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([N-][N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCC1 ZINC000029048673 1079926047 /nfs/dbraw/zinc/92/60/47/1079926047.db2.gz UQWHGFBEZMLANT-UHFFFAOYSA-N -2 3 417.509 0.207 20 0 HCADHL CCOC(=O)CSc1nnc([N-]C(=O)c2ccc(S(=O)(=O)[N-]C)o2)s1 ZINC000030602392 1079686607 /nfs/dbraw/zinc/68/66/07/1079686607.db2.gz FKZBVMIGEZEACQ-UHFFFAOYSA-N -2 3 406.467 0.947 20 0 HCADHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)c([N-]S(C)(=O)=O)c2)cn1C ZINC000031668433 1079707731 /nfs/dbraw/zinc/70/77/31/1079707731.db2.gz KJIMARDOKVDUBY-UHFFFAOYSA-N -2 3 416.481 0.566 20 0 HCADHL CNC(=O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000031907406 1077543548 /nfs/dbraw/zinc/54/35/48/1077543548.db2.gz CMPUHEVYMCNEHW-UHFFFAOYSA-N -2 3 408.392 0.577 20 0 HCADHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)c2ccc3ccccc3n2)cc1C(N)=O ZINC000032080888 1080007772 /nfs/dbraw/zinc/00/77/72/1080007772.db2.gz PMZDUYRNHOTZRF-UHFFFAOYSA-N -2 3 400.416 0.966 20 0 HCADHL O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-][N-]C(=O)c3ccccn3)cc2)C1 ZINC000032080893 1080007841 /nfs/dbraw/zinc/00/78/41/1080007841.db2.gz VIWGSOLUZOECQD-NSHDSACASA-N -3 3 404.404 0.142 20 0 HCADHL O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-][N-]C(=O)c3ccccc3F)cc2)C1 ZINC000032082022 1080007808 /nfs/dbraw/zinc/00/78/08/1080007808.db2.gz LJFHSXPVRJAWGY-NSHDSACASA-N -3 3 421.406 0.887 20 0 HCADHL O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-][N-]C(=O)c3ccccc3F)cc2)C1 ZINC000032082024 1080007641 /nfs/dbraw/zinc/00/76/41/1080007641.db2.gz LJFHSXPVRJAWGY-LLVKDONJSA-N -3 3 421.406 0.887 20 0 HCADHL Cc1ccc(S(=O)(=O)[N-][N-]C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000032532199 1075413920 /nfs/dbraw/zinc/41/39/20/1075413920.db2.gz QUEWHGRRVRGNFC-UHFFFAOYSA-N -2 3 417.534 0.995 20 0 HCADHL O=C([N-][N-]S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1F ZINC000032586600 1077972640 /nfs/dbraw/zinc/97/26/40/1077972640.db2.gz NKPIXMXBDUCILC-UHFFFAOYSA-N -2 3 407.423 0.921 20 0 HCADHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)c2csc(N3CCOCC3)n2)cc1F ZINC000032588001 1077973128 /nfs/dbraw/zinc/97/31/28/1077973128.db2.gz HKKCMVPIKUNGNV-UHFFFAOYSA-N -2 3 416.456 0.751 20 0 HCADHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)c2csc(N3CCOCC3)n2)cc1C ZINC000032588004 1077973232 /nfs/dbraw/zinc/97/32/32/1077973232.db2.gz MQBPHJXQUAZHBT-UHFFFAOYSA-N -2 3 412.493 0.920 20 0 HCADHL CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000032595855 1079725927 /nfs/dbraw/zinc/72/59/27/1079725927.db2.gz VAMYFHZWLYTBCO-UHFFFAOYSA-N -2 3 410.433 0.389 20 0 HCADHL CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000036833147 1079741418 /nfs/dbraw/zinc/74/14/18/1079741418.db2.gz PZWARPXOJSBTLH-UHFFFAOYSA-N -2 3 405.479 0.506 20 0 HCADHL COc1ccc(S(=O)(=O)[N-]c2ccc(CS(N)(=O)=O)cc2)cc1C(=O)[O-] ZINC000042795185 1079775001 /nfs/dbraw/zinc/77/50/01/1079775001.db2.gz VUDSGOZYTOFMAL-UHFFFAOYSA-N -2 3 400.434 0.983 20 0 HCADHL COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(N)(=O)=O)c2)cc1C(=O)[O-] ZINC000055565179 1080209624 /nfs/dbraw/zinc/20/96/24/1080209624.db2.gz GURQIOQOGNHLMZ-UHFFFAOYSA-N -2 3 416.433 0.850 20 0 HCADHL COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1OCC(N)=O ZINC000055606165 1080211896 /nfs/dbraw/zinc/21/18/96/1080211896.db2.gz KBDGHAZRRSSRIK-UHFFFAOYSA-N -2 3 410.404 0.824 20 0 HCADHL NC(=O)COc1ccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1 ZINC000057117253 1079867424 /nfs/dbraw/zinc/86/74/24/1079867424.db2.gz DERUMAWEAIHXTI-UHFFFAOYSA-N -2 3 408.388 0.821 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(-n3cncn3)nc2)c(F)c1 ZINC000057117305 1079867392 /nfs/dbraw/zinc/86/73/92/1079867392.db2.gz ALFSHGZAZGOQDB-UHFFFAOYSA-N -2 3 412.428 0.974 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccc2-n2cnnn2)c(F)c1 ZINC000057118481 1079867484 /nfs/dbraw/zinc/86/74/84/1079867484.db2.gz FTJBKYWFLPDPKU-UHFFFAOYSA-N -2 3 412.428 0.974 20 0 HCADHL COC(=O)Cn1cc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)cn1 ZINC000057119819 1079867439 /nfs/dbraw/zinc/86/74/39/1079867439.db2.gz TWRFJLDZLOAJKU-UHFFFAOYSA-N -2 3 406.417 0.368 20 0 HCADHL COc1ccc([N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1[N-]S(C)(=O)=O ZINC000060165913 1079896332 /nfs/dbraw/zinc/89/63/32/1079896332.db2.gz OXDXJCVYZLYBBU-UHFFFAOYSA-N -2 3 424.464 0.843 20 0 HCADHL O=C([O-])c1cc(S(=O)(=O)[N-][N-]C(=O)CCOc2ccccc2)cc2c1OCCO2 ZINC000060838493 1073435519 /nfs/dbraw/zinc/43/55/19/1073435519.db2.gz PBDWEJOFYJEROE-UHFFFAOYSA-N -3 3 422.415 0.935 20 0 HCADHL COC(=O)C=Cc1cc(OC)c(OC)c(S(=O)(=O)[N-][N-]C(=O)NC(C)C)c1 ZINC000062930795 1074250745 /nfs/dbraw/zinc/25/07/45/1074250745.db2.gz JYFDGIZYUFILKW-VOTSOKGWSA-N -2 3 401.441 0.791 20 0 HCADHL COc1ccc(S(=O)(=O)[N-]c2cccc(CS(N)(=O)=O)c2)cc1C(=O)[O-] ZINC000062930969 1079926657 /nfs/dbraw/zinc/92/66/57/1079926657.db2.gz CPVWSCUEHRDVKL-UHFFFAOYSA-N -2 3 400.434 0.983 20 0 HCADHL NS(=O)(=O)Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000062930970 1079926619 /nfs/dbraw/zinc/92/66/19/1079926619.db2.gz WUGVFQHHQLZERK-UHFFFAOYSA-N -2 3 400.434 0.739 20 0 HCADHL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(CS(N)(=O)=O)c1 ZINC000062930982 1079926883 /nfs/dbraw/zinc/92/68/83/1079926883.db2.gz DIEJWCCEIRKEPL-UHFFFAOYSA-N -2 3 400.434 0.988 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)[N-]NC(=O)[C@@H]1COc2ccccc2O1 ZINC000063492223 1074371921 /nfs/dbraw/zinc/37/19/21/1074371921.db2.gz XCOQMHHDBFRQIS-HNNXBMFYSA-N -2 3 409.395 0.798 20 0 HCADHL CNC(=O)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000063778786 1074444534 /nfs/dbraw/zinc/44/45/34/1074444534.db2.gz LMCGKTNVWPSQDC-UHFFFAOYSA-N -2 3 422.419 0.967 20 0 HCADHL NS(=O)(=O)c1ccc(=N[N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)[nH]c1 ZINC000063877558 1074478139 /nfs/dbraw/zinc/47/81/39/1074478139.db2.gz MPMXLRZTISGXQB-UHFFFAOYSA-N -2 3 424.819 0.525 20 0 HCADHL CCS(=O)(=O)CCOc1ccc(S(=O)(=O)[N-][N-]C(=O)C2CCCC2)cc1 ZINC000063877567 1074478177 /nfs/dbraw/zinc/47/81/77/1074478177.db2.gz JRAZKXULIJUTDE-UHFFFAOYSA-N -2 3 404.510 1.000 20 0 HCADHL CCCCNC(=O)[N-][N-]S(=O)(=O)c1ccc(OCCS(=O)(=O)CC)cc1 ZINC000063877947 1074478160 /nfs/dbraw/zinc/47/81/60/1074478160.db2.gz QURSZXLXOFLVJC-UHFFFAOYSA-N -2 3 407.514 0.793 20 0 HCADHL CCS(=O)(=O)CCOc1ccc(S(=O)(=O)[N-][N-]C(=O)NCC2CC2)cc1 ZINC000063877969 1074478196 /nfs/dbraw/zinc/47/81/96/1074478196.db2.gz FBLCUDOSKYEQMC-UHFFFAOYSA-N -2 3 405.498 0.403 20 0 HCADHL CCCCNC(=O)[N-][N-]S(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1 ZINC000064375452 1079272366 /nfs/dbraw/zinc/27/23/66/1079272366.db2.gz ULDSUHGAFGARMC-INIZCTEOSA-N -2 3 413.456 0.042 20 0 HCADHL CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2[N-]S(C)(=O)=O)c1 ZINC000064475758 1079963399 /nfs/dbraw/zinc/96/33/99/1079963399.db2.gz CPJONXCXKUOMEH-UHFFFAOYSA-N -2 3 419.506 0.767 20 0 HCADHL CNS(=O)(=O)c1cccc(S(=O)(=O)[N-][N-]C(=O)NCCc2cccs2)c1 ZINC000064477338 1078503672 /nfs/dbraw/zinc/50/36/72/1078503672.db2.gz BJGFUDCJVVKDMZ-UHFFFAOYSA-N -2 3 418.522 0.391 20 0 HCADHL CNS(=O)(=O)c1cccc(S(=O)(=O)[N-][N-]C(=O)CCOc2ccccc2)c1 ZINC000064477564 1078503428 /nfs/dbraw/zinc/50/34/28/1078503428.db2.gz LYFICLABAQMEFL-UHFFFAOYSA-N -2 3 413.477 0.373 20 0 HCADHL O=C([O-])c1cc(S(=O)(=O)[N-][C@@H]2CCCS(=O)(=O)C2)c(Br)o1 ZINC000069142491 1078811272 /nfs/dbraw/zinc/81/12/72/1078811272.db2.gz NTFNZLSVVKNZSO-ZCFIWIBFSA-N -2 3 402.244 0.596 20 0 HCADHL O=C([O-])c1cc(S(=O)(=O)[N-][C@H]2CCCS(=O)(=O)C2)c(Br)o1 ZINC000069142493 1078811417 /nfs/dbraw/zinc/81/14/17/1078811417.db2.gz NTFNZLSVVKNZSO-LURJTMIESA-N -2 3 402.244 0.596 20 0 HCADHL COc1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c(C(N)=O)cc1OC ZINC000111213282 1080508896 /nfs/dbraw/zinc/50/88/96/1080508896.db2.gz JGSJUFGHAYTBAZ-UHFFFAOYSA-N -2 3 405.388 0.487 20 0 HCADHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)cc1S(N)(=O)=O ZINC000111214316 1080508702 /nfs/dbraw/zinc/50/87/02/1080508702.db2.gz RRJNXTXUKXBXCS-UHFFFAOYSA-N -2 3 411.417 0.027 20 0 HCADHL Cn1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2Br)c(=O)n(C)c1=O ZINC000326193445 1079087404 /nfs/dbraw/zinc/08/74/04/1079087404.db2.gz ODQOAJAIVHBQGH-UHFFFAOYSA-N -2 3 418.225 0.346 20 0 HCADHL CCO[C@@H]1C[C@](NC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)(C(=O)[O-])C1(C)C ZINC000439719289 939201080 /nfs/dbraw/zinc/20/10/80/939201080.db2.gz ZFWKBSJDPGNPQI-BFCNOCSMSA-N -2 3 417.484 0.733 20 0 HCADHL CCO[C@@H]1C[C@@](NC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)(C(=O)[O-])C1(C)C ZINC000439719304 939200997 /nfs/dbraw/zinc/20/09/97/939200997.db2.gz ZFWKBSJDPGNPQI-GSDQYQHOSA-N -2 3 417.484 0.733 20 0 HCADHL CCO[C@@H]1C[C@](NC(=O)[C@@H](C)[N-]S(=O)(=O)c2c(C)noc2C)(C(=O)[O-])C1(C)C ZINC000439719305 939201057 /nfs/dbraw/zinc/20/10/57/939201057.db2.gz ZFWKBSJDPGNPQI-HSOHIQCKSA-N -2 3 417.484 0.733 20 0 HCADHL CCO[C@@H]1C[C@@](NC(=O)[C@@H](C)[N-]S(=O)(=O)c2c(C)noc2C)(C(=O)[O-])C1(C)C ZINC000439719307 939201108 /nfs/dbraw/zinc/20/11/08/939201108.db2.gz ZFWKBSJDPGNPQI-ILMHXZGMSA-N -2 3 417.484 0.733 20 0 HCADHL COC(=O)[C@@H](CC(F)(F)F)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000462681444 1075485195 /nfs/dbraw/zinc/48/51/95/1075485195.db2.gz LKEQBQCSPWYLLR-SECBINFHSA-N -2 3 422.378 0.970 20 0 HCADHL COC(=O)[C@H](CC(F)(F)F)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000462681446 1075485139 /nfs/dbraw/zinc/48/51/39/1075485139.db2.gz LKEQBQCSPWYLLR-VIFPVBQESA-N -2 3 422.378 0.970 20 0 HCADHL CNS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc([O-])ccc2C(=O)OC)cc1 ZINC000463383481 1075713244 /nfs/dbraw/zinc/71/32/44/1075713244.db2.gz ZUCFDFAILWZMPX-UHFFFAOYSA-N -2 3 400.434 0.888 20 0 HCADHL CN(c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O)S(C)(=O)=O ZINC000466266593 1081050691 /nfs/dbraw/zinc/05/06/91/1081050691.db2.gz TYOJTDRFGJSZMA-UHFFFAOYSA-N -2 3 409.445 0.767 20 0 HCADHL COc1ccc(S(C)(=O)=O)cc1C(=O)[N-]c1nnc([N-]S(C)(=O)=O)s1 ZINC000492126923 1077278394 /nfs/dbraw/zinc/27/83/94/1077278394.db2.gz KQQWQMGJFIIRCT-UHFFFAOYSA-N -2 3 406.467 0.574 20 0 HCADHL Cc1oc(C(=O)[N-]c2n[n-]c(S(C)(=O)=O)n2)cc1S(=O)(=O)N1CCCC1 ZINC000492195055 1077281526 /nfs/dbraw/zinc/28/15/26/1077281526.db2.gz IEVRRVUPBCYZOQ-UHFFFAOYSA-N -2 3 403.442 0.146 20 0 HCADHL O=C(CNC(=O)c1ncccc1[O-])NCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000495325233 1077809548 /nfs/dbraw/zinc/80/95/48/1077809548.db2.gz IXFBKJLJMCPIAI-UHFFFAOYSA-N -2 3 418.884 0.327 20 0 HCADHL CN(C)C1CN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4nnn([O-])c4c3)c2)C1 ZINC000497711082 1078308103 /nfs/dbraw/zinc/30/81/03/1078308103.db2.gz QJSDKPNMGVJWRK-UHFFFAOYSA-N -2 3 416.463 0.855 20 0 HCADHL Cc1noc(=NC([O-])=CSc2nnc(N3CCOCC3)n2CC(F)(F)F)[n-]1 ZINC000498299342 1078466698 /nfs/dbraw/zinc/46/66/98/1078466698.db2.gz OHTOANLRRRTROP-UHFFFAOYSA-N -2 3 407.378 0.521 20 0 HCADHL COCCS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000499276707 1079128048 /nfs/dbraw/zinc/12/80/48/1079128048.db2.gz SMPMNPNLNQEOHW-UHFFFAOYSA-N -2 3 424.456 0.791 20 0 HCADHL CC(C)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)C(=O)[O-] ZINC000534064519 1074544022 /nfs/dbraw/zinc/54/40/22/1074544022.db2.gz SSRYFVSBXLDXBM-NSHDSACASA-N -2 3 418.415 0.915 20 0 HCADHL CCOC(=O)CSc1nnc([N-]C(=O)c2coc(S(=O)(=O)[N-]C)c2)s1 ZINC000534389636 1074606244 /nfs/dbraw/zinc/60/62/44/1074606244.db2.gz CXSQKTVOQLQICH-UHFFFAOYSA-N -2 3 406.467 0.947 20 0 HCADHL CC(C)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)C(=O)[O-] ZINC000534799889 1074706757 /nfs/dbraw/zinc/70/67/57/1074706757.db2.gz SSRYFVSBXLDXBM-LLVKDONJSA-N -2 3 418.415 0.915 20 0 HCADHL O=C(Cn1cc(Br)c(=O)[n-]c1=O)N=c1nc(-c2cccnc2)[n-]s1 ZINC000535231926 1074766846 /nfs/dbraw/zinc/76/68/46/1074766846.db2.gz XECZYGULOXJBTF-UHFFFAOYSA-N -2 3 409.225 0.686 20 0 HCADHL CN(CCC(=O)[O-])S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000535511644 1074812574 /nfs/dbraw/zinc/81/25/74/1074812574.db2.gz PFDSIJOGRYFUGD-UHFFFAOYSA-N -2 3 404.388 0.622 20 0 HCADHL C[C@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000535512468 1074812584 /nfs/dbraw/zinc/81/25/84/1074812584.db2.gz SMEPQVKYNHYUFB-MRVPVSSYSA-N -2 3 404.388 0.621 20 0 HCADHL C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000535512477 1074812537 /nfs/dbraw/zinc/81/25/37/1074812537.db2.gz SMEPQVKYNHYUFB-QMMMGPOBSA-N -2 3 404.388 0.621 20 0 HCADHL COCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccnc2OC)cc1 ZINC000539553216 1075376653 /nfs/dbraw/zinc/37/66/53/1075376653.db2.gz LSEDGNNRFSFRDF-UHFFFAOYSA-N -2 3 402.454 0.674 20 0 HCADHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc(C[C@@H]3NC(=O)NC3=O)cc2)cc1 ZINC000539854750 1075494691 /nfs/dbraw/zinc/49/46/91/1075494691.db2.gz PTKJQVXYQDFUQV-HNNXBMFYSA-N -2 3 419.415 0.701 20 0 HCADHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc(C[C@H]3NC(=O)NC3=O)cc2)cc1 ZINC000539854752 1075494606 /nfs/dbraw/zinc/49/46/06/1075494606.db2.gz PTKJQVXYQDFUQV-OAHLLOKOSA-N -2 3 419.415 0.701 20 0 HCADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)NCCOCC(N)=O)c1 ZINC000539881212 1075501557 /nfs/dbraw/zinc/50/15/57/1075501557.db2.gz AHJMGKNRQYOMIJ-UHFFFAOYSA-N -2 3 423.447 0.433 20 0 HCADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)NC2(C(N)=O)CC2)c1 ZINC000539881618 1075501632 /nfs/dbraw/zinc/50/16/32/1075501632.db2.gz MHQAJGRJISUPMK-UHFFFAOYSA-N -2 3 405.432 0.949 20 0 HCADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)NCCn2ncnn2)c1 ZINC000539885958 1075502870 /nfs/dbraw/zinc/50/28/70/1075502870.db2.gz PDRWSKDKSXZHFC-UHFFFAOYSA-N -2 3 418.435 0.618 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-] ZINC000540051586 1075549640 /nfs/dbraw/zinc/54/96/40/1075549640.db2.gz NZHHDNGXSRPUDX-UHFFFAOYSA-N -2 3 403.413 0.803 20 0 HCADHL O=C([O-])CNC(=O)c1ccc(S(=O)(=O)[N-]c2cc(-n3cnnn3)ccc2F)cc1 ZINC000540294314 1075618248 /nfs/dbraw/zinc/61/82/48/1075618248.db2.gz YVTKBZMZGRDJAF-UHFFFAOYSA-N -2 3 420.382 0.417 20 0 HCADHL COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(OCC(N)=O)c2)cc1CC(=O)[O-] ZINC000540337646 1075629575 /nfs/dbraw/zinc/62/95/75/1075629575.db2.gz JXYIYMXPWOODIO-UHFFFAOYSA-N -2 3 424.431 0.996 20 0 HCADHL COc1ccc(S(=O)(=O)[N-]c2cccc(CS(N)(=O)=O)c2)cc1CC(=O)[O-] ZINC000540338561 1075634148 /nfs/dbraw/zinc/63/41/48/1075634148.db2.gz ZEDLNBRGXMXHRL-UHFFFAOYSA-N -2 3 414.461 0.912 20 0 HCADHL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2ccc(S(N)(=O)=O)cc2Cl)s1 ZINC000540508984 1075695836 /nfs/dbraw/zinc/69/58/36/1075695836.db2.gz LQWVIJZVFIBEEU-UHFFFAOYSA-N -2 3 411.874 0.463 20 0 HCADHL O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2cccc(Br)c2F)C1 ZINC000540983114 1075819174 /nfs/dbraw/zinc/81/91/74/1075819174.db2.gz XMNFDTMGBYCFNS-MRVPVSSYSA-N -2 3 409.233 0.800 20 0 HCADHL O=C([O-])[C@H]1CC(=O)N(CC[N-]S(=O)(=O)c2cccc(Br)c2F)C1 ZINC000540983115 1075819217 /nfs/dbraw/zinc/81/92/17/1075819217.db2.gz XMNFDTMGBYCFNS-QMMMGPOBSA-N -2 3 409.233 0.800 20 0 HCADHL COc1n[nH]c([N-]S(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)n1 ZINC000541173801 1075852290 /nfs/dbraw/zinc/85/22/90/1075852290.db2.gz NDWCMYBTIGKVNZ-UHFFFAOYSA-N -2 3 415.375 0.455 20 0 HCADHL COc1cc(OC)nc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)n1 ZINC000542711377 1080249063 /nfs/dbraw/zinc/24/90/63/1080249063.db2.gz HIMLPCXEQUZCOQ-UHFFFAOYSA-N -2 3 406.417 0.805 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCc2cccc(C(=O)[O-])n2)cc1F ZINC000542861597 1080362685 /nfs/dbraw/zinc/36/26/85/1080362685.db2.gz GLHUSVQRFVMNBB-UHFFFAOYSA-N -2 3 417.440 0.811 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCc2nc(C(=O)[O-])cs2)cc1F ZINC000547551807 1075763895 /nfs/dbraw/zinc/76/38/95/1075763895.db2.gz OPEKUKQLYGJHJG-UHFFFAOYSA-N -2 3 409.442 0.830 20 0 HCADHL O=C([O-])CC[C@@H](CN1CCOCC1)[N-]S(=O)(=O)c1ccc(Br)cn1 ZINC000547560460 1075773938 /nfs/dbraw/zinc/77/39/38/1075773938.db2.gz KCCFOEQYQVEMSO-LBPRGKRZSA-N -2 3 422.301 0.688 20 0 HCADHL CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000556262485 1078565913 /nfs/dbraw/zinc/56/59/13/1078565913.db2.gz SOSBUDZRRDJGHQ-AWEZNQCLSA-N -2 3 406.482 0.703 20 0 HCADHL CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000556262486 1078565793 /nfs/dbraw/zinc/56/57/93/1078565793.db2.gz SOSBUDZRRDJGHQ-CQSZACIVSA-N -2 3 406.482 0.703 20 0 HCADHL C[C@H](C(=O)N(C)C)S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nncs2)cc1 ZINC000556304601 1078602632 /nfs/dbraw/zinc/60/26/32/1078602632.db2.gz PQSGZEVRHSUMIO-SECBINFHSA-N -2 3 419.510 0.557 20 0 HCADHL C[C@@H](C(=O)N(C)C)S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nncs2)cc1 ZINC000556304603 1078602375 /nfs/dbraw/zinc/60/23/75/1078602375.db2.gz PQSGZEVRHSUMIO-VIFPVBQESA-N -2 3 419.510 0.557 20 0 HCADHL COC(=O)c1c[n-]c(C(=O)OC)c1[N-]S(=O)(=O)c1cc(C(=O)N(C)C)n(C)c1 ZINC000556346316 1078638375 /nfs/dbraw/zinc/63/83/75/1078638375.db2.gz DEQLXVPAXMTLIB-UHFFFAOYSA-N -2 3 412.424 0.429 20 0 HCADHL CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1c(C(=O)OC)c[n-]c1C(=O)OC ZINC000556347387 1078640271 /nfs/dbraw/zinc/64/02/71/1078640271.db2.gz YARXZBDOWYZUKK-UHFFFAOYSA-N -2 3 400.369 0.289 20 0 HCADHL COC(=O)c1c[n-]c(C(=O)OC)c1[N-]S(=O)(=O)c1cnn(C2CCOCC2)c1 ZINC000556347579 1078640035 /nfs/dbraw/zinc/64/00/35/1078640035.db2.gz YURQOORRELJNSK-UHFFFAOYSA-N -2 3 412.424 0.937 20 0 HCADHL O=C(NCc1nn[n-]n1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000599333975 1073605857 /nfs/dbraw/zinc/60/58/57/1073605857.db2.gz BSCIFDCSTQJKTP-UHFFFAOYSA-N -2 3 416.419 0.702 20 0 HCADHL O=C(NCc1nnn[n-]1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000599333975 1073605842 /nfs/dbraw/zinc/60/58/42/1073605842.db2.gz BSCIFDCSTQJKTP-UHFFFAOYSA-N -2 3 416.419 0.702 20 0 HCADHL CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000603600540 1073579585 /nfs/dbraw/zinc/57/95/85/1073579585.db2.gz QGOVUBWNTPTXEB-UHFFFAOYSA-N -2 3 405.479 0.506 20 0 HCADHL Cc1[n-][nH]c(=O)c1CCNC(=O)c1sccc1S(=O)(=O)[N-]c1cnn(C)c1 ZINC000603889150 1073656785 /nfs/dbraw/zinc/65/67/85/1073656785.db2.gz BUZAULICTKMCFL-LLVKDONJSA-N -2 3 410.481 0.524 20 0 HCADHL Cc1[n-][nH]c(=O)c1CCNC(=O)c1sccc1S(=O)(=O)[N-]c1cnn(C)c1 ZINC000603889151 1073656711 /nfs/dbraw/zinc/65/67/11/1073656711.db2.gz BUZAULICTKMCFL-NSHDSACASA-N -2 3 410.481 0.524 20 0 HCADHL CS(=O)(=O)NCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000605118670 1073884241 /nfs/dbraw/zinc/88/42/41/1073884241.db2.gz BLLAHUAKQXRIQK-UHFFFAOYSA-N -2 3 409.445 0.420 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccn(CCC(N)=O)n2)c(F)c1 ZINC000605118826 1073884120 /nfs/dbraw/zinc/88/41/20/1073884120.db2.gz MJYCPBULQAAFTR-UHFFFAOYSA-N -2 3 405.433 0.070 20 0 HCADHL CN(C)C(=O)c1cc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)ccn1 ZINC000606146421 1074134431 /nfs/dbraw/zinc/13/44/31/1074134431.db2.gz ZGCVGVBCUUSHSG-UHFFFAOYSA-N -2 3 416.456 0.517 20 0 HCADHL O=C1C[C@@H](Cc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)[N-]C4=O)cc2)C(=O)N1 ZINC000606827185 1074230205 /nfs/dbraw/zinc/23/02/05/1074230205.db2.gz BCKCKFPOIVXTPS-LLVKDONJSA-N -2 3 413.411 0.576 20 0 HCADHL O=C1C[C@H](Cc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)[N-]C4=O)cc2)C(=O)N1 ZINC000606827195 1074230152 /nfs/dbraw/zinc/23/01/52/1074230152.db2.gz BCKCKFPOIVXTPS-NSHDSACASA-N -2 3 413.411 0.576 20 0 HCADHL CCCNC(=O)CN1CCC(NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)CC1 ZINC000607054722 1074262270 /nfs/dbraw/zinc/26/22/70/1074262270.db2.gz YNJRBJQWCGXTIM-UHFFFAOYSA-N -2 3 402.455 0.465 20 0 HCADHL COC(=O)Cn1ccc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)n1 ZINC000609015530 1074530606 /nfs/dbraw/zinc/53/06/06/1074530606.db2.gz FMAKZAIFIBBZCQ-UHFFFAOYSA-N -2 3 406.417 0.368 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(S(C)(=O)=O)nc2)c(F)c1 ZINC000609218799 1077819894 /nfs/dbraw/zinc/81/98/94/1077819894.db2.gz OGOSSIOHKDGAAD-UHFFFAOYSA-N -2 3 423.469 0.797 20 0 HCADHL COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)NC3(c4nn[n-]n4)CCCC3)cc2)[n-]1 ZINC000609881682 1078558222 /nfs/dbraw/zinc/55/82/22/1078558222.db2.gz FYSVKWBDEMDHIN-UHFFFAOYSA-N -2 3 411.422 0.594 20 0 HCADHL COC(=O)c1nscc1S(=O)(=O)[N-][C@@H](Cc1cccc(OC)c1)C(=O)[O-] ZINC000614325321 1078048842 /nfs/dbraw/zinc/04/88/42/1078048842.db2.gz MCOFTCJKXXPWQJ-NSHDSACASA-N -2 3 400.434 0.913 20 0 HCADHL CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)[N-]c2nnc([N-]S(C)(=O)=O)s2)o1 ZINC000615884966 1078700148 /nfs/dbraw/zinc/70/01/48/1078700148.db2.gz KGFFCVQRHMVJEV-UHFFFAOYSA-N -3 3 423.498 0.832 20 0 HCADHL COC(=O)c1c(F)cccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](O)Cc1ccccc1 ZINC000618448014 1078861578 /nfs/dbraw/zinc/86/15/78/1078861578.db2.gz BXVMPWOJDJHESU-BBRMVZONSA-N -2 3 411.407 0.947 20 0 HCADHL COC(=O)c1c(F)cccc1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](O)Cc1ccccc1 ZINC000618448015 1078861614 /nfs/dbraw/zinc/86/16/14/1078861614.db2.gz BXVMPWOJDJHESU-CJNGLKHVSA-N -2 3 411.407 0.947 20 0 HCADHL COC(=O)c1c(F)cccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](O)Cc1ccccc1 ZINC000618448016 1078861588 /nfs/dbraw/zinc/86/15/88/1078861588.db2.gz BXVMPWOJDJHESU-CZUORRHYSA-N -2 3 411.407 0.947 20 0 HCADHL COC(=O)c1c(F)cccc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](O)Cc1ccccc1 ZINC000618448017 1078861560 /nfs/dbraw/zinc/86/15/60/1078861560.db2.gz BXVMPWOJDJHESU-XJKSGUPXSA-N -2 3 411.407 0.947 20 0 HCADHL COC(=O)c1sc2ccccc2c1S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-] ZINC000618624880 1078866330 /nfs/dbraw/zinc/86/63/30/1078866330.db2.gz CCCAFUNMPYKOSS-UHFFFAOYSA-N -2 3 400.434 0.557 20 0 HCADHL CCOC(=O)c1nc([N-]S(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)c[n-]1 ZINC000618907078 1078878016 /nfs/dbraw/zinc/87/80/16/1078878016.db2.gz NNONVEBCZBEHGW-UHFFFAOYSA-N -2 3 414.465 0.828 20 0 HCADHL CCOC(=O)c1nc([N-]S(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)c[n-]1 ZINC000618907101 1078877947 /nfs/dbraw/zinc/87/79/47/1078877947.db2.gz SDBLOESLMFHXKA-UHFFFAOYSA-N -2 3 402.454 0.638 20 0 HCADHL COC(=O)c1ccc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)nn1 ZINC000619623281 1078920465 /nfs/dbraw/zinc/92/04/65/1078920465.db2.gz KNMMGKKTWRPOPT-UHFFFAOYSA-N -2 3 404.401 0.575 20 0 HCADHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000624725443 1080189185 /nfs/dbraw/zinc/18/91/85/1080189185.db2.gz HOXFKAWDOOEHKD-VIFPVBQESA-N -2 3 407.408 0.940 20 0 HCADHL Cn1[n-]c(CN2CCN(Cc3nc(=O)n(C)[n-]3)[C@H](c3ccccc3Cl)C2)nc1=O ZINC000670095446 1077624921 /nfs/dbraw/zinc/62/49/21/1077624921.db2.gz IIOLBWAXJDJKQH-AWEZNQCLSA-N -2 3 418.889 0.243 20 0 HCADHL Cn1[n-]c(CN2CCN(Cc3nc(=O)n(C)[n-]3)[C@@H](c3ccccc3Cl)C2)nc1=O ZINC000670095447 1077624740 /nfs/dbraw/zinc/62/47/40/1077624740.db2.gz IIOLBWAXJDJKQH-CQSZACIVSA-N -2 3 418.889 0.243 20 0 HCADHL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C(=O)N(C)CC(N)=O)c1 ZINC000671167144 1079087793 /nfs/dbraw/zinc/08/77/93/1079087793.db2.gz VZZBZLNAHDMVTB-UHFFFAOYSA-N -2 3 421.431 0.757 20 0 HCADHL O=C(NCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl)c1n[nH]c(=O)[n-]c1=O ZINC000672164769 1080473819 /nfs/dbraw/zinc/47/38/19/1080473819.db2.gz KZKJRUSQVQJITO-UHFFFAOYSA-N -2 3 408.223 0.298 20 0 HCADHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)NC1(C(=O)[O-])Cc2ccccc2C1 ZINC000675977096 939863597 /nfs/dbraw/zinc/86/35/97/939863597.db2.gz GLBSBOGUTAMOPM-LLVKDONJSA-N -2 3 407.448 0.697 20 0 HCADHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NC1(C(=O)[O-])Cc2ccccc2C1 ZINC000675977098 939863568 /nfs/dbraw/zinc/86/35/68/939863568.db2.gz GLBSBOGUTAMOPM-NSHDSACASA-N -2 3 407.448 0.697 20 0 HCADHL COc1ccc([C@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C(=O)[O-])cc1 ZINC000678984195 939868667 /nfs/dbraw/zinc/86/86/67/939868667.db2.gz SZMKRCCCCUFXEM-HZMBPMFUSA-N -2 3 411.436 0.909 20 0 HCADHL COc1ccc([C@@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C(=O)[O-])cc1 ZINC000678984196 939868650 /nfs/dbraw/zinc/86/86/50/939868650.db2.gz SZMKRCCCCUFXEM-IINYFYTJSA-N -2 3 411.436 0.909 20 0 HCADHL COc1ccc([C@@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C(=O)[O-])cc1 ZINC000678984197 939868674 /nfs/dbraw/zinc/86/86/74/939868674.db2.gz SZMKRCCCCUFXEM-QMTHXVAHSA-N -2 3 411.436 0.909 20 0 HCADHL COc1ccc([C@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C(=O)[O-])cc1 ZINC000678984198 939868685 /nfs/dbraw/zinc/86/86/85/939868685.db2.gz SZMKRCCCCUFXEM-YGRLFVJLSA-N -2 3 411.436 0.909 20 0 HCADHL O=C([O-])c1cc(Br)c(S(=O)(=O)[N-]C[C@@H]2CCS(=O)(=O)C2)s1 ZINC000761252139 1073413292 /nfs/dbraw/zinc/41/32/92/1073413292.db2.gz ZSYBSLUJYALEMK-LURJTMIESA-N -2 3 418.312 0.922 20 0 HCADHL O=C([O-])c1cc(Br)c(S(=O)(=O)[N-]C[C@H]2CCS(=O)(=O)C2)s1 ZINC000761252147 1073413211 /nfs/dbraw/zinc/41/32/11/1073413211.db2.gz ZSYBSLUJYALEMK-ZCFIWIBFSA-N -2 3 418.312 0.922 20 0 HCADHL O=C([O-])c1cc(S(=O)(=O)[N-]CCCn2nc3n(c2=O)CCCC3)c(F)cc1F ZINC000761263091 1073429107 /nfs/dbraw/zinc/42/91/07/1073429107.db2.gz BLCIRPXVIUBQDB-UHFFFAOYSA-N -2 3 416.406 0.726 20 0 HCADHL O=C([O-])c1cc(S(=O)(=O)[N-]CC(=O)NCc2ccco2)c(Br)o1 ZINC000761263831 1073417411 /nfs/dbraw/zinc/41/74/11/1073417411.db2.gz MWGJWLLLJUPPET-UHFFFAOYSA-N -2 3 407.198 0.928 20 0 HCADHL NC(=O)C1(C[N-]S(=O)(=O)c2cc(C(=O)[O-])oc2Br)CCOCC1 ZINC000761264080 1073417377 /nfs/dbraw/zinc/41/73/77/1073417377.db2.gz BLIJBTVXDXZTKE-UHFFFAOYSA-N -2 3 411.230 0.301 20 0 HCADHL CCS(=O)(=O)NCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000761288469 1073499592 /nfs/dbraw/zinc/49/95/92/1073499592.db2.gz ZNIYZADEUXZNTK-UHFFFAOYSA-N -2 3 419.275 0.348 20 0 HCADHL CN(C)C(=O)[C@H]1CCCN1CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000761290843 1073501404 /nfs/dbraw/zinc/50/14/04/1073501404.db2.gz FDNQMPCASQTXJX-CYBMUJFWSA-N -2 3 419.450 0.884 20 0 HCADHL CN(C)C(=O)[C@@H]1CCCN1CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000761290847 1073501063 /nfs/dbraw/zinc/50/10/63/1073501063.db2.gz FDNQMPCASQTXJX-ZDUSSCGKSA-N -2 3 419.450 0.884 20 0 HCADHL C[C@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br)CN1CCOCC1 ZINC000761291556 1073506305 /nfs/dbraw/zinc/50/63/05/1073506305.db2.gz FSAMGALAZKPOLA-SECBINFHSA-N -2 3 411.274 0.987 20 0 HCADHL C[C@@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br)CN1CCOCC1 ZINC000761291559 1073506071 /nfs/dbraw/zinc/50/60/71/1073506071.db2.gz FSAMGALAZKPOLA-VIFPVBQESA-N -2 3 411.274 0.987 20 0 HCADHL CN(C)C(=O)[C@@H]1CCCN1CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC000761292675 1073507836 /nfs/dbraw/zinc/50/78/36/1073507836.db2.gz PIIXXAKIIXZKBW-AWEZNQCLSA-N -2 3 419.450 0.884 20 0 HCADHL CN(C)C(=O)[C@H]1CCCN1CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC000761292681 1073507772 /nfs/dbraw/zinc/50/77/72/1073507772.db2.gz PIIXXAKIIXZKBW-CQSZACIVSA-N -2 3 419.450 0.884 20 0 HCADHL CN(C)C(=O)NCC[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1Br ZINC000761308108 1073514108 /nfs/dbraw/zinc/51/41/08/1073514108.db2.gz BUONHJLZHBAYNH-UHFFFAOYSA-N -2 3 400.276 0.758 20 0 HCADHL CC(C)N1C(=O)C[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])oc2Br)C1=O ZINC000761322516 1073562999 /nfs/dbraw/zinc/56/29/99/1073562999.db2.gz WDTPHESVWKYWBH-LURJTMIESA-N -2 3 409.214 0.555 20 0 HCADHL CC(C)N1C(=O)C[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])oc2Br)C1=O ZINC000761322517 1073563115 /nfs/dbraw/zinc/56/31/15/1073563115.db2.gz WDTPHESVWKYWBH-ZCFIWIBFSA-N -2 3 409.214 0.555 20 0 HCADHL COc1c(F)cc(Br)cc1S(=O)(=O)[N-]CCn1cc(C(=O)[O-])nn1 ZINC000761402638 1075395456 /nfs/dbraw/zinc/39/54/56/1075395456.db2.gz VMENLMMJCZYJJJ-UHFFFAOYSA-N -2 3 423.220 0.865 20 0 HCADHL CS(=O)(=O)c1cc(S(=O)(=O)[N-]CCn2cc(C(=O)[O-])nn2)c(Cl)s1 ZINC000761408191 1075418700 /nfs/dbraw/zinc/41/87/00/1075418700.db2.gz WEUDIWXOPRZYGE-UHFFFAOYSA-N -2 3 414.874 0.073 20 0 HCADHL CC1(C)C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@H]2CC(C)(C)OC2=O)C(=O)O1 ZINC000762045221 1077808791 /nfs/dbraw/zinc/80/87/91/1077808791.db2.gz PBLYMTOKSLZVGL-OCAPTIKFSA-N -2 3 412.336 0.678 20 0 HCADHL O=C([O-])C1(CNC(=O)c2ccc(F)c(S(=O)(=O)[N-]C3CC3)c2)CCOCC1 ZINC000762195895 1077825512 /nfs/dbraw/zinc/82/55/12/1077825512.db2.gz XZSPHYHSURXQRR-UHFFFAOYSA-N -2 3 400.428 0.878 20 0 HCADHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C(=O)c2cc3n(n2)CCCO3)cc1F ZINC000764044503 1079303045 /nfs/dbraw/zinc/30/30/45/1079303045.db2.gz QSQVJOBALDVGPN-UHFFFAOYSA-N -2 3 418.428 0.295 20 0 HCADHL Cn1[n-]c(COC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)nc1=O ZINC000765418453 1079435139 /nfs/dbraw/zinc/43/51/39/1079435139.db2.gz HACIAAPMHUMFMY-UHFFFAOYSA-N -2 3 409.251 0.827 20 0 HCADHL Cn1[n-]c(COC(=O)c2cc(SCc3nc(=O)n(C)[n-]3)ccc2Cl)nc1=O ZINC000765493625 1079448822 /nfs/dbraw/zinc/44/88/22/1079448822.db2.gz XCGMPDQZGUPYSA-UHFFFAOYSA-N -2 3 410.843 0.833 20 0 HCADHL Cn1[n-]c(COC(=O)c2ccc(SCc3nc(=O)n(C)[n-]3)cc2Cl)nc1=O ZINC000765495261 1079448819 /nfs/dbraw/zinc/44/88/19/1079448819.db2.gz IGPMNAKVXHGYHZ-UHFFFAOYSA-N -2 3 410.843 0.833 20 0 HCADHL Cn1[n-]c(COC(=O)c2cc(Cl)ccc2SCc2nc(=O)n(C)[n-]2)nc1=O ZINC000765501146 1079449449 /nfs/dbraw/zinc/44/94/49/1079449449.db2.gz GUJJFSZWZCGWGQ-UHFFFAOYSA-N -2 3 410.843 0.833 20 0 HCADHL Cn1[n-]c(COC(=O)c2ccc(Cl)cc2SCc2nc(=O)n(C)[n-]2)nc1=O ZINC000765503677 1079449657 /nfs/dbraw/zinc/44/96/57/1079449657.db2.gz UJGGFWZFHBLSTC-UHFFFAOYSA-N -2 3 410.843 0.833 20 0 HCADHL COCc1cncc(C(=O)[N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)c1 ZINC000765611046 1079516513 /nfs/dbraw/zinc/51/65/13/1079516513.db2.gz YOGXPNJSYZZMKI-UHFFFAOYSA-N -2 3 417.440 0.857 20 0 HCADHL CNS(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)s1 ZINC000914578856 1077674768 /nfs/dbraw/zinc/67/47/68/1077674768.db2.gz YBNXVOSOOLNJDA-UHFFFAOYSA-N -2 3 408.454 0.972 20 0 HCADHL CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)[N-]C)o2)C1=O ZINC000915063758 1077825008 /nfs/dbraw/zinc/82/50/08/1077825008.db2.gz CIDPSRAULCFRCY-KRWDZBQOSA-N -2 3 406.420 0.690 20 0 HCADHL CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)[N-]C)o2)C1=O ZINC000915063760 1077824998 /nfs/dbraw/zinc/82/49/98/1077824998.db2.gz CIDPSRAULCFRCY-QGZVFWFLSA-N -2 3 406.420 0.690 20 0 HCADHL C[N-]S(=O)(=O)c1ccc(C(=O)[N-]N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)o1 ZINC000915064243 1077825157 /nfs/dbraw/zinc/82/51/57/1077825157.db2.gz ZHTNBNYZBZRFQH-GOSISDBHSA-N -2 3 420.447 0.776 20 0 HCADHL C[N-]S(=O)(=O)c1ccc(C(=O)[N-]N2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)o1 ZINC000915064244 1077825179 /nfs/dbraw/zinc/82/51/79/1077825179.db2.gz ZHTNBNYZBZRFQH-SFHVURJKSA-N -2 3 420.447 0.776 20 0 HCADHL Cc1nc(C2([N-]S(=O)(=O)c3ccc(C(=O)NCC(=O)[O-])cc3)CCCC2)no1 ZINC000917890203 1078345846 /nfs/dbraw/zinc/34/58/46/1078345846.db2.gz BIBGEEILEGZWET-UHFFFAOYSA-N -2 3 408.436 0.940 20 0 HCADHL CC(C)(O)C(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC001142907468 1079456887 /nfs/dbraw/zinc/45/68/87/1079456887.db2.gz XJJKJRPNLPSNCE-UHFFFAOYSA-N -3 3 405.406 0.748 20 0 HCADHL C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCc3nc([O-])cc(=O)[n-]3)n(C)c2)C1 ZINC001168429141 1075095514 /nfs/dbraw/zinc/09/55/14/1075095514.db2.gz CWKVYBDJAACOME-LLVKDONJSA-N -2 3 409.468 0.577 20 0 HCADHL C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCc3nc([O-])cc(=O)[n-]3)n(C)c2)C1 ZINC001168429145 1075305724 /nfs/dbraw/zinc/30/57/24/1075305724.db2.gz CWKVYBDJAACOME-NSHDSACASA-N -2 3 409.468 0.577 20 0 HCADHL COC(OC)c1c(CN2CC[C@@H](CO)C2)ccnc1NCCOP(=O)([O-])[O-] ZINC001168588118 1079931968 /nfs/dbraw/zinc/93/19/68/1079931968.db2.gz ZDLHOPGKODMTLQ-GFCCVEGCSA-N -2 3 405.388 0.708 20 0 HCADHL COC(OC)c1c(CN2CC[C@H](CO)C2)ccnc1NCCOP(=O)([O-])[O-] ZINC001168588122 1079934884 /nfs/dbraw/zinc/93/48/84/1079934884.db2.gz ZDLHOPGKODMTLQ-LBPRGKRZSA-N -2 3 405.388 0.708 20 0 HCADHL