211067959.db2.gz HEVMWBLAFZWQLK-FIWNRLKKSA-N -1 0 375.465 3.553 40 0 GHABRM CCCCC(F)(F)[C@H](O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000045789219 210826734 /nfs/dbraw/zinc/82/67/34/210826734.db2.gz DBJPEHDOQUTHDY-LVYHIDAHSA-N -1 0 390.467 3.720 40 0 in-vitro GHABRM CN(CC[C@H]1CN(C(=O)c2cccs2)CC[C@H]1CC(=O)[O-])c1ccccc1 ZINC000020463505 560092858 /nfs/dbraw/zinc/09/28/58/560092858.db2.gz MLQASZNSLMANPL-IRXDYDNUSA-N -1 0 386.517 3.828 40 0 biogenic,in-vitro GHABRM 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391.471 3.807 40 0 GHABRM CCc1nnc(S/C(=C\c2cc(Br)ccc2OC)C(=O)[O-])o1 ZINC000007508293 856393805 /nfs/dbraw/zinc/39/38/05/856393805.db2.gz KGXXDDRSTIIXRB-XFFZJAGNSA-N -1 0 385.239 3.621 40 0 GHABRM COc1cc(C)c(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000033644226 856438087 /nfs/dbraw/zinc/43/80/87/856438087.db2.gz BIEAXESOMWKITO-MHWRWJLKSA-N -1 0 396.468 3.992 40 0 GHABRM COCc1c(Br)cccc1NC(=O)CC1CCC(C(=O)[O-])CC1 ZINC000573922558 1019846613 /nfs/dbraw/zinc/84/66/13/1019846613.db2.gz HOZNDSJCXKVTIC-UHFFFAOYSA-N -1 0 384.270 3.815 40 0 GHABRM O=C([O-])Cn1cc(C(=O)c2ccccc2F)c2ccnc(-c3cccnc3)c21 ZINC000019347795 210244825 /nfs/dbraw/zinc/24/48/25/210244825.db2.gz ZAAHZMDHUQNHPU-UHFFFAOYSA-N -1 0 375.359 3.553 40 0 GHABRM CCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000004174377 209468559 /nfs/dbraw/zinc/46/85/59/209468559.db2.gz AJOWESKTXGCGOZ-XQQFMLRXSA-N -1 0 392.521 3.582 40 0 GHABRM COc1ccc(C(=O)[C@H](CCC(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC ZINC000003844232 209454261 /nfs/dbraw/zinc/45/42/61/209454261.db2.gz MCMLCPCIKYMVNR-OAHLLOKOSA-N -1 0 388.416 3.552 40 0 GHABRM O=C([O-])c1ccccc1[C@@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000002502569 209368620 /nfs/dbraw/zinc/36/86/20/209368620.db2.gz BXLWHDQQZKVIHT-HXUWFJFHSA-N -1 0 394.452 3.700 40 0 GHABRM COc1ccc(-c2c(C(=O)[O-])cc(O)c3cc(OC)c(OC)cc32)cc1OC ZINC000001704031 209337363 /nfs/dbraw/zinc/33/73/63/209337363.db2.gz YVFLUMYESWQBRN-UHFFFAOYSA-N -1 0 384.384 3.945 40 0 GHABRM CC(C)Cc1ccc2c(N)c3c(=O)n(-c4cccc(Cl)c4)c([O-])c-3sc2n1 ZINC000261527003 212031594 /nfs/dbraw/zinc/03/15/94/212031594.db2.gz UOOKRLWQBJLWCB-KRWDZBQOSA-N -1 0 399.903 3.651 40 0 GHABRM Cc1cc(C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2C)ccc1-n1cccc1 ZINC000257231338 212006781 /nfs/dbraw/zinc/00/67/81/212006781.db2.gz GGGHCBIRNSDOFS-UHFFFAOYSA-N -1 0 388.876 3.866 40 0 GHABRM COc1cc(C)c(S(=O)(=O)[N-]c2nnc(SCC(C)C)s2)c(C)c1 ZINC000223526690 211834553 /nfs/dbraw/zinc/83/45/53/211834553.db2.gz KPFHTRLOWPYVRG-UHFFFAOYSA-N -1 0 387.552 3.712 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210319701 /nfs/dbraw/zinc/31/97/01/210319701.db2.gz AKVPEEWVYDCTKS-UHFFFAOYSA-N -1 0 394.221 3.812 40 0 GHABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccccc2F)cc1 ZINC000408969816 533180514 /nfs/dbraw/zinc/18/05/14/533180514.db2.gz VCSIEGCLGKBGRW-UHFFFAOYSA-N -1 0 382.391 3.704 40 0 GHABRM CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000408616618 533422581 /nfs/dbraw/zinc/42/25/81/533422581.db2.gz ARBOMJXUTUZCDS-UHFFFAOYSA-N -1 0 392.786 3.983 40 0 GHABRM COc1ccc(N(Cc2ccc(C(=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000408822027 533987139 /nfs/dbraw/zinc/98/71/39/533987139.db2.gz CWCXFURGHZNCDQ-UHFFFAOYSA-N -1 0 397.452 3.789 40 0 GHABRM Cc1ccc(-c2ccc(C(=O)[O-])o2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000226353571 534185507 /nfs/dbraw/zinc/18/55/07/534185507.db2.gz WCKRZUDNOUUMET-UHFFFAOYSA-N -1 0 375.377 3.893 40 0 GHABRM CCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000408545430 528551280 /nfs/dbraw/zinc/55/12/80/528551280.db2.gz LOPVCFQSINVLAG-UHFFFAOYSA-N -1 0 380.897 3.979 40 0 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570461788 /nfs/dbraw/zinc/46/17/88/570461788.db2.gz RPFGHZSOPOESNB-UHFFFAOYSA-N -1 0 380.853 3.685 40 0 GHABRM O=S(=O)(Cc1ccc(F)cc1)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000223618790 570474593 /nfs/dbraw/zinc/47/45/93/570474593.db2.gz BQVGJUWJDXRCMI-UHFFFAOYSA-N -1 0 383.857 3.940 40 0 GHABRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC(C)C)ccc1Cl ZINC000223835077 570486296 /nfs/dbraw/zinc/48/62/96/570486296.db2.gz KRLYMMWIRRTXHQ-UHFFFAOYSA-N -1 0 383.853 3.715 40 0 GHABRM COc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccccc3Cl)C2)c1 ZINC000008210321 570524621 /nfs/dbraw/zinc/52/46/21/570524621.db2.gz MKFUCHFNPHUVOQ-SFHVURJKSA-N -1 0 386.835 3.891 40 0 GHABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SCC(C)C)s2)cc1Cl ZINC000225287329 570561993 /nfs/dbraw/zinc/56/19/93/570561993.db2.gz DAYMZOVVBVBVCB-UHFFFAOYSA-N -1 0 393.943 3.749 40 0 GHABRM Cc1cc(Br)c(S(=O)(=O)[N-]c2ccccc2O)cc1Cl ZINC000054363173 570677631 /nfs/dbraw/zinc/67/76/31/570677631.db2.gz BPJBUWDOZZXTHO-UHFFFAOYSA-N -1 0 376.659 3.917 40 0 GHABRM 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/nfs/dbraw/zinc/39/28/41/856392841.db2.gz SJHCFOVIYYSYDY-UVTDQMKNSA-N -1 0 386.389 3.549 40 0 GHABRM Cc1n[nH]c(SC(=Cc2ccccc2OCc2ccc(C#N)cc2)C(=O)[O-])n1 ZINC000008272357 856401215 /nfs/dbraw/zinc/40/12/15/856401215.db2.gz RYHAQMXNIJUISA-ZDLGFXPLSA-N -1 0 392.440 3.782 40 0 GHABRM COc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2)c1 ZINC000008470095 856405188 /nfs/dbraw/zinc/40/51/88/856405188.db2.gz ZEQAWXJHNHGVAB-UHFFFAOYSA-N -1 0 390.395 3.898 40 0 GHABRM COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCC(=O)[O-] ZINC000010118750 856412027 /nfs/dbraw/zinc/41/20/27/856412027.db2.gz IWTJNVNPNITACK-ZVBGSRNCSA-N -1 0 383.231 3.589 40 0 GHABRM C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C(=O)[O-])c[nH]1 ZINC000256053038 858469995 /nfs/dbraw/zinc/46/99/95/858469995.db2.gz PTBYSKNLROJYNL-GFCCVEGCSA-N -1 0 377.400 3.708 40 0 GHABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2nc3c(cc(C)cc3C)s2)c1 ZINC000006316304 860966128 /nfs/dbraw/zinc/96/61/28/860966128.db2.gz MDULMBMIOUGRCR-UHFFFAOYSA-N -1 0 378.475 3.731 40 0 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Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C(=O)N1CCCCC1 ZINC000007604448 570429506 /nfs/dbraw/zinc/42/95/06/570429506.db2.gz IFOSSJGIVFYJRV-UHFFFAOYSA-N -1 0 376.453 3.561 40 0 GHABRM O=S(=O)([N-]c1ccccn1)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000005598886 570448154 /nfs/dbraw/zinc/44/81/54/570448154.db2.gz HWVKFSCSHOXNJK-UHFFFAOYSA-N -1 0 384.486 3.691 40 0 GHABRM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000007417838 570504404 /nfs/dbraw/zinc/50/44/04/570504404.db2.gz SNDHVAWOPMRUGT-UHFFFAOYSA-N -1 0 377.462 3.761 40 0 GHABRM COc1cc(C)c(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1C ZINC000224769200 570530072 /nfs/dbraw/zinc/53/00/72/570530072.db2.gz SYZBLXOVVZXRLK-UHFFFAOYSA-N -1 0 389.502 3.940 40 0 GHABRM O=C([O-])Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000008813374 570542303 /nfs/dbraw/zinc/54/23/03/570542303.db2.gz YEGNBSOCPWIZSE-UHFFFAOYSA-N -1 0 375.837 3.574 40 0 GHABRM COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1F ZINC000225162498 570552666 /nfs/dbraw/zinc/55/26/66/570552666.db2.gz 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40 0 GHABRM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C12CC(F)(C1)C2 ZINC000258830671 212030191 /nfs/dbraw/zinc/03/01/91/212030191.db2.gz HTJXDUQTMJFOCT-OSFYOIPJSA-N -1 0 381.403 3.871 40 0 GHABRM O=C([O-])CNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2ccccc2)n1 ZINC000329067192 209158974 /nfs/dbraw/zinc/15/89/74/209158974.db2.gz YFWDSGWNZRLPKE-UHFFFAOYSA-N -1 0 389.242 3.534 40 0 GHABRM Cc1cc(-c2ccc(C(=O)[O-])cc2)nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1 ZINC000257253776 212010999 /nfs/dbraw/zinc/01/09/99/212010999.db2.gz KAGIHOBPNHNMHR-KRWDZBQOSA-N -1 0 381.476 3.902 40 0 GHABRM COc1ccc(-c2noc([C@@H](C)NC(=O)NC3CCCCC3)c2C(=O)[O-])cc1 ZINC000096297067 211968111 /nfs/dbraw/zinc/96/81/11/211968111.db2.gz WDNVWYAPTQTEBB-GFCCVEGCSA-N -1 0 387.436 3.741 40 0 biogenic,in-vitro GHABRM O=C([O-])CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224716816 211871282 /nfs/dbraw/zinc/87/12/82/211871282.db2.gz PUWJSDZIDGGGDS-UHFFFAOYSA-N -1 0 394.663 3.927 40 0 GHABRM CCSc1nnc([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)s1 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3.608 40 0 GHABRM C[C@H](NS(=O)(=O)c1ccc(NC2CCCC2)c(C(=O)[O-])c1)c1ccccc1 ZINC000217608936 570319161 /nfs/dbraw/zinc/31/91/61/570319161.db2.gz WMRIYUNOURWTSC-AWEZNQCLSA-N -1 0 388.489 3.779 40 0 GHABRM Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C ZINC000022532354 570320802 /nfs/dbraw/zinc/32/08/02/570320802.db2.gz CYVQOARMKGKTLD-UHFFFAOYSA-N -1 0 395.484 3.680 40 0 GHABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1OCC ZINC000223257712 570453650 /nfs/dbraw/zinc/45/36/50/570453650.db2.gz DGIFQTYKBVWHAG-UHFFFAOYSA-N -1 0 383.853 3.716 40 0 GHABRM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl ZINC000223344290 570460470 /nfs/dbraw/zinc/46/04/70/570460470.db2.gz DHKDGDYHXGMSBH-UHFFFAOYSA-N -1 0 387.244 3.548 40 0 GHABRM CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c2ccccc12 ZINC000226858380 570461919 /nfs/dbraw/zinc/46/19/19/570461919.db2.gz UKFNJWYGKGVBIC-UHFFFAOYSA-N -1 0 399.424 3.573 40 0 GHABRM COc1ccc(-c2nnc([N-]S(=O)(=O)Cc3cccc(Cl)c3)s2)cc1 ZINC000224426976 570512891 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COc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)cc1 ZINC000006962333 856388892 /nfs/dbraw/zinc/38/88/92/856388892.db2.gz XSFWTDIGHZYUNI-YDZHTSKRSA-N -1 0 391.427 3.565 40 0 GHABRM CC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000033606224 856438256 /nfs/dbraw/zinc/43/82/56/856438256.db2.gz PPLBMXWRPNNQHX-CYBMUJFWSA-N -1 0 380.897 3.978 40 0 GHABRM COc1cc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)ccc1OCc1ccccc1C ZINC000062715167 856820184 /nfs/dbraw/zinc/82/01/84/856820184.db2.gz UIWIEDNRKXVULJ-YUAYGMJFSA-N -1 0 397.471 3.821 40 0 GHABRM O=C([O-])c1nn(-c2ccccc2C(F)(F)F)nc1N1CCc2ccccc2C1 ZINC000256046113 858468605 /nfs/dbraw/zinc/46/86/05/858468605.db2.gz CTTUUVXTBGMGMQ-UHFFFAOYSA-N -1 0 388.349 3.547 40 0 GHABRM O=C([O-])c1ccc(COc2ccc(C=C3SC(=O)NC3=O)cc2Cl)cc1 ZINC000013426680 859923129 /nfs/dbraw/zinc/92/31/29/859923129.db2.gz PPGWVCJAWPEZQZ-NVNXTCNLSA-N -1 0 389.816 3.941 40 0 GHABRM COc1ccc(-c2csc([N-]S(=O)(=O)c3cccc4cccnc43)n2)cc1 ZINC000028225780 897732660 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Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1 ZINC000005897315 211624137 /nfs/dbraw/zinc/62/41/37/211624137.db2.gz ZHEPZJVMDJIIPL-UHFFFAOYSA-N -1 0 394.905 3.952 40 0 GHABRM COc1ccc(-c2ccc(C(=O)[O-])o2)cc1NC(=S)NC(=O)C(C)(C)C ZINC000226350931 211481844 /nfs/dbraw/zinc/48/18/44/211481844.db2.gz HIWUFYNXLXXMDO-UHFFFAOYSA-N -1 0 376.434 3.513 40 0 GHABRM Cc1nn(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1OC[C@@H]1CCCCO1 ZINC000019583340 210269540 /nfs/dbraw/zinc/26/95/40/210269540.db2.gz VPRGXBUWFVEJJL-INIZCTEOSA-N -1 0 393.509 3.521 40 0 GHABRM COc1c([C@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2CO)c1C(=O)[O-] ZINC000222970291 560044143 /nfs/dbraw/zinc/04/41/43/560044143.db2.gz UBLWVDAGKZUFHH-OAHLLOKOSA-N -1 0 390.432 3.772 40 0 biogenic,in-vitro GHABRM Cc1cccc(N(CC(=O)[O-])S(=O)(=O)c2cc(Cl)ccc2Cl)c1C ZINC000113880889 570334068 /nfs/dbraw/zinc/33/40/68/570334068.db2.gz URRYMJKDHHJEQR-UHFFFAOYSA-N -1 0 388.272 3.890 40 0 GHABRM CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000003870648 570352585 /nfs/dbraw/zinc/35/25/85/570352585.db2.gz QAOBBBBDJSWHMU-NIZYUPJXSA-N -1 0 380.525 3.887 40 0 GHABRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000008615020 570535470 /nfs/dbraw/zinc/53/54/70/570535470.db2.gz OTMVTHCQIOTFSS-MRXNPFEDSA-N -1 0 396.270 3.965 40 0 GHABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000225079029 570547395 /nfs/dbraw/zinc/54/73/95/570547395.db2.gz IXRFSXGYGQLGEE-GFCCVEGCSA-N -1 0 396.896 3.678 40 0 GHABRM CCCC[C@H](C)C[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000043772132 570630584 /nfs/dbraw/zinc/63/05/84/570630584.db2.gz GBYMYPWDCSUFAK-YVKUGZAESA-N -1 0 384.557 3.903 40 0 in-vitro GHABRM COc1cc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)ccc1OCc1ccccc1 ZINC000040867930 570642039 /nfs/dbraw/zinc/64/20/39/570642039.db2.gz YJDYKNYVQMXTEH-ACUNGTFPSA-N -1 0 383.444 3.513 40 0 GHABRM O=C([O-])c1cc(Cl)c(NC(=S)NC(=O)c2ccccc2F)c(Cl)c1 ZINC000059843132 570659958 /nfs/dbraw/zinc/65/99/58/570659958.db2.gz ZWYSWTQDLKZRJL-UHFFFAOYSA-N -1 0 387.219 3.958 40 0 GHABRM O=C([O-])[C@H]1Cc2ccccc2[C@@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1 ZINC000055161880 570685224 /nfs/dbraw/zinc/68/52/24/570685224.db2.gz PAAWUAPRJOJQQN-PKTZIBPZSA-N -1 0 399.446 3.682 40 0 GHABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ccccc1F ZINC000006251748 570739895 /nfs/dbraw/zinc/73/98/95/570739895.db2.gz BVHAKGHOMVMLAM-UHFFFAOYSA-N -1 0 387.219 3.958 40 0 GHABRM O=C([O-])CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113874747 570839490 /nfs/dbraw/zinc/83/94/90/570839490.db2.gz WQEJRLVZKUOYHO-UHFFFAOYSA-N -1 0 394.663 3.927 40 0 GHABRM Cc1c(NC(=O)c2cccc(I)c2)cccc1C(=O)[O-] ZINC000020137921 840215924 /nfs/dbraw/zinc/21/59/24/840215924.db2.gz QZACRXCEMLYKPJ-UHFFFAOYSA-N -1 0 381.169 3.550 40 0 GHABRM Cc1cc(/C=N/NC(=O)c2cccc(F)c2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000006962343 856388906 /nfs/dbraw/zinc/38/89/06/856388906.db2.gz TYGXCFVUIPCZAB-FSJBWODESA-N -1 0 379.391 3.695 40 0 GHABRM CCCc1nc(SC(=Cc2ccc(OC(C)C)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000213378791 856457363 /nfs/dbraw/zinc/45/73/63/856457363.db2.gz JSBBHDUIOFDNEL-GDNBJRDFSA-N -1 0 377.466 3.771 40 0 GHABRM Cc1cc(Cl)ccc1OCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001747357 209338144 /nfs/dbraw/zinc/33/81/44/209338144.db2.gz HYPICOQOBKGXGA-KRWDZBQOSA-N -1 0 375.852 3.620 40 0 GHABRM COc1cc(C)c(Br)cc1S(=O)(=O)[N-]c1ccc(Cl)cn1 ZINC000009061824 209247559 /nfs/dbraw/zinc/24/75/59/209247559.db2.gz LEYDRDLFKZNMFZ-UHFFFAOYSA-N -1 0 391.674 3.615 40 0 GHABRM CC(C)(C)OC(=O)N1C[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)[O-] ZINC000039954206 212040282 /nfs/dbraw/zinc/04/02/82/212040282.db2.gz VFLUPEOVUJOYOE-OLZOCXBDSA-N -1 0 375.343 3.547 40 0 GHABRM CC(C)C[C@]1(O)CN(C(=O)OC(C)(C)C)CC[C@@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000257309499 212022889 /nfs/dbraw/zinc/02/28/89/212022889.db2.gz UBEJRZOKCVUASH-UWJYYQICSA-N -1 0 393.480 3.550 40 0 GHABRM Cc1cc(-c2ccccc2C(=O)[O-])nc([C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1 ZINC000257272321 212014988 /nfs/dbraw/zinc/01/49/88/212014988.db2.gz NBZCMYMMPJOAPD-OAHLLOKOSA-N -1 0 381.476 3.902 40 0 GHABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)ncn3C(C)C)c1 ZINC000257250747 212010642 /nfs/dbraw/zinc/01/06/42/212010642.db2.gz JNWHFCUPQGVXDK-UHFFFAOYSA-N -1 0 379.460 3.695 40 0 GHABRM Cc1cc(-c2cccc(C(=O)[O-])c2)nc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1 ZINC000257227623 212006586 /nfs/dbraw/zinc/00/65/86/212006586.db2.gz FQENENDJTUHSLI-KRWDZBQOSA-N -1 0 381.476 3.902 40 0 GHABRM Cc1cc(Nc2cc(-c3ccncc3)nc(NCC(=O)[O-])n2)ccc1C(C)C ZINC000328962103 209153841 /nfs/dbraw/zinc/15/38/41/209153841.db2.gz BHMBHHSNQBTGDA-UHFFFAOYSA-N -1 0 377.448 3.632 40 0 GHABRM Cc1cc(OCC(=O)[O-])c(C)c2c1CC[C@@H]([C@H](C)C(=O)NCc1ccccc1)C2 ZINC000004222655 211538839 /nfs/dbraw/zinc/53/88/39/211538839.db2.gz BTHRYRMFMOCZBT-QFBILLFUSA-N -1 0 395.499 3.824 40 0 biogenic,in-vitro GHABRM COCc1[n-]n2c(nc(CCc3c(C)n[nH]c3C)cc2=O)c1-c1ccc(C)cc1 ZINC000100775676 211390719 /nfs/dbraw/zinc/39/07/19/211390719.db2.gz CTEFUYKBLRPTGC-UHFFFAOYSA-N -1 0 391.475 3.682 40 0 GHABRM CC(C)(C)C1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(F)c(F)c1 ZINC000071980536 211067579 /nfs/dbraw/zinc/06/75/79/211067579.db2.gz BTMCZAXLYVKNHS-FOCKTWCOSA-N -1 0 381.419 3.823 40 0 GHABRM CN(C)c1ccc(C(=O)N2[C@H](C(=O)[O-])COC23CCC(C(C)(C)C)CC3)cc1 ZINC000071980546 211067121 /nfs/dbraw/zinc/06/71/21/211067121.db2.gz QZFJYAAFQPVHOU-OJCRERRGSA-N -1 0 388.508 3.611 40 0 GHABRM O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)c1cccc(Br)c1 ZINC000038580545 210490987 /nfs/dbraw/zinc/49/09/87/210490987.db2.gz OBQRKQQEBABTLR-OAHLLOKOSA-N -1 0 378.222 3.891 40 0 GHABRM CC(C)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccnc2)n1 ZINC000329018326 570212507 /nfs/dbraw/zinc/21/25/07/570212507.db2.gz NPHGGOYDFXXFCH-UHFFFAOYSA-N -1 0 390.274 3.959 40 0 GHABRM O=C(NC[C@H]1CC[C@H](C(=O)[O-])CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000101664283 570278907 /nfs/dbraw/zinc/27/89/07/570278907.db2.gz OXYROOBMMMMYNP-IYBDPMFKSA-N -1 0 389.455 3.918 40 0 GHABRM O=C([O-])CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000113882627 570334602 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856413407 /nfs/dbraw/zinc/41/34/07/856413407.db2.gz WICBAMXFONGPTD-LSHDLFTRSA-N -1 0 397.258 3.979 40 0 GHABRM CCCCC(C)(C)[C@H](O)/C=C\[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000167059479 856454207 /nfs/dbraw/zinc/45/42/07/856454207.db2.gz ZEMOZGYCFBTCMC-NTBBAXRMSA-N -1 0 380.525 3.887 40 0 GHABRM COc1ccc(-c2nc(N3CCCCCC3)sc2CC(=O)[O-])cc1OC ZINC000095097193 860522948 /nfs/dbraw/zinc/52/29/48/860522948.db2.gz OHPNIKARYNHIGQ-UHFFFAOYSA-N -1 0 376.478 3.835 40 0 GHABRM COc1ccc(Br)cc1[C@H]1CCCN1C(=O)C[C@@H](C)CC(=O)[O-] ZINC000579494784 871216586 /nfs/dbraw/zinc/21/65/86/871216586.db2.gz BFPWGQZHYVTIQG-BXUZGUMPSA-N -1 0 384.270 3.622 40 0 GHABRM Cc1ccc([N-]S(=O)(=O)c2cc3c(C)cc(=O)[nH]c3cc2Cl)c(C)c1 ZINC000217429020 893571133 /nfs/dbraw/zinc/57/11/33/893571133.db2.gz NFVVVSCUAYAGDH-UHFFFAOYSA-N -1 0 376.865 3.908 40 0 GHABRM COc1ccc(-c2nc(Nc3ccccc3F)sc2CC(=O)[O-])cc1OC ZINC000408887091 231124569 /nfs/dbraw/zinc/12/45/69/231124569.db2.gz MAKDZMBDBATCNK-UHFFFAOYSA-N -1 0 388.420 3.759 40 0 GHABRM CN1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C1=O ZINC000408543457 530046334 /nfs/dbraw/zinc/04/63/34/530046334.db2.gz RGOXPANGERWYEJ-LZYBPNLTSA-N -1 0 382.397 3.647 40 0 GHABRM O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000001732182 209336711 /nfs/dbraw/zinc/33/67/11/209336711.db2.gz IPNOFHDMQFGWFG-UHFFFAOYSA-N -1 0 391.832 3.757 40 0 GHABRM O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1Cl ZINC000048567796 212057234 /nfs/dbraw/zinc/05/72/34/212057234.db2.gz ZMVXGFAUOUBYCU-UHFFFAOYSA-N -1 0 390.642 3.602 40 0 GHABRM CC(C)(C)OC(=O)N1CCC[C@@](Cc2cc(-c3ccccc3)no2)(C(=O)[O-])C1 ZINC000257197980 212002097 /nfs/dbraw/zinc/00/20/97/212002097.db2.gz OYXNLVINNFCCPS-NRFANRHFSA-N -1 0 386.448 3.986 40 0 GHABRM CCNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccccn2)n1 ZINC000329007168 209156065 /nfs/dbraw/zinc/15/60/65/209156065.db2.gz LHMPZARLSINHOO-UHFFFAOYSA-N -1 0 376.247 3.570 40 0 GHABRM CCOc1c(I)cc(Br)cc1/C=C/C(=O)[O-] ZINC000013747792 211960746 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Cc1nc([N-]c2nc3ccccc3o2)ncc1C(=O)NCCc1cccs1 ZINC000010157589 527004668 /nfs/dbraw/zinc/00/46/68/527004668.db2.gz FJPDQUJDPKLFMF-UHFFFAOYSA-N -1 0 379.445 3.704 40 0 GHABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(-c3ccccc3)[nH]n2)cc1Cl ZINC000408712944 528587828 /nfs/dbraw/zinc/58/78/28/528587828.db2.gz CMTGQGYVBFSPFZ-UHFFFAOYSA-N -1 0 377.853 3.930 40 0 GHABRM CCCCCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3cc(C)ccc3[nH]2)C1 ZINC000514289652 560031890 /nfs/dbraw/zinc/03/18/90/560031890.db2.gz XWWZLKZSMJOQNZ-IRXDYDNUSA-N -1 0 385.508 3.934 40 0 biogenic,in-vitro GHABRM O=C([O-])Cc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000020151981 570244542 /nfs/dbraw/zinc/24/45/42/570244542.db2.gz HHIMVWYNJHIOOK-UHFFFAOYSA-N -1 0 383.256 3.747 40 0 GHABRM COc1cc(C([O-])=CC(=O)CCC(=O)Nc2ccc(Cl)cc2)ccc1O ZINC000104274180 570300607 /nfs/dbraw/zinc/30/06/07/570300607.db2.gz ZJAPVWMSMJPAJN-UHFFFAOYSA-N -1 0 375.808 3.615 40 0 GHABRM CC(C)C(=O)Nc1nc(-c2ccc(Br)cc2)c(CC(=O)[O-])s1 ZINC000085397390 570320353 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-1 0 398.488 3.753 40 0 GHABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1C ZINC000223055216 570440636 /nfs/dbraw/zinc/44/06/36/570440636.db2.gz DVCLOEHVHGXCMR-UHFFFAOYSA-N -1 0 375.475 3.631 40 0 GHABRM CSc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Cl)cc2C)cc1 ZINC000224983683 570541436 /nfs/dbraw/zinc/54/14/36/570541436.db2.gz ILNGYWRKNIZXFB-UHFFFAOYSA-N -1 0 385.894 3.650 40 0 GHABRM COc1cc(C)c(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)c(C)c1 ZINC000225869683 570629052 /nfs/dbraw/zinc/62/90/52/570629052.db2.gz UJSORSRQRBSHGM-UHFFFAOYSA-N -1 0 385.869 3.783 40 0 GHABRM CCOc1cc(C=O)c(Br)cc1OCc1cccc(C(=O)[O-])c1 ZINC000045221782 570646482 /nfs/dbraw/zinc/64/64/82/570646482.db2.gz JSZQUFSNMYDZLE-UHFFFAOYSA-N -1 0 379.206 3.938 40 0 GHABRM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001747365 570717019 /nfs/dbraw/zinc/71/70/19/570717019.db2.gz PUKIGCHCNIOKOQ-ABAIWWIYSA-N -1 0 382.243 3.573 40 0 GHABRM COC(=O)c1sc(Cl)cc1S(=O)(=O)[N-]c1cccc2c(O)cccc12 ZINC000059842277 570739449 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COc1ccc(Cl)cc1NC(=O)c1ccccc1NC(=O)CCCC(=O)[O-] ZINC000008434590 856405424 /nfs/dbraw/zinc/40/54/24/856405424.db2.gz HTXKJVVYCLIHES-UHFFFAOYSA-N -1 0 390.823 3.794 40 0 GHABRM CC(=O)c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(C4CCCC4)C3=O)o2)c1 ZINC000008477283 856407220 /nfs/dbraw/zinc/40/72/20/856407220.db2.gz FXOJAUATXICGNB-LDADJPATSA-N -1 0 392.411 3.554 40 0 GHABRM Cc1ccnc([C@@H]2COCCN2Cc2ccc(-c3ccccc3C(=O)[O-])cc2)n1 ZINC000257230662 212007240 /nfs/dbraw/zinc/00/72/40/212007240.db2.gz GDIHENDVZBCZNM-NRFANRHFSA-N -1 0 389.455 3.724 40 0 GHABRM Cc1ccc(OCc2nc(N3CCc4ccccc4C3)ncc2C(=O)[O-])c(C)c1 ZINC000585265579 570232650 /nfs/dbraw/zinc/23/26/50/570232650.db2.gz OJCSVBVSINYPIO-UHFFFAOYSA-N -1 0 389.455 3.933 40 0 GHABRM Cc1ccccc1CCc1nc(N2CCc3ccccc3CC2)ncc1C(=O)[O-] ZINC000585266268 570233182 /nfs/dbraw/zinc/23/31/82/570233182.db2.gz BOBMRPHUVPYNSG-UHFFFAOYSA-N -1 0 387.483 3.874 40 0 GHABRM Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc(C(=O)[O-])c1O ZINC000020152090 570244670 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397.471 3.699 40 0 GHABRM CC[C@H](C)Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)[O-] ZINC000217585091 222580431 /nfs/dbraw/zinc/58/04/31/222580431.db2.gz QJPZFEFGDWNZHL-AWEZNQCLSA-N -1 0 380.510 3.764 40 0 GHABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)c(OC)cc1C ZINC000223139768 222626358 /nfs/dbraw/zinc/62/63/58/222626358.db2.gz UMIZPPZFARSGKH-HNNXBMFYSA-N -1 0 390.505 3.641 40 0 GHABRM O=C([O-])CNc1nc(Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2)n1 ZINC000328997314 212092081 /nfs/dbraw/zinc/09/20/81/212092081.db2.gz JOQSKTGPKAMZGV-UHFFFAOYSA-N -1 0 389.242 3.534 40 0 GHABRM O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1 ZINC000328964597 212090086 /nfs/dbraw/zinc/09/00/86/212090086.db2.gz BWTPHSHRYGNRRJ-UHFFFAOYSA-N -1 0 388.349 3.824 40 0 GHABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccc(F)cc2)cc1 ZINC000408973172 533180424 /nfs/dbraw/zinc/18/04/24/533180424.db2.gz ZMKVEBVKJNRFAW-UHFFFAOYSA-N -1 0 382.391 3.704 40 0 GHABRM COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000012136890 221157378 /nfs/dbraw/zinc/15/73/78/221157378.db2.gz CFJBEVORCSQAMF-YVLHZVERSA-N -1 0 399.424 3.639 40 0 GHABRM COc1cc(C([O-])=CC(=O)CCC(=O)Nc2ccc(Cl)cc2C)ccc1O ZINC000104942878 222504343 /nfs/dbraw/zinc/50/43/43/222504343.db2.gz DMJTYNSBBPKLQP-UHFFFAOYSA-N -1 0 389.835 3.923 40 0 GHABRM O=C([O-])c1conc1[C@H](O[C@@H]1CCCCO1)c1ccc(Br)cc1 ZINC000504256864 534551575 /nfs/dbraw/zinc/55/15/75/534551575.db2.gz OTYKYJQADOFJHL-UKRRQHHQSA-N -1 0 382.210 3.768 40 0 GHABRM CCCCn1nnc(=NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[n-]1 ZINC000408629148 527717900 /nfs/dbraw/zinc/71/79/00/527717900.db2.gz LZOQZZIUYNFURH-UHFFFAOYSA-N -1 0 380.235 3.714 40 0 GHABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000006352269 529373862 /nfs/dbraw/zinc/37/38/62/529373862.db2.gz NFNLKPMNBBPGGA-GFCCVEGCSA-N -1 0 396.896 3.678 40 0 GHABRM COc1c([C@@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2CO)c1C(=O)[O-] ZINC000207173757 560036314 /nfs/dbraw/zinc/03/63/14/560036314.db2.gz UBLWVDAGKZUFHH-HNNXBMFYSA-N -1 0 390.432 3.772 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O=C([O-])c1ccc(NCCc2ccccc2)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000217504873 222580087 /nfs/dbraw/zinc/58/00/87/222580087.db2.gz CHTAYZIWDCSVCO-UHFFFAOYSA-N -1 0 396.468 3.840 40 0 GHABRM COc1ccccc1C(=O)Nn1c(CCC(=O)[O-])ccc1-c1ccc(C)cc1 ZINC000408969795 231138547 /nfs/dbraw/zinc/13/85/47/231138547.db2.gz UTVDWXQVMWGRRP-UHFFFAOYSA-N -1 0 378.428 3.873 40 0 GHABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O ZINC000409123434 231167276 /nfs/dbraw/zinc/16/72/76/231167276.db2.gz BTTGIUMLHYEDOX-CXUHLZMHSA-N -1 0 387.388 3.526 40 0 GHABRM O=C([O-])CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O ZINC000409127114 231168252 /nfs/dbraw/zinc/16/82/52/231168252.db2.gz CGFALORFZGAZNQ-CXUHLZMHSA-N -1 0 387.388 3.526 40 0 GHABRM O=C([O-])CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O ZINC000409147653 231172097 /nfs/dbraw/zinc/17/20/97/231172097.db2.gz NDBRGZIOKOLFDW-CXUHLZMHSA-N -1 0 387.388 3.526 40 0 GHABRM CCc1cccc(CC)c1[N-]S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000223330022 222630560 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COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(OC3CCCC3)cc2)c1 ZINC000028260620 570453635 /nfs/dbraw/zinc/45/36/35/570453635.db2.gz VBESWDSROZDNKM-UHFFFAOYSA-N -1 0 377.462 3.826 40 0 GHABRM O=C([O-])CCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000008434643 570516664 /nfs/dbraw/zinc/51/66/64/570516664.db2.gz ZKOGNHOSAUNSNS-UHFFFAOYSA-N -1 0 380.322 3.761 40 0 GHABRM CCc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224928492 570538240 /nfs/dbraw/zinc/53/82/40/570538240.db2.gz DZWLDTJFXYXKOG-UHFFFAOYSA-N -1 0 388.272 3.836 40 0 GHABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000001053410 570711555 /nfs/dbraw/zinc/71/15/55/570711555.db2.gz ZRPZUBTZDPFYSY-OVCLIPMQSA-N -1 0 390.798 3.637 40 0 GHABRM CCn1c(C)nc2cc(C(=O)[N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 ZINC000257220247 570762618 /nfs/dbraw/zinc/76/26/18/570762618.db2.gz DKEHFSJSFOZCEJ-UHFFFAOYSA-N -1 0 399.516 3.781 40 0 GHABRM CC(C)[C@@H]1C[C@@]2(CCCN2C(=O)CCC(=O)[O-])CO[C@H]1c1cccc(F)c1 ZINC000257223404 570763116 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FJIWCQCKZRUDNW-WQLSENKSSA-N -1 0 398.282 3.746 40 0 GHABRM C=CCOc1ccc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1Br ZINC000007603509 856394029 /nfs/dbraw/zinc/39/40/29/856394029.db2.gz ZSNVGPGNKBEQGR-JYRVWZFOSA-N -1 0 397.250 3.923 40 0 GHABRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccn1 ZINC000033778608 856439144 /nfs/dbraw/zinc/43/91/44/856439144.db2.gz ALHQKOIEQLCMQE-GZTJUZNOSA-N -1 0 390.399 3.584 40 0 GHABRM CCCC[C@H](C)C[C@H](O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C\C(=O)[O-] ZINC000096481897 856447890 /nfs/dbraw/zinc/44/78/90/856447890.db2.gz OJZYRQPMEIEQFC-RFSOYQBESA-N -1 0 380.525 3.887 40 0 GHABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](C)c1ccccc1 ZINC000217475421 222580513 /nfs/dbraw/zinc/58/05/13/222580513.db2.gz XEAFOHNBYGRISO-KGLIPLIRSA-N -1 0 376.478 3.635 40 0 GHABRM CCn1c2cc(Cl)c(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)cc2oc1=O ZINC000223366100 222631904 /nfs/dbraw/zinc/63/19/04/222631904.db2.gz DACKVNDTPJGOEZ-UHFFFAOYSA-N -1 0 394.880 3.994 40 0 GHABRM O=C([O-])CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccs1 ZINC000225136360 222670311 /nfs/dbraw/zinc/67/03/11/222670311.db2.gz LEWBWVDPOJLUGF-UHFFFAOYSA-N -1 0 399.799 3.700 40 0 GHABRM CC(C)(C)C(=O)N1CCC[C@@H](Cc2cnc(-c3ccccc3C(=O)[O-])cn2)C1 ZINC000257311138 222774544 /nfs/dbraw/zinc/77/45/44/222774544.db2.gz UIDZJZRASLJVST-HNNXBMFYSA-N -1 0 381.476 3.669 40 0 GHABRM O=C([O-])c1cc(NC(=S)NC(=O)c2cccs2)c(Cl)cc1Cl ZINC000020152340 212111659 /nfs/dbraw/zinc/11/16/59/212111659.db2.gz DRCQZNOJZPPYHB-UHFFFAOYSA-N -1 0 375.258 3.880 40 0 GHABRM [O-]c1c(Cl)cc(Nc2cc(-c3cccnc3)nc(NC3CC3)n2)cc1Cl ZINC000328964931 212090301 /nfs/dbraw/zinc/09/03/01/212090301.db2.gz BYPNOVFBAHCQQB-UHFFFAOYSA-N -1 0 388.258 3.713 40 0 GHABRM CCCCCCNC(=O)N[C@H](CCSC(=O)NCCCCCC)C(=O)[O-] ZINC000005418025 220867679 /nfs/dbraw/zinc/86/76/79/220867679.db2.gz GPCVNCYMJWQNPP-OAHLLOKOSA-N -1 0 389.562 3.732 40 0 GHABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000015437515 221336699 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392.780 3.844 40 0 GHABRM COc1ccc(Br)cc1[C@@H]1CCCN1C(=O)C[C@H](C)CC(=O)[O-] ZINC000579494785 871231887 /nfs/dbraw/zinc/23/18/87/871231887.db2.gz BFPWGQZHYVTIQG-FZMZJTMJSA-N -1 0 384.270 3.622 40 0 GHABRM Cc1nc([C@@H](NC(=O)CC2CCC(C(=O)[O-])CC2)c2ccc(Cl)cc2)no1 ZINC000566563711 896379502 /nfs/dbraw/zinc/37/95/02/896379502.db2.gz LBDPODGKXQPBME-AJUCZRQESA-N -1 0 391.855 3.518 40 0 GHABRM CCn1c(COc2ccccc2F)nnc1SCc1ccc(C(=O)[O-])o1 ZINC000408550819 231057409 /nfs/dbraw/zinc/05/74/09/231057409.db2.gz FJMBIOBXHYGFCX-UHFFFAOYSA-N -1 0 377.397 3.600 40 0 GHABRM O=C([O-])c1cnc(NCCOc2ccc(F)cc2)nc1CCCc1ccccc1 ZINC000257210834 222755092 /nfs/dbraw/zinc/75/50/92/222755092.db2.gz BWJHGVUBMZTPJD-UHFFFAOYSA-N -1 0 395.434 3.980 40 0 GHABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cccc(N3CCCC3)c2)cc1 ZINC000257325267 222776940 /nfs/dbraw/zinc/77/69/40/222776940.db2.gz WSEZNVDZYLCSAB-UHFFFAOYSA-N -1 0 386.517 3.703 40 0 GHABRM COc1cc(-c2cc(=O)c3cc(C)c(C)c(C(=O)[O-])c3o2)cc(OC)c1OC ZINC000001620494 212249770 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O=C([O-])C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1Cc1nc2ccccc2[nH]1 ZINC000514290393 560029236 /nfs/dbraw/zinc/02/92/36/560029236.db2.gz XURSDBFQURWLQQ-IRXDYDNUSA-N -1 0 383.492 3.625 40 0 biogenic,in-vitro GHABRM Cc1[nH]c(=S)n(-c2ccc(Cl)c(C(F)(F)F)c2)c(=O)c1CC(=O)[O-] ZINC000020156391 570245017 /nfs/dbraw/zinc/24/50/17/570245017.db2.gz NFJFEQQVFPAOJQ-UHFFFAOYSA-N -1 0 378.759 3.503 40 0 GHABRM COCc1[n-]n2c(nc([C@@H](C)Cn3nccc3C)cc2=O)c1-c1ccc(C)cc1 ZINC000100775667 570277775 /nfs/dbraw/zinc/27/77/75/570277775.db2.gz AOHAMVIVRYEQMJ-HNNXBMFYSA-N -1 0 391.475 3.865 40 0 GHABRM CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccccc1 ZINC000217525290 570317829 /nfs/dbraw/zinc/31/78/29/570317829.db2.gz POEMFEGFOBUKSQ-OAHLLOKOSA-N -1 0 390.505 3.506 40 0 GHABRM CC(C)CNS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)[O-])c1 ZINC000217553653 570318213 /nfs/dbraw/zinc/31/82/13/570318213.db2.gz BOJOCYXAZDXTES-UHFFFAOYSA-N -1 0 380.510 3.622 40 0 GHABRM C[C@@H](NS(=O)(=O)c1ccc(NC2CCCC2)c(C(=O)[O-])c1)c1ccccc1 ZINC000217608871 570319297 /nfs/dbraw/zinc/31/92/97/570319297.db2.gz WMRIYUNOURWTSC-CQSZACIVSA-N -1 0 388.489 3.779 40 0 GHABRM CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccc(Br)s1)C(=O)[O-] ZINC000004241244 570363901 /nfs/dbraw/zinc/36/39/01/570363901.db2.gz DSXHLHPKFMNVDK-OAHLLOKOSA-N -1 0 390.299 3.907 40 0 GHABRM CCOc1cc(C(=O)[O-])cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000007604180 570429031 /nfs/dbraw/zinc/42/90/31/570429031.db2.gz MXLYGKLKGWSTBD-UHFFFAOYSA-N -1 0 394.221 3.564 40 0 GHABRM O=C([O-])c1cccnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000035313072 570467772 /nfs/dbraw/zinc/46/77/72/570467772.db2.gz BUQLXBJIDHZVHI-UHFFFAOYSA-N -1 0 389.433 3.773 40 0 GHABRM Cc1ccnc(NC(=S)N[C@@H](CC(=O)[O-])c2ccc(Cl)cc2Cl)n1 ZINC000225216258 570556987 /nfs/dbraw/zinc/55/69/87/570556987.db2.gz LBXLIPQEJMJKQQ-LBPRGKRZSA-N -1 0 385.276 3.594 40 0 GHABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225702839 570606061 /nfs/dbraw/zinc/60/60/61/570606061.db2.gz MADOYPPWTWGXSB-UHFFFAOYSA-N -1 0 392.502 3.843 40 0 GHABRM COc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)c1 ZINC000059487846 570658220 /nfs/dbraw/zinc/65/82/20/570658220.db2.gz ABIOCCDSAOFWSP-UHFFFAOYSA-N -1 0 390.395 3.898 40 0 GHABRM CCOC(=O)c1c(C)nc(CO)c(C(=O)[O-])c1-c1cccc(Cl)c1Cl ZINC000077285359 570978158 /nfs/dbraw/zinc/97/81/58/570978158.db2.gz YUUOWPFADBOBKZ-UHFFFAOYSA-N -1 0 384.215 3.731 40 0 in-vitro GHABRM CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC1=O ZINC000007928191 856396320 /nfs/dbraw/zinc/39/63/20/856396320.db2.gz RMQUWSOMFQIIGK-QGZVFWFLSA-N -1 0 380.444 3.501 40 0 GHABRM O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 ZINC000007928382 856396607 /nfs/dbraw/zinc/39/66/07/856396607.db2.gz NBEIHNULBJYMSE-NSHDSACASA-N -1 0 393.226 3.683 40 0 GHABRM COc1cc(COc2ccc(/C=C/C(=O)NCCCC(=O)[O-])cc2)ccc1C ZINC000062715724 856820206 /nfs/dbraw/zinc/82/02/06/856820206.db2.gz YCVVMOWQAGPCLW-FMIVXFBMSA-N -1 0 383.444 3.577 40 0 GHABRM O=C1N/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000409016536 231146555 /nfs/dbraw/zinc/14/65/55/231146555.db2.gz DFGOBZKEKYGHJU-VGOFMYFVSA-N -1 0 381.190 3.931 40 0 GHABRM O=C([O-])CN1C(=O)S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000409144803 231170987 /nfs/dbraw/zinc/17/09/87/231170987.db2.gz PEFMHTDZHDFYPM-VCHYOVAHSA-N -1 0 392.436 3.811 40 0 GHABRM C[C@@H](CC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000253610271 222743835 /nfs/dbraw/zinc/74/38/35/222743835.db2.gz KFMBVCVREUOCAU-URGXPQMMSA-N -1 0 376.537 3.864 40 0 GHABRM CC(C)n1cnc2cc(C(=O)N(CC(=O)[O-])Cc3cc(F)cc(F)c3)ccc21 ZINC000257201145 222754346 /nfs/dbraw/zinc/75/43/46/222754346.db2.gz AGMMKPIDFXCKIW-UHFFFAOYSA-N -1 0 387.386 3.622 40 0 GHABRM COc1cc(/C(=C/c2ccccc2N)C(=O)[O-])cc(Br)c1OC ZINC000001666632 212251940 /nfs/dbraw/zinc/25/19/40/212251940.db2.gz XMHSSYYKBDBYIO-GHXNOFRVSA-N -1 0 378.222 3.674 40 0 GHABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)C)cc1C(C)C ZINC000408679549 533072030 /nfs/dbraw/zinc/07/20/30/533072030.db2.gz NRDBJEFQBOZURC-UHFFFAOYSA-N -1 0 390.505 3.758 40 0 GHABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccccc2C)cc1 ZINC000408969872 533181469 /nfs/dbraw/zinc/18/14/69/533181469.db2.gz VZWQMPUAMVVQCT-UHFFFAOYSA-N -1 0 378.428 3.873 40 0 GHABRM O=C(NCCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000013632434 221278363 /nfs/dbraw/zinc/27/83/63/221278363.db2.gz PVNSXDGQLWBUNU-UHFFFAOYSA-N -1 0 394.496 3.850 40 0 GHABRM CC(C)c1ccc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)n2)cc1 ZINC000017078909 221377230 /nfs/dbraw/zinc/37/72/30/221377230.db2.gz QGYBQIBQXQSKFO-HZMVEIRTSA-N -1 0 386.473 3.750 40 0 GHABRM CCOc1cccc([N-]S(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000055652113 222023674 /nfs/dbraw/zinc/02/36/74/222023674.db2.gz JQGGVYDHBOOBMO-UHFFFAOYSA-N -1 0 386.267 3.657 40 0 GHABRM COc1ccc(-c2noc(C(=O)[O-])c2[C@@H](C)NC(=O)c2cc(C)oc2C)cc1 ZINC000096296828 222409945 /nfs/dbraw/zinc/40/99/45/222409945.db2.gz CMISXFJBSTWDQM-LLVKDONJSA-N -1 0 384.388 3.749 40 0 biogenic,in-vitro GHABRM [O-]c1c(Cl)cc(Nc2cc(-c3ccccn3)nc(NC3CC3)n2)cc1Cl ZINC000329053983 570215709 /nfs/dbraw/zinc/21/57/09/570215709.db2.gz VITORBFJSCEQKJ-UHFFFAOYSA-N -1 0 388.258 3.713 40 0 GHABRM CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020107976 570239915 /nfs/dbraw/zinc/23/99/15/570239915.db2.gz DGGBIHWNLMDTMM-UHFFFAOYSA-N -1 0 399.497 3.857 40 0 GHABRM Cc1cc(C)c(OCC(=O)Nc2cccc(C(=O)[O-])c2)c(Br)c1 ZINC000020144415 570243752 /nfs/dbraw/zinc/24/37/52/570243752.db2.gz UMKLKHYOUGSIAN-UHFFFAOYSA-N -1 0 378.222 3.782 40 0 GHABRM CCOC(=O)N[C@H](c1c(C)[n-]n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl ZINC000100015417 570264831 /nfs/dbraw/zinc/26/48/31/570264831.db2.gz IAOAPDJOHWRFIF-NWDGAFQWSA-N -1 0 392.670 3.510 40 0 GHABRM CCOC(=O)N[C@H](c1c(C)[n-]n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl ZINC000004280920 570365323 /nfs/dbraw/zinc/36/53/23/570365323.db2.gz IAOAPDJOHWRFIF-VXGBXAGGSA-N -1 0 392.670 3.510 40 0 GHABRM O=C([O-])Cn1c(Br)nc2ccc(Br)c3cccc1c23 ZINC000004451542 570375621 /nfs/dbraw/zinc/37/56/21/570375621.db2.gz VXCSAJXGHVLELO-UHFFFAOYSA-N -1 0 384.027 3.799 40 0 GHABRM CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000222758860 570424489 /nfs/dbraw/zinc/42/44/89/570424489.db2.gz QTQUCIJWVYZKJR-ROUUACIJSA-N -1 0 379.441 3.642 40 0 GHABRM COC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000223648940 570476710 /nfs/dbraw/zinc/47/67/10/570476710.db2.gz JRYLKYUDPYCEQD-UHFFFAOYSA-N -1 0 390.244 3.589 40 0 GHABRM CCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)[O-])c1 ZINC000006891120 570752978 /nfs/dbraw/zinc/75/29/78/570752978.db2.gz LWUOLKGJDBEFBB-UHFFFAOYSA-N -1 0 392.864 3.954 40 0 GHABRM COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)[O-])c1 ZINC000008434559 570769889 /nfs/dbraw/zinc/76/98/89/570769889.db2.gz RYROSPWGEHXGJP-UHFFFAOYSA-N -1 0 390.395 3.898 40 0 GHABRM CC[C@H](O)Cn1nc(-c2cc(C(=O)[O-])ccc2OC)cc1-c1ccccc1OC ZINC000257285966 570775998 /nfs/dbraw/zinc/77/59/98/570775998.db2.gz PJOTXAGVEOAOAL-HNNXBMFYSA-N -1 0 396.443 3.703 40 0 GHABRM CC[C@H](O)Cn1nc(-c2cc(CC(=O)[O-])ccc2OC)cc1-c1cccc(F)c1 ZINC000257343965 570784942 /nfs/dbraw/zinc/78/49/42/570784942.db2.gz ZVDGQBASWKBVPA-KRWDZBQOSA-N -1 0 398.434 3.763 40 0 GHABRM CC(C)(C)NC(=O)c1ccccc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000014291510 570882040 /nfs/dbraw/zinc/88/20/40/570882040.db2.gz UWRRRDWGRBNZIL-UHFFFAOYSA-N -1 0 380.897 3.810 40 0 GHABRM COc1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1OCC(=O)[O-] ZINC000006441246 856380468 /nfs/dbraw/zinc/38/04/68/856380468.db2.gz ARCLKPRCZBVZFX-KEBDBYFISA-N -1 0 383.429 3.728 40 0 GHABRM Cc1nnc(S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)[O-])o1 ZINC000007365756 856392855 /nfs/dbraw/zinc/39/28/55/856392855.db2.gz CEOZANIFGDZKJO-REZTVBANSA-N -1 0 399.428 3.732 40 0 GHABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)cc1 ZINC000052411136 856443006 /nfs/dbraw/zinc/44/30/06/856443006.db2.gz SRVNVPKFSDOVGL-UHFFFAOYSA-N -1 0 378.519 3.738 40 0 GHABRM CC(C)c1ccc(NC(=O)c2cnc([N-]S(=O)(=O)c3ccccc3)nc2)cc1 ZINC000107777242 856449304 /nfs/dbraw/zinc/44/93/04/856449304.db2.gz DJSRAEHVWMKGFV-UHFFFAOYSA-N -1 0 396.472 3.653 40 0 GHABRM O=C([O-])CCC/C=C\C[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCCC1 ZINC000027646436 856458092 /nfs/dbraw/zinc/45/80/92/856458092.db2.gz WVYOVLOAXIHCDB-SSPFYIBPSA-N -1 0 378.509 3.641 40 0 in-vitro GHABRM C[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)[O-])c1ccccc1 ZINC000217565034 222580128 /nfs/dbraw/zinc/58/01/28/222580128.db2.gz NJDBECKHCUUVIP-CYBMUJFWSA-N -1 0 376.478 3.635 40 0 GHABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCCC2)ccc1NC1CCCCC1 ZINC000217579109 222580487 /nfs/dbraw/zinc/58/04/87/222580487.db2.gz XLQHWOMTZTUIGC-UHFFFAOYSA-N -1 0 380.510 3.740 40 0 GHABRM O=C([O-])CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O ZINC000409144888 231170705 /nfs/dbraw/zinc/17/07/05/231170705.db2.gz ONMNLGKLPOVJPC-CXUHLZMHSA-N -1 0 387.388 3.526 40 0 GHABRM O=C(NC1CCCC1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409380316 231198245 /nfs/dbraw/zinc/19/82/45/231198245.db2.gz CEDACOHTUJHBNO-UHFFFAOYSA-N -1 0 378.881 3.813 40 0 GHABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)cc(OC)cc1C ZINC000224048099 222649870 /nfs/dbraw/zinc/64/98/70/222649870.db2.gz HNIPFLYWACIRCV-UHFFFAOYSA-N -1 0 390.505 3.643 40 0 GHABRM CC(C)(C)OC(=O)N1CCC[C@](Cc2cc(-c3ccccc3)no2)(C(=O)[O-])C1 ZINC000257197981 222752207 /nfs/dbraw/zinc/75/22/07/222752207.db2.gz OYXNLVINNFCCPS-OAQYLSRUSA-N -1 0 386.448 3.986 40 0 GHABRM O=C([O-])CNc1nc(Nc2cc(Cl)ccc2Cl)cc(-c2ccccc2)n1 ZINC000329056630 212094789 /nfs/dbraw/zinc/09/47/89/212094789.db2.gz VSQVWPZQRZCCRH-UHFFFAOYSA-N -1 0 389.242 3.534 40 0 GHABRM COc1ccc(S(=O)(=O)[N-]c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1C ZINC000408713042 533071161 /nfs/dbraw/zinc/07/11/61/533071161.db2.gz HTXYNMIRQPWLPX-UHFFFAOYSA-N -1 0 377.853 3.848 40 0 GHABRM O=C([O-])CCn1c2ccccc2nc1SCCOc1ccc(Cl)cc1 ZINC000006112547 220921391 /nfs/dbraw/zinc/92/13/91/220921391.db2.gz SRDUOESADMQDHQ-UHFFFAOYSA-O -1 0 377.873 3.755 40 0 GHABRM [O-]c1c(Cl)cc(-c2nc3cnccn3c2NC[C@H]2CCCO2)cc1Cl ZINC000012113832 221152109 /nfs/dbraw/zinc/15/21/09/221152109.db2.gz MKSNNKZSCDYMDH-LLVKDONJSA-N -1 0 379.247 4.000 40 0 GHABRM CCOc1cc(CCC(=O)N2CCCc3c(Cl)cc(Cl)c([O-])c32)on1 ZINC000012290733 221174315 /nfs/dbraw/zinc/17/43/15/221174315.db2.gz XDZBXZKDEHYOJJ-UHFFFAOYSA-N -1 0 385.247 3.998 40 0 GHABRM COCc1[n-]n2c(nc(-c3cccnc3OC)cc2=O)c1-c1ccc(Cl)cc1 ZINC000019594261 221434218 /nfs/dbraw/zinc/43/42/18/221434218.db2.gz VYOGIGMZRCBKEN-UHFFFAOYSA-N -1 0 396.834 3.972 40 0 GHABRM CC(C)(C)OC(=O)C[C@](NC(=O)OCc1ccccc1)(C(=O)[O-])C(C)(C)C ZINC000064219531 222070886 /nfs/dbraw/zinc/07/08/86/222070886.db2.gz ZHGNHTWIPSVANW-FQEVSTJZSA-N -1 0 379.453 3.514 40 0 GHABRM CCOc1ccc2nc([N-]S(=O)(=O)c3ccc(C)cc3OC)sc2c1 ZINC000072414470 222257512 /nfs/dbraw/zinc/25/75/12/222257512.db2.gz XQPMDNAZASUCDJ-UHFFFAOYSA-N -1 0 378.475 3.813 40 0 GHABRM CCc1[n-]n2c(nc(C[C@H](C)n3nc(C)nc3C)cc2=O)c1-c1ccccc1 ZINC000100776453 222462269 /nfs/dbraw/zinc/46/22/69/222462269.db2.gz BIIGCVCFCVFCKL-ZDUSSCGKSA-N -1 0 376.464 3.676 40 0 GHABRM CCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@H](C)c1ccccc1 ZINC000217420467 528553602 /nfs/dbraw/zinc/55/36/02/528553602.db2.gz CNJBWOBXYIDZHZ-CQSZACIVSA-N -1 0 376.478 3.636 40 0 GHABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccccc1Cl ZINC000020151719 570244416 /nfs/dbraw/zinc/24/44/16/570244416.db2.gz GNSZNYYLCXRZIT-UHFFFAOYSA-N -1 0 399.255 3.827 40 0 GHABRM O=C([O-])c1cc(NC(=S)NC(=O)COc2ccccc2)c(Cl)cc1Cl ZINC000020153580 570245161 /nfs/dbraw/zinc/24/51/61/570245161.db2.gz DQXQWTOCUWDPDK-UHFFFAOYSA-N -1 0 399.255 3.584 40 0 GHABRM O=S(=O)([N-]c1ccccc1)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl ZINC000005260265 570251921 /nfs/dbraw/zinc/25/19/21/570251921.db2.gz XUKSEYWJJJLKOP-UHFFFAOYSA-N -1 0 390.569 3.958 40 0 GHABRM Cc1ccc(-c2c[n-]n3c2nc([C@H](C)n2ncc4ccccc4c2=O)cc3=O)cc1 ZINC000100223684 570269486 /nfs/dbraw/zinc/26/94/86/570269486.db2.gz IDRZDCOUOOAFDD-HNNXBMFYSA-N -1 0 397.438 3.730 40 0 GHABRM O=C([O-])c1ccc(Cl)cc1NC=Cc1nnnn1-c1ccc(Cl)cc1 ZINC000101004030 570280219 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