smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(NC(CC)=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000005625223 132307174 /nfs/dbraw/zinc/30/71/74/132307174.db2.gz ZKWZINYEJOTRBL-VHEBQXMUSA-N 0 2 409.442 3.453 50 0 HGAALN COC(=O)c1ccccc1NC(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000032095562 522284836 /nfs/dbraw/zinc/28/48/36/522284836.db2.gz BPMISBFKZGYRNV-UHFFFAOYSA-N 0 2 407.426 3.047 50 0 HGAALN CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1 ZINC000034763673 557461182 /nfs/dbraw/zinc/46/11/82/557461182.db2.gz PPKGIAALQLTGFC-HNNXBMFYSA-N 0 2 407.474 3.066 50 0 HGAALN Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1cnn(C)c1 ZINC000002804973 557763800 /nfs/dbraw/zinc/76/38/00/557763800.db2.gz VACANFUCOBSXQM-UHFFFAOYSA-N 0 2 413.425 3.101 50 0 HGAALN O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCC1=CCCCC1 ZINC000002975355 557776730 /nfs/dbraw/zinc/77/67/30/557776730.db2.gz QECXRSQJJUHHEA-UHFFFAOYSA-N 0 2 401.488 3.185 50 0 HGAALN Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NCc1cccnc1 ZINC000020719178 558402565 /nfs/dbraw/zinc/40/25/65/558402565.db2.gz YROKLNZFVNNCFV-UHFFFAOYSA-N 0 2 422.919 3.231 50 0 HGAALN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cccc2cc(C)cnc21 ZINC000023371526 558552894 /nfs/dbraw/zinc/55/28/94/558552894.db2.gz CGZXUGSVMOSCTD-UHFFFAOYSA-N 0 2 416.455 3.148 50 0 HGAALN CCc1nnc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000030604833 558733930 /nfs/dbraw/zinc/73/39/30/558733930.db2.gz GKHVEJGCXCHGKA-UHFFFAOYSA-N 0 2 408.530 3.144 50 0 HGAALN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1 ZINC000017090102 558818721 /nfs/dbraw/zinc/81/87/21/558818721.db2.gz DHCAANZPRVPCHA-OKILXGFUSA-N 0 2 414.574 3.216 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2ccc([N@@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007155 558827957 /nfs/dbraw/zinc/82/79/57/558827957.db2.gz BGRUTNZKPMDGKM-AWEZNQCLSA-N 0 2 404.488 3.431 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007155 558827959 /nfs/dbraw/zinc/82/79/59/558827959.db2.gz BGRUTNZKPMDGKM-AWEZNQCLSA-N 0 2 404.488 3.431 50 0 HGAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3nc(NC(C)=O)sc3c2)c1 ZINC000033007585 558828524 /nfs/dbraw/zinc/82/85/24/558828524.db2.gz PSWZOVKKJKOPJO-UHFFFAOYSA-N 0 2 407.473 3.073 50 0 HGAALN CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccco3)c(=O)c2cc1OCC ZINC000004657960 558872160 /nfs/dbraw/zinc/87/21/60/558872160.db2.gz GDLLQXCASMAJKB-UHFFFAOYSA-N 0 2 417.487 3.156 50 0 HGAALN NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1F ZINC000033062641 558956278 /nfs/dbraw/zinc/95/62/78/558956278.db2.gz WUCUPYCJYXUGMM-UHFFFAOYSA-N 0 2 419.459 3.039 50 0 HGAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000100069048 559122345 /nfs/dbraw/zinc/12/23/45/559122345.db2.gz WBPUVJIFJJKNAV-HNNXBMFYSA-N 0 2 401.426 3.118 50 0 HGAALN O=C(NCCCc1ccccc1)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000011693227 559187335 /nfs/dbraw/zinc/18/73/35/559187335.db2.gz DPQFHOZSPCXJGV-UHFFFAOYSA-N 0 2 407.542 3.368 50 0 HGAALN COC(=O)NC(=O)c1c(C)c(C)sc1NC(=O)c1cc2ccccc2oc1=O ZINC000005145045 559252458 /nfs/dbraw/zinc/25/24/58/559252458.db2.gz HUJCQXJRDNYOQI-UHFFFAOYSA-N 0 2 400.412 3.220 50 0 HGAALN COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2=O)cc1 ZINC000005154709 559254496 /nfs/dbraw/zinc/25/44/96/559254496.db2.gz UHLCFQATMICHNX-UHFFFAOYSA-N 0 2 410.499 3.112 50 0 HGAALN CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C)s3)ccc21 ZINC000017287022 560705846 /nfs/dbraw/zinc/70/58/46/560705846.db2.gz MBDQRHKQMVLEBW-UHFFFAOYSA-N 0 2 414.574 3.350 50 0 HGAALN O=C1[C@H]2ON=C(c3ccc(Br)cc3)C2=C(O)N1c1cccc(Cl)c1 ZINC000100848862 560759973 /nfs/dbraw/zinc/75/99/73/560759973.db2.gz SOENXTDVYFRIHY-HIFRSBDPSA-N 0 2 405.635 3.395 50 0 HGAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)CC(c1ccccc1)=N2 ZINC000101072152 560770823 /nfs/dbraw/zinc/77/08/23/560770823.db2.gz QTJBTIZWOXAIGN-INIZCTEOSA-N 0 2 401.879 3.359 50 0 HGAALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3)C2)c(O)[nH]c1=S ZINC000101456285 560795313 /nfs/dbraw/zinc/79/53/13/560795313.db2.gz YFDAALMWDKBKKS-MRXNPFEDSA-N 0 2 416.503 3.118 50 0 HGAALN CC[C@@H](C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1ccccc1)c1ccccc1 ZINC000101802003 560801985 /nfs/dbraw/zinc/80/19/85/560801985.db2.gz XIVPHTNIHYIPNO-LJQANCHMSA-N 0 2 401.470 3.453 50 0 HGAALN CCOc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccccc2F)cc1 ZINC000101802410 560802076 /nfs/dbraw/zinc/80/20/76/560802076.db2.gz XDCPRSCWVBOWKL-UHFFFAOYSA-N 0 2 421.432 3.111 50 0 HGAALN COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)[C@@H]2C1=O ZINC000103525368 560842918 /nfs/dbraw/zinc/84/29/18/560842918.db2.gz GMQQVSUQIRXXOD-ZFWWWQNUSA-N 0 2 418.858 3.097 50 0 HGAALN Cc1cc(C)nc(Nc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)n1 ZINC000049032272 568445866 /nfs/dbraw/zinc/44/58/66/568445866.db2.gz KGAOXWYBVPYPKW-UHFFFAOYSA-N 0 2 412.494 3.395 50 0 HGAALN Cc1nc(NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)no1 ZINC000095447989 568612437 /nfs/dbraw/zinc/61/24/37/568612437.db2.gz JFEXPSKRVXIBOJ-UHFFFAOYSA-N 0 2 401.267 3.065 50 0 HGAALN Cc1ccc2c(=O)c(C(=O)N3CCC[C@H](n4nccc4C(F)(F)F)C3)c[nH]c2n1 ZINC000095466769 568624360 /nfs/dbraw/zinc/62/43/60/568624360.db2.gz BFODEYMFFBGBGT-LBPRGKRZSA-N 0 2 405.380 3.336 50 0 HGAALN O=C(NCc1noc(-c2cccc(Br)c2)n1)c1c(O)cc(F)cc1F ZINC000225740430 568669876 /nfs/dbraw/zinc/66/98/76/568669876.db2.gz SDCFIGMKJSJLDJ-UHFFFAOYSA-N 0 2 410.174 3.413 50 0 HGAALN COc1ccccc1NS(=O)(=O)c1c(C)n(C)c(C)c1C(=O)N1CCCCCC1 ZINC000021154506 568673415 /nfs/dbraw/zinc/67/34/15/568673415.db2.gz JBDWUDGARIKPBD-UHFFFAOYSA-N 0 2 419.547 3.468 50 0 HGAALN COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000005790748 568733624 /nfs/dbraw/zinc/73/36/24/568733624.db2.gz CWZAUFQFYQRMJU-UHFFFAOYSA-N 0 2 404.444 3.081 50 0 HGAALN O=C(CCCn1c(=O)c2sccc2[nH]c1=S)Nc1ccc2c(c1)OCCO2 ZINC000002932318 568818457 /nfs/dbraw/zinc/81/84/57/568818457.db2.gz MKVCAJNXPPOLFX-UHFFFAOYSA-N 0 2 403.485 3.311 50 0 HGAALN COc1cc(OC)cc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)c1 ZINC000034768174 568825905 /nfs/dbraw/zinc/82/59/05/568825905.db2.gz XIEFHVZCPFIGCD-CQSZACIVSA-N 0 2 408.458 3.071 50 0 HGAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2F)cc1 ZINC000005938870 568830827 /nfs/dbraw/zinc/83/08/27/568830827.db2.gz WJRUKTQRTOHROU-UHFFFAOYSA-N 0 2 401.419 3.282 50 0 HGAALN O=C(c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O)N1CCc2ccccc21 ZINC000002970851 568831753 /nfs/dbraw/zinc/83/17/53/568831753.db2.gz LIDDCWFSSQZZPP-MRXNPFEDSA-N 0 2 407.495 3.067 50 0 HGAALN Cc1noc(C)c1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000084023054 568933109 /nfs/dbraw/zinc/93/31/09/568933109.db2.gz LMBCXAUKFZTNCG-SNVBAGLBSA-N 0 2 406.489 3.040 50 0 HGAALN COC(=O)c1ccc(NC(=O)C[C@@H](NC(=O)C(F)(F)F)c2cccs2)cc1 ZINC000004092817 568942403 /nfs/dbraw/zinc/94/24/03/568942403.db2.gz MRSRRGWWMKCDQV-GFCCVEGCSA-N 0 2 400.378 3.283 50 0 HGAALN CCc1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)c1 ZINC000004317367 568962631 /nfs/dbraw/zinc/96/26/31/568962631.db2.gz MCKAZYFCDYTYMO-UHFFFAOYSA-N 0 2 410.499 3.470 50 0 HGAALN COC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)cc(Br)c2O)c1 ZINC000079014683 569064311 /nfs/dbraw/zinc/06/43/11/569064311.db2.gz OBECROCSBLEBJK-UHFFFAOYSA-N 0 2 420.668 3.396 50 0 HGAALN COc1cccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)c1 ZINC000006784725 569121317 /nfs/dbraw/zinc/12/13/17/569121317.db2.gz LMAFISCSQBXGCK-UHFFFAOYSA-N 0 2 401.469 3.027 50 0 HGAALN COc1cc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc(OC)c1 ZINC000006887658 569170829 /nfs/dbraw/zinc/17/08/29/569170829.db2.gz QGIKZOXUDLSCGD-UHFFFAOYSA-N 0 2 404.444 3.477 50 0 HGAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 ZINC000065183978 569191051 /nfs/dbraw/zinc/19/10/51/569191051.db2.gz ZAUBKDBKBSWIMU-UHFFFAOYSA-N 0 2 407.521 3.236 50 0 HGAALN CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c(F)cc1Cl ZINC000253424412 569368078 /nfs/dbraw/zinc/36/80/78/569368078.db2.gz FTSYRWIKPLQFTA-UHFFFAOYSA-N 0 2 417.842 3.474 50 0 HGAALN COc1ccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1OC ZINC000013348687 569410993 /nfs/dbraw/zinc/41/09/93/569410993.db2.gz BGQJAHNQMFDDHN-UHFFFAOYSA-N 0 2 422.488 3.329 50 0 HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2ccccc2C)c1=O ZINC000008994702 571208449 /nfs/dbraw/zinc/20/84/49/571208449.db2.gz DQYDWGPNRNFYTM-OAQYLSRUSA-N 0 2 416.481 3.401 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2ccccc2C)c1=O ZINC000008994702 571208452 /nfs/dbraw/zinc/20/84/52/571208452.db2.gz DQYDWGPNRNFYTM-OAQYLSRUSA-N 0 2 416.481 3.401 50 0 biogenic HGAALN COc1ccc(-c2n[nH]c(NC(=O)CCc3c(C)c4ccc(O)cc4oc3=O)n2)cc1 ZINC000009306325 571246727 /nfs/dbraw/zinc/24/67/27/571246727.db2.gz BQVOKQFQKKCCOF-UHFFFAOYSA-N 0 2 420.425 3.172 50 0 HGAALN COc1cc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc(OC)c1 ZINC000009684391 571279412 /nfs/dbraw/zinc/27/94/12/571279412.db2.gz XJWLBNBLEWWNLC-UHFFFAOYSA-N 0 2 421.519 3.076 50 0 HGAALN C[C@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CCO1 ZINC000009854247 571288414 /nfs/dbraw/zinc/28/84/14/571288414.db2.gz ZHHKZOQJCPIOIL-NSHDSACASA-N 0 2 400.909 3.063 50 0 HGAALN C[C@@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CCO1 ZINC000009854245 571288444 /nfs/dbraw/zinc/28/84/44/571288444.db2.gz ZHHKZOQJCPIOIL-LLVKDONJSA-N 0 2 400.909 3.063 50 0 HGAALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000033932340 571316242 /nfs/dbraw/zinc/31/62/42/571316242.db2.gz PRUZJBBBBDOMOB-ATVHPVEESA-N 0 2 406.394 3.310 50 0 HGAALN CC(C)[C@@H](NC(=O)Cc1csc(NS(C)(=O)=O)n1)c1ccc(Cl)cc1 ZINC000032903604 519797234 /nfs/dbraw/zinc/79/72/34/519797234.db2.gz KBGVBSZSATWTMM-OAHLLOKOSA-N 0 2 401.941 3.224 50 0 HGAALN COC(=O)c1scc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1C(=O)OC ZINC000001027097 557145345 /nfs/dbraw/zinc/14/53/45/557145345.db2.gz KEZCBQYIKWNKPX-UHFFFAOYSA-N 0 2 424.283 3.429 50 0 HGAALN COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2ccco2)cc1 ZINC000001156562 557214398 /nfs/dbraw/zinc/21/43/98/557214398.db2.gz AGBGWNKMQBYXEH-QFIPXVFZSA-N 0 2 422.437 3.125 50 0 HGAALN O=C(CCc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)[nH]c1=O)NC1CC1 ZINC000034763124 557460486 /nfs/dbraw/zinc/46/04/86/557460486.db2.gz HGPYAZSRXFWPPE-UHFFFAOYSA-N 0 2 408.433 3.174 50 0 HGAALN COc1cc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)ccc1OCC(C)C ZINC000034767257 557462381 /nfs/dbraw/zinc/46/23/81/557462381.db2.gz GZUJHWNRCIJNMA-UHFFFAOYSA-N 0 2 416.522 3.383 50 0 HGAALN O=C(CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc(F)cc1 ZINC000005154711 557638277 /nfs/dbraw/zinc/63/82/77/557638277.db2.gz ZDYHICASSACDLA-UHFFFAOYSA-N 0 2 404.854 3.279 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3)cc2)no1 ZINC000006858615 557727055 /nfs/dbraw/zinc/72/70/55/557727055.db2.gz ARMZWJZGWOHBIP-HNNXBMFYSA-N 0 2 415.471 3.498 50 0 HGAALN Cc1ccc(CNC(=O)CCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975226 557776792 /nfs/dbraw/zinc/77/67/92/557776792.db2.gz USGBGXWPPRWQSI-UHFFFAOYSA-N 0 2 411.483 3.193 50 0 HGAALN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(Cc3nc4ccccc4[nH]3)=NC2=O)cc1 ZINC000008746565 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ZINC000015870027 569017145 /nfs/dbraw/zinc/01/71/45/569017145.db2.gz QBRRWQYATBPQPK-UHFFFAOYSA-N 0 2 421.500 3.463 50 0 HGAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000012921635 569023088 /nfs/dbraw/zinc/02/30/88/569023088.db2.gz ZZMLOIGHCNOQKS-SFHVURJKSA-N 0 2 422.510 3.361 50 0 HGAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000012921635 569023089 /nfs/dbraw/zinc/02/30/89/569023089.db2.gz ZZMLOIGHCNOQKS-SFHVURJKSA-N 0 2 422.510 3.361 50 0 HGAALN Cc1noc(C)c1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000006553595 569065581 /nfs/dbraw/zinc/06/55/81/569065581.db2.gz UGNGPLXVJRZLPY-UHFFFAOYSA-N 0 2 415.427 3.073 50 0 HGAALN CCOC(=O)c1c(C)c(S(=O)(=O)Nc2cc(Cl)ccc2OC)c(C)n1C ZINC000064863312 569111681 /nfs/dbraw/zinc/11/16/81/569111681.db2.gz LPHZQHGACBBLBI-UHFFFAOYSA-N 0 2 400.884 3.281 50 0 HGAALN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)Nc1ccc(-c2ccno2)cc1 ZINC000006887620 569170801 /nfs/dbraw/zinc/17/08/01/569170801.db2.gz IIMSFLSNUREPHH-UHFFFAOYSA-N 0 2 403.460 3.274 50 0 HGAALN CCn1nccc1-c1csc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)c1 ZINC000065112457 569180578 /nfs/dbraw/zinc/18/05/78/569180578.db2.gz UESJLZAOKKPTPC-UHFFFAOYSA-N 0 2 418.544 3.269 50 0 HGAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(C(=O)OC)c1 ZINC000065184020 569191055 /nfs/dbraw/zinc/19/10/55/569191055.db2.gz JFNURVOEAZDLTI-UHFFFAOYSA-N 0 2 408.505 3.064 50 0 HGAALN COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(C)=O)C3)cc1Cl ZINC000065196126 569194468 /nfs/dbraw/zinc/19/44/68/569194468.db2.gz FVJWVQVAQZEASY-UHFFFAOYSA-N 0 2 400.909 3.116 50 0 HGAALN COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 ZINC000065196262 569194562 /nfs/dbraw/zinc/19/45/62/569194562.db2.gz ZYZWZBCWHGLQSX-UHFFFAOYSA-N 0 2 406.529 3.242 50 0 HGAALN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000001165444 569277411 /nfs/dbraw/zinc/27/74/11/569277411.db2.gz IHXYZCZTCZHLAD-KRWDZBQOSA-N 0 2 413.543 3.485 50 0 HGAALN CCOC(=O)c1ccccc1OCc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC ZINC000002417153 569397435 /nfs/dbraw/zinc/39/74/35/569397435.db2.gz VZTDKGMQALZQHJ-LPHOPBHVSA-N 0 2 417.483 3.239 50 0 HGAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2s1 ZINC000013348820 569411088 /nfs/dbraw/zinc/41/10/88/569411088.db2.gz RDVBAOVYRJLBPU-UHFFFAOYSA-N 0 2 420.472 3.083 50 0 HGAALN Cc1csc2nc(C)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12 ZINC000008594326 571087528 /nfs/dbraw/zinc/08/75/28/571087528.db2.gz WCHSYYWYGRBQMA-UHFFFAOYSA-N 0 2 403.407 3.192 50 0 HGAALN CC(=O)Nc1cc(C)nn1-c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 ZINC000040090977 571160923 /nfs/dbraw/zinc/16/09/23/571160923.db2.gz SWCOUVAQUBVYRS-UHFFFAOYSA-N 0 2 406.414 3.218 50 0 HGAALN Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)NCc1cccnc1 ZINC000008978682 571198144 /nfs/dbraw/zinc/19/81/44/571198144.db2.gz HIKZXZGLMKBDKU-UHFFFAOYSA-N 0 2 422.919 3.231 50 0 HGAALN CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccccc3nc21 ZINC000009109740 571222484 /nfs/dbraw/zinc/22/24/84/571222484.db2.gz NXZLRFPCVOCDCX-UHFFFAOYSA-N 0 2 409.471 3.364 50 0 HGAALN Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000069516102 571228766 /nfs/dbraw/zinc/22/87/66/571228766.db2.gz XVIWOMOGWGNZNB-UHFFFAOYSA-N 0 2 404.488 3.436 50 0 HGAALN CC[C@H](C(=O)Nc1cc(=O)nc2[nH]c(CCc3ccccc3)nn21)c1ccccc1 ZINC000009318540 571247805 /nfs/dbraw/zinc/24/78/05/571247805.db2.gz BELVPDMYGDBLTR-SFHVURJKSA-N 0 2 401.470 3.335 50 0 HGAALN O=S(=O)(Nc1nccs1)c1ccc(NC(=S)NCCc2ccccc2)cc1 ZINC000009373605 571252675 /nfs/dbraw/zinc/25/26/75/571252675.db2.gz DQAJNARSWRNARY-UHFFFAOYSA-N 0 2 418.569 3.473 50 0 HGAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc(O)cc1 ZINC000013720976 571306616 /nfs/dbraw/zinc/30/66/16/571306616.db2.gz UDZUVIQCSUAARY-UHFFFAOYSA-N 0 2 423.903 3.484 50 0 HGAALN CCC(Nc1ccc(OC)cc1OC)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000009089850 132335683 /nfs/dbraw/zinc/33/56/83/132335683.db2.gz BHGYQDSMUFBYGZ-XDJHFCHBSA-N 0 2 409.442 3.371 50 0 HGAALN COC(=O)c1sc(Cl)cc1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000044921016 522420787 /nfs/dbraw/zinc/42/07/87/522420787.db2.gz MAFCMPJKZMDPSB-UHFFFAOYSA-N 0 2 421.880 3.015 50 0 HGAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 ZINC000032924377 523570756 /nfs/dbraw/zinc/57/07/56/523570756.db2.gz JEPQPGBRHPPVBG-UHFFFAOYSA-N 0 2 423.473 3.070 50 0 HGAALN CS(=O)(=O)Nc1nc2ccc(C(=O)Nc3cc(F)c(F)c(F)c3)cc2s1 ZINC000032101885 525229514 /nfs/dbraw/zinc/22/95/14/525229514.db2.gz LAMRTTPQJYKCOO-UHFFFAOYSA-N 0 2 401.391 3.337 50 0 HGAALN CC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000846667 557099507 /nfs/dbraw/zinc/09/95/07/557099507.db2.gz KXVGYMYJXJMNJA-UHFFFAOYSA-N 0 2 401.469 3.399 50 0 HGAALN CC1(C)C[C@@H](CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)O1 ZINC000006057139 557685541 /nfs/dbraw/zinc/68/55/41/557685541.db2.gz CWKSBSKIIUPBMN-GFCCVEGCSA-N 0 2 423.516 3.004 50 0 HGAALN Cc1nn(C)cc1S(=O)(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C ZINC000002804895 557763820 /nfs/dbraw/zinc/76/38/20/557763820.db2.gz OFDASEIUTRISDO-UHFFFAOYSA-N 0 2 411.890 3.183 50 0 HGAALN CCCCCCc1c([O-])nc(SCC[NH+]2CCOCC2)n(-c2ccccc2)c1=O ZINC000020100556 558331767 /nfs/dbraw/zinc/33/17/67/558331767.db2.gz QIFFGJNJFBUGMB-UHFFFAOYSA-N 0 2 417.575 3.485 50 0 HGAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CCC2 ZINC000021728979 558447127 /nfs/dbraw/zinc/44/71/27/558447127.db2.gz RBSBXFCHERQBOJ-UHFFFAOYSA-N 0 2 408.501 3.173 50 0 HGAALN CNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000025896778 558651611 /nfs/dbraw/zinc/65/16/11/558651611.db2.gz VFXDYGQMRUPIDS-HXUWFJFHSA-N 0 2 412.536 3.444 50 0 HGAALN O=C(c1cc(S(=O)(=O)Nc2ccc(Cl)c3cccnc23)c[nH]1)N1CCCC1 ZINC000026538125 558662779 /nfs/dbraw/zinc/66/27/79/558662779.db2.gz OTMBSLHOVATOQX-UHFFFAOYSA-N 0 2 404.879 3.253 50 0 HGAALN CC1CCC2(CC1)NC(=O)N(NC(=O)c1cc(Br)ccc1Cl)C2=O ZINC000016000020 558766023 /nfs/dbraw/zinc/76/60/23/558766023.db2.gz RXBSGZVQFMRJBO-UHFFFAOYSA-N 0 2 414.687 3.248 50 0 HGAALN CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccccc3F)c(=O)[nH]2)c1 ZINC000034765378 558783759 /nfs/dbraw/zinc/78/37/59/558783759.db2.gz MBQCCIUESNZYNU-UHFFFAOYSA-N 0 2 410.449 3.421 50 0 HGAALN Cc1c(-n2c(=O)c3c4c(sc3[nH]c2=S)CCC4)c(=O)n(-c2ccccc2)n1C ZINC000017088568 558817347 /nfs/dbraw/zinc/81/73/47/558817347.db2.gz VTVVRDVJMAOSNW-UHFFFAOYSA-N 0 2 410.524 3.022 50 0 HGAALN COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000021756823 558948297 /nfs/dbraw/zinc/94/82/97/558948297.db2.gz SPAMTPMXNYNEPD-UHFFFAOYSA-N 0 2 400.909 3.128 50 0 HGAALN O=C(Nc1cccnc1-n1cc(Br)cn1)c1cc2ccccc2oc1=O ZINC000072404168 558970413 /nfs/dbraw/zinc/97/04/13/558970413.db2.gz DZBCHXTVVHVFQO-UHFFFAOYSA-N 0 2 411.215 3.389 50 0 HGAALN COc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000004732607 559033321 /nfs/dbraw/zinc/03/33/21/559033321.db2.gz VCKUNPGRIZGMDA-UHFFFAOYSA-N 0 2 402.497 3.488 50 0 HGAALN O=S(=O)(Nc1nc(CN2CCCCCC2)cs1)c1ccc2c(c1)OCCCO2 ZINC000072296321 559111090 /nfs/dbraw/zinc/11/10/90/559111090.db2.gz KKWXUSPHGRGFGM-UHFFFAOYSA-N 0 2 423.560 3.481 50 0 HGAALN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)c1 ZINC000014236591 559161268 /nfs/dbraw/zinc/16/12/68/559161268.db2.gz YMDRYKGCAUVUJO-NRFANRHFSA-N 0 2 423.469 3.124 50 0 HGAALN CCc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1 ZINC000005154705 559254371 /nfs/dbraw/zinc/25/43/71/559254371.db2.gz XCLFAPRJRMJWCL-UHFFFAOYSA-N 0 2 410.499 3.058 50 0 HGAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccc(Cl)cc1)N2 ZINC000005497965 560598169 /nfs/dbraw/zinc/59/81/69/560598169.db2.gz SILXYWQSVVPELK-HZPDHXFCSA-N 0 2 403.895 3.449 50 0 HGAALN CC(C)(C)OC(=O)N1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 ZINC000409444149 560605593 /nfs/dbraw/zinc/60/55/93/560605593.db2.gz COAUXTZLFINWRG-UHFFFAOYSA-N 0 2 413.474 3.092 50 0 HGAALN O=S(=O)(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)c1ccc(Cl)s1 ZINC000206846756 560749380 /nfs/dbraw/zinc/74/93/80/560749380.db2.gz MUBRQMNMSOUBBZ-LBPRGKRZSA-N 0 2 411.892 3.239 50 0 HGAALN COc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(O)=C23)cc1OC ZINC000101275835 560790320 /nfs/dbraw/zinc/79/03/20/560790320.db2.gz FIZFELCGKLUBJV-WBVHZDCISA-N 0 2 420.343 3.015 50 0 HGAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101495642 560796282 /nfs/dbraw/zinc/79/62/82/560796282.db2.gz SRZRANFWZQWWGQ-SFHVURJKSA-N 0 2 423.494 3.156 50 0 HGAALN CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2ccoc2C)n1C)c1nc(C)cs1 ZINC000103034791 560836667 /nfs/dbraw/zinc/83/66/67/560836667.db2.gz QYNFGKVGGYLKIW-AWEZNQCLSA-N 0 2 420.516 3.157 50 0 HGAALN CC[C@H](C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1ccccc1)c1ccccc1 ZINC000101802000 560852199 /nfs/dbraw/zinc/85/21/99/560852199.db2.gz XIVPHTNIHYIPNO-IBGZPJMESA-N 0 2 401.470 3.453 50 0 HGAALN CN1C(=O)N[C@H](c2cccc(F)c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012139925 560890159 /nfs/dbraw/zinc/89/01/59/560890159.db2.gz RKDPVVPQUMMOQU-XJKCOSOUSA-N 0 2 402.369 3.333 50 0 HGAALN O=C(c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCOCC2(CCC2)C1 ZINC000095940192 568661846 /nfs/dbraw/zinc/66/18/46/568661846.db2.gz VJKKUNRAZNHWLY-UHFFFAOYSA-N 0 2 406.529 3.192 50 0 HGAALN COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000000939841 568752724 /nfs/dbraw/zinc/75/27/24/568752724.db2.gz TXOUBGJHPFZQCW-UHFFFAOYSA-N 0 2 417.443 3.053 50 0 HGAALN Cc1ccc(OCc2ccc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)o2)cc1 ZINC000012923090 569023289 /nfs/dbraw/zinc/02/32/89/569023289.db2.gz DWBRSGSAGDJQKA-QHCPKHFHSA-N 0 2 419.437 3.279 50 0 HGAALN COC(=O)c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000016101444 569028912 /nfs/dbraw/zinc/02/89/12/569028912.db2.gz WAPJDCGHHLWAJE-UHFFFAOYSA-N 0 2 406.204 3.315 50 0 HGAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)ccc1Cl ZINC000035378112 569034309 /nfs/dbraw/zinc/03/43/09/569034309.db2.gz BAKUKAYLNYHVNG-UHFFFAOYSA-N 0 2 405.863 3.290 50 0 HGAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OC ZINC000064947270 569129230 /nfs/dbraw/zinc/12/92/30/569129230.db2.gz HKRIOLFSPBHDEE-UHFFFAOYSA-N 0 2 405.451 3.446 50 0 HGAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c1 ZINC000006887670 569170781 /nfs/dbraw/zinc/17/07/81/569170781.db2.gz PEBQOQSCPUUPLQ-UHFFFAOYSA-N 0 2 404.444 3.477 50 0 HGAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc2n(c1)CCN(CC(C)C)C2=O ZINC000065254817 569207529 /nfs/dbraw/zinc/20/75/29/569207529.db2.gz YXIWXEQQGQNPIR-UHFFFAOYSA-N 0 2 411.911 3.063 50 0 HGAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc2c(c1)OCO2 ZINC000007428371 569238378 /nfs/dbraw/zinc/23/83/78/569238378.db2.gz XFYUCTUCLGTMLQ-UHFFFAOYSA-N 0 2 409.416 3.357 50 0 HGAALN COC(=O)c1ccc(S(=O)(=O)Nc2nc3ccc(C(C)=O)cc3s2)c(C)c1 ZINC000170609201 569244954 /nfs/dbraw/zinc/24/49/54/569244954.db2.gz CQJVDSGBYCJHTO-UHFFFAOYSA-N 0 2 404.469 3.395 50 0 HGAALN O=S(=O)(Nc1nnc(C(F)F)o1)c1cc(Cl)ccc1OC[C@H]1CCCCO1 ZINC000170617352 569248096 /nfs/dbraw/zinc/24/80/96/569248096.db2.gz SRCDZDVAVLYPCF-SNVBAGLBSA-N 0 2 423.825 3.409 50 0 HGAALN OC(c1cccs1)=C1[C@H](c2ccc(F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170623523 569249826 /nfs/dbraw/zinc/24/98/26/569249826.db2.gz STEYOCFEPKCBKG-HUBLWGQQSA-N 0 2 404.410 3.156 50 0 HGAALN Cc1cc(O)c(C2=Nc3ncnn3[C@H](c3ccc(Br)cc3)C2)c(=O)o1 ZINC000170625865 569250311 /nfs/dbraw/zinc/25/03/11/569250311.db2.gz WJQYVGYJOBDDMB-ZDUSSCGKSA-N 0 2 401.220 3.122 50 0 HGAALN CC1CCN(C(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)CC1 ZINC000016848459 569265445 /nfs/dbraw/zinc/26/54/45/569265445.db2.gz RVGBLYPITTXNDB-UHFFFAOYSA-N 0 2 411.524 3.274 50 0 HGAALN CCCCOC(=O)c1ccc(NC(=O)c2c(O)n3c4c(cccc4c2=O)CC3)cc1 ZINC000002087765 569279942 /nfs/dbraw/zinc/27/99/42/569279942.db2.gz GKLRJTHLBIOMDG-UHFFFAOYSA-N 0 2 406.438 3.472 50 0 HGAALN CCOC(=O)c1ccccc1OCc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC ZINC000002417152 569397441 /nfs/dbraw/zinc/39/74/41/569397441.db2.gz VZTDKGMQALZQHJ-VQIMIIECSA-N 0 2 417.483 3.239 50 0 HGAALN CC(=O)Nc1cc(C)nn1-c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000040088144 571158732 /nfs/dbraw/zinc/15/87/32/571158732.db2.gz SACOPIIRJRGDLE-UHFFFAOYSA-N 0 2 406.414 3.218 50 0 HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(-c2ccc(F)cc2)c1=O ZINC000009013451 571210806 /nfs/dbraw/zinc/21/08/06/571210806.db2.gz RBUQPRQQJVEJKH-FQEVSTJZSA-N 0 2 420.444 3.232 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(-c2ccc(F)cc2)c1=O ZINC000009013451 571210809 /nfs/dbraw/zinc/21/08/09/571210809.db2.gz RBUQPRQQJVEJKH-FQEVSTJZSA-N 0 2 420.444 3.232 50 0 biogenic HGAALN CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(CCC2=CCCCC2)c1O ZINC000009331927 571248859 /nfs/dbraw/zinc/24/88/59/571248859.db2.gz KWUIYOMYMPIQMR-NRFANRHFSA-N 0 2 420.513 3.191 50 0 biogenic HGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2)s1 ZINC000009354505 571250729 /nfs/dbraw/zinc/25/07/29/571250729.db2.gz WRBDAUAJSQHHNY-UHFFFAOYSA-N 0 2 418.500 3.162 50 0 HGAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000009646351 571276472 /nfs/dbraw/zinc/27/64/72/571276472.db2.gz RDROVZJFTOZYQF-UHFFFAOYSA-N 0 2 405.453 3.260 50 0 HGAALN COc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(OC)c1 ZINC000009684350 571279484 /nfs/dbraw/zinc/27/94/84/571279484.db2.gz CDNFHBRIQVFTEK-UHFFFAOYSA-N 0 2 421.519 3.076 50 0 HGAALN COc1ccccc1NC(=O)CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 ZINC000009761981 571284692 /nfs/dbraw/zinc/28/46/92/571284692.db2.gz YWXMAQZMASYGEF-UHFFFAOYSA-N 0 2 411.892 3.191 50 0 HGAALN COc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828711 571309720 /nfs/dbraw/zinc/30/97/20/571309720.db2.gz OPFKKVVOBOLBKZ-UHFFFAOYSA-N 0 2 403.485 3.134 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)no1 ZINC000000677127 557053522 /nfs/dbraw/zinc/05/35/22/557053522.db2.gz HSOMKMQGWAZGBT-UHFFFAOYSA-N 0 2 415.471 3.418 50 0 HGAALN CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000002876519 557417198 /nfs/dbraw/zinc/41/71/98/557417198.db2.gz ZZPSPTFFOXUJIR-UHFFFAOYSA-N 0 2 409.316 3.092 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)no1 ZINC000004914258 557613405 /nfs/dbraw/zinc/61/34/05/557613405.db2.gz MDXWEMYGHQJMFA-AWEZNQCLSA-N 0 2 401.444 3.190 50 0 HGAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C ZINC000002804597 557763553 /nfs/dbraw/zinc/76/35/53/557763553.db2.gz SCKJBCFTEKRTJT-UHFFFAOYSA-N 0 2 411.890 3.481 50 0 HGAALN COCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O ZINC000002969738 557774938 /nfs/dbraw/zinc/77/49/38/557774938.db2.gz MNZKWQPKANYRJR-UHFFFAOYSA-N 0 2 403.891 3.137 50 0 HGAALN COc1cccc(NS(=O)(=O)c2c(C)nc3sc4cc(C)ccc4n3c2=O)c1 ZINC000021663171 558444960 /nfs/dbraw/zinc/44/49/60/558444960.db2.gz LDEMPIZSIOISNZ-UHFFFAOYSA-N 0 2 415.496 3.335 50 0 HGAALN O=C(c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)N1CCSCC1 ZINC000013570328 558541979 /nfs/dbraw/zinc/54/19/79/558541979.db2.gz FXCCZJSIZJJCJI-UHFFFAOYSA-N 0 2 419.553 3.286 50 0 HGAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1 ZINC000024450104 558597753 /nfs/dbraw/zinc/59/77/53/558597753.db2.gz PWJHKWWASXEXEH-UHFFFAOYSA-N 0 2 415.475 3.244 50 0 HGAALN CCOc1ncccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000027586074 558676661 /nfs/dbraw/zinc/67/66/61/558676661.db2.gz ZEZKBZXZZZZZIM-GFCCVEGCSA-N 0 2 404.264 3.234 50 0 HGAALN O=C(CSc1nc(=O)[nH]c(Cc2ccc(Cl)cc2)n1)Nc1ccccc1F ZINC000027643397 558677470 /nfs/dbraw/zinc/67/74/70/558677470.db2.gz AWHFPHLGBPCLFU-UHFFFAOYSA-N 0 2 404.854 3.279 50 0 HGAALN Cc1ccc(NC(=O)CSc2nc(=O)[nH]c(Cc3ccc(Cl)cc3)n2)cc1 ZINC000027643391 558677560 /nfs/dbraw/zinc/67/75/60/558677560.db2.gz DXFVNDYRZQSPQZ-UHFFFAOYSA-N 0 2 400.891 3.448 50 0 HGAALN O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 ZINC000015905372 558761265 /nfs/dbraw/zinc/76/12/65/558761265.db2.gz NXSSGYPVVHRRQW-ISHFTEKXSA-N 0 2 408.885 3.303 50 0 HGAALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Br)c([N+](=O)[O-])c1 ZINC000033344022 559064975 /nfs/dbraw/zinc/06/49/75/559064975.db2.gz KVOKWVVCBRCYSZ-GHXNOFRVSA-N 0 2 422.622 3.472 50 0 HGAALN CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3OC)c2)nn1 ZINC000005204278 560538471 /nfs/dbraw/zinc/53/84/71/560538471.db2.gz BGWCUGNYQRPCAK-UHFFFAOYSA-N 0 2 403.435 3.491 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@H]2CCCO2)cc1 ZINC000017208841 560704063 /nfs/dbraw/zinc/70/40/63/560704063.db2.gz VRANFUKUUGPJMY-OAHLLOKOSA-N 0 2 414.487 3.030 50 0 HGAALN C[C@H](CCc1ccccc1)NC(=O)CSc1nc(=O)cc(O)n1C1CCCC1 ZINC000102083246 560807477 /nfs/dbraw/zinc/80/74/77/560807477.db2.gz XINMPXOVRRKARF-OAHLLOKOSA-N 0 2 401.532 3.294 50 0 HGAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)S2 ZINC000022854259 568415657 /nfs/dbraw/zinc/41/56/57/568415657.db2.gz SATGLZWFZZAGBH-CQSZACIVSA-N 0 2 412.437 3.499 50 0 HGAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(F)cc3)c(=O)n21 ZINC000021883978 568758305 /nfs/dbraw/zinc/75/83/05/568758305.db2.gz GCKPOMAWTVDAJW-UHFFFAOYSA-N 0 2 403.460 3.466 50 0 HGAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)NC1CCCCC1 ZINC000001002414 568762191 /nfs/dbraw/zinc/76/21/91/568762191.db2.gz VMZJCARHDHMOJI-UHFFFAOYSA-N 0 2 409.899 3.385 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1Cl ZINC000015671382 568961754 /nfs/dbraw/zinc/96/17/54/568961754.db2.gz BYEKLPWDNRLEBL-UHFFFAOYSA-N 0 2 413.286 3.443 50 0 HGAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000015731481 568981890 /nfs/dbraw/zinc/98/18/90/568981890.db2.gz XGKGTJBVBRNTGT-UHFFFAOYSA-N 0 2 404.394 3.324 50 0 HGAALN O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000008391059 568998407 /nfs/dbraw/zinc/99/84/07/568998407.db2.gz FMILAPBLTKKAIJ-SFHVURJKSA-N 0 2 411.483 3.138 50 0 HGAALN CC[C@H](C)NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000008402089 569000974 /nfs/dbraw/zinc/00/09/74/569000974.db2.gz UDMFEWPQUVNBBE-YOEHRIQHSA-N 0 2 416.547 3.027 50 0 HGAALN CC[C@H](C)NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000008402089 569000977 /nfs/dbraw/zinc/00/09/77/569000977.db2.gz UDMFEWPQUVNBBE-YOEHRIQHSA-N 0 2 416.547 3.027 50 0 HGAALN Cc1nn2c(nc(C)c2S(=O)(=O)Nc2ccc(Br)cc2C)s1 ZINC000065183565 569191109 /nfs/dbraw/zinc/19/11/09/569191109.db2.gz YKHVHSWAVSTZFR-UHFFFAOYSA-N 0 2 401.311 3.279 50 0 HGAALN CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(F)cc(Br)c2O)C1 ZINC000170606246 569244403 /nfs/dbraw/zinc/24/44/03/569244403.db2.gz DKIBZSQDFYLQFW-SNVBAGLBSA-N 0 2 403.248 3.033 50 0 HGAALN O=S(=O)(Nc1nnc(C(F)F)o1)c1cc(Cl)ccc1OC[C@@H]1CCCCO1 ZINC000170617351 569248062 /nfs/dbraw/zinc/24/80/62/569248062.db2.gz SRCDZDVAVLYPCF-JTQLQIEISA-N 0 2 423.825 3.409 50 0 HGAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccs1 ZINC000002210151 569297150 /nfs/dbraw/zinc/29/71/50/569297150.db2.gz VTCQHCGUMUMPHW-UHFFFAOYSA-N 0 2 424.554 3.132 50 0 HGAALN CSCC[C@@H](NC(=O)c1c[nH]c2ccc(F)cc2c1=O)c1nnc2ccccn21 ZINC000253496519 569381888 /nfs/dbraw/zinc/38/18/88/569381888.db2.gz KJZGVZGJNJNXQK-MRXNPFEDSA-N 0 2 411.462 3.346 50 0 HGAALN CCOC(=O)c1ccccc1OCc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC ZINC000002417154 569397408 /nfs/dbraw/zinc/39/74/08/569397408.db2.gz VZTDKGMQALZQHJ-QFBILLFUSA-N 0 2 417.483 3.239 50 0 HGAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1 ZINC000009684251 571279329 /nfs/dbraw/zinc/27/93/29/571279329.db2.gz LWDDANURSFTNGM-UHFFFAOYSA-N 0 2 411.911 3.330 50 0 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CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)s3)cc2)nn1 ZINC000009650651 571276648 /nfs/dbraw/zinc/27/66/48/571276648.db2.gz JCANSOIOIZMMKG-UHFFFAOYSA-N 0 2 423.541 3.108 50 0 HGAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1 ZINC000009684574 571279469 /nfs/dbraw/zinc/27/94/69/571279469.db2.gz KXJHPLFJFXFRAH-UHFFFAOYSA-N 0 2 405.520 3.375 50 0 HGAALN COCCNC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000021704854 571307458 /nfs/dbraw/zinc/30/74/58/571307458.db2.gz BGFANPJAYWSVOA-UHFFFAOYSA-N 0 2 420.516 3.173 50 0 HGAALN CS(=O)(=O)Nc1nc(CC(=O)Nc2ccc(Oc3ccccc3)cc2)cs1 ZINC000013730675 571309867 /nfs/dbraw/zinc/30/98/67/571309867.db2.gz MVKARARIFUUMEE-UHFFFAOYSA-N 0 2 403.485 3.488 50 0 HGAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1F ZINC000003581504 132266955 /nfs/dbraw/zinc/26/69/55/132266955.db2.gz XGAKGERBULKPOT-UHFFFAOYSA-N 0 2 404.385 3.482 50 0 HGAALN CCC(Nc1ccc(N(C)C)cc1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000009111123 132335924 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/nfs/dbraw/zinc/68/44/63/558684463.db2.gz LKZIWUDRRSKINY-JOCHJYFZSA-N 0 2 419.481 3.462 50 0 HGAALN CNC(=O)Cc1ccc(NS(=O)(=O)c2cc3ccc(Cl)nc3cc2F)cc1 ZINC000072301196 558751138 /nfs/dbraw/zinc/75/11/38/558751138.db2.gz WDLHRSYYOFLTNA-UHFFFAOYSA-N 0 2 407.854 3.117 50 0 HGAALN CNC(=O)c1ccc(CN(Cc2ccco2)Cc2nc(=O)c3sccc3[nH]2)cc1 ZINC000023186185 559030840 /nfs/dbraw/zinc/03/08/40/559030840.db2.gz PXWZSXQCPLRUSM-UHFFFAOYSA-N 0 2 408.483 3.140 50 0 HGAALN COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000004732579 559033241 /nfs/dbraw/zinc/03/32/41/559033241.db2.gz UCWHFAUULYXTMX-UHFFFAOYSA-N 0 2 402.497 3.488 50 0 HGAALN CC(C)CC(=O)N1CCC(c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1 ZINC000033272926 559034415 /nfs/dbraw/zinc/03/44/15/559034415.db2.gz XOLHTPLGEUOQEN-UHFFFAOYSA-N 0 2 416.503 3.271 50 0 HGAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)sc2c1 ZINC000011615547 559114705 /nfs/dbraw/zinc/11/47/05/559114705.db2.gz GWUASEMKQOVTFP-UHFFFAOYSA-N 0 2 421.500 3.463 50 0 HGAALN O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1 ZINC000014063487 559147485 /nfs/dbraw/zinc/14/74/85/559147485.db2.gz JYMQYSZVQPQKKN-UHFFFAOYSA-N 0 2 409.442 3.396 50 0 HGAALN CCOc1ccccc1NC(=O)CSC1=Nc2ccc(F)cc2S(=O)(=O)N1 ZINC000004853646 559192057 /nfs/dbraw/zinc/19/20/57/559192057.db2.gz NFCZHXHODNNDCB-UHFFFAOYSA-N 0 2 409.464 3.067 50 0 HGAALN Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)nn12 ZINC000005150896 559253681 /nfs/dbraw/zinc/25/36/81/559253681.db2.gz SZLADEYLCZPWAO-UHFFFAOYSA-N 0 2 401.398 3.179 50 0 HGAALN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCc1nc(=O)c2sccc2[nH]1 ZINC000005263267 560553062 /nfs/dbraw/zinc/55/30/62/560553062.db2.gz VKOGGEGJXHIRQY-UHFFFAOYSA-N 0 2 400.847 3.489 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@@H]2CCCO2)cc1 ZINC000017208839 560703952 /nfs/dbraw/zinc/70/39/52/560703952.db2.gz VRANFUKUUGPJMY-HNNXBMFYSA-N 0 2 414.487 3.030 50 0 HGAALN CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1 ZINC000018168906 560780832 /nfs/dbraw/zinc/78/08/32/560780832.db2.gz MHMWWXSEDPAFCG-UHFFFAOYSA-N 0 2 414.462 3.437 50 0 HGAALN CN1C(=O)NC(=O)C(=C(O)C=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000101403789 560793786 /nfs/dbraw/zinc/79/37/86/560793786.db2.gz QVRMHVHZCLXRQY-SEKJBOIESA-N 0 2 401.422 3.223 50 0 HGAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494898 560796138 /nfs/dbraw/zinc/79/61/38/560796138.db2.gz AAPAJAFOQYKDGQ-KRWDZBQOSA-N 0 2 409.467 3.146 50 0 HGAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=Nc3ccccc3S2)cc1 ZINC000101494898 560796139 /nfs/dbraw/zinc/79/61/39/560796139.db2.gz AAPAJAFOQYKDGQ-KRWDZBQOSA-N 0 2 409.467 3.146 50 0 HGAALN COc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)cc1Cl ZINC000102796618 560827836 /nfs/dbraw/zinc/82/78/36/560827836.db2.gz PLXXOKADBQCTHJ-UHFFFAOYSA-N 0 2 409.895 3.457 50 0 HGAALN COc1ccc2nc(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)cn2n1 ZINC000012441306 568724057 /nfs/dbraw/zinc/72/40/57/568724057.db2.gz BCCWHJWICRKEIJ-UHFFFAOYSA-N 0 2 416.409 3.484 50 0 HGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)s3)cc2)ncn1 ZINC000000945101 568754492 /nfs/dbraw/zinc/75/44/92/568754492.db2.gz VSQKPGBGHWUEFC-UHFFFAOYSA-N 0 2 424.891 3.253 50 0 HGAALN CN1C(=O)N[C@H](c2ccc(F)cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012560863 568858059 /nfs/dbraw/zinc/85/80/59/568858059.db2.gz LWGIRDKQTGACFI-XJKCOSOUSA-N 0 2 402.369 3.333 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)cc1 ZINC000012628224 568881731 /nfs/dbraw/zinc/88/17/31/568881731.db2.gz FPIQIGJNMBTYHA-ZDUSSCGKSA-N 0 2 417.512 3.444 50 0 HGAALN CC[C@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000008315535 568990105 /nfs/dbraw/zinc/99/01/05/568990105.db2.gz YKMSOWDHSZAFSH-WMLDXEAASA-N 0 2 416.547 3.027 50 0 HGAALN CC[C@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000008315535 568990106 /nfs/dbraw/zinc/99/01/06/568990106.db2.gz YKMSOWDHSZAFSH-WMLDXEAASA-N 0 2 416.547 3.027 50 0 HGAALN COC(=O)c1sccc1NS(=O)(=O)c1c2ccccc2sc1C(=O)OC ZINC000015864546 569016656 /nfs/dbraw/zinc/01/66/56/569016656.db2.gz VSNOHMCDHSBILN-UHFFFAOYSA-N 0 2 411.482 3.337 50 0 HGAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(NC(C)=O)nc3c2)c1 ZINC000015870105 569017130 /nfs/dbraw/zinc/01/71/30/569017130.db2.gz VMDPPUMVQUGCDB-UHFFFAOYSA-N 0 2 407.473 3.073 50 0 HGAALN CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000006553657 569065471 /nfs/dbraw/zinc/06/54/71/569065471.db2.gz CHXGROLJZRNIID-UHFFFAOYSA-N 0 2 415.475 3.005 50 0 HGAALN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)Nc1cc(Cl)ccc1OC ZINC000007002821 569198923 /nfs/dbraw/zinc/19/89/23/569198923.db2.gz OQRSGGZHUYFJIG-UHFFFAOYSA-N 0 2 400.884 3.281 50 0 HGAALN Cc1ccc(NC(=O)COC(=O)C2=NN(c3ccc(F)cc3)CC2=O)c(Cl)c1 ZINC000170616582 569247476 /nfs/dbraw/zinc/24/74/76/569247476.db2.gz PDCROFVKSURKGY-UHFFFAOYSA-N 0 2 403.797 3.474 50 0 HGAALN COc1cc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc(OC)c1 ZINC000013348798 569411003 /nfs/dbraw/zinc/41/10/03/569411003.db2.gz ASRIXKQVWPFMRT-UHFFFAOYSA-N 0 2 422.488 3.329 50 0 HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2cccc(C)c2)c1=O ZINC000008994392 571208294 /nfs/dbraw/zinc/20/82/94/571208294.db2.gz LXTDJZNSAGXKHD-OAQYLSRUSA-N 0 2 416.481 3.401 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2cccc(C)c2)c1=O ZINC000008994392 571208295 /nfs/dbraw/zinc/20/82/95/571208295.db2.gz LXTDJZNSAGXKHD-OAQYLSRUSA-N 0 2 416.481 3.401 50 0 biogenic HGAALN O=C1N[C@H](c2ccc3ncccc3c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009090294 571220407 /nfs/dbraw/zinc/22/04/07/571220407.db2.gz HKFUBPZSIICYSI-DAYGRLMNSA-N 0 2 421.400 3.400 50 0 HGAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCc2ccccc2C1 ZINC000009821415 571286316 /nfs/dbraw/zinc/28/63/16/571286316.db2.gz VWXGZRIAEUQERF-UHFFFAOYSA-N 0 2 413.524 3.071 50 0 HGAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)NCCC1=CCCCC1 ZINC000009828684 571287032 /nfs/dbraw/zinc/28/70/32/571287032.db2.gz ZUAYBZKGQBAQGR-UHFFFAOYSA-N 0 2 405.545 3.493 50 0 HGAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2C(=O)OC)cc1 ZINC000044921709 521521833 /nfs/dbraw/zinc/52/18/33/521521833.db2.gz YTOPSGQLMNPZIQ-UHFFFAOYSA-N 0 2 403.865 3.166 50 0 HGAALN CCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)c1 ZINC000045961611 521545302 /nfs/dbraw/zinc/54/53/02/521545302.db2.gz CAQYJADOQUIDTB-UHFFFAOYSA-N 0 2 422.528 3.352 50 0 HGAALN O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-n2cc[nH+]c2)c(F)c1)CC3 ZINC000032902970 526384703 /nfs/dbraw/zinc/38/47/03/526384703.db2.gz CVMBEWMSXRBHJU-NTEUORMPSA-N 0 2 402.385 3.364 50 0 HGAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3Cl)n2)cc1 ZINC000000680064 557055678 /nfs/dbraw/zinc/05/56/78/557055678.db2.gz QYWUNXCHRWFYTI-UHFFFAOYSA-N 0 2 404.879 3.344 50 0 HGAALN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000000780117 557078157 /nfs/dbraw/zinc/07/81/57/557078157.db2.gz WVBNMWNKZVPLAT-UHFFFAOYSA-N 0 2 412.471 3.155 50 0 HGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@](F)(Cl)C(F)(F)F ZINC000002096232 557313433 /nfs/dbraw/zinc/31/34/33/557313433.db2.gz CXNGXCIPGWQSHZ-LLVKDONJSA-N 0 2 417.793 3.349 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)no1 ZINC000004411692 557552792 /nfs/dbraw/zinc/55/27/92/557552792.db2.gz GLLILZZCQHFKGN-OAHLLOKOSA-N 0 2 415.471 3.498 50 0 HGAALN C[C@]1(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1(Cl)Cl ZINC000004749561 557592526 /nfs/dbraw/zinc/59/25/26/557592526.db2.gz LYOGEACYPKGQAF-CYBMUJFWSA-N 0 2 406.316 3.466 50 0 HGAALN CCn1cc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cn1 ZINC000002804377 557763374 /nfs/dbraw/zinc/76/33/74/557763374.db2.gz IMWAWKFSSLDBHN-UHFFFAOYSA-N 0 2 400.291 3.255 50 0 HGAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000008636564 557797809 /nfs/dbraw/zinc/79/78/09/557797809.db2.gz JSNWVDFOTNUKSM-UHFFFAOYSA-N 0 2 421.525 3.305 50 0 HGAALN COCc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C)c2)C1=O ZINC000004356053 558443449 /nfs/dbraw/zinc/44/34/49/558443449.db2.gz FVUVGBHFHKLADE-UNOMPAQXSA-N 0 2 418.453 3.126 50 0 HGAALN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)Sc1nnc(C)c(=O)[nH]1)CCCC2 ZINC000017975570 558829058 /nfs/dbraw/zinc/82/90/58/558829058.db2.gz LCWZDRPUTYYENQ-JTQLQIEISA-N 0 2 422.532 3.122 50 0 HGAALN O=C1CS[C@@H](c2cccc(NS(=O)(=O)c3ccc(Br)s3)c2)N1 ZINC000033139084 558888944 /nfs/dbraw/zinc/88/89/44/558888944.db2.gz GUTZGZRZMNYGRD-ZDUSSCGKSA-N 0 2 419.347 3.173 50 0 HGAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c(=S)n(Cc2ccccc2)c1=O ZINC000100749945 559262450 /nfs/dbraw/zinc/26/24/50/559262450.db2.gz YKUUXYWYCVWXNH-LJQANCHMSA-N 0 2 407.495 3.154 50 0 biogenic HGAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=S)n(Cc2ccccc2)c1O ZINC000100749945 559262452 /nfs/dbraw/zinc/26/24/52/559262452.db2.gz YKUUXYWYCVWXNH-LJQANCHMSA-N 0 2 407.495 3.154 50 0 biogenic HGAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2 ZINC000005185932 559290759 /nfs/dbraw/zinc/29/07/59/559290759.db2.gz PTQMJPWQYRDWHN-HOTGVXAUSA-N 0 2 403.895 3.449 50 0 HGAALN COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O 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HGAALN O=C(NCCc1cn2ccccc2[nH+]1)c1nn(-c2ccccc2C(F)(F)F)cc1[O-] ZINC000012668828 568907217 /nfs/dbraw/zinc/90/72/17/568907217.db2.gz LMJSHVSTBBTPMA-UHFFFAOYSA-N 0 2 415.375 3.217 50 0 HGAALN COc1ccccc1NC(=O)c1c(C)[nH]nc1NS(=O)(=O)c1ccc(C)c(F)c1 ZINC000084183375 568942649 /nfs/dbraw/zinc/94/26/49/568942649.db2.gz OSGSOZBBWZWIFV-UHFFFAOYSA-N 0 2 418.450 3.227 50 0 HGAALN COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1 ZINC000004317327 568962652 /nfs/dbraw/zinc/96/26/52/568962652.db2.gz BKBDQMKCEHMXGA-UHFFFAOYSA-N 0 2 400.435 3.047 50 0 HGAALN CC[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000008315534 568989987 /nfs/dbraw/zinc/98/99/87/568989987.db2.gz YKMSOWDHSZAFSH-RHSMWYFYSA-N 0 2 416.547 3.027 50 0 HGAALN CC[C@@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000008315534 568989988 /nfs/dbraw/zinc/98/99/88/568989988.db2.gz YKMSOWDHSZAFSH-RHSMWYFYSA-N 0 2 416.547 3.027 50 0 HGAALN CCCCNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000008394857 568999206 /nfs/dbraw/zinc/99/92/06/568999206.db2.gz DZXFOSXDWWKLCI-QGZVFWFLSA-N 0 2 416.547 3.029 50 0 HGAALN CCCCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000008394857 568999207 /nfs/dbraw/zinc/99/92/07/568999207.db2.gz DZXFOSXDWWKLCI-QGZVFWFLSA-N 0 2 416.547 3.029 50 0 HGAALN O=C(CSc1ccncc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006145915 569014671 /nfs/dbraw/zinc/01/46/71/569014671.db2.gz VOPCTCXGKDXNCV-UHFFFAOYSA-N 0 2 406.514 3.070 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccco3)cc2)nc(C)n1 ZINC000006800765 569128821 /nfs/dbraw/zinc/12/88/21/569128821.db2.gz FIHOSLUWEMZUFC-UHFFFAOYSA-N 0 2 400.460 3.059 50 0 HGAALN Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)Nc1ccc(C(N)=O)cc1 ZINC000036358483 569149759 /nfs/dbraw/zinc/14/97/59/569149759.db2.gz SQQDPPFAUSQNQU-UHFFFAOYSA-N 0 2 404.879 3.042 50 0 HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(-c2cccc(C)c2)c1=O ZINC000008994391 571208319 /nfs/dbraw/zinc/20/83/19/571208319.db2.gz LXTDJZNSAGXKHD-NRFANRHFSA-N 0 2 416.481 3.401 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(-c2cccc(C)c2)c1=O ZINC000008994391 571208320 /nfs/dbraw/zinc/20/83/20/571208320.db2.gz LXTDJZNSAGXKHD-NRFANRHFSA-N 0 2 416.481 3.401 50 0 biogenic HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(-c2ccccc2)c1=O ZINC000009058615 571217043 /nfs/dbraw/zinc/21/70/43/571217043.db2.gz GIUBVIVPTHIAFT-FQEVSTJZSA-N 0 2 402.454 3.092 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(-c2ccccc2)c1=O ZINC000009058615 571217045 /nfs/dbraw/zinc/21/70/45/571217045.db2.gz GIUBVIVPTHIAFT-FQEVSTJZSA-N 0 2 402.454 3.092 50 0 biogenic HGAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc2ccccc2n1 ZINC000009714402 571281426 /nfs/dbraw/zinc/28/14/26/571281426.db2.gz BSJUULUMKSOWSY-UHFFFAOYSA-N 0 2 422.444 3.375 50 0 HGAALN CC(C)CCNC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828502 571286864 /nfs/dbraw/zinc/28/68/64/571286864.db2.gz HGTMCWPXLPZVFA-UHFFFAOYSA-N 0 2 401.941 3.302 50 0 HGAALN COc1cc(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc(OC)c1 ZINC000032778608 522669727 /nfs/dbraw/zinc/66/97/27/522669727.db2.gz OIKLLBPVPKGXEX-UHFFFAOYSA-N 0 2 412.471 3.301 50 0 HGAALN Cc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000000653388 557039868 /nfs/dbraw/zinc/03/98/68/557039868.db2.gz YEHXRPROGPJEEI-UHFFFAOYSA-N 0 2 417.512 3.300 50 0 HGAALN C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000917510 557117864 /nfs/dbraw/zinc/11/78/64/557117864.db2.gz GPUZGMZMKUODHR-CYBMUJFWSA-N 0 2 403.485 3.350 50 0 HGAALN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC ZINC000000945498 557122902 /nfs/dbraw/zinc/12/29/02/557122902.db2.gz QBMHTRQWCIPPON-UHFFFAOYSA-N 0 2 417.443 3.053 50 0 HGAALN COC(=O)c1scc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C(=O)OC ZINC000001027096 557145309 /nfs/dbraw/zinc/14/53/09/557145309.db2.gz XDISACOTFAOSJQ-UHFFFAOYSA-N 0 2 423.390 3.141 50 0 HGAALN CCOc1cccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764827 557461700 /nfs/dbraw/zinc/46/17/00/557461700.db2.gz QMJTXSXDSJXFML-UHFFFAOYSA-N 0 2 406.486 3.325 50 0 HGAALN CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1OC ZINC000034767050 557462392 /nfs/dbraw/zinc/46/23/92/557462392.db2.gz YEDWFSUHWGCHDN-HNNXBMFYSA-N 0 2 414.506 3.375 50 0 HGAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCCCC3)cc2[nH]c1=S ZINC000003043747 557786778 /nfs/dbraw/zinc/78/67/78/557786778.db2.gz MRLOQAHVFHRWDA-UHFFFAOYSA-N 0 2 409.511 3.368 50 0 HGAALN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000009323391 557837090 /nfs/dbraw/zinc/83/70/90/557837090.db2.gz AVUDJAKMBGLGFO-UEEORIODSA-N 0 2 420.668 3.406 50 0 HGAALN COCCn1c(Cc2ccccc2)nnc1SCc1nc(=O)c2sccc2[nH]1 ZINC000014157331 558625643 /nfs/dbraw/zinc/62/56/43/558625643.db2.gz RBIWIYUQEFUDFO-UHFFFAOYSA-N 0 2 413.528 3.106 50 0 HGAALN O=S(=O)(Nc1cccc(OCCn2cccn2)c1)c1cnn(Cc2ccccc2)c1 ZINC000058135512 558900753 /nfs/dbraw/zinc/90/07/53/558900753.db2.gz UXNWYSSSCTWKLC-UHFFFAOYSA-N 0 2 423.498 3.008 50 0 HGAALN CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)cc1 ZINC000058135259 558900807 /nfs/dbraw/zinc/90/08/07/558900807.db2.gz FQIIYXVQKYLEEB-UHFFFAOYSA-N 0 2 412.515 3.214 50 0 HGAALN CCCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000023078798 558999298 /nfs/dbraw/zinc/99/92/98/558999298.db2.gz LLJJEJWYPHYJTO-KRWDZBQOSA-N 0 2 416.547 3.029 50 0 HGAALN CCCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000023078798 558999299 /nfs/dbraw/zinc/99/92/99/558999299.db2.gz LLJJEJWYPHYJTO-KRWDZBQOSA-N 0 2 416.547 3.029 50 0 HGAALN COc1cc(C=C2OC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000096911457 558999683 /nfs/dbraw/zinc/99/96/83/558999683.db2.gz XMEMZRCHCDWCKR-CXUHLZMHSA-N 0 2 402.403 3.464 50 0 HGAALN CCCCCC(=O)N1CCc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2C1 ZINC000077469886 559006201 /nfs/dbraw/zinc/00/62/01/559006201.db2.gz QIKBUEXQFSHLIZ-UHFFFAOYSA-N 0 2 408.549 3.112 50 0 HGAALN CC(C)CCn1c2ccccc2c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O ZINC000100035344 559128997 /nfs/dbraw/zinc/12/89/97/559128997.db2.gz MQFPIRFODWNQIO-UHFFFAOYSA-N 0 2 411.483 3.314 50 0 in-vivo HGAALN CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1 ZINC000005154706 559254325 /nfs/dbraw/zinc/25/43/25/559254325.db2.gz WGJXMSRNSYXFAF-UHFFFAOYSA-N 0 2 410.499 3.194 50 0 HGAALN Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1 ZINC000005154682 559254345 /nfs/dbraw/zinc/25/43/45/559254345.db2.gz MPFZJUFLALKCMM-UHFFFAOYSA-N 0 2 400.891 3.448 50 0 HGAALN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1C ZINC000005252602 560551666 /nfs/dbraw/zinc/55/16/66/560551666.db2.gz RAIBSUJVQUFUCC-UHFFFAOYSA-N 0 2 412.489 3.001 50 0 HGAALN CCC(NCc1cc(OC)cc(OC)c1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101064861 560769553 /nfs/dbraw/zinc/76/95/53/560769553.db2.gz AQFXABMYTOSWGD-FMQUCBEESA-N 0 2 423.469 3.049 50 0 HGAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102716214 560823315 /nfs/dbraw/zinc/82/33/15/560823315.db2.gz ZASFLYPBFPIUCE-CQSZACIVSA-N 0 2 422.441 3.270 50 0 HGAALN COc1cccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)N2CCOCC2)c1 ZINC000022852457 568415605 /nfs/dbraw/zinc/41/56/05/568415605.db2.gz PLPHCHGFTUGUTK-MRXNPFEDSA-N 0 2 412.471 3.187 50 0 HGAALN COc1cc(C)c(S(=O)(=O)Nc2ccc([NH+]3CCCC3)cc2C(=O)[O-])cc1OC ZINC000095460458 568620199 /nfs/dbraw/zinc/62/01/99/568620199.db2.gz BEBRHLRVRQXYRM-UHFFFAOYSA-N 0 2 420.487 3.111 50 0 HGAALN O=S(=O)(Nc1ccc(Cl)c(CN2CCOCC2)c1)c1cc(F)ccc1F ZINC000225478336 568641626 /nfs/dbraw/zinc/64/16/26/568641626.db2.gz BAWXAPVTZRSTCR-UHFFFAOYSA-N 0 2 402.850 3.251 50 0 HGAALN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(OC)c1 ZINC000000945500 568754534 /nfs/dbraw/zinc/75/45/34/568754534.db2.gz JWNQNPDQHHOKSB-UHFFFAOYSA-N 0 2 417.443 3.053 50 0 HGAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]c1=O ZINC000021882687 568757807 /nfs/dbraw/zinc/75/78/07/568757807.db2.gz GDAOKGPEPVARLF-UHFFFAOYSA-N 0 2 409.471 3.242 50 0 HGAALN CN(C1CCCCC1)S(=O)(=O)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000096997099 568766087 /nfs/dbraw/zinc/76/60/87/568766087.db2.gz AXIFQHJJNLBKBA-UHFFFAOYSA-N 0 2 408.545 3.441 50 0 HGAALN Cc1noc(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(Br)cc2)c1 ZINC000002791064 568809706 /nfs/dbraw/zinc/80/97/06/568809706.db2.gz YTRRFROJKBPJJL-UHFFFAOYSA-N 0 2 411.281 3.100 50 0 HGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1COc2ccccc2C1 ZINC000012561016 568858556 /nfs/dbraw/zinc/85/85/56/568858556.db2.gz MHMPJXSVPGKTCF-CQSZACIVSA-N 0 2 415.496 3.134 50 0 HGAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccc(F)cc1 ZINC000015731509 568982015 /nfs/dbraw/zinc/98/20/15/568982015.db2.gz SRLRIAXCDPLSBQ-UHFFFAOYSA-N 0 2 400.431 3.493 50 0 HGAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]c1=O ZINC000064774852 569093381 /nfs/dbraw/zinc/09/33/81/569093381.db2.gz GOSXOUWPCZXFIM-UHFFFAOYSA-N 0 2 409.471 3.242 50 0 HGAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)n(C)c(C)c1-c1nnc(C)o1 ZINC000065194105 569192662 /nfs/dbraw/zinc/19/26/62/569192662.db2.gz DPHOHUYAQUYOQI-UHFFFAOYSA-N 0 2 410.883 3.463 50 0 HGAALN Cc1cc(O)c(C2=Nc3ncnn3[C@@H](c3ccc(Br)cc3)C2)c(=O)o1 ZINC000170625864 569250264 /nfs/dbraw/zinc/25/02/64/569250264.db2.gz WJQYVGYJOBDDMB-CYBMUJFWSA-N 0 2 401.220 3.122 50 0 HGAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 ZINC000038677501 571060755 /nfs/dbraw/zinc/06/07/55/571060755.db2.gz AAMCZTVUCRXDFH-UHFFFAOYSA-N 0 2 416.528 3.482 50 0 HGAALN Cc1ccccc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1 ZINC000009153254 571231410 /nfs/dbraw/zinc/23/14/10/571231410.db2.gz MDAVXQIYAMXERI-UHFFFAOYSA-N 0 2 413.480 3.049 50 0 HGAALN COc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000009828713 571287040 /nfs/dbraw/zinc/28/70/40/571287040.db2.gz RRZSIUJDIZRAIW-UHFFFAOYSA-N 0 2 403.485 3.134 50 0 HGAALN CS(=O)(=O)Nc1nc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cs1 ZINC000024842969 571309892 /nfs/dbraw/zinc/30/98/92/571309892.db2.gz HYTPWCKEPDGKKZ-UHFFFAOYSA-N 0 2 413.830 3.368 50 0 HGAALN CC[NH+](CC)c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c(C)c1 ZINC000020574761 520920936 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0 HGAALN CC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O ZINC000001407466 568928524 /nfs/dbraw/zinc/92/85/24/568928524.db2.gz HWDLJNCYWHAIHZ-LFIBNONCSA-N 0 2 421.350 3.491 50 0 HGAALN CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000015781503 569002712 /nfs/dbraw/zinc/00/27/12/569002712.db2.gz PHGKGBXUXJJLTG-UHFFFAOYSA-N 0 2 420.965 3.305 50 0 HGAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnc(C4CC4)o3)cs2)cc1 ZINC000065098735 569176871 /nfs/dbraw/zinc/17/68/71/569176871.db2.gz IVGDDQACTSNRFI-UHFFFAOYSA-N 0 2 405.457 3.263 50 0 HGAALN Cc1ncc2c(c1O)[C@H](c1c(=O)[nH]c(=S)n(-c3ccccc3Cl)c1O)OC2 ZINC000002146267 569289629 /nfs/dbraw/zinc/28/96/29/569289629.db2.gz DQWWBZGSPQPTDP-OAHLLOKOSA-N 0 2 403.847 3.283 50 0 biogenic HGAALN COCCCNC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349409 569411068 /nfs/dbraw/zinc/41/10/68/569411068.db2.gz MEITYEIYWMUUNB-UHFFFAOYSA-N 0 2 420.516 3.255 50 0 HGAALN COc1cc(NS(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)cc(OC)c1OC ZINC000009686477 571279989 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50 0 HGAALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)CCc2ccccc2)c1 ZINC000101802209 560802023 /nfs/dbraw/zinc/80/20/23/560802023.db2.gz OQWQIGUSOGIIAG-UHFFFAOYSA-N 0 2 401.470 3.200 50 0 HGAALN CCOc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)C2CCCCC2)cc1 ZINC000101802451 560802135 /nfs/dbraw/zinc/80/21/35/560802135.db2.gz BIKQOXATJMUGGH-UHFFFAOYSA-N 0 2 409.490 3.238 50 0 HGAALN COc1ccc(C2=NO[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(O)=C23)cc1OC ZINC000102894831 560833258 /nfs/dbraw/zinc/83/32/58/560833258.db2.gz FIZFELCGKLUBJV-NVXWUHKLSA-N 0 2 420.343 3.015 50 0 HGAALN CCn1c(=O)c2ccc(C(=O)NCc3cccc(Br)c3)cc2[nH]c1=S ZINC000103063566 560837180 /nfs/dbraw/zinc/83/71/80/560837180.db2.gz PZIKBHZKYZWSGP-UHFFFAOYSA-N 0 2 418.316 3.398 50 0 HGAALN CCc1nc2n(n1)C(=O)C([C@H](c1cccc(C(F)(F)F)c1)N1CCOCC1)S2 ZINC000022854261 568415642 /nfs/dbraw/zinc/41/56/42/568415642.db2.gz XCYNIZZRLSXEAL-AWEZNQCLSA-N 0 2 412.437 3.499 50 0 HGAALN Cc1cc(C)nc(Nc2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)cs2)n1 ZINC000049032321 568445907 /nfs/dbraw/zinc/44/59/07/568445907.db2.gz WLBUDENLSFMNMC-UHFFFAOYSA-N 0 2 410.503 3.382 50 0 HGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2)s1 ZINC000000755010 568472124 /nfs/dbraw/zinc/47/21/24/568472124.db2.gz GVAQBFTXFBDODL-UHFFFAOYSA-N 0 2 418.500 3.162 50 0 HGAALN COc1ccc(Cc2nnc(SCC(=O)N(c3ccccc3)C(C)C)[nH]c2=O)cc1 ZINC000012348440 568495375 /nfs/dbraw/zinc/49/53/75/568495375.db2.gz HGNWVIVEFWSFFN-UHFFFAOYSA-N 0 2 424.526 3.298 50 0 HGAALN CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cnoc2-c2ccccc2)c1 ZINC000095454510 568616295 /nfs/dbraw/zinc/61/62/95/568616295.db2.gz BGMLFELMDXJRTR-UHFFFAOYSA-N 0 2 412.876 3.199 50 0 HGAALN COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC3)s2)cc1Cl ZINC000021028533 568658764 /nfs/dbraw/zinc/65/87/64/568658764.db2.gz NZGUINJSDJQYBP-UHFFFAOYSA-N 0 2 400.909 3.447 50 0 HGAALN COc1cc2c(cc1OC)[C@H](CC(=O)[O-])[N@H+](CC(=O)Nc1ccc(F)cc1C)CC2 ZINC000021046060 568660375 /nfs/dbraw/zinc/66/03/75/568660375.db2.gz IVTNAURQTOYATO-SFHVURJKSA-N 0 2 416.449 3.164 50 0 HGAALN COc1cc2c(cc1OC)[C@H](CC(=O)[O-])[N@@H+](CC(=O)Nc1ccc(F)cc1C)CC2 ZINC000021046060 568660378 /nfs/dbraw/zinc/66/03/78/568660378.db2.gz IVTNAURQTOYATO-SFHVURJKSA-N 0 2 416.449 3.164 50 0 HGAALN O=S(=O)(Nc1ccc(F)c(-c2nc[nH]n2)c1)c1ccccc1OC(F)(F)F ZINC000241231124 568730885 /nfs/dbraw/zinc/73/08/85/568730885.db2.gz KSFPLSMLDNVLIY-UHFFFAOYSA-N 0 2 402.329 3.310 50 0 HGAALN O=C(NC[C@H]1CCCO1)c1ccc(Cn2c(=O)c3sccc3[nH]c2=S)cc1 ZINC000002932474 568818470 /nfs/dbraw/zinc/81/84/70/568818470.db2.gz TYDZBRDEKWKHGS-CQSZACIVSA-N 0 2 401.513 3.078 50 0 HGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1COc2ccccc2C1 ZINC000012561014 568858383 /nfs/dbraw/zinc/85/83/83/568858383.db2.gz MHMPJXSVPGKTCF-AWEZNQCLSA-N 0 2 415.496 3.134 50 0 HGAALN COC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br ZINC000012605810 568871202 /nfs/dbraw/zinc/87/12/02/568871202.db2.gz LQTKETOBGZFGQZ-UHFFFAOYSA-N 0 2 406.204 3.315 50 0 HGAALN CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1C ZINC000085597894 569002678 /nfs/dbraw/zinc/00/26/78/569002678.db2.gz PUNGCHPHPVAHON-UHFFFAOYSA-N 0 2 416.883 3.280 50 0 HGAALN Cc1ccccc1-n1c(=O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c([O-])[nH]c1=S ZINC000001850076 569056568 /nfs/dbraw/zinc/05/65/68/569056568.db2.gz URJSDWPFBDPTKH-LJQANCHMSA-N 0 2 404.495 3.252 50 0 biogenic HGAALN OC(c1cccs1)=C1[C@@H](c2ccc(F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170623521 569249828 /nfs/dbraw/zinc/24/98/28/569249828.db2.gz STEYOCFEPKCBKG-ZOWXZIJZSA-N 0 2 404.410 3.156 50 0 HGAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCc3ccco3)cs2)cc1 ZINC000016848596 569265439 /nfs/dbraw/zinc/26/54/39/569265439.db2.gz LZMPYFIDPDLUIK-UHFFFAOYSA-N 0 2 405.501 3.094 50 0 HGAALN COC(=O)c1cccc(S(=O)(=O)Nc2nnc(-c3ccc(C)c(F)c3)o2)c1C ZINC000253432461 569369909 /nfs/dbraw/zinc/36/99/09/569369909.db2.gz KLTKUXIGMZPOSB-UHFFFAOYSA-N 0 2 405.407 3.080 50 0 HGAALN COc1ccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)c(OC)c1 ZINC000013348794 569411051 /nfs/dbraw/zinc/41/10/51/569411051.db2.gz UBKNEIFXCUCJIW-UHFFFAOYSA-N 0 2 422.488 3.329 50 0 HGAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3cccs3)cs2)cc1 ZINC000009828574 571286879 /nfs/dbraw/zinc/28/68/79/571286879.db2.gz BICFLKQLVBLISP-UHFFFAOYSA-N 0 2 407.542 3.173 50 0 HGAALN CCC(Nc1cc(OC)ccc1OC)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000009111465 132335953 /nfs/dbraw/zinc/33/59/53/132335953.db2.gz CFLMJZXVTDGVKE-XDJHFCHBSA-N 0 2 409.442 3.371 50 0 HGAALN CCc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)c(=O)[nH]2)cc1 ZINC000032836341 523975134 /nfs/dbraw/zinc/97/51/34/523975134.db2.gz JVRCHTIPAGRWPL-UHFFFAOYSA-N 0 2 424.482 3.309 50 0 HGAALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000000813919 557088772 /nfs/dbraw/zinc/08/87/72/557088772.db2.gz JYUZNXUFXMUSGD-UHFFFAOYSA-N 0 2 424.525 3.358 50 0 HGAALN Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000858374 557103714 /nfs/dbraw/zinc/10/37/14/557103714.db2.gz GPDGDULBCLBRPM-UHFFFAOYSA-N 0 2 403.485 3.270 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)nc(C)n1 ZINC000002902372 557424850 /nfs/dbraw/zinc/42/48/50/557424850.db2.gz SBIHBLDDYXEECP-UHFFFAOYSA-N 0 2 410.499 3.466 50 0 HGAALN O=C1C([C@@H](c2ccccc2F)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022852133 557839755 /nfs/dbraw/zinc/83/97/55/557839755.db2.gz YBYGPASPHIUAMG-OAHLLOKOSA-N 0 2 400.435 3.317 50 0 HGAALN O=C1N[C@H](c2ccc3ncccc3c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000012524462 558424633 /nfs/dbraw/zinc/42/46/33/558424633.db2.gz HKFUBPZSIICYSI-IIDMSEBBSA-N 0 2 421.400 3.400 50 0 HGAALN CCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000013111428 558515301 /nfs/dbraw/zinc/51/53/01/558515301.db2.gz DVWOKHMCWKXNDT-UHFFFAOYSA-N 0 2 401.319 3.483 50 0 HGAALN CS(=O)(=O)Nc1cccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000028250422 558693706 /nfs/dbraw/zinc/69/37/06/558693706.db2.gz WMSZANDRBKORDA-UHFFFAOYSA-N 0 2 401.318 3.227 50 0 HGAALN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3cccc(Cl)c3)on2)C1=O ZINC000030036099 558726739 /nfs/dbraw/zinc/72/67/39/558726739.db2.gz SRQJDWSBDBCRCA-FQEVSTJZSA-N 0 2 410.817 3.107 50 0 HGAALN COc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000017082363 558814454 /nfs/dbraw/zinc/81/44/54/558814454.db2.gz HMHUWXVDCAKWEQ-UHFFFAOYSA-N 0 2 402.432 3.436 50 0 HGAALN O=C1C2C(c3nnc(CCc4ccccc4)[nH]3)C3C=CC2(CN1C1CCCCC1)O3 ZINC000065435347 558977652 /nfs/dbraw/zinc/97/76/52/558977652.db2.gz UVWISYWFXPLRPL-LOCCHRAXSA-N 0 2 404.514 3.172 50 0 HGAALN CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1 ZINC000033298974 559048279 /nfs/dbraw/zinc/04/82/79/559048279.db2.gz HZQRGFRTMMHJJC-UHFFFAOYSA-N 0 2 408.935 3.216 50 0 HGAALN CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1ccc(F)c(F)c1F)C(F)(F)F ZINC000005332950 560566721 /nfs/dbraw/zinc/56/67/21/560566721.db2.gz FOSFZRGIXWWKSH-HNNXBMFYSA-N 0 2 400.319 3.500 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(C)n1 ZINC000003135842 560637261 /nfs/dbraw/zinc/63/72/61/560637261.db2.gz OBRRFIAOYWXTNI-UHFFFAOYSA-N 0 2 400.435 3.286 50 0 HGAALN CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=S)n(-c2cccc(F)c2)c1O ZINC000100929986 560763259 /nfs/dbraw/zinc/76/32/59/560763259.db2.gz CDJWEOOZUFNFIS-SFHVURJKSA-N 0 2 411.458 3.234 50 0 HGAALN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2c(=O)n3[nH]ccc3nc2C1 ZINC000102990184 560836060 /nfs/dbraw/zinc/83/60/60/560836060.db2.gz ZKVZLXRXPNROHT-UHFFFAOYSA-N 0 2 411.771 3.285 50 0 HGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)C1(c2ccc(F)cc2)CC1 ZINC000095451161 568614544 /nfs/dbraw/zinc/61/45/44/568614544.db2.gz SEMWMTYMCHKWEG-UHFFFAOYSA-N 0 2 418.475 3.148 50 0 HGAALN Cc1cc(=O)n2nc(CN(C(=O)CCc3ccccc3)c3ccc(F)cc3)[nH]c2n1 ZINC000096319227 568727503 /nfs/dbraw/zinc/72/75/03/568727503.db2.gz HRPGAAQWCXLDHQ-UHFFFAOYSA-N 0 2 405.433 3.031 50 0 HGAALN CN1C(=O)N[C@H](c2cccc(F)c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000002502277 568777354 /nfs/dbraw/zinc/77/73/54/568777354.db2.gz RKDPVVPQUMMOQU-ZENOOKHLSA-N 0 2 402.369 3.333 50 0 HGAALN CCOCCCn1c(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]c1=S ZINC000002972217 568832118 /nfs/dbraw/zinc/83/21/18/568832118.db2.gz GJMVZKIDUUJLAO-UHFFFAOYSA-N 0 2 415.490 3.181 50 0 HGAALN CCc1nc(-c2cc(S(=O)(=O)Nc3cc(OC)ccc3OC)c(C)s2)no1 ZINC000035539292 569043708 /nfs/dbraw/zinc/04/37/08/569043708.db2.gz JTRBYKMAVRCUDO-UHFFFAOYSA-N 0 2 409.489 3.487 50 0 HGAALN COc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CCC1)C2 ZINC000065196294 569194525 /nfs/dbraw/zinc/19/45/25/569194525.db2.gz HANZCEJTAGDODU-UHFFFAOYSA-N 0 2 406.529 3.242 50 0 HGAALN O=C(NCc1cn2ccccc2[nH+]1)c1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000007027442 569201704 /nfs/dbraw/zinc/20/17/04/569201704.db2.gz NANSLPPATVVKHY-UHFFFAOYSA-N 0 2 412.496 3.127 50 0 HGAALN CCCCN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1 ZINC000007054511 569214348 /nfs/dbraw/zinc/21/43/48/569214348.db2.gz NQFYQNNGIHHERL-UHFFFAOYSA-N 0 2 400.497 3.047 50 0 HGAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 ZINC000007428364 569238421 /nfs/dbraw/zinc/23/84/21/569238421.db2.gz XYDUJBUIBDTYMB-UHFFFAOYSA-N 0 2 404.469 3.447 50 0 HGAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003629980 569321341 /nfs/dbraw/zinc/32/13/41/569321341.db2.gz QIIWBMUFGBHSRC-UHFFFAOYSA-N 0 2 405.273 3.283 50 0 HGAALN Cc1nn(-c2ccccc2)c2c1cc1c(=O)[nH]c(=O)nc-1n2-c1cccc(Cl)c1 ZINC000002257581 569324832 /nfs/dbraw/zinc/32/48/32/569324832.db2.gz MGXWFGNNQYOTOU-UHFFFAOYSA-N 0 2 403.829 3.326 50 0 HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(Cc2ccccc2)c1=O ZINC000008995941 571208902 /nfs/dbraw/zinc/20/89/02/571208902.db2.gz ZKBNDKNQZXPRLV-NRFANRHFSA-N 0 2 416.481 3.152 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)nc([O-])n(Cc2ccccc2)c1=O ZINC000008995941 571208903 /nfs/dbraw/zinc/20/89/03/571208903.db2.gz ZKBNDKNQZXPRLV-NRFANRHFSA-N 0 2 416.481 3.152 50 0 biogenic HGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2ccc(F)cc2)c1=O ZINC000009013453 571211013 /nfs/dbraw/zinc/21/10/13/571211013.db2.gz RBUQPRQQJVEJKH-HXUWFJFHSA-N 0 2 420.444 3.232 50 0 biogenic HGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2ccc(F)cc2)c1=O ZINC000009013453 571211014 /nfs/dbraw/zinc/21/10/14/571211014.db2.gz RBUQPRQQJVEJKH-HXUWFJFHSA-N 0 2 420.444 3.232 50 0 biogenic HGAALN Cc1ccc(S(=O)(=O)Nc2nc(N)n(-c3nc(-c4ccccc4)cs3)n2)cc1 ZINC000009421804 571257178 /nfs/dbraw/zinc/25/71/78/571257178.db2.gz VDKCBFDPTLZCPJ-UHFFFAOYSA-N 0 2 412.500 3.082 50 0 HGAALN CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000012180496 132355776 /nfs/dbraw/zinc/35/57/76/132355776.db2.gz NHZXGGXUPBPPSG-UHFFFAOYSA-N 0 2 420.965 3.305 50 0 HGAALN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000020574836 521384781 /nfs/dbraw/zinc/38/47/81/521384781.db2.gz GKHQVQWNPDWSSV-UHFFFAOYSA-N 0 2 416.883 3.280 50 0 HGAALN CCOC(=O)c1ccc(NC(=O)c2nn(C)c3c2Cc2cc(OC)c(OC)cc2-3)cc1 ZINC000032124288 521516188 /nfs/dbraw/zinc/51/61/88/521516188.db2.gz SQPODPCPFPTZRS-UHFFFAOYSA-N 0 2 421.453 3.438 50 0 biogenic HGAALN COC(=O)c1cccc(S(=O)(=O)Nc2cccnc2Oc2ccc(OC)cc2)c1 ZINC000032915851 522251059 /nfs/dbraw/zinc/25/10/59/522251059.db2.gz NKGDYADGFKQFKH-UHFFFAOYSA-N 0 2 414.439 3.470 50 0 HGAALN O=C1O[C@H](Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c2ccccc21 ZINC000001408075 557259019 /nfs/dbraw/zinc/25/90/19/557259019.db2.gz KJRYWXJYNHHNBT-KRWDZBQOSA-N 0 2 416.846 3.212 50 0 HGAALN CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002988432 557437291 /nfs/dbraw/zinc/43/72/91/557437291.db2.gz USWCXXKKOXBKFK-UHFFFAOYSA-N 0 2 417.468 3.122 50 0 HGAALN CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1 ZINC000034763669 557461098 /nfs/dbraw/zinc/46/10/98/557461098.db2.gz PPKGIAALQLTGFC-OAHLLOKOSA-N 0 2 407.474 3.066 50 0 HGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)no1 ZINC000004411691 557552749 /nfs/dbraw/zinc/55/27/49/557552749.db2.gz GLLILZZCQHFKGN-HNNXBMFYSA-N 0 2 415.471 3.498 50 0 HGAALN CCc1sc(C(=O)Nn2c(=O)c3ccccc3[nH]c2=S)cc1Br ZINC000002789963 557759825 /nfs/dbraw/zinc/75/98/25/557759825.db2.gz UVSOXWODNGZXTA-UHFFFAOYSA-N 0 2 410.318 3.456 50 0 HGAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CCOCC1)S2 ZINC000022854200 557839235 /nfs/dbraw/zinc/83/92/35/557839235.db2.gz OTHGIBDVLZJTLS-AWEZNQCLSA-N 0 2 423.336 3.243 50 0 HGAALN CC(=O)N1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 ZINC000025573175 558644269 /nfs/dbraw/zinc/64/42/69/558644269.db2.gz JHSCNEZGUWZUKZ-UHFFFAOYSA-N 0 2 402.907 3.381 50 0 HGAALN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(O)cc1O ZINC000025893363 558651508 /nfs/dbraw/zinc/65/15/08/558651508.db2.gz GCEUQFJLWKAFEQ-UHFFFAOYSA-N 0 2 405.863 3.434 50 0 HGAALN O=C(COc1ccc2ccccc2c1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000025894031 558651576 /nfs/dbraw/zinc/65/15/76/558651576.db2.gz YJMXKQZJRJJKJB-UHFFFAOYSA-N 0 2 424.522 3.188 50 0 HGAALN O=C(Nn1c(=O)c2c3c(sc2[nH]c1=S)CCC3)c1ccc(Br)o1 ZINC000017089092 558817741 /nfs/dbraw/zinc/81/77/41/558817741.db2.gz JGJUDKIQTJHOGB-UHFFFAOYSA-N 0 2 412.290 3.349 50 0 HGAALN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1 ZINC000017090100 558818707 /nfs/dbraw/zinc/81/87/07/558818707.db2.gz DHCAANZPRVPCHA-ZIAGYGMSSA-N 0 2 414.574 3.216 50 0 HGAALN CCc1ccc(S(=O)(=O)Nc2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)cc1 ZINC000058392636 558923456 /nfs/dbraw/zinc/92/34/56/558923456.db2.gz UKAQAQXDRRMFHE-UHFFFAOYSA-N 0 2 412.393 3.147 50 0 HGAALN O=S(=O)(Nc1nnc(-c2ccccc2)o1)c1cc(Br)cc2c1OCC2 ZINC000097143762 558996996 /nfs/dbraw/zinc/99/69/96/558996996.db2.gz YUFWEHKGKIEEGX-UHFFFAOYSA-N 0 2 422.260 3.235 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)NCc3ccc(C)cc3)cs2)cc1 ZINC000011693238 559187525 /nfs/dbraw/zinc/18/75/25/559187525.db2.gz KNYUTDAZIHJPPS-UHFFFAOYSA-N 0 2 417.512 3.191 50 0 HGAALN CCn1nccc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000028249317 559277973 /nfs/dbraw/zinc/27/79/73/559277973.db2.gz VRDQLGKSNZFHQU-UHFFFAOYSA-N 0 2 409.103 3.229 50 0 HGAALN O=C1[C@@H]2ON=C(c3ncc(C(F)(F)F)cc3Cl)[C@H]2C(=O)N1Cc1ccccc1 ZINC000100923343 560763206 /nfs/dbraw/zinc/76/32/06/560763206.db2.gz OXKUMHSBMLQAKC-IUODEOHRSA-N 0 2 409.751 3.042 50 0 HGAALN O=C1C2C(c3ncc(C(F)(F)F)cc3Cl)=NO[C@H]2C(=O)N1Cc1ccccc1 ZINC000100923343 560763208 /nfs/dbraw/zinc/76/32/08/560763208.db2.gz OXKUMHSBMLQAKC-IUODEOHRSA-N 0 2 409.751 3.042 50 0 HGAALN Cc1ccc(N2C(=O)[C@@H]3ON=C(c4ccc(F)cc4)C3=C2O)c(Br)c1 ZINC000101359126 560792557 /nfs/dbraw/zinc/79/25/57/560792557.db2.gz JFBRZAOPWSNAJU-GOEBONIOSA-N 0 2 403.207 3.189 50 0 HGAALN COc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000001000488 568426979 /nfs/dbraw/zinc/42/69/79/568426979.db2.gz GSFXSFLLWNKGBG-DVOMOZLQSA-N 0 2 416.446 3.026 50 0 HGAALN CC(C)c1ccc(OCc2n[nH]c(=S)n2NC(=O)c2ccc3[nH]nnc3c2)cc1 ZINC000008389554 568499952 /nfs/dbraw/zinc/49/99/52/568499952.db2.gz PTLMGTSYZWFONJ-UHFFFAOYSA-N 0 2 409.475 3.298 50 0 HGAALN CCn1nc(C)c(S(=O)(=O)Nc2ccccc2-c2cn3c(n2)SCC3)c1C ZINC000390826802 568591221 /nfs/dbraw/zinc/59/12/21/568591221.db2.gz BZGWXMDTNCUKRQ-UHFFFAOYSA-N 0 2 403.533 3.290 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)cc1C ZINC000095430563 568608874 /nfs/dbraw/zinc/60/88/74/568608874.db2.gz SUPWQKXAEZOERJ-UHFFFAOYSA-N 0 2 415.471 3.274 50 0 HGAALN COc1ccc(S(=O)(=O)Nc2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)cc1C ZINC000095430563 568608875 /nfs/dbraw/zinc/60/88/75/568608875.db2.gz SUPWQKXAEZOERJ-UHFFFAOYSA-N 0 2 415.471 3.274 50 0 HGAALN CNC(=O)c1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)c2C(F)(F)F)cc1 ZINC000095469147 568625513 /nfs/dbraw/zinc/62/55/13/568625513.db2.gz MDJRGQNJYANXJM-UHFFFAOYSA-N 0 2 424.404 3.052 50 0 HGAALN COCCn1ccc2c1cccc2NC(=O)CCNc1nc(Cl)nc2[nH]cnc21 ZINC000095477491 568631119 /nfs/dbraw/zinc/63/11/19/568631119.db2.gz BDWBCPYVJRLURV-UHFFFAOYSA-N 0 2 413.869 3.048 50 0 HGAALN O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000021133186 568670373 /nfs/dbraw/zinc/67/03/73/568670373.db2.gz KGIHXZQYNFNHMM-GFCCVEGCSA-N 0 2 422.721 3.306 50 0 HGAALN C[NH+]1CCN([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc(F)cc2)CC1 ZINC000022577380 568770199 /nfs/dbraw/zinc/77/01/99/568770199.db2.gz CAFJOBYJAIIIHT-MRXNPFEDSA-N 0 2 413.478 3.232 50 0 HGAALN O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1Cl ZINC000055632517 568781131 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Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(Cl)cc1 ZINC000027756638 569393168 /nfs/dbraw/zinc/39/31/68/569393168.db2.gz XUMIQIQGIGCDRF-UHFFFAOYSA-N 0 2 404.883 3.072 50 0 HGAALN CCOc1cccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1 ZINC000238900807 571046636 /nfs/dbraw/zinc/04/66/36/571046636.db2.gz KDDJLVLQCHVUNJ-JKIFEVAISA-N 0 2 414.405 3.251 50 0 HGAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)c1ccccc1 ZINC000009789007 571285509 /nfs/dbraw/zinc/28/55/09/571285509.db2.gz QPSWFZSWVHBBRK-UHFFFAOYSA-N 0 2 417.464 3.294 50 0 HGAALN C[C@H]1CCCN(C(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)C1 ZINC000009828491 571286826 /nfs/dbraw/zinc/28/68/26/571286826.db2.gz NPIJXOUTMKYKAO-LBPRGKRZSA-N 0 2 413.952 3.398 50 0 HGAALN C[C@H]1Cc2ccccc2N1C(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828700 571287060 /nfs/dbraw/zinc/28/70/60/571287060.db2.gz HBOYAKIPCCGJHH-AWEZNQCLSA-N 0 2 413.524 3.464 50 0 HGAALN COc1cc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000033908541 571316227 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