smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)s1 ZINC000032885523 525594551 /nfs/dbraw/zinc/59/45/51/525594551.db2.gz MNCLLZBEWQJZAW-UHFFFAOYSA-N 0 2 421.569 3.817 50 0 HHAALN O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccccc1S ZINC000002073928 557308032 /nfs/dbraw/zinc/30/80/32/557308032.db2.gz OYJXNPCXCBCMDD-UHFFFAOYSA-N 0 2 422.300 3.883 50 0 HHAALN CCCOc1cccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034765366 557461878 /nfs/dbraw/zinc/46/18/78/557461878.db2.gz XIFNLBFRRYRHEI-UHFFFAOYSA-N 0 2 420.513 3.715 50 0 HHAALN O=C1N[C@H](c2cccc(Cl)c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000002701389 557742545 /nfs/dbraw/zinc/74/25/45/557742545.db2.gz ZDOBPFPNNQUTKL-ZOWXZIJZSA-N 0 2 404.797 3.505 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(CC)cc2)cc1 ZINC000009238962 557832186 /nfs/dbraw/zinc/83/21/86/557832186.db2.gz BLVAQKBIFOYHNG-VQTJNVASSA-N 0 2 423.542 3.945 50 0 HHAALN CCC(NCCc1c[nH]c2ccccc12)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020289109 558353543 /nfs/dbraw/zinc/35/35/43/558353543.db2.gz VSVPDFKYNLYUFH-DYTRJAOYSA-N 0 2 416.481 3.556 50 0 HHAALN COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000013679954 558565960 /nfs/dbraw/zinc/56/59/60/558565960.db2.gz SQQFTRXULBXBQG-UHFFFAOYSA-N 0 2 416.524 3.830 50 0 HHAALN CCOc1ccc(COc2ccc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2)cc1OCC ZINC000013961497 558609152 /nfs/dbraw/zinc/60/91/52/558609152.db2.gz PROCNAZBPOOCPM-PXNSSMCTSA-N 0 2 403.500 3.851 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCC[C@@H]2C)ccc1F ZINC000015797329 558753731 /nfs/dbraw/zinc/75/37/31/558753731.db2.gz DJGKXTBGNPPUMA-WMLDXEAASA-N 0 2 420.506 3.944 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@@H]2CCCO2)c(C)c1 ZINC000016955918 558809993 /nfs/dbraw/zinc/80/99/93/558809993.db2.gz IWMBNOLOQBKALF-INIZCTEOSA-N 0 2 412.515 3.638 50 0 HHAALN CCOC(=O)C[C@H](c1cc2c(c(Cl)c1)OCO2)c1c(=O)[nH]c2ccccc2c1O ZINC000072325922 558862660 /nfs/dbraw/zinc/86/26/60/558862660.db2.gz HDFGZKULBIFXOH-CYBMUJFWSA-N 0 2 415.829 3.701 50 0 biogenic HHAALN O=C([O-])c1n[nH]cc1C[N@@H+]1CCc2n[nH]c(C(c3ccccc3)c3ccccc3)c2C1 ZINC000067741623 558992125 /nfs/dbraw/zinc/99/21/25/558992125.db2.gz SKKGLEUPBDGDCQ-UHFFFAOYSA-N 0 2 413.481 3.570 50 0 HHAALN O=C([O-])c1n[nH]cc1C[N@H+]1CCc2n[nH]c(C(c3ccccc3)c3ccccc3)c2C1 ZINC000067741623 558992128 /nfs/dbraw/zinc/99/21/28/558992128.db2.gz SKKGLEUPBDGDCQ-UHFFFAOYSA-N 0 2 413.481 3.570 50 0 HHAALN CCOc1ccc(-c2ccnc(NCc3cn4cc(C)ccc4[nH+]3)n2)cc1C(=O)[O-] ZINC000077288109 559000648 /nfs/dbraw/zinc/00/06/48/559000648.db2.gz WLULPWRXPKKYHN-UHFFFAOYSA-N 0 2 403.442 3.809 50 0 HHAALN Cc1ccc(-n2c(C)nc3ccc(NS(=O)(=O)c4ccccc4F)cc3c2=O)cc1 ZINC000023143951 559020980 /nfs/dbraw/zinc/02/09/80/559020980.db2.gz YLRCWJDRZOKIRL-UHFFFAOYSA-N 0 2 423.469 3.942 50 0 HHAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(=O)OCC)c1=O ZINC000100543170 559136252 /nfs/dbraw/zinc/13/62/52/559136252.db2.gz UUWWWQCCYUXVRW-UHFFFAOYSA-N 0 2 408.454 3.936 50 0 HHAALN C[C@H](NC(=O)c1cc(Br)cc(Br)c1O)c1ccncc1 ZINC000005226852 560546185 /nfs/dbraw/zinc/54/61/85/560546185.db2.gz HOCSGZICPRCWCC-QMMMGPOBSA-N 0 2 400.070 3.803 50 0 HHAALN COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1N1CCCCC1=O ZINC000005330210 560565712 /nfs/dbraw/zinc/56/57/12/560565712.db2.gz CGWDSUJOYGVASD-UHFFFAOYSA-N 0 2 400.909 3.728 50 0 HHAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2 ZINC000005136583 560624383 /nfs/dbraw/zinc/62/43/83/560624383.db2.gz IMPYHDYCQDALCQ-UHFFFAOYSA-N 0 2 406.479 3.570 50 0 HHAALN COc1ccc([C@H]2c3c(=O)nc4[nH]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102326322 560809857 /nfs/dbraw/zinc/80/98/57/560809857.db2.gz GEDGXFNMPOXPGG-MRXNPFEDSA-N 0 2 405.458 3.997 50 0 HHAALN CCOc1ccccc1NS(=O)(=O)c1c[nH]c(-c2nnc(-c3ccccc3)o2)c1 ZINC000046914325 560879152 /nfs/dbraw/zinc/87/91/52/560879152.db2.gz QYXRZSCSIYIESH-UHFFFAOYSA-N 0 2 410.455 3.931 50 0 HHAALN COc1cccc2c(C)cc(-n3nc(C)cc3NS(=O)(=O)c3ccccc3)nc12 ZINC000012251436 568456238 /nfs/dbraw/zinc/45/62/38/568456238.db2.gz LEBCTTPIOMMLER-UHFFFAOYSA-N 0 2 408.483 3.847 50 0 HHAALN CCc1nc(NS(=O)(=O)c2cc(Br)c(Cl)cc2Cl)no1 ZINC000225606727 568656414 /nfs/dbraw/zinc/65/64/14/568656414.db2.gz BJLMADNCWXVVNT-UHFFFAOYSA-N 0 2 401.069 3.502 50 0 HHAALN COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(Cl)c1N(C)C ZINC000058190389 568699241 /nfs/dbraw/zinc/69/92/41/568699241.db2.gz KJPVLUBDCDMGJH-UHFFFAOYSA-N 0 2 419.728 3.978 50 0 HHAALN CCc1nc(-c2csc(S(=O)(=O)Nc3cccc(Br)c3)c2)no1 ZINC000021702160 568741850 /nfs/dbraw/zinc/74/18/50/568741850.db2.gz LEEJXSSRVCPOPQ-UHFFFAOYSA-N 0 2 414.306 3.924 50 0 HHAALN COc1ccc(Cl)cc1NC(=O)Cc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O ZINC000021802341 568754220 /nfs/dbraw/zinc/75/42/20/568754220.db2.gz IQUCZOODWSPDAI-UHFFFAOYSA-N 0 2 406.895 3.803 50 0 HHAALN Cc1cc(C)n(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)c(=O)c1 ZINC000002790920 568809624 /nfs/dbraw/zinc/80/96/24/568809624.db2.gz KGEVBNJAFBFQQP-UHFFFAOYSA-N 0 2 417.259 3.784 50 0 HHAALN O=C(Nc1ccc(NS(=O)(=O)c2ccccc2F)c(C(F)(F)F)c1)C1CC1 ZINC000012583689 568865736 /nfs/dbraw/zinc/86/57/36/568865736.db2.gz JNDVEITYULFRHW-UHFFFAOYSA-N 0 2 402.369 3.994 50 0 HHAALN COc1ccc(Br)cc1S(=O)(=O)Nc1cnc(-c2ccccc2)nc1 ZINC000012604514 568870643 /nfs/dbraw/zinc/87/06/43/568870643.db2.gz VPHBGALYINDDLX-UHFFFAOYSA-N 0 2 420.288 3.716 50 0 HHAALN CCn1c(C)nc2cc(C(=O)n3cc(C(=O)c4cc(Cl)ccc4O)cn3)ccc21 ZINC000003316011 568879300 /nfs/dbraw/zinc/87/93/00/568879300.db2.gz YXLNUZMPVVHALX-UHFFFAOYSA-N 0 2 408.845 3.840 50 0 HHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)s1 ZINC000003991778 568931495 /nfs/dbraw/zinc/93/14/95/568931495.db2.gz SATXCTLNVLIYHO-UHFFFAOYSA-N 0 2 419.557 3.710 50 0 HHAALN O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1ccc(F)c(Cl)c1 ZINC000004317404 568962624 /nfs/dbraw/zinc/96/26/24/568962624.db2.gz GWWZHGPGBUFAOO-UHFFFAOYSA-N 0 2 404.854 3.691 50 0 HHAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccc(F)cc1F ZINC000015731513 568982061 /nfs/dbraw/zinc/98/20/61/568982061.db2.gz JWMFAPHMQFYICI-UHFFFAOYSA-N 0 2 418.421 3.632 50 0 HHAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000064774861 569093403 /nfs/dbraw/zinc/09/34/03/569093403.db2.gz TWOKTILEJUKJMU-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3onc(C)c3C)s2)c1 ZINC000065031237 569157380 /nfs/dbraw/zinc/15/73/80/569157380.db2.gz ZVYNZCJHPGXTRQ-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN Cc1cc(C)cc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)c1 ZINC000065196281 569194550 /nfs/dbraw/zinc/19/45/50/569194550.db2.gz QRABXONIOJORSO-UHFFFAOYSA-N 0 2 404.557 3.851 50 0 HHAALN COc1ccccc1NC(=O)CCc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000016848386 569265454 /nfs/dbraw/zinc/26/54/54/569265454.db2.gz VMIGAJUZNBDROD-UHFFFAOYSA-N 0 2 417.512 3.524 50 0 HHAALN CCOCCCn1c(=O)c2ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2[nH]c1=S ZINC000334158860 571050403 /nfs/dbraw/zinc/05/04/03/571050403.db2.gz VBVOZXRIKNTSEU-HDMKZQKVSA-N 0 2 417.575 3.666 50 0 HHAALN COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000009009291 571210053 /nfs/dbraw/zinc/21/00/53/571210053.db2.gz LGHMONXAAYXZFH-UHFFFAOYSA-N 0 2 406.895 3.532 50 0 HHAALN CCOc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828714 571286960 /nfs/dbraw/zinc/28/69/60/571286960.db2.gz SMIUELOZAOIOBC-UHFFFAOYSA-N 0 2 417.512 3.524 50 0 HHAALN COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010009692 571294087 /nfs/dbraw/zinc/29/40/87/571294087.db2.gz ZBZHLFKAWMNPCO-UHFFFAOYSA-N 0 2 416.480 3.588 50 0 HHAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1cccc2ncccc21 ZINC000013722426 571306599 /nfs/dbraw/zinc/30/65/99/571306599.db2.gz LJRAMOQSKIZRSK-UHFFFAOYSA-N 0 2 424.507 3.673 50 0 HHAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc4ccccc4s3)nn1C)C2 ZINC000031816341 571308740 /nfs/dbraw/zinc/30/87/40/571308740.db2.gz XRSSOMMSEUCCLD-UHFFFAOYSA-N 0 2 406.467 3.871 50 0 HHAALN O=C(NCc1ccccc1F)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1 ZINC000006657391 960940978 /nfs/dbraw/zinc/94/09/78/960940978.db2.gz NTUMUVDTLYLBTI-UHFFFAOYSA-N 0 2 409.442 3.769 50 0 HHAALN CC(C)(C)c1ccc(-c2nnc(SCc3nc(=O)c4sccc4[nH]3)n2N)cc1 ZINC000032666533 519010973 /nfs/dbraw/zinc/01/09/73/519010973.db2.gz RMWQWJZSCYHQHA-UHFFFAOYSA-N 0 2 412.544 3.547 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(F)cc1 ZINC000000657530 557041884 /nfs/dbraw/zinc/04/18/84/557041884.db2.gz BENNFCUCAJUHSD-UHFFFAOYSA-N 0 2 422.441 3.822 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)nc(C)n1 ZINC000000921141 557119269 /nfs/dbraw/zinc/11/92/69/557119269.db2.gz UXYZOIUVWARQHQ-UHFFFAOYSA-N 0 2 410.499 3.763 50 0 HHAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764962 557461623 /nfs/dbraw/zinc/46/16/23/557461623.db2.gz FTXZIBRBHJKLLK-MRXNPFEDSA-N 0 2 406.486 3.671 50 0 HHAALN CCCOc1cccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)c1 ZINC000034765244 557461894 /nfs/dbraw/zinc/46/18/94/557461894.db2.gz MNCKXPIUPTZXCK-MRXNPFEDSA-N 0 2 406.486 3.843 50 0 HHAALN Cc1cccc(CNC(=O)CCc2nnc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)c1 ZINC000034768157 557462979 /nfs/dbraw/zinc/46/29/79/557462979.db2.gz QZSOXUNTKSKKDA-UHFFFAOYSA-N 0 2 416.403 3.820 50 0 HHAALN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000004411729 557552753 /nfs/dbraw/zinc/55/27/53/557552753.db2.gz KQDZPCWIFLSWTB-GOSISDBHSA-N 0 2 415.471 3.580 50 0 HHAALN O=C1N[C@H](c2c(F)cccc2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915363 557814256 /nfs/dbraw/zinc/81/42/56/557814256.db2.gz BFDBJKZLOJVEMP-ZOWXZIJZSA-N 0 2 422.787 3.645 50 0 HHAALN O=C1C([C@H](c2ccc(Cl)cc2)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022851962 557839530 /nfs/dbraw/zinc/83/95/30/557839530.db2.gz OYAKVGXCTVVIBC-HNNXBMFYSA-N 0 2 416.890 3.831 50 0 HHAALN O=C1C([C@@H](c2ccc(Cl)cc2)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022851964 557839563 /nfs/dbraw/zinc/83/95/63/557839563.db2.gz OYAKVGXCTVVIBC-OAHLLOKOSA-N 0 2 416.890 3.831 50 0 HHAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(F)c1)c1ccc(F)cc1 ZINC000012813145 558475032 /nfs/dbraw/zinc/47/50/32/558475032.db2.gz ULNGBVAXZAGBSW-UHFFFAOYSA-N 0 2 424.450 3.566 50 0 HHAALN CC(C)c1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc1 ZINC000013574235 558543080 /nfs/dbraw/zinc/54/30/80/558543080.db2.gz XVGDAKOMSHARJJ-JLMFCZBYSA-N 0 2 424.888 3.540 50 0 HHAALN CCOc1ccc(COc2cccc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)c2)cc1OCC ZINC000013961501 558609261 /nfs/dbraw/zinc/60/92/61/558609261.db2.gz XRVAGDXCLQTBOR-PXNSSMCTSA-N 0 2 403.500 3.851 50 0 HHAALN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccc2ccccc21 ZINC000004556449 558726180 /nfs/dbraw/zinc/72/61/80/558726180.db2.gz BHKCSEDVWIUVCH-FXAWDEMLSA-N 0 2 409.463 3.856 50 0 HHAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1CSc1nc2ccccc2o1 ZINC000004577205 558752035 /nfs/dbraw/zinc/75/20/35/558752035.db2.gz HHJMIFAGHMJTAL-WMLDXEAASA-N 0 2 402.497 3.917 50 0 HHAALN C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000016122259 558772863 /nfs/dbraw/zinc/77/28/63/558772863.db2.gz QILGDVBYUVAHSX-ZIAGYGMSSA-N 0 2 414.574 3.501 50 0 HHAALN Cc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000032999875 558826426 /nfs/dbraw/zinc/82/64/26/558826426.db2.gz FAOHDQFUOOACNA-UHFFFAOYSA-N 0 2 417.512 3.660 50 0 HHAALN CCc1ccc(S(=O)(=O)Nc2ccc([N@@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007346 558828070 /nfs/dbraw/zinc/82/80/70/558828070.db2.gz AZSMGGBSAAQGLG-HNNXBMFYSA-N 0 2 402.516 3.984 50 0 HHAALN CCc1ccc(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007346 558828071 /nfs/dbraw/zinc/82/80/71/558828071.db2.gz AZSMGGBSAAQGLG-HNNXBMFYSA-N 0 2 402.516 3.984 50 0 HHAALN CCCCCNC(=O)CCCn1c(=O)c2cc(OCC)c(OCC)cc2[nH]c1=S ZINC000004657955 558872114 /nfs/dbraw/zinc/87/21/14/558872114.db2.gz BZMFNHZENWRTSO-UHFFFAOYSA-N 0 2 421.563 3.943 50 0 HHAALN CCOC(=O)c1sc2ncc(S(=O)(=O)Nc3ccccc3C(C)=O)cc2c1C ZINC000058245580 558914463 /nfs/dbraw/zinc/91/44/63/558914463.db2.gz FYCUCBJMDIUKDW-UHFFFAOYSA-N 0 2 418.496 3.785 50 0 HHAALN Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)Nc1cccc(F)c1 ZINC000033307971 559052223 /nfs/dbraw/zinc/05/22/23/559052223.db2.gz LYGJTABYJNKYSL-UHFFFAOYSA-N 0 2 423.473 3.886 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(C)n1 ZINC000005259464 559163535 /nfs/dbraw/zinc/16/35/35/559163535.db2.gz DMOHRMLGADHLJF-MDWZMJQESA-N 0 2 408.483 3.546 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3ccc(C)cc3)cs2)cc1 ZINC000011693244 559187507 /nfs/dbraw/zinc/18/75/07/559187507.db2.gz ZXIMOFLWEXWNMX-UHFFFAOYSA-N 0 2 403.485 3.513 50 0 HHAALN Cc1cc(Oc2ccc(NS(=O)(=O)c3cnn(Cc4ccccc4)c3)cc2)n[nH]1 ZINC000079103093 560541231 /nfs/dbraw/zinc/54/12/31/560541231.db2.gz ZYMGSZJWMWZHFN-UHFFFAOYSA-N 0 2 409.471 3.556 50 0 HHAALN CCCOc1ccc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3OC)c2)nn1 ZINC000017286377 560705670 /nfs/dbraw/zinc/70/56/70/560705670.db2.gz SDOYFELVBSTWDF-UHFFFAOYSA-N 0 2 417.462 3.881 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2C)C1=O ZINC000101983647 560806243 /nfs/dbraw/zinc/80/62/43/560806243.db2.gz DQNDHWLAGUMRRD-CQSZACIVSA-N 0 2 418.478 3.852 50 0 HHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)s1 ZINC000000944842 568754379 /nfs/dbraw/zinc/75/43/79/568754379.db2.gz QFXPTYLQQOGKNS-UHFFFAOYSA-N 0 2 416.528 3.770 50 0 HHAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000021882676 568757849 /nfs/dbraw/zinc/75/78/49/568757849.db2.gz OEXAULPLVWFRSK-CYBMUJFWSA-N 0 2 423.498 3.630 50 0 HHAALN COC(=O)c1ccc(CSc2nnc(-c3cc(C)ccc3NC(C)=O)c(=O)[nH]2)cc1 ZINC000021882645 568757863 /nfs/dbraw/zinc/75/78/63/568757863.db2.gz UPJRECNEGSZQGK-UHFFFAOYSA-N 0 2 424.482 3.590 50 0 HHAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 ZINC000006116489 569005022 /nfs/dbraw/zinc/00/50/22/569005022.db2.gz PTAIOKLOMSETNJ-HZPDHXFCSA-N 0 2 421.885 3.588 50 0 HHAALN CCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c2=O)[nH]1 ZINC000015942103 569024212 /nfs/dbraw/zinc/02/42/12/569024212.db2.gz LOATZOJWSNRBQN-UHFFFAOYSA-N 0 2 415.519 3.549 50 0 HHAALN O=C(c1csc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1)N1CCCC1 ZINC000035405107 569035788 /nfs/dbraw/zinc/03/57/88/569035788.db2.gz JLUKOAFDVPAQFE-UHFFFAOYSA-N 0 2 404.435 3.804 50 0 HHAALN COc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1ccccc1O ZINC000035511719 569043121 /nfs/dbraw/zinc/04/31/21/569043121.db2.gz CNCOYWNYXMXLTC-UHFFFAOYSA-N 0 2 423.450 3.919 50 0 HHAALN O=S(=O)(Nc1nnc(-c2ccc3c(c2)OCO3)o1)c1c(Cl)cccc1Cl ZINC000170609128 569244897 /nfs/dbraw/zinc/24/48/97/569244897.db2.gz GEXVDDZDEGWLJJ-UHFFFAOYSA-N 0 2 414.226 3.573 50 0 HHAALN CCn1nc(NS(=O)(=O)c2ccc(C(C)=O)cc2)c2cc3ccc(C)cc3nc21 ZINC000017015706 569271740 /nfs/dbraw/zinc/27/17/40/569271740.db2.gz RUQWUWOGVFFKNG-UHFFFAOYSA-N 0 2 408.483 3.916 50 0 HHAALN COc1cccc(OC)c1C(=O)Nn1c(=O)c2ccccc2nc1-c1ccc(F)cc1 ZINC000027528051 569364131 /nfs/dbraw/zinc/36/41/31/569364131.db2.gz UEJSEOUNGLSOKD-UHFFFAOYSA-N 0 2 419.412 3.604 50 0 HHAALN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(F)cc1F)C(F)(F)F ZINC000002306315 569372519 /nfs/dbraw/zinc/37/25/19/569372519.db2.gz YDARRRHOODDGAW-KRWDZBQOSA-N 0 2 420.309 3.768 50 0 HHAALN CCOc1ccccc1NC(=O)Nc1ccc2nc(NS(C)(=O)=O)sc2c1 ZINC000013348716 569411030 /nfs/dbraw/zinc/41/10/30/569411030.db2.gz VCSBDIFDEZNPCP-UHFFFAOYSA-N 0 2 406.489 3.711 50 0 HHAALN CCCCc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)s1 ZINC000040145336 571195490 /nfs/dbraw/zinc/19/54/90/571195490.db2.gz UFYAYRZSDVSYDO-UHFFFAOYSA-N 0 2 422.557 3.995 50 0 HHAALN COc1cc(F)c(S(=O)(=O)Nc2ccc(-c3nc(C)c(C)o3)cc2)cc1OC ZINC000040158013 571204635 /nfs/dbraw/zinc/20/46/35/571204635.db2.gz XMXREPHIBOHXIS-UHFFFAOYSA-N 0 2 406.435 3.916 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)s2)on1 ZINC000009688874 571280137 /nfs/dbraw/zinc/28/01/37/571280137.db2.gz FKFCGCMTOQPACZ-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)s2)on1 ZINC000009688851 571280238 /nfs/dbraw/zinc/28/02/38/571280238.db2.gz YGECVILLKXOXAI-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)s2)on1 ZINC000009688859 571280251 /nfs/dbraw/zinc/28/02/51/571280251.db2.gz YTWVLNSYGLHIQZ-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN Cc1cccc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)c1C ZINC000009761960 571284532 /nfs/dbraw/zinc/28/45/32/571284532.db2.gz AWBXRGHATISCEG-UHFFFAOYSA-N 0 2 409.920 3.799 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)NC3CCCCCC3)cs2)cc1 ZINC000009828565 571286860 /nfs/dbraw/zinc/28/68/60/571286860.db2.gz GDLMWAIERARQPJ-UHFFFAOYSA-N 0 2 407.561 3.634 50 0 HHAALN O=S(=O)(Nc1ccccn1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 ZINC000064473369 571308160 /nfs/dbraw/zinc/30/81/60/571308160.db2.gz NWJLIOFIWAMCAL-UHFFFAOYSA-N 0 2 412.858 4.253 50 0 HHAALN CCc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(C)cc2)n1 ZINC000022735379 571309928 /nfs/dbraw/zinc/30/99/28/571309928.db2.gz IMZULQPLHPTGGT-UHFFFAOYSA-N 0 2 415.540 3.996 50 0 HHAALN O=C([O-])[C@H](c1c[nH]c2cc(F)ccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032088169 526315357 /nfs/dbraw/zinc/31/53/57/526315357.db2.gz QKXOANAQAZFPKJ-IBGZPJMESA-N 0 2 410.474 3.865 50 0 HHAALN O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O)NCc1cccc(F)c1 ZINC000040426176 526661534 /nfs/dbraw/zinc/66/15/34/526661534.db2.gz OGGXTXFOAQKIAJ-UHFFFAOYSA-N 0 2 420.366 3.651 50 0 HHAALN Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000000676672 557052940 /nfs/dbraw/zinc/05/29/40/557052940.db2.gz JFXPSRDFOJRTTC-UHFFFAOYSA-N 0 2 417.512 3.578 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1 ZINC000001043447 557154555 /nfs/dbraw/zinc/15/45/55/557154555.db2.gz DMOJWHINOJKAMU-UHFFFAOYSA-N 0 2 406.410 3.748 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)no1 ZINC000001112112 557184269 /nfs/dbraw/zinc/18/42/69/557184269.db2.gz HMDNFPXVKUMLSW-UHFFFAOYSA-N 0 2 405.863 3.618 50 0 HHAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccccc1 ZINC000002272656 557333291 /nfs/dbraw/zinc/33/32/91/557333291.db2.gz WQRNWHAQOXBYKH-UHFFFAOYSA-N 0 2 420.450 3.903 50 0 aggregator HHAALN O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002828759 557397373 /nfs/dbraw/zinc/39/73/73/557397373.db2.gz AAJATLNKJWMJHN-UHFFFAOYSA-N 0 2 419.553 3.816 50 0 HHAALN CCCCOc1cccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)c1 ZINC000034764884 557461664 /nfs/dbraw/zinc/46/16/64/557461664.db2.gz WQWZRPXYSHYQSI-UHFFFAOYSA-N 0 2 424.476 3.811 50 0 HHAALN COCCCNC(=O)CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000002686841 557740369 /nfs/dbraw/zinc/74/03/69/557740369.db2.gz YVNAWRWKZSFKRC-UHFFFAOYSA-N 0 2 405.545 3.597 50 0 HHAALN O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCC1=CCCCC1 ZINC000002975244 557776748 /nfs/dbraw/zinc/77/67/48/557776748.db2.gz OVIMMXGLZUCBAQ-UHFFFAOYSA-N 0 2 415.515 3.575 50 0 HHAALN CCOc1ccc(COc2cccc([C@@H]3[NH2+][C@@H](C(=O)[O-])CS3)c2)cc1OCC ZINC000013961498 558609287 /nfs/dbraw/zinc/60/92/87/558609287.db2.gz XRVAGDXCLQTBOR-YLJYHZDGSA-N 0 2 403.500 3.851 50 0 HHAALN Cc1cccc2sc(C(=O)NN3C(=O)N[C@](C)(c4ccco4)C3=O)c(Cl)c21 ZINC000024834138 558615734 /nfs/dbraw/zinc/61/57/34/558615734.db2.gz XRDOGSBYAMWOPT-GOSISDBHSA-N 0 2 403.847 3.568 50 0 HHAALN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1 ZINC000004524015 558652533 /nfs/dbraw/zinc/65/25/33/558652533.db2.gz YTGBKFXXDWLPFE-DJIMGWMZSA-N 0 2 416.543 3.520 50 0 biogenic HHAALN COc1ccccc1NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030604549 558733920 /nfs/dbraw/zinc/73/39/20/558733920.db2.gz HFDLYQNBDCYFGN-UHFFFAOYSA-N 0 2 402.497 3.739 50 0 HHAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1CSc1nc2ccccc2o1 ZINC000004577213 558752109 /nfs/dbraw/zinc/75/21/09/558752109.db2.gz HHJMIFAGHMJTAL-PBHICJAKSA-N 0 2 402.497 3.917 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@H]2CCCO2)c(C)c1 ZINC000016955920 558810168 /nfs/dbraw/zinc/81/01/68/558810168.db2.gz IWMBNOLOQBKALF-MRXNPFEDSA-N 0 2 412.515 3.638 50 0 HHAALN CCOc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000017090582 558819120 /nfs/dbraw/zinc/81/91/20/558819120.db2.gz BAAWZPRIILUOCG-UHFFFAOYSA-N 0 2 416.459 3.827 50 0 HHAALN COc1cc(S(=O)(=O)Nc2cnc3ccccc3c2)c(OC)cc1Br ZINC000072414245 558977985 /nfs/dbraw/zinc/97/79/85/558977985.db2.gz HOZMSPPSSIOMKH-UHFFFAOYSA-N 0 2 423.288 3.815 50 0 HHAALN O=C(Nc1ccccc1F)c1nnc(C2CCN(C(=O)C3CCCC3)CC2)s1 ZINC000033272965 559034458 /nfs/dbraw/zinc/03/44/58/559034458.db2.gz XDVLGLXCFHQJFD-UHFFFAOYSA-N 0 2 402.495 3.826 50 0 HHAALN O=c1occ(C[NH+]2CCc3ccccc3C2)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373437 560792862 /nfs/dbraw/zinc/79/28/62/560792862.db2.gz SLAJUOZUPUEYNH-QFIPXVFZSA-N 0 2 416.521 3.893 50 0 HHAALN O=c1occ(C[NH+]2CCc3ccccc3C2)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373437 560792864 /nfs/dbraw/zinc/79/28/64/560792864.db2.gz SLAJUOZUPUEYNH-QFIPXVFZSA-N 0 2 416.521 3.893 50 0 HHAALN O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CC[C@H](c2ccccc2)C1 ZINC000101373437 560792866 /nfs/dbraw/zinc/79/28/66/560792866.db2.gz SLAJUOZUPUEYNH-QFIPXVFZSA-N 0 2 416.521 3.893 50 0 HHAALN COc1ccccc1NCc1nn2c(nc(C)c(Cc3ccc(Cl)cc3)c2=O)[nH]1 ZINC000101803081 560802274 /nfs/dbraw/zinc/80/22/74/560802274.db2.gz IGLKANLOWMVIJT-UHFFFAOYSA-N 0 2 409.877 3.591 50 0 HHAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000102562746 560816415 /nfs/dbraw/zinc/81/64/15/560816415.db2.gz VVIUAAGTRIKSQP-DOTOQJQBSA-N 0 2 405.237 3.603 50 0 HHAALN Cc1ccc(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H]3C2=O)c(Br)c1 ZINC000102935736 560835751 /nfs/dbraw/zinc/83/57/51/560835751.db2.gz BRNQLZKRFOUKMS-HOCLYGCPSA-N 0 2 419.662 3.703 50 0 HHAALN COC(=O)C[C@@H](c1cccnc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116013 568695514 /nfs/dbraw/zinc/69/55/14/568695514.db2.gz GMVRIJJLAPPBCU-INIZCTEOSA-N 0 2 417.417 3.961 50 0 biogenic HHAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C2CC2)o1 ZINC000096379659 568741117 /nfs/dbraw/zinc/74/11/17/568741117.db2.gz ZJMIWGPINXLKLK-UHFFFAOYSA-N 0 2 402.476 3.677 50 0 HHAALN O=S(=O)(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1ccc(Cl)cc1 ZINC000002803832 568811402 /nfs/dbraw/zinc/81/14/02/568811402.db2.gz AVMOQEZIOSTDHY-UHFFFAOYSA-N 0 2 401.250 3.573 50 0 HHAALN CC(NCc1ccccc1C(F)(F)F)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005884681 568828061 /nfs/dbraw/zinc/82/80/61/568828061.db2.gz RVOKODATJFWVHC-GHRIWEEISA-N 0 2 417.387 3.660 50 0 HHAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NCc4ccco4)cc3[nH]c2=S)cc1 ZINC000003632259 568921289 /nfs/dbraw/zinc/92/12/89/568921289.db2.gz UVPPATYMRBNKJN-UHFFFAOYSA-N 0 2 421.478 3.639 50 0 HHAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 ZINC000006116488 569005066 /nfs/dbraw/zinc/00/50/66/569005066.db2.gz PTAIOKLOMSETNJ-CVEARBPZSA-N 0 2 421.885 3.588 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C)[nH]c1=O ZINC000035377903 569034433 /nfs/dbraw/zinc/03/44/33/569034433.db2.gz SCNHPQQAELWMLT-ZDUSSCGKSA-N 0 2 423.498 3.630 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)nc(C)n1 ZINC000006623344 569075037 /nfs/dbraw/zinc/07/50/37/569075037.db2.gz KFIGQZAHEGMBDU-UHFFFAOYSA-N 0 2 415.450 3.677 50 0 HHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2OC)cc1 ZINC000064979451 569140458 /nfs/dbraw/zinc/14/04/58/569140458.db2.gz LBKJLXZLSIHKEC-UHFFFAOYSA-N 0 2 416.455 3.636 50 0 HHAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1cccc(Cl)c1 ZINC000006974083 569193014 /nfs/dbraw/zinc/19/30/14/569193014.db2.gz IJZDQVHYCKYRDH-UHFFFAOYSA-N 0 2 402.859 3.699 50 0 HHAALN O=S(=O)(Nc1cccn2nc(C3CCC3)nc12)c1ccc(Br)cc1 ZINC000065284034 569216488 /nfs/dbraw/zinc/21/64/88/569216488.db2.gz GQGKQHDBGUTVJO-UHFFFAOYSA-N 0 2 407.293 3.560 50 0 HHAALN OC(c1cccs1)=C1[C@H](c2ccc(Cl)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170623512 569249807 /nfs/dbraw/zinc/24/98/07/569249807.db2.gz AKEUCVWDCLRVMV-HUBLWGQQSA-N 0 2 420.865 3.670 50 0 HHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000009002293 571209755 /nfs/dbraw/zinc/20/97/55/571209755.db2.gz LYXAVWIVALGOSF-UHFFFAOYSA-N 0 2 421.496 3.896 50 0 HHAALN O=S(=O)(Nc1nc2ccccc2s1)c1cnc(Cl)c(Br)c1 ZINC000009111271 571223225 /nfs/dbraw/zinc/22/32/25/571223225.db2.gz RPOLIZIKQSGSOZ-UHFFFAOYSA-N 0 2 404.698 3.908 50 0 HHAALN CCN1c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2OCC(C)(C)C1=O ZINC000009166119 571232765 /nfs/dbraw/zinc/23/27/65/571232765.db2.gz NGKUDEJAKQEUNU-UHFFFAOYSA-N 0 2 410.442 3.537 50 0 HHAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC)C(=O)C(C)(C)CO3)s1 ZINC000009170646 571233602 /nfs/dbraw/zinc/23/36/02/571233602.db2.gz KTCUCZITIGZQLU-UHFFFAOYSA-N 0 2 408.545 3.883 50 0 HHAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(OC)ccc1OC ZINC000009646357 571276469 /nfs/dbraw/zinc/27/64/69/571276469.db2.gz UNQJSHJIWQAKRS-UHFFFAOYSA-N 0 2 407.469 3.506 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3c(C)cccc3C)s2)on1 ZINC000009688790 571280242 /nfs/dbraw/zinc/28/02/42/571280242.db2.gz VEQUQAGLBHSRSR-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)cc1 ZINC000009828571 571286781 /nfs/dbraw/zinc/28/67/81/571286781.db2.gz TYVOOPFRJQHNJU-OAHLLOKOSA-N 0 2 415.540 3.672 50 0 HHAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@H](C(F)(F)F)C1 ZINC000010055172 571294576 /nfs/dbraw/zinc/29/45/76/571294576.db2.gz VCJLYDUTZQWMNZ-ZDUSSCGKSA-N 0 2 418.462 3.963 50 0 HHAALN CCCC[C@@H](CC)COCCCNC(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000006778640 535349504 /nfs/dbraw/zinc/34/95/04/535349504.db2.gz WSRPGHIURGDXKD-FBKQIBBUSA-N 0 2 415.534 3.756 50 0 HHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)cc1 ZINC000000996324 557137923 /nfs/dbraw/zinc/13/79/23/557137923.db2.gz SYXVGJYWZUZKCD-UHFFFAOYSA-N 0 2 410.517 3.689 50 0 HHAALN CS[C@]1(c2ccccc2)C(N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccccc1 ZINC000001000267 557139563 /nfs/dbraw/zinc/13/95/63/557139563.db2.gz SURNWCGVAUALRH-HYBUGGRVSA-N 0 2 414.486 3.914 50 0 HHAALN CC1(C)Cc2c(sc3nc(=O)n4nc(COc5ccccc5Cl)[nH]c4c23)CO1 ZINC000013550719 558538965 /nfs/dbraw/zinc/53/89/65/558538965.db2.gz ROXOYINZIZVKAX-UHFFFAOYSA-N 0 2 416.890 3.716 50 0 HHAALN Cc1nc2ccccc2n1Cc1cc(NS(=O)(=O)c2cnn(C)c2)ccc1Cl ZINC000072275418 558701810 /nfs/dbraw/zinc/70/18/10/558701810.db2.gz ZQQXBXCMOYTGOV-UHFFFAOYSA-N 0 2 415.906 3.581 50 0 HHAALN CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015383523 558736510 /nfs/dbraw/zinc/73/65/10/558736510.db2.gz ZXGGEZXGEFRUOC-UHFFFAOYSA-N 0 2 404.488 3.960 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2C)ccc1F ZINC000015797330 558753805 /nfs/dbraw/zinc/75/38/05/558753805.db2.gz DJGKXTBGNPPUMA-YOEHRIQHSA-N 0 2 420.506 3.944 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1 ZINC000017082842 558815073 /nfs/dbraw/zinc/81/50/73/558815073.db2.gz KOIKYZDLGHOXRA-UHFFFAOYSA-N 0 2 404.451 3.683 50 0 HHAALN CCc1cc2c([nH]c(=S)n(NC(=O)c3cc(Br)cs3)c2=O)s1 ZINC000017090517 558819143 /nfs/dbraw/zinc/81/91/43/558819143.db2.gz PABCUORBNYGLDG-UHFFFAOYSA-N 0 2 416.347 3.891 50 0 HHAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 ZINC000057706888 558890006 /nfs/dbraw/zinc/89/00/06/558890006.db2.gz RJLDQUHDNUJFMX-UHFFFAOYSA-N 0 2 424.569 3.798 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1NC(C)=O ZINC000011615678 559114777 /nfs/dbraw/zinc/11/47/77/559114777.db2.gz TZJWJOJOOKNOBW-UHFFFAOYSA-N 0 2 411.892 3.718 50 0 HHAALN CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(N)=O)c1=O ZINC000100534675 559136273 /nfs/dbraw/zinc/13/62/73/559136273.db2.gz JZJBIZSHQLBVLM-UHFFFAOYSA-N 0 2 407.470 3.639 50 0 HHAALN CCOc1cc2c(cc1NS(=O)(=O)c1ccccc1Br)O[C@@H](C)C2 ZINC000017520624 560717687 /nfs/dbraw/zinc/71/76/87/560717687.db2.gz AMGFQKNFLAYLHP-NSHDSACASA-N 0 2 412.305 3.972 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3cccc(Cl)c3)cs2)cc1 ZINC000011693248 560773588 /nfs/dbraw/zinc/77/35/88/560773588.db2.gz ATHVGDUIERLHGW-UHFFFAOYSA-N 0 2 423.903 3.858 50 0 HHAALN CCOc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(C)c2=O)=Nc2ccccc2S1 ZINC000101495235 560796228 /nfs/dbraw/zinc/79/62/28/560796228.db2.gz JDYZJWBGYJVPPW-SFHVURJKSA-N 0 2 423.494 3.536 50 0 HHAALN CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(C)c2O)=Nc2ccccc2S1 ZINC000101495235 560796230 /nfs/dbraw/zinc/79/62/30/560796230.db2.gz JDYZJWBGYJVPPW-SFHVURJKSA-N 0 2 423.494 3.536 50 0 HHAALN CCOc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1 ZINC000101833311 560803149 /nfs/dbraw/zinc/80/31/49/560803149.db2.gz PGMZHIZCZXRJPF-UHFFFAOYSA-N 0 2 400.504 3.930 50 0 HHAALN O=C1N[C@H](c2cccc(Cl)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000106213456 560886448 /nfs/dbraw/zinc/88/64/48/560886448.db2.gz ZDOBPFPNNQUTKL-YWPYICTPSA-N 0 2 404.797 3.505 50 0 HHAALN Cc1cc2c(nc(C)n(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c2=O)s1 ZINC000000651340 568458275 /nfs/dbraw/zinc/45/82/75/568458275.db2.gz RGAPGZBCDBIWCA-UHFFFAOYSA-N 0 2 413.430 3.770 50 0 HHAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCC3)cc2C(=O)[O-])cc1 ZINC000033007322 568510183 /nfs/dbraw/zinc/51/01/83/568510183.db2.gz HQXREWQKCQULGX-UHFFFAOYSA-N 0 2 402.516 3.984 50 0 HHAALN O=C(COc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000032999874 568510640 /nfs/dbraw/zinc/51/06/40/568510640.db2.gz SBLUWRAWZZOWAM-UHFFFAOYSA-N 0 2 423.903 3.615 50 0 HHAALN COC(=O)C[C@@H](c1ccncc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115289 568694956 /nfs/dbraw/zinc/69/49/56/568694956.db2.gz BNDAHCHWXBLUNI-INIZCTEOSA-N 0 2 417.417 3.961 50 0 biogenic HHAALN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1 ZINC000005790720 568733570 /nfs/dbraw/zinc/73/35/70/568733570.db2.gz YEPCTOWQIFOACV-UHFFFAOYSA-N 0 2 406.435 3.602 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C2CCC2)o1 ZINC000096379735 568741466 /nfs/dbraw/zinc/74/14/66/568741466.db2.gz YOADQXCMODEZOB-UHFFFAOYSA-N 0 2 402.476 3.758 50 0 HHAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]c1=O ZINC000021882747 568757810 /nfs/dbraw/zinc/75/78/10/568757810.db2.gz DJZPAELEXFTUOY-UHFFFAOYSA-N 0 2 423.498 3.632 50 0 HHAALN CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000647431 568761099 /nfs/dbraw/zinc/76/10/99/568761099.db2.gz GEMCHDVGKFFCJL-UHFFFAOYSA-N 0 2 403.485 3.595 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cc2)nc(C)n1 ZINC000001088118 568768877 /nfs/dbraw/zinc/76/88/77/568768877.db2.gz FNVFSMBZIPQTMP-WOJBJXKFSA-N 0 2 422.510 3.636 50 0 HHAALN O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1 ZINC000003630436 568921270 /nfs/dbraw/zinc/92/12/70/568921270.db2.gz JWWAFLDQGLYDOD-UHFFFAOYSA-N 0 2 419.481 3.803 50 0 HHAALN O=C(NCc1ccco1)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000003631189 568921459 /nfs/dbraw/zinc/92/14/59/568921459.db2.gz XLYKYCYWLNJITQ-UHFFFAOYSA-N 0 2 405.479 3.825 50 0 HHAALN CC(NCc1ccccc1)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407362 568928358 /nfs/dbraw/zinc/92/83/58/568928358.db2.gz QXPSBVGHYAXEAR-LFIBNONCSA-N 0 2 404.253 3.640 50 0 HHAALN COc1cccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1 ZINC000085664603 569006477 /nfs/dbraw/zinc/00/64/77/569006477.db2.gz ROGMJMIMTXAZPY-UHFFFAOYSA-N 0 2 403.407 3.966 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)nc(C)n1 ZINC000006213887 569033226 /nfs/dbraw/zinc/03/32/26/569033226.db2.gz RBKFLJFDTAOFGO-UHFFFAOYSA-N 0 2 419.576 3.513 50 0 HHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000035378026 569034493 /nfs/dbraw/zinc/03/44/93/569034493.db2.gz AMSOCJWIMVXDSC-ZDUSSCGKSA-N 0 2 423.498 3.712 50 0 HHAALN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccccc1F ZINC000006581126 569067570 /nfs/dbraw/zinc/06/75/70/569067570.db2.gz PQLZERSOYKTJNY-UHFFFAOYSA-N 0 2 414.414 3.608 50 0 HHAALN COC(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2n(CCC(C)C)c1=O ZINC000100701476 569069827 /nfs/dbraw/zinc/06/98/27/569069827.db2.gz YXEIGYSPKLZFIZ-UHFFFAOYSA-N 0 2 408.454 3.792 50 0 biogenic HHAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]c1=O ZINC000064774563 569093305 /nfs/dbraw/zinc/09/33/05/569093305.db2.gz YLNUXXQFCRYVNF-UHFFFAOYSA-N 0 2 423.498 3.570 50 0 HHAALN CCOc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 ZINC000065196272 569194638 /nfs/dbraw/zinc/19/46/38/569194638.db2.gz FZGDKNOVZQAORI-UHFFFAOYSA-N 0 2 420.556 3.632 50 0 HHAALN Cc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000017042245 569272387 /nfs/dbraw/zinc/27/23/87/569272387.db2.gz HDIRKBJHBOETFQ-UHFFFAOYSA-N 0 2 401.513 3.742 50 0 HHAALN Cc1nn(-c2ccccc2)c2c1cc1c(=O)[nH]c(=O)nc-1n2-c1ccc2ccccc2c1 ZINC000002240570 569323646 /nfs/dbraw/zinc/32/36/46/569323646.db2.gz QSOBJWRDYRXQKH-UHFFFAOYSA-N 0 2 419.444 3.826 50 0 HHAALN CCOC(=O)[C@](NC(=O)OCc1ccccc1)(Nc1ccccc1F)C(F)(F)F ZINC000002322935 569375245 /nfs/dbraw/zinc/37/52/45/569375245.db2.gz UYNCYADEHUHSIK-GOSISDBHSA-N 0 2 414.355 3.986 50 0 HHAALN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)=N1 ZINC000079045928 569425211 /nfs/dbraw/zinc/42/52/11/569425211.db2.gz KHYDEYBQEAEKFK-CQSZACIVSA-N 0 2 422.460 3.865 50 0 HHAALN O=C(Cc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1)NCc1cccs1 ZINC000038678506 571060961 /nfs/dbraw/zinc/06/09/61/571060961.db2.gz HMVOPJPOFVHJAL-UHFFFAOYSA-N 0 2 422.478 3.686 50 0 HHAALN Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2n1 ZINC000008798016 571120471 /nfs/dbraw/zinc/12/04/71/571120471.db2.gz HHLGBCLNATYGHR-UHFFFAOYSA-N 0 2 414.468 3.646 50 0 HHAALN Cc1cccc(OCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000009315024 571247456 /nfs/dbraw/zinc/24/74/56/571247456.db2.gz LBBFXFBIUQABFY-UHFFFAOYSA-N 0 2 417.512 3.660 50 0 HHAALN COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000009349119 571250487 /nfs/dbraw/zinc/25/04/87/571250487.db2.gz BDBFINZEZJPFLW-UHFFFAOYSA-N 0 2 421.478 3.639 50 0 HHAALN N=c1occ(C(=O)c2cc(Br)ccc2O)cc1C(=O)NC1CCCCC1 ZINC000009440762 571259129 /nfs/dbraw/zinc/25/91/29/571259129.db2.gz BQFVNSDQIJRBJQ-UHFFFAOYSA-N 0 2 419.275 3.521 50 0 HHAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000009646361 571276482 /nfs/dbraw/zinc/27/64/82/571276482.db2.gz YUTXVWIIYIVCGJ-UHFFFAOYSA-N 0 2 407.469 3.506 50 0 HHAALN Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](CC(=O)[O-])C(=O)c2ccc(F)cc2)CC1 ZINC000003324917 132264593 /nfs/dbraw/zinc/26/45/93/132264593.db2.gz ZLJOCBUAPFWSHJ-IBGZPJMESA-N 0 2 404.869 3.636 50 0 HHAALN CCOc1ccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1OCC ZINC000004385751 132276264 /nfs/dbraw/zinc/27/62/64/132276264.db2.gz KOQOLCZRLBVGIS-UHFFFAOYSA-N 0 2 400.475 3.631 50 0 HHAALN O=C(c1ccco1)N1CCCc2ccc(NS(=O)(=O)c3ccccc3F)cc21 ZINC000005136517 132302578 /nfs/dbraw/zinc/30/25/78/132302578.db2.gz PBUMSEQCJADALK-UHFFFAOYSA-N 0 2 400.431 3.813 50 0 HHAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccc(F)cc1)C2 ZINC000032072962 523019386 /nfs/dbraw/zinc/01/93/86/523019386.db2.gz QNCHABPAPBCJMF-UHFFFAOYSA-N 0 2 420.400 3.840 50 0 HHAALN CCCC[C@H](CC)COCCCNC(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000006620826 535011838 /nfs/dbraw/zinc/01/18/38/535011838.db2.gz WSRPGHIURGDXKD-CIJMEZBMSA-N 0 2 415.534 3.756 50 0 HHAALN O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000682388 557056553 /nfs/dbraw/zinc/05/65/53/557056553.db2.gz RCPMEXXSCKURJV-UHFFFAOYSA-N 0 2 401.513 3.905 50 0 HHAALN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000000784276 557079805 /nfs/dbraw/zinc/07/98/05/557079805.db2.gz FXLQVBPHQPIBOV-UHFFFAOYSA-N 0 2 408.526 3.658 50 0 HHAALN CSc1nnc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3)c2)n1C ZINC000001038333 557151714 /nfs/dbraw/zinc/15/17/14/557151714.db2.gz 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CC(=O)c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000032448986 518364216 /nfs/dbraw/zinc/36/42/16/518364216.db2.gz MRCKADJHICHNHS-UHFFFAOYSA-N 0 2 414.508 3.933 50 0 HHAALN CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000888838 557111733 /nfs/dbraw/zinc/11/17/33/557111733.db2.gz WBIJONNKUYWERW-UHFFFAOYSA-N 0 2 417.512 3.983 50 0 HHAALN CCCCc1c(O)nc(SCC(=O)N2CCCCC2)n(-c2ccccc2C)c1=O ZINC000013775064 558592261 /nfs/dbraw/zinc/59/22/61/558592261.db2.gz DLZRHCAFXKOMMT-UHFFFAOYSA-N 0 2 415.559 3.694 50 0 HHAALN Cc1cnc2c(cccc2S(=O)(=O)Nc2ccccc2Sc2nncn2C)c1 ZINC000024375517 558596429 /nfs/dbraw/zinc/59/64/29/558596429.db2.gz OAILHSGPERIANO-UHFFFAOYSA-N 0 2 411.512 3.624 50 0 HHAALN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1 ZINC000002501110 558776520 /nfs/dbraw/zinc/77/65/20/558776520.db2.gz YTLSLXBJQVQBSF-WMLDXEAASA-N 0 2 424.316 3.825 50 0 HHAALN CCCOc1cccc(-c2nnc(CCC(=O)N(C)Cc3ccccc3)c(=O)[nH]2)c1 ZINC000034765309 558783826 /nfs/dbraw/zinc/78/38/26/558783826.db2.gz MGJSSWBTKCBBQC-UHFFFAOYSA-N 0 2 406.486 3.624 50 0 HHAALN COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)cc1 ZINC000016777165 558806386 /nfs/dbraw/zinc/80/63/86/558806386.db2.gz LCEGJGXUDLAFCT-UHFFFAOYSA-N 0 2 416.890 3.561 50 0 HHAALN CC(C)(C)c1ccc(C(=O)Nc2cc(=O)nc3[nH]c(Cc4ccccc4)nn32)cc1 ZINC000016995699 558811323 /nfs/dbraw/zinc/81/13/23/558811323.db2.gz PRZSZGNOYQZYBR-UHFFFAOYSA-N 0 2 401.470 3.971 50 0 HHAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1nc2c(s1)C[C@@H](C)CC2 ZINC000017082529 558814676 /nfs/dbraw/zinc/81/46/76/558814676.db2.gz XRXCAWYLSKTQPA-LBPRGKRZSA-N 0 2 402.545 3.871 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N3CCCC3)c(=O)c2cc1OCC ZINC000004657975 558872118 /nfs/dbraw/zinc/87/21/18/558872118.db2.gz LVIPZDATKHJGJH-UHFFFAOYSA-N 0 2 419.547 3.649 50 0 HHAALN CCCn1c(=O)oc2cc(NS(=O)(=O)c3ccc(Br)s3)ccc21 ZINC000033048761 558885842 /nfs/dbraw/zinc/88/58/42/558885842.db2.gz QXRMFZQBLVVVCT-UHFFFAOYSA-N 0 2 417.306 3.629 50 0 HHAALN O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cc(F)ccc1F ZINC000005144801 559252349 /nfs/dbraw/zinc/25/23/49/559252349.db2.gz PPMCZHLFZLHHIX-UHFFFAOYSA-N 0 2 416.453 3.823 50 0 HHAALN Cc1nc2scc(-c3cccc(NS(=O)(=O)c4cccs4)c3)n2c(=O)c1C ZINC000011791569 559259428 /nfs/dbraw/zinc/25/94/28/559259428.db2.gz FPOHPVFIYZQBKU-UHFFFAOYSA-N 0 2 417.537 3.902 50 0 HHAALN O=S(=O)(Nc1ccc(Cl)nn1)c1ccc(Nc2ncnc3ccccc32)cc1 ZINC000011990855 559269957 /nfs/dbraw/zinc/26/99/57/559269957.db2.gz GVFACWIQFRYUFN-UHFFFAOYSA-N 0 2 412.862 3.618 50 0 HHAALN Cc1cccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccc(Cl)cc2)c1 ZINC000101583221 560797238 /nfs/dbraw/zinc/79/72/38/560797238.db2.gz NRRJTCIMIOJDNZ-UHFFFAOYSA-N 0 2 407.861 3.535 50 0 HHAALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccc(Cl)cc2)c1 ZINC000101802232 560802005 /nfs/dbraw/zinc/80/20/05/560802005.db2.gz LRPXDQFPTMHFIQ-UHFFFAOYSA-N 0 2 407.861 3.535 50 0 HHAALN O=C1N[C@H](c2cccc(Cl)c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000006505737 560876273 /nfs/dbraw/zinc/87/62/73/560876273.db2.gz ZDOBPFPNNQUTKL-JMSVASOKSA-N 0 2 404.797 3.505 50 0 HHAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1cccc(CCc2nc3ccccc3n2C)c1 ZINC000021357331 568688318 /nfs/dbraw/zinc/68/83/18/568688318.db2.gz FKBPDIYIVJDVRN-UHFFFAOYSA-N 0 2 423.542 3.510 50 0 HHAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000012414322 568717008 /nfs/dbraw/zinc/71/70/08/568717008.db2.gz UFORGULEAQZKSX-UHFFFAOYSA-N 0 2 401.387 3.906 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)nc(C)n1 ZINC000000878785 568734523 /nfs/dbraw/zinc/73/45/23/568734523.db2.gz SAQTZSHTKSSSSL-UHFFFAOYSA-N 0 2 416.890 3.800 50 0 HHAALN COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1 ZINC000004317400 568962617 /nfs/dbraw/zinc/96/26/17/568962617.db2.gz WIBBVAURYODWPU-UHFFFAOYSA-N 0 2 410.499 3.524 50 0 HHAALN COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)ccc3C)[nH]c2=O)cc1 ZINC000004317378 568962654 /nfs/dbraw/zinc/96/26/54/568962654.db2.gz XMQZTRYWPUWMDI-UHFFFAOYSA-N 0 2 410.499 3.524 50 0 HHAALN Cc1ccccc1Cn1ccc(NS(=O)(=O)c2ccc(Br)cc2)n1 ZINC000006502380 569061659 /nfs/dbraw/zinc/06/16/59/569061659.db2.gz XWMHGQSEGFIQCO-UHFFFAOYSA-N 0 2 406.305 3.803 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2c(C)nn(-c3ccc(Cl)cc3)c2C)c1 ZINC000064472973 569063711 /nfs/dbraw/zinc/06/37/11/569063711.db2.gz QKIRGYXAKNZQBC-UHFFFAOYSA-N 0 2 421.906 3.961 50 0 HHAALN COc1ccc(NS(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)cc1OC ZINC000064920386 569121169 /nfs/dbraw/zinc/12/11/69/569121169.db2.gz UYOJBTOZJASWQT-UHFFFAOYSA-N 0 2 421.500 3.884 50 0 HHAALN COc1cc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)cc(OC)c1 ZINC000064947010 569129200 /nfs/dbraw/zinc/12/92/00/569129200.db2.gz HLMSYVRJPXPOBX-UHFFFAOYSA-N 0 2 401.488 3.616 50 0 HHAALN CCc1cc2c(nc(SCc3nc(=O)c4sccc4[nH]3)n(CC)c2=O)s1 ZINC000006908046 569178621 /nfs/dbraw/zinc/17/86/21/569178621.db2.gz XBTMLCHWBNYARZ-UHFFFAOYSA-N 0 2 404.542 3.631 50 0 HHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 ZINC000065196212 569194613 /nfs/dbraw/zinc/19/46/13/569194613.db2.gz VXPLMAOZLSCEPG-UHFFFAOYSA-N 0 2 410.948 3.805 50 0 HHAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)s1 ZINC000013696600 569257084 /nfs/dbraw/zinc/25/70/84/569257084.db2.gz ZLUBUJVXCUIDAN-UHFFFAOYSA-N 0 2 402.497 3.907 50 0 HHAALN Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000010330525 569291339 /nfs/dbraw/zinc/29/13/39/569291339.db2.gz WUIJSHQDSFKAGN-UHFFFAOYSA-N 0 2 401.513 3.824 50 0 HHAALN COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 ZINC000253411922 569366521 /nfs/dbraw/zinc/36/65/21/569366521.db2.gz PHNCUILOSDPKJN-GOSISDBHSA-N 0 2 402.402 3.851 50 0 biogenic HHAALN CCC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2noc(-c3ccccc3F)n2)c1 ZINC000328594010 569415622 /nfs/dbraw/zinc/41/56/22/569415622.db2.gz HZGMFDHNIKUEMP-UHFFFAOYSA-N 0 2 409.826 3.923 50 0 HHAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(N(C)C)cc1 ZINC000008604886 571091637 /nfs/dbraw/zinc/09/16/37/571091637.db2.gz VWFZNDAFBUMLTE-UHFFFAOYSA-N 0 2 408.476 3.694 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccccc3CC)s2)on1 ZINC000009688797 571280147 /nfs/dbraw/zinc/28/01/47/571280147.db2.gz ZLAJJIFCSZFVOZ-UHFFFAOYSA-N 0 2 406.485 3.943 50 0 HHAALN OC(c1cccs1)=C1[C@@H](c2ccccc2Cl)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000009833271 571287503 /nfs/dbraw/zinc/28/75/03/571287503.db2.gz KKZCBLLRQNFTEP-ZOWXZIJZSA-N 0 2 420.865 3.670 50 0 HHAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000044803217 519702056 /nfs/dbraw/zinc/70/20/56/519702056.db2.gz WPCSLNOQYYKHGR-CYBMUJFWSA-N 0 2 423.498 3.630 50 0 HHAALN Cc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000032906705 525478388 /nfs/dbraw/zinc/47/83/88/525478388.db2.gz JWMVLTCNYCVAHS-UHFFFAOYSA-N 0 2 417.508 3.992 50 0 HHAALN CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000794216 557082436 /nfs/dbraw/zinc/08/24/36/557082436.db2.gz XGARXXGSCHFMAG-UHFFFAOYSA-N 0 2 417.512 3.524 50 0 HHAALN CCCCOc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764854 557461730 /nfs/dbraw/zinc/46/17/30/557461730.db2.gz BXCVNYAXJLAYBU-UHFFFAOYSA-N 0 2 420.513 3.715 50 0 HHAALN Cc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc1Cl ZINC000034767837 557462793 /nfs/dbraw/zinc/46/27/93/557462793.db2.gz PCUUHUURFSNQIE-UHFFFAOYSA-N 0 2 400.841 3.594 50 0 HHAALN O=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1 ZINC000034768578 557463216 /nfs/dbraw/zinc/46/32/16/557463216.db2.gz GLSFLMDSMKAFIH-UHFFFAOYSA-N 0 2 420.366 3.651 50 0 HHAALN CS[C@@]1(c2ccccc2)C(N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccccc1 ZINC000004114106 557515190 /nfs/dbraw/zinc/51/51/90/557515190.db2.gz SURNWCGVAUALRH-YKSBVNFPSA-N 0 2 414.486 3.914 50 0 HHAALN O=C1N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000004195045 557527710 /nfs/dbraw/zinc/52/77/10/557527710.db2.gz WKBREAHLDIKPDY-SLEUVZQESA-N 0 2 404.797 3.505 50 0 HHAALN CCCC[C@H](CC)CNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002975299 557776870 /nfs/dbraw/zinc/77/68/70/557776870.db2.gz FFBYRCNHWHMOTI-ZDUSSCGKSA-N 0 2 405.520 3.510 50 0 HHAALN CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000009859193 557850478 /nfs/dbraw/zinc/85/04/78/557850478.db2.gz BZOHZBOHUUVBEL-UHFFFAOYSA-N 0 2 415.496 3.760 50 0 HHAALN C[N@H+](CC(=O)Nc1ccccc1Cl)Cc1cc(=O)oc2cc([O-])c(Cl)cc12 ZINC000013055768 558508360 /nfs/dbraw/zinc/50/83/60/558508360.db2.gz VFLLXLCGUGHBRM-UHFFFAOYSA-N 0 2 407.253 3.876 50 0 HHAALN C[N@@H+](CC(=O)Nc1ccccc1Cl)Cc1cc(=O)oc2cc([O-])c(Cl)cc12 ZINC000013055768 558508364 /nfs/dbraw/zinc/50/83/64/558508364.db2.gz VFLLXLCGUGHBRM-UHFFFAOYSA-N 0 2 407.253 3.876 50 0 HHAALN COc1ccc(OC)c(NC(=O)N[C@H](Cc2ccccc2)c2n[nH]c(=S)o2)c1 ZINC000016039011 558769844 /nfs/dbraw/zinc/76/98/44/558769844.db2.gz QNFWHYRIPFPIOY-OAHLLOKOSA-N 0 2 400.460 3.855 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc43)n2)cc1OC ZINC000017093599 558822057 /nfs/dbraw/zinc/82/20/57/558822057.db2.gz TUFHMGOOWGNJRQ-UHFFFAOYSA-N 0 2 423.494 3.903 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NC3CCCC3)c(=O)c2cc1OCC ZINC000004657956 558872207 /nfs/dbraw/zinc/87/22/07/558872207.db2.gz FBAJYQXPSARIIH-UHFFFAOYSA-N 0 2 419.547 3.695 50 0 HHAALN CCCn1c2ccccc2[nH+]c1CCc1ccccc1[N-]S(=O)(=O)c1c[nH]cn1 ZINC000033275367 559035092 /nfs/dbraw/zinc/03/50/92/559035092.db2.gz TVJHIVVIGSEHKP-UHFFFAOYSA-N 0 2 409.515 3.755 50 0 HHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(OC)ccc1OC ZINC000005602217 560629135 /nfs/dbraw/zinc/62/91/35/560629135.db2.gz GWNKKNLOTSBFMF-UHFFFAOYSA-N 0 2 416.293 3.666 50 0 HHAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)ccc1OC ZINC000001158672 560727440 /nfs/dbraw/zinc/72/74/40/560727440.db2.gz OIAMBJLQLNHUPA-UHFFFAOYSA-N 0 2 406.685 3.921 50 0 HHAALN CC(C)(C)NC(=O)CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccccc1 ZINC000101733475 560800029 /nfs/dbraw/zinc/80/00/29/560800029.db2.gz GFERTSKEMVTVIC-UHFFFAOYSA-N 0 2 423.538 3.536 50 0 HHAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000102562739 560816423 /nfs/dbraw/zinc/81/64/23/560816423.db2.gz VVIUAAGTRIKSQP-RDJZCZTQSA-N 0 2 405.237 3.603 50 0 HHAALN Cc1noc(C)c1S(=O)(=O)Nc1ccccc1CCc1nc2ccccc2n1C ZINC000102813309 560829348 /nfs/dbraw/zinc/82/93/48/560829348.db2.gz JCVCQTZLZFWDOQ-UHFFFAOYSA-N 0 2 410.499 3.764 50 0 HHAALN O=C1N[C@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000106213468 560886551 /nfs/dbraw/zinc/88/65/51/560886551.db2.gz VWMSGKXXLKFYFK-YWPYICTPSA-N 0 2 404.797 3.505 50 0 HHAALN C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)C1CCCCC1 ZINC000095451159 568614518 /nfs/dbraw/zinc/61/45/18/568614518.db2.gz YKAVENRLVOGLTF-ZDUSSCGKSA-N 0 2 408.549 3.884 50 0 HHAALN O=S(=O)(Nc1nccc(Oc2ccccc2)n1)c1ccc(F)cc1Br ZINC000225743467 568670347 /nfs/dbraw/zinc/67/03/47/568670347.db2.gz ISWNTZIGTUUBNH-UHFFFAOYSA-N 0 2 424.251 3.971 50 0 HHAALN COC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)s2)on1 ZINC000021540601 568713777 /nfs/dbraw/zinc/71/37/77/568713777.db2.gz UTOINWYRKXWILD-UHFFFAOYSA-N 0 2 412.876 3.952 50 0 HHAALN CC1(C)Cc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc2C(=O)C1 ZINC000001132827 568773760 /nfs/dbraw/zinc/77/37/60/568773760.db2.gz XUILNAFKETVWTE-UHFFFAOYSA-N 0 2 415.334 3.862 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@H](C)CC)c(=O)c2cc1OCC ZINC000003010282 568837654 /nfs/dbraw/zinc/83/76/54/568837654.db2.gz ZCUPBVHZFHCOEQ-CYBMUJFWSA-N 0 2 407.536 3.551 50 0 HHAALN Cc1cc(O)c(C(c2ccc(Br)cc2)c2c(O)cc(C)oc2=O)c(=O)o1 ZINC000004178292 568949069 /nfs/dbraw/zinc/94/90/69/568949069.db2.gz DULHDJHQUBLSBH-UHFFFAOYSA-N 0 2 419.227 3.564 50 0 HHAALN Cc1cccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c1 ZINC000004317336 568962647 /nfs/dbraw/zinc/96/26/47/568962647.db2.gz KULGKRDCOGHLLW-UHFFFAOYSA-N 0 2 400.891 3.861 50 0 HHAALN COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000011990954 568987393 /nfs/dbraw/zinc/98/73/93/568987393.db2.gz XGZQQOZUXVLYIL-UHFFFAOYSA-N 0 2 416.890 3.533 50 0 HHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)s1 ZINC000001515671 569009937 /nfs/dbraw/zinc/00/99/37/569009937.db2.gz YGGHGSRBEXIBSP-UHFFFAOYSA-N 0 2 422.919 3.807 50 0 HHAALN Cc1cccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)c1C ZINC000065196269 569194634 /nfs/dbraw/zinc/19/46/34/569194634.db2.gz PZNGYAMUTKHLBJ-UHFFFAOYSA-N 0 2 404.557 3.851 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cccc(C)c3)cs2)cc1 ZINC000017051058 569272516 /nfs/dbraw/zinc/27/25/16/569272516.db2.gz IUXVAARPKVFQBG-UHFFFAOYSA-N 0 2 401.513 3.742 50 0 HHAALN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c21 ZINC000002197276 569294601 /nfs/dbraw/zinc/29/46/01/569294601.db2.gz DYGOAGPNPUFHIP-UHFFFAOYSA-N 0 2 420.462 3.612 50 0 HHAALN O=C(N[C@H]1CCOc2ccccc21)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000040144032 571194428 /nfs/dbraw/zinc/19/44/28/571194428.db2.gz VITPKFUYGALQTA-KRWDZBQOSA-N 0 2 414.508 3.803 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c3ccccc3sc2C(=O)OC)c1 ZINC000009646579 571276499 /nfs/dbraw/zinc/27/64/99/571276499.db2.gz DNSIWTJLRCVTAS-UHFFFAOYSA-N 0 2 419.480 3.665 50 0 HHAALN CCc1ccc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)cc1 ZINC000009761964 571284520 /nfs/dbraw/zinc/28/45/20/571284520.db2.gz KIMBSHZZCJPUPM-UHFFFAOYSA-N 0 2 409.920 3.745 50 0 HHAALN O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1 ZINC000016115008 962951067 /nfs/dbraw/zinc/95/10/67/962951067.db2.gz GTLCBWDHKXYFHP-UHFFFAOYSA-N 0 2 423.281 3.837 50 0 HHAALN Cn1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc2sccc21 ZINC000040798654 527044646 /nfs/dbraw/zinc/04/46/46/527044646.db2.gz NWKIFEZEPNJAEO-UHFFFAOYSA-N 0 2 418.525 3.749 50 0 HHAALN COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002351822 557339658 /nfs/dbraw/zinc/33/96/58/557339658.db2.gz FZBQTVSRGZGASM-UHFFFAOYSA-N 0 2 406.895 3.532 50 0 HHAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)c1 ZINC000034765132 557461904 /nfs/dbraw/zinc/46/19/04/557461904.db2.gz ZJJHTNLFWKBWOL-OAHLLOKOSA-N 0 2 424.476 3.810 50 0 HHAALN Cc1nn(Cc2ccccc2C)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C ZINC000002804200 557763293 /nfs/dbraw/zinc/76/32/93/557763293.db2.gz ITQLGMPEVQQFBN-UHFFFAOYSA-N 0 2 423.489 3.866 50 0 HHAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1 ZINC000002804896 557763780 /nfs/dbraw/zinc/76/37/80/557763780.db2.gz KBGZXMIONMIHDM-UHFFFAOYSA-N 0 2 415.853 3.594 50 0 HHAALN O=C1N[C@H](c2c(F)cccc2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915361 557814032 /nfs/dbraw/zinc/81/40/32/557814032.db2.gz BFDBJKZLOJVEMP-JMSVASOKSA-N 0 2 422.787 3.645 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccs1 ZINC000009010483 557818937 /nfs/dbraw/zinc/81/89/37/557818937.db2.gz QSRIOYWAKRGBET-UHFFFAOYSA-N 0 2 424.507 3.987 50 0 HHAALN O=C1C([C@@H](c2cccc(Cl)c2)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022851907 557839535 /nfs/dbraw/zinc/83/95/35/557839535.db2.gz WOZMYVHYAVKMKB-OAHLLOKOSA-N 0 2 416.890 3.831 50 0 HHAALN CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000012137549 558334232 /nfs/dbraw/zinc/33/42/32/558334232.db2.gz KHTQZQYZOQJDHO-UHFFFAOYSA-N 0 2 403.485 3.595 50 0 HHAALN O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000016777147 558806392 /nfs/dbraw/zinc/80/63/92/558806392.db2.gz BIMSQQPZPRUFDO-UHFFFAOYSA-N 0 2 420.416 3.918 50 0 HHAALN COc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1 ZINC000016777233 558806520 /nfs/dbraw/zinc/80/65/20/558806520.db2.gz ZTWMHMNFAGGYMX-UHFFFAOYSA-N 0 2 416.890 3.561 50 0 HHAALN CSc1ncccc1C(=O)Nn1cnc2sc(C)c(-c3ccccc3)c2c1=O ZINC000032988053 558808077 /nfs/dbraw/zinc/80/80/77/558808077.db2.gz ABLNWMLCRSHENI-UHFFFAOYSA-N 0 2 408.508 3.934 50 0 HHAALN Cc1cc2c([nH]c(=S)n(NC(=O)c3cc(Br)cs3)c2=O)s1 ZINC000017082328 558814301 /nfs/dbraw/zinc/81/43/01/558814301.db2.gz MZLGMWKSTXJZEB-UHFFFAOYSA-N 0 2 402.320 3.637 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101146660 560788490 /nfs/dbraw/zinc/78/84/90/560788490.db2.gz TVCXEEVZOJYZKV-AWEZNQCLSA-N 0 2 404.451 3.543 50 0 HHAALN O=c1occ(C[NH+]2CCc3ccccc3C2)c(O)c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373435 560792828 /nfs/dbraw/zinc/79/28/28/560792828.db2.gz SLAJUOZUPUEYNH-JOCHJYFZSA-N 0 2 416.521 3.893 50 0 HHAALN O=c1occ(C[NH+]2CCc3ccccc3C2)c(O)c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373435 560792830 /nfs/dbraw/zinc/79/28/30/560792830.db2.gz SLAJUOZUPUEYNH-JOCHJYFZSA-N 0 2 416.521 3.893 50 0 HHAALN O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CC[C@@H](c2ccccc2)C1 ZINC000101373435 560792831 /nfs/dbraw/zinc/79/28/31/560792831.db2.gz SLAJUOZUPUEYNH-JOCHJYFZSA-N 0 2 416.521 3.893 50 0 HHAALN COc1ccc(Cl)cc1NCc1nn2c(nc(C)c(Cc3ccccc3)c2=O)[nH]1 ZINC000101802731 560802161 /nfs/dbraw/zinc/80/21/61/560802161.db2.gz VWNOCHNNCQUCCW-UHFFFAOYSA-N 0 2 409.877 3.591 50 0 HHAALN CCc1ccc([C@H](C)NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)cc1 ZINC000102288751 560809666 /nfs/dbraw/zinc/80/96/66/560809666.db2.gz MBYOVOCZTSKACV-AWEZNQCLSA-N 0 2 401.532 3.596 50 0 HHAALN CCn1c(=O)c2ccc(C(=O)N[C@H](C)Cc3cccc(Cl)c3)cc2[nH]c1=S ZINC000102792112 560827698 /nfs/dbraw/zinc/82/76/98/560827698.db2.gz CNWCJHXCJADXPQ-GFCCVEGCSA-N 0 2 401.919 3.720 50 0 HHAALN COc1ccc(C2=C3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3N(c3ccccc3)N2)cc1 ZINC000103518511 560842802 /nfs/dbraw/zinc/84/28/02/560842802.db2.gz LDLNTYIVGRZWTB-FYYLOGMGSA-N 0 2 411.461 3.786 50 0 HHAALN COc1ccc(C)cc1NS(=O)(=O)c1c[nH]c(-c2nnc(-c3ccccc3)o2)c1 ZINC000046914367 560879133 /nfs/dbraw/zinc/87/91/33/560879133.db2.gz SDGNXIHTNFXNFX-UHFFFAOYSA-N 0 2 410.455 3.850 50 0 HHAALN COC(=O)C[C@H](c1ccncc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115290 568695032 /nfs/dbraw/zinc/69/50/32/568695032.db2.gz BNDAHCHWXBLUNI-MRXNPFEDSA-N 0 2 417.417 3.961 50 0 biogenic HHAALN COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4ccc(C)s4)c3)cn2n1 ZINC000012441352 568724165 /nfs/dbraw/zinc/72/41/65/568724165.db2.gz BTIXCGHZEFJWRA-UHFFFAOYSA-N 0 2 414.512 3.884 50 0 HHAALN Brc1cnn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c1 ZINC000002809735 568812001 /nfs/dbraw/zinc/81/20/01/568812001.db2.gz PLBAUDAXCQJZKG-UHFFFAOYSA-N 0 2 416.308 3.534 50 0 HHAALN CN(CCc1ccccn1)C(=O)c1ccc2c(c1)[nH]c(=S)n(C1CCCC1)c2=O ZINC000002971672 568831961 /nfs/dbraw/zinc/83/19/61/568831961.db2.gz CDITZQQFDIIOFR-UHFFFAOYSA-N 0 2 408.527 3.510 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N[C@@H](C)CC)c(=O)c2cc1OCC ZINC000003010385 568838085 /nfs/dbraw/zinc/83/80/85/568838085.db2.gz ZAVPFJMDZJWADY-AWEZNQCLSA-N 0 2 421.563 3.941 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N[C@H](C)CC)c(=O)c2cc1OCC ZINC000003010383 568838095 /nfs/dbraw/zinc/83/80/95/568838095.db2.gz ZAVPFJMDZJWADY-CQSZACIVSA-N 0 2 421.563 3.941 50 0 HHAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2[nH]c1=S ZINC000003043844 568848350 /nfs/dbraw/zinc/84/83/50/568848350.db2.gz NTHWNCZTPVKLGI-UHFFFAOYSA-N 0 2 421.478 3.639 50 0 HHAALN O=S(=O)(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1F ZINC000012552549 568854396 /nfs/dbraw/zinc/85/43/96/568854396.db2.gz BWQZSHHEXMCVOE-UHFFFAOYSA-N 0 2 419.503 3.587 50 0 HHAALN COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000001282208 568910610 /nfs/dbraw/zinc/91/06/10/568910610.db2.gz MOJZKNGGMLTADH-UHFFFAOYSA-N 0 2 402.863 3.637 50 0 HHAALN Cc1ccc(C)c(-n2c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)c1 ZINC000001322732 568914723 /nfs/dbraw/zinc/91/47/23/568914723.db2.gz SVZNUEHNBHFUAH-FQEVSTJZSA-N 0 2 418.522 3.560 50 0 biogenic HHAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(=O)OC)c1=O ZINC000100701470 569069832 /nfs/dbraw/zinc/06/98/32/569069832.db2.gz QDCPWUUQPLGLQP-UHFFFAOYSA-N 0 2 408.454 3.936 50 0 biogenic HHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000064774699 569093311 /nfs/dbraw/zinc/09/33/11/569093311.db2.gz CZVNVGZHQDWWRZ-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(-c2nnc(C3CCC3)o2)s1 ZINC000064920557 569121092 /nfs/dbraw/zinc/12/10/92/569121092.db2.gz OLGBKFDAIDVEFV-UHFFFAOYSA-N 0 2 405.457 3.595 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)c1 ZINC000064947327 569129359 /nfs/dbraw/zinc/12/93/59/569129359.db2.gz AVCSMZDXRBUQAW-UHFFFAOYSA-N 0 2 413.499 3.775 50 0 HHAALN COC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1Br ZINC000006948819 569188277 /nfs/dbraw/zinc/18/82/77/569188277.db2.gz ZKJDGVKTOLXJKP-UHFFFAOYSA-N 0 2 404.669 3.690 50 0 HHAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)n(C)c(C)c1-c1nnc(C2CC2)o1 ZINC000065194178 569192733 /nfs/dbraw/zinc/19/27/33/569192733.db2.gz QYBZQOBKILNAGV-UHFFFAOYSA-N 0 2 416.503 3.687 50 0 HHAALN COc1ccc(COC(=O)c2cn3ccc(C)cc3n2)c(Br)c1OC ZINC000170644634 569291846 /nfs/dbraw/zinc/29/18/46/569291846.db2.gz IVGYGQOSWNBSIK-UHFFFAOYSA-N 0 2 405.248 3.779 50 0 HHAALN Cc1ccc(NC(=O)c2c(O)n3c4c(cccc4c2=O)CCC3)c(Br)c1 ZINC000002303029 569372235 /nfs/dbraw/zinc/37/22/35/569372235.db2.gz DSBHCZBPWIHXSV-UHFFFAOYSA-N 0 2 413.271 3.977 50 0 HHAALN COc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc2c1 ZINC000009477844 571261901 /nfs/dbraw/zinc/26/19/01/571261901.db2.gz QDXZXBFJGVXZBD-ZDUSSCGKSA-N 0 2 401.426 3.986 50 0 HHAALN CC1(C)Cc2c(sc3nc(=O)n4nc(COc5ccc(Cl)cc5)[nH]c4c23)CO1 ZINC000009486816 571262398 /nfs/dbraw/zinc/26/23/98/571262398.db2.gz SIHAQNDAKFGPRJ-UHFFFAOYSA-N 0 2 416.890 3.716 50 0 HHAALN Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cccs3)c2)c1 ZINC000009492174 571262901 /nfs/dbraw/zinc/26/29/01/571262901.db2.gz ULHUCMCHDWCJFE-UHFFFAOYSA-N 0 2 422.553 3.967 50 0 HHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2c3ccccc3sc2C(=O)OC)cc1 ZINC000009646568 571276604 /nfs/dbraw/zinc/27/66/04/571276604.db2.gz PUDYQSTWEQNPPV-UHFFFAOYSA-N 0 2 419.480 3.665 50 0 HHAALN CCOc1ccccc1NS(=O)(=O)c1cc(Br)c(C)cc1OC ZINC000002882211 557419989 /nfs/dbraw/zinc/41/99/89/557419989.db2.gz YRCJOWZKCSUOFH-UHFFFAOYSA-N 0 2 400.294 3.966 50 0 HHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034763261 557460330 /nfs/dbraw/zinc/46/03/30/557460330.db2.gz JMKLZJMJQYFQOE-UHFFFAOYSA-N 0 2 406.486 3.672 50 0 HHAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764988 557461716 /nfs/dbraw/zinc/46/17/16/557461716.db2.gz UVKQDDNBCNCSOG-QGZVFWFLSA-N 0 2 420.513 3.713 50 0 HHAALN O=C([O-])CCCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000006668299 557713203 /nfs/dbraw/zinc/71/32/03/557713203.db2.gz UAIMVOOPXONAJG-JOCHJYFZSA-N 0 2 400.906 3.829 50 0 HHAALN CCn1cc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c(C)n1 ZINC000002804854 557763596 /nfs/dbraw/zinc/76/35/96/557763596.db2.gz ZVCARQPJQDGKSS-UHFFFAOYSA-N 0 2 414.318 3.564 50 0 HHAALN CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2CC)cc1 ZINC000009238947 557832224 /nfs/dbraw/zinc/83/22/24/557832224.db2.gz DETAEWBQDRDBMV-UXHICEINSA-N 0 2 423.542 3.945 50 0 HHAALN NC(=O)[C@@H]1CCCCN1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000023844573 558577474 /nfs/dbraw/zinc/57/74/74/558577474.db2.gz AFIZRKWYMWGKRF-AWEZNQCLSA-N 0 2 402.907 3.557 50 0 HHAALN COc1cc(F)c(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)cc1OC ZINC000026536466 558662785 /nfs/dbraw/zinc/66/27/85/558662785.db2.gz COACCFNYVRJXMH-UHFFFAOYSA-N 0 2 423.491 3.528 50 0 HHAALN CC(C)CC(=O)N1CCC(NC(=O)c2cc(Cl)cc(Br)c2O)CC1 ZINC000072311890 558797710 /nfs/dbraw/zinc/79/77/10/558797710.db2.gz DOKVYRZYBCLDTQ-UHFFFAOYSA-N 0 2 417.731 3.575 50 0 HHAALN O=C(NCc1ccccc1)c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000017082354 558814469 /nfs/dbraw/zinc/81/44/69/558814469.db2.gz PPAKWVWPWHRUIW-UHFFFAOYSA-N 0 2 402.422 3.696 50 0 HHAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(=O)n21 ZINC000033256311 558923751 /nfs/dbraw/zinc/92/37/51/558923751.db2.gz LVKFENPNDJAMQP-UHFFFAOYSA-N 0 2 419.915 3.980 50 0 HHAALN O=C1N[C@H](c2c(F)cccc2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000100736550 559138853 /nfs/dbraw/zinc/13/88/53/559138853.db2.gz BFDBJKZLOJVEMP-YWPYICTPSA-N 0 2 422.787 3.645 50 0 HHAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000014061806 559147499 /nfs/dbraw/zinc/14/74/99/559147499.db2.gz HAZSYXBLHPZXDP-UHFFFAOYSA-N 0 2 407.451 3.587 50 0 HHAALN O=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1c(O)cc(F)cc1F ZINC000061637906 559287476 /nfs/dbraw/zinc/28/74/76/559287476.db2.gz HECQLBQTNZYNPA-UHFFFAOYSA-N 0 2 406.392 3.848 50 0 HHAALN Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c(Br)c1 ZINC000101186560 560788973 /nfs/dbraw/zinc/78/89/73/560788973.db2.gz BRNQLZKRFOUKMS-ZBFHGGJFSA-N 0 2 419.662 3.703 50 0 HHAALN Cc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2cccc(Cl)c2)cc1 ZINC000101583447 560797276 /nfs/dbraw/zinc/79/72/76/560797276.db2.gz NTEOWGXPTUZWGU-UHFFFAOYSA-N 0 2 407.861 3.535 50 0 HHAALN OC(c1cccs1)=C1[C@H](c2ccccc2Cl)NC(=S)N[C@]1(O)C(F)(F)F ZINC000102912133 560835332 /nfs/dbraw/zinc/83/53/32/560835332.db2.gz KKZCBLLRQNFTEP-SLEUVZQESA-N 0 2 420.865 3.670 50 0 HHAALN CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(F)c(Cl)c3)cc2[nH]c1=S ZINC000103469581 560842577 /nfs/dbraw/zinc/84/25/77/560842577.db2.gz YKFDXROFUFASHN-JTQLQIEISA-N 0 2 405.882 3.989 50 0 HHAALN O=C1N[C@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000106213461 560886468 /nfs/dbraw/zinc/88/64/68/560886468.db2.gz VWMSGKXXLKFYFK-LALPHHSUSA-N 0 2 404.797 3.505 50 0 HHAALN Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000000852084 568712322 /nfs/dbraw/zinc/71/23/22/568712322.db2.gz OWWJXKVHFQIMHE-MDWZMJQESA-N 0 2 422.510 3.855 50 0 HHAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(Br)cc1Cl ZINC000012525859 568842884 /nfs/dbraw/zinc/84/28/84/568842884.db2.gz WNQBHUZHOSBUTC-UHFFFAOYSA-N 0 2 410.698 3.751 50 0 HHAALN O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1c(Cl)cccc1Cl ZINC000012584844 568865964 /nfs/dbraw/zinc/86/59/64/568865964.db2.gz BAYGDODLNACYJQ-UHFFFAOYSA-N 0 2 410.286 3.783 50 0 HHAALN Cc1ccc(Cc2nnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 ZINC000004317297 568962457 /nfs/dbraw/zinc/96/24/57/568962457.db2.gz YRYDMTGFFYICAE-UHFFFAOYSA-N 0 2 400.891 3.861 50 0 HHAALN Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1 ZINC000004317350 568962665 /nfs/dbraw/zinc/96/26/65/568962665.db2.gz WJCIQUBMXAYJAS-UHFFFAOYSA-N 0 2 400.891 3.861 50 0 HHAALN CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000001786867 569053017 /nfs/dbraw/zinc/05/30/17/569053017.db2.gz YPCLQPUKIYRCJB-UHFFFAOYSA-N 0 2 413.503 3.601 50 0 HHAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)s1 ZINC000064920575 569121165 /nfs/dbraw/zinc/12/11/65/569121165.db2.gz OAWIGVSDZFAZHI-UHFFFAOYSA-N 0 2 419.484 3.638 50 0 HHAALN COc1cc(OC)c(NS(=O)(=O)c2ccccc2Br)cc1Cl ZINC000007381522 569235861 /nfs/dbraw/zinc/23/58/61/569235861.db2.gz AYFSCCSABIMGIS-UHFFFAOYSA-N 0 2 406.685 3.921 50 0 HHAALN CN(c1ncc(S(N)(=O)=O)s1)[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000252511527 569291815 /nfs/dbraw/zinc/29/18/15/569291815.db2.gz HRFVSCMIRSDHSC-QWHCGFSZSA-N 0 2 405.467 3.582 50 0 HHAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1 ZINC000017721958 569359913 /nfs/dbraw/zinc/35/99/13/569359913.db2.gz LDWDOJGBHKYYTR-UHFFFAOYSA-N 0 2 401.465 3.589 50 0 HHAALN COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc2c1OCO2 ZINC000253401385 569365671 /nfs/dbraw/zinc/36/56/71/569365671.db2.gz FOUYCNXTGPANDW-INIZCTEOSA-N 0 2 418.401 3.802 50 0 biogenic HHAALN Cn1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cn1 ZINC000253410089 569366574 /nfs/dbraw/zinc/36/65/74/569366574.db2.gz MVLZRHJIQUMZRO-AWEZNQCLSA-N 0 2 422.824 3.994 50 0 biogenic HHAALN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)=N1 ZINC000079045916 569425146 /nfs/dbraw/zinc/42/51/46/569425146.db2.gz KHYDEYBQEAEKFK-AWEZNQCLSA-N 0 2 422.460 3.865 50 0 HHAALN O=C(Nc1nnc(C2CC2)s1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000040145335 571195614 /nfs/dbraw/zinc/19/56/14/571195614.db2.gz IEWFFNBLEWYEHJ-UHFFFAOYSA-N 0 2 406.514 3.530 50 0 HHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccccc1C(=O)OC ZINC000009002304 571209780 /nfs/dbraw/zinc/20/97/80/571209780.db2.gz WCUPITVBMKKJTN-UHFFFAOYSA-N 0 2 419.480 3.665 50 0 HHAALN COc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc(C)c2c1 ZINC000009009396 571210132 /nfs/dbraw/zinc/21/01/32/571210132.db2.gz DUWQJOMYCNAUMN-CYBMUJFWSA-N 0 2 401.426 3.986 50 0 HHAALN O=c1nc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)[nH]c2ccsc21 ZINC000009010903 571210692 /nfs/dbraw/zinc/21/06/92/571210692.db2.gz XWFYESCSQVSEST-UHFFFAOYSA-N 0 2 422.491 3.628 50 0 HHAALN O=C(Nc1cccc(-c2nc(=O)o[nH]2)c1)c1ccccc1C(=O)c1ccc(F)cc1 ZINC000069452407 571228305 /nfs/dbraw/zinc/22/83/05/571228305.db2.gz WFXLBPBZRYEAEM-UHFFFAOYSA-N 0 2 403.369 3.652 50 0 HHAALN CCCN1c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2OCC(C)(C)C1=O ZINC000009167432 571233250 /nfs/dbraw/zinc/23/32/50/571233250.db2.gz BQSZCHNXTGTKPX-UHFFFAOYSA-N 0 2 424.469 3.927 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(C)c3)cc2)nc(C)n1 ZINC000009352277 571250594 /nfs/dbraw/zinc/25/05/94/571250594.db2.gz UZHLBLHTMQWBBT-UHFFFAOYSA-N 0 2 424.526 3.692 50 0 HHAALN Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000009378645 571253429 /nfs/dbraw/zinc/25/34/29/571253429.db2.gz VOYJJKGQXZILMR-UHFFFAOYSA-N 0 2 414.434 3.786 50 0 HHAALN CCCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccccc3nc21 ZINC000009452243 571259958 /nfs/dbraw/zinc/25/99/58/571259958.db2.gz SMDPFUNVTUFUFA-UHFFFAOYSA-N 0 2 423.498 3.754 50 0 HHAALN O=c1nc(CSc2nnnn2C2CC2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000009606439 571273276 /nfs/dbraw/zinc/27/32/76/571273276.db2.gz UZFLKASKXOBGAA-UHFFFAOYSA-N 0 2 416.919 3.919 50 0 HHAALN Cc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)c(C)c1 ZINC000009828720 571286967 /nfs/dbraw/zinc/28/69/67/571286967.db2.gz QHTKCANHCBULAG-UHFFFAOYSA-N 0 2 401.513 3.742 50 0 HHAALN COCCCn1c(=O)c2ccc(C(=O)Nc3cc(F)cc(F)c3)cc2[nH]c1=S ZINC000010323535 571300293 /nfs/dbraw/zinc/30/02/93/571300293.db2.gz GYFJDQPTKIANOI-UHFFFAOYSA-N 0 2 405.426 3.626 50 0 HHAALN COc1ccccc1C=C1C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000001219138 132242961 /nfs/dbraw/zinc/24/29/61/132242961.db2.gz XTLZYUWOMOXLTI-WQLSENKSSA-N 0 2 416.817 3.873 50 0 HHAALN Cc1cc(NC(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(=O)[nH]2)no1 ZINC000032778462 525159069 /nfs/dbraw/zinc/15/90/69/525159069.db2.gz VMQVKBSFSYVKJQ-UHFFFAOYSA-N 0 2 418.287 3.640 50 0 HHAALN CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034763604 557461185 /nfs/dbraw/zinc/46/11/85/557461185.db2.gz GHFMCTVBIFJJQQ-QGZVFWFLSA-N 0 2 420.513 3.713 50 0 HHAALN CC[C@H](C)Oc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764992 557461734 /nfs/dbraw/zinc/46/17/34/557461734.db2.gz UVKQDDNBCNCSOG-KRWDZBQOSA-N 0 2 420.513 3.713 50 0 HHAALN CCCOc1cccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[nH]2)c1 ZINC000034765240 557461921 /nfs/dbraw/zinc/46/19/21/557461921.db2.gz MNCKXPIUPTZXCK-INIZCTEOSA-N 0 2 406.486 3.843 50 0 HHAALN O=C(CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O)NCc1ccc(F)cc1 ZINC000034768147 557463051 /nfs/dbraw/zinc/46/30/51/557463051.db2.gz XXRNKOHMEJADHM-UHFFFAOYSA-N 0 2 420.366 3.651 50 0 HHAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1cnn(Cc2ccccc2Cl)c1 ZINC000002805015 557763824 /nfs/dbraw/zinc/76/38/24/557763824.db2.gz JWFXNWHSCOBECR-UHFFFAOYSA-N 0 2 415.853 3.594 50 0 HHAALN CCCC[C@@H](CC)CNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002975298 557776824 /nfs/dbraw/zinc/77/68/24/557776824.db2.gz FFBYRCNHWHMOTI-CYBMUJFWSA-N 0 2 405.520 3.510 50 0 HHAALN CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(CC)cc2)cc1 ZINC000009238963 557832174 /nfs/dbraw/zinc/83/21/74/557832174.db2.gz BLVAQKBIFOYHNG-UXHICEINSA-N 0 2 423.542 3.945 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2CC)cc1 ZINC000009238946 557832177 /nfs/dbraw/zinc/83/21/77/557832177.db2.gz DETAEWBQDRDBMV-VQTJNVASSA-N 0 2 423.542 3.945 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(CC)cc2)cc1 ZINC000009238961 557832209 /nfs/dbraw/zinc/83/22/09/557832209.db2.gz BLVAQKBIFOYHNG-PMACEKPBSA-N 0 2 423.542 3.945 50 0 HHAALN Cc1ccccc1OCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000025067454 558630404 /nfs/dbraw/zinc/63/04/04/558630404.db2.gz LYVXZTVWCPATKQ-UHFFFAOYSA-N 0 2 417.512 3.660 50 0 HHAALN Cc1ccc(F)c(S(=O)(=O)Nc2cccc(OCCNC(=O)OC(C)(C)C)c2)c1 ZINC000072271985 558677141 /nfs/dbraw/zinc/67/71/41/558677141.db2.gz YXZAUEXZFSLMJE-UHFFFAOYSA-N 0 2 424.494 3.838 50 0 HHAALN CCOc1ccccc1NS(=O)(=O)c1cnn(-c2cc(Cl)ccc2OC)c1 ZINC000072292868 558735874 /nfs/dbraw/zinc/73/58/74/558735874.db2.gz VEVZTRBSPMGZDO-UHFFFAOYSA-N 0 2 407.879 3.734 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)N[C@@H](C)c3ccccc3)cc2)no1 ZINC000017090722 558819455 /nfs/dbraw/zinc/81/94/55/558819455.db2.gz UFWVGZDJYRXDRX-AWEZNQCLSA-N 0 2 416.528 3.831 50 0 HHAALN Cc1cc(C)n(-c2ccccc2NS(=O)(=O)c2c(Cl)nc3sccn32)n1 ZINC000058310411 558918916 /nfs/dbraw/zinc/91/89/16/558918916.db2.gz ZDDSEXFPZXAJSM-UHFFFAOYSA-N 0 2 407.908 3.653 50 0 HHAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(C)(=O)=O)nn32)cc1 ZINC000100865751 560760985 /nfs/dbraw/zinc/76/09/85/560760985.db2.gz FMOKTWFFFMQLNQ-KRWDZBQOSA-N 0 2 415.906 3.667 50 0 HHAALN CCn1c(=O)c2ccc(C(=O)N[C@@H](C)Cc3cccc(Cl)c3)cc2[nH]c1=S ZINC000102792110 560827702 /nfs/dbraw/zinc/82/77/02/560827702.db2.gz CNWCJHXCJADXPQ-LBPRGKRZSA-N 0 2 401.919 3.720 50 0 HHAALN CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000790696 568478945 /nfs/dbraw/zinc/47/89/45/568478945.db2.gz XOYKEHLQLCRMHF-UHFFFAOYSA-N 0 2 417.512 3.524 50 0 HHAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c2)no1 ZINC000021701791 568741575 /nfs/dbraw/zinc/74/15/75/568741575.db2.gz NAPRCQPBQXXZPP-UHFFFAOYSA-N 0 2 414.306 3.978 50 0 HHAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C)n3)cs2)cc1Cl ZINC000021701621 568741653 /nfs/dbraw/zinc/74/16/53/568741653.db2.gz JOWBHJBDVFBNEJ-UHFFFAOYSA-N 0 2 415.880 3.578 50 0 HHAALN Cc1nc2sc3ccccc3n2c(=O)c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000021883957 568758245 /nfs/dbraw/zinc/75/82/45/568758245.db2.gz PGDDPTGHHLYJMZ-UHFFFAOYSA-N 0 2 405.888 3.672 50 0 HHAALN Cc1sc2nc3c(S)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C ZINC000005938245 568831186 /nfs/dbraw/zinc/83/11/86/568831186.db2.gz QVLWQBSCVCPRHH-UHFFFAOYSA-N 0 2 400.456 3.890 50 0 HHAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCCC(C)C)cc2[nH]c1=S ZINC000003043766 568848116 /nfs/dbraw/zinc/84/81/16/568848116.db2.gz XUWCWOVPJQFZJU-UHFFFAOYSA-N 0 2 411.527 3.892 50 0 HHAALN COc1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000003631853 568921357 /nfs/dbraw/zinc/92/13/57/568921357.db2.gz UUZXXGSKEBJMDD-UHFFFAOYSA-N 0 2 407.451 3.587 50 0 HHAALN O=S(=O)(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(Cl)cc1F ZINC000031722860 568929907 /nfs/dbraw/zinc/92/99/07/568929907.db2.gz QQZAQSDGIVKGNK-UHFFFAOYSA-N 0 2 417.911 3.996 50 0 HHAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000003991728 568931378 /nfs/dbraw/zinc/93/13/78/568931378.db2.gz IOYPEWHPDCWVOL-UHFFFAOYSA-N 0 2 421.482 3.765 50 0 HHAALN CC(C)OCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000008036092 568969738 /nfs/dbraw/zinc/96/97/38/568969738.db2.gz ZIUKBADQKMRPRW-UHFFFAOYSA-N 0 2 416.952 3.747 50 0 HHAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000015731512 568982097 /nfs/dbraw/zinc/98/20/97/568982097.db2.gz MOYWQCINYLXKSI-UHFFFAOYSA-N 0 2 418.421 3.632 50 0 HHAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(NC(C)=O)nc2c1 ZINC000015870119 569017140 /nfs/dbraw/zinc/01/71/40/569017140.db2.gz QZTPKRRZXYLGOZ-UHFFFAOYSA-N 0 2 411.892 3.718 50 0 HHAALN CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(Nc1ccc(F)cc1F)C(F)(F)F ZINC000002050568 569072352 /nfs/dbraw/zinc/07/23/52/569072352.db2.gz GTQROIONOSVKNR-QGZVFWFLSA-N 0 2 420.309 3.768 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c1=O ZINC000064774701 569093419 /nfs/dbraw/zinc/09/34/19/569093419.db2.gz LKCRHEGFCVMJIE-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN COc1cc(NS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)cc(OC)c1 ZINC000006887706 569171228 /nfs/dbraw/zinc/17/12/28/569171228.db2.gz FPHCTDZBUBJXPJ-UHFFFAOYSA-N 0 2 418.471 3.785 50 0 HHAALN CCC(=O)N1CCc2sc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2C1 ZINC000065196179 569194493 /nfs/dbraw/zinc/19/44/93/569194493.db2.gz CHBSJWLSRSMVJD-UHFFFAOYSA-N 0 2 414.936 3.506 50 0 HHAALN COc1ccc(NC(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC ZINC000009053714 571216601 /nfs/dbraw/zinc/21/66/01/571216601.db2.gz BIKPXJOHZXEGBE-UHFFFAOYSA-N 0 2 403.818 3.659 50 0 HHAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1cccc(Cl)c1 ZINC000009821643 571306589 /nfs/dbraw/zinc/30/65/89/571306589.db2.gz YYDFXQHQAQIPKR-UHFFFAOYSA-N 0 2 407.904 3.779 50 0 HHAALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(/C=C/c2ccccn2)c1 ZINC000012561044 962293995 /nfs/dbraw/zinc/29/39/95/962293995.db2.gz DLTCFGQNYSPEAJ-CMDGGOBGSA-N 0 2 400.481 3.901 50 0 HHAALN CC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000009015633 533417711 /nfs/dbraw/zinc/41/77/11/533417711.db2.gz UFEKDRSKDJJFGC-VBKFSLOCSA-N 0 2 403.360 3.983 50 0 HHAALN CCN(Cc1cccc(NS(=O)(=O)c2ccc(C)s2)c1)C(=O)C(F)(F)F ZINC000032833773 521354941 /nfs/dbraw/zinc/35/49/41/521354941.db2.gz AKKJSEKEJDHPLU-UHFFFAOYSA-N 0 2 406.451 3.768 50 0 HHAALN CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(OC)cc2)c(=O)[nH]1 ZINC000032778634 524063758 /nfs/dbraw/zinc/06/37/58/524063758.db2.gz BLPHHWRKAYBEOU-UHFFFAOYSA-N 0 2 410.499 3.854 50 0 HHAALN COc1ccc(Cc2nnc(NS(=O)(=O)c3c(C)cc(C)cc3C)s2)cc1 ZINC000000789835 557081022 /nfs/dbraw/zinc/08/10/22/557081022.db2.gz ZCXXLCKCMNVKNO-UHFFFAOYSA-N 0 2 403.529 3.864 50 0 HHAALN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000804538 557085887 /nfs/dbraw/zinc/08/58/87/557085887.db2.gz FWPIMHRZDBKOHO-KRWDZBQOSA-N 0 2 417.512 3.740 50 0 HHAALN COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000917488 557117848 /nfs/dbraw/zinc/11/78/48/557117848.db2.gz OTSZYYXGZAONFY-UHFFFAOYSA-N 0 2 423.903 3.858 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3csc4c3CCCC4)cc2)no1 ZINC000001055277 557161324 /nfs/dbraw/zinc/16/13/24/557161324.db2.gz JLJVNVZRLGWZFG-UHFFFAOYSA-N 0 2 417.512 3.976 50 0 HHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C)c3)c(=O)[nH]2)cc1 ZINC000034763361 557460674 /nfs/dbraw/zinc/46/06/74/557460674.db2.gz ZOENPJGQGOVPFM-UHFFFAOYSA-N 0 2 420.513 3.981 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(C)C)cc2)no1 ZINC000007363522 557739919 /nfs/dbraw/zinc/73/99/19/557739919.db2.gz PTTVSYLRKVYBRL-UHFFFAOYSA-N 0 2 415.471 3.823 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)C1CCCCC1 ZINC000002748213 557757315 /nfs/dbraw/zinc/75/73/15/557757315.db2.gz KDOKGRPEYMHPRY-UHFFFAOYSA-N 0 2 410.499 3.949 50 0 HHAALN CCCC[C@@H](CC)CNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974450 557775741 /nfs/dbraw/zinc/77/57/41/557775741.db2.gz NRVOCLFUKAJIMY-CQSZACIVSA-N 0 2 419.547 3.901 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2C)cc1 ZINC000009238986 557832204 /nfs/dbraw/zinc/83/22/04/557832204.db2.gz LTMSSVQDQSZYPU-RBUKOAKNSA-N 0 2 409.515 3.691 50 0 HHAALN C[C@@H]1CCC[C@H](NC(=O)CSc2nnc(-c3ccc(F)c(F)c3)c(=O)[nH]2)[C@@H]1C ZINC000024747930 558609636 /nfs/dbraw/zinc/60/96/36/558609636.db2.gz XVTXLINOOZNUIM-HFAKWTLXSA-N 0 2 408.474 3.555 50 0 HHAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccc2ccccc21 ZINC000004556450 558726160 /nfs/dbraw/zinc/72/61/60/558726160.db2.gz BHKCSEDVWIUVCH-PXNSSMCTSA-N 0 2 409.463 3.856 50 0 HHAALN O=C(NCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033274531 558764116 /nfs/dbraw/zinc/76/41/16/558764116.db2.gz UTWYCAMVIISMRG-UHFFFAOYSA-N 0 2 424.497 3.975 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000101444084 559146919 /nfs/dbraw/zinc/14/69/19/559146919.db2.gz PBDJJVGDOBOCLO-OAHLLOKOSA-N 0 2 418.478 3.852 50 0 HHAALN O=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C1 ZINC000008977155 560640480 /nfs/dbraw/zinc/64/04/80/560640480.db2.gz ITWPSWSMWQYAHQ-UHFFFAOYSA-N 0 2 418.421 3.557 50 0 HHAALN CCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)CC(c1ccccc1)=N2 ZINC000101618452 560797688 /nfs/dbraw/zinc/79/76/88/560797688.db2.gz HETSHAQFSUKNMA-KRWDZBQOSA-N 0 2 415.906 3.749 50 0 HHAALN CCOc1ccccc1NCc1nn2c(nc(C)c(Cc3ccc(C)cc3)c2=O)[nH]1 ZINC000101803041 560802128 /nfs/dbraw/zinc/80/21/28/560802128.db2.gz XGUKSLYTWCVZSD-UHFFFAOYSA-N 0 2 403.486 3.636 50 0 HHAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccccc1CCc1nc2ccccc2n1C ZINC000102813221 560829371 /nfs/dbraw/zinc/82/93/71/560829371.db2.gz JHASGHYAHRFMNB-UHFFFAOYSA-N 0 2 423.542 3.510 50 0 HHAALN COc1ccc(C2=C3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3N(c3ccccc3)N2)cc1 ZINC000103518505 560842822 /nfs/dbraw/zinc/84/28/22/560842822.db2.gz LDLNTYIVGRZWTB-GMAHTHKFSA-N 0 2 411.461 3.786 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1c[nH]c(-c2nnc(-c3ccc(F)cc3)o2)c1 ZINC000046914596 560879285 /nfs/dbraw/zinc/87/92/85/560879285.db2.gz KGYUDGGUGXGFOA-UHFFFAOYSA-N 0 2 414.418 3.680 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)nc(C)n1 ZINC000000790553 568478858 /nfs/dbraw/zinc/47/88/58/568478858.db2.gz MRQWHDCFPAVNDZ-UHFFFAOYSA-N 0 2 416.890 3.800 50 0 HHAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(Br)c3)c2)no1 ZINC000021701936 568741630 /nfs/dbraw/zinc/74/16/30/568741630.db2.gz VARARXQMCCCPFF-UHFFFAOYSA-N 0 2 400.279 3.670 50 0 HHAALN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1 ZINC000001062585 568766388 /nfs/dbraw/zinc/76/63/88/568766388.db2.gz YTGBKFXXDWLPFE-OIISXLGYSA-N 0 2 416.543 3.520 50 0 biogenic HHAALN O=C(NCc1cccnc1)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925577 568817322 /nfs/dbraw/zinc/81/73/22/568817322.db2.gz DIWCCHQTSRIXSZ-UHFFFAOYSA-N 0 2 414.556 3.638 50 0 HHAALN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)n1C1CC1 ZINC000012508442 568840137 /nfs/dbraw/zinc/84/01/37/568840137.db2.gz RDVFWNMZUXJDOL-UHFFFAOYSA-N 0 2 416.528 3.949 50 0 HHAALN O=S(=O)(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(F)c(F)c1F ZINC000031722870 568929840 /nfs/dbraw/zinc/92/98/40/568929840.db2.gz VRWKJLQHJFHOBS-UHFFFAOYSA-N 0 2 419.446 3.621 50 0 HHAALN O=S(=O)(Nc1cc(Cl)ccc1OC[C@@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000084343824 568946966 /nfs/dbraw/zinc/94/69/66/568946966.db2.gz CCKJVPHLASUXQC-AWEZNQCLSA-N 0 2 403.834 3.977 50 0 HHAALN O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cc(F)ccc1F ZINC000008107730 568974082 /nfs/dbraw/zinc/97/40/82/568974082.db2.gz HIRIBAZJWWTHJL-UHFFFAOYSA-N 0 2 404.442 3.751 50 0 HHAALN O=c1nc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)[nH]c2ccsc21 ZINC000012878655 569014027 /nfs/dbraw/zinc/01/40/27/569014027.db2.gz JHOVNOLDTULCPM-UHFFFAOYSA-N 0 2 418.503 3.976 50 0 HHAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2s1 ZINC000015862007 569015765 /nfs/dbraw/zinc/01/57/65/569015765.db2.gz NLHLTKUBKBMELH-UHFFFAOYSA-N 0 2 415.418 3.939 50 0 HHAALN CC(NCc1cccc(C)c1)=C1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O ZINC000006187991 569029664 /nfs/dbraw/zinc/02/96/64/569029664.db2.gz YMZMCHVGPIIWDT-GHRIWEEISA-N 0 2 417.387 3.660 50 0 HHAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C)[nH]c1=O ZINC000035378052 569034262 /nfs/dbraw/zinc/03/42/62/569034262.db2.gz DZMQBTLJOMJGFJ-UHFFFAOYSA-N 0 2 423.498 3.632 50 0 HHAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000035378046 569034319 /nfs/dbraw/zinc/03/43/19/569034319.db2.gz YEFXGBZBRDFDOH-UHFFFAOYSA-N 0 2 423.498 3.632 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O ZINC000064774698 569093277 /nfs/dbraw/zinc/09/32/77/569093277.db2.gz RZBABTUDYJEIII-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN COc1ccc(NS(=O)(=O)c2cc(-c3csc(C)n3)ccc2OC)c(OC)c1 ZINC000065060178 569163947 /nfs/dbraw/zinc/16/39/47/569163947.db2.gz DFOPPLMIWDBQFZ-UHFFFAOYSA-N 0 2 420.512 3.945 50 0 HHAALN CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)Nc2ccccc2OC)c1C ZINC000065194639 569192805 /nfs/dbraw/zinc/19/28/05/569192805.db2.gz FLNOPAXJUATNJL-UHFFFAOYSA-N 0 2 416.503 3.862 50 0 HHAALN OC(c1cccs1)=C1[C@@H](c2ccc(Cl)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170623511 569249768 /nfs/dbraw/zinc/24/97/68/569249768.db2.gz AKEUCVWDCLRVMV-ZOWXZIJZSA-N 0 2 420.865 3.670 50 0 HHAALN C[C@]12CCC(=O)N1[C@H](C(=O)O[C@H]1CCc3[nH]c4ccc(Cl)cc4c3C1)CS2 ZINC000252511649 569291758 /nfs/dbraw/zinc/29/17/58/569291758.db2.gz JARBTHBYXNVQEW-JTBRQZTESA-N 0 2 404.919 3.676 50 0 HHAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)Nc1ccc2oc(=O)ccc2c1 ZINC000012893877 569404672 /nfs/dbraw/zinc/40/46/72/569404672.db2.gz FSDNTBYEMLBSSP-UHFFFAOYSA-N 0 2 411.797 3.748 50 0 biogenic HHAALN COC(=O)c1cccc(S(=O)(=O)Nc2nnc(-c3ccccc3Cl)s2)c1C ZINC000079108536 569427904 /nfs/dbraw/zinc/42/79/04/569427904.db2.gz MWEJVKSUWGGTSF-UHFFFAOYSA-N 0 2 423.903 3.754 50 0 HHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc2c(c1)OCO2 ZINC000009002297 571209792 /nfs/dbraw/zinc/20/97/92/571209792.db2.gz YJGRDJGGHIZFJA-UHFFFAOYSA-N 0 2 405.453 3.608 50 0 HHAALN COc1cc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc(OC)c1OC ZINC000009228230 571239415 /nfs/dbraw/zinc/23/94/15/571239415.db2.gz BSPZFJVMQAXHRY-UHFFFAOYSA-N 0 2 410.473 3.538 50 0 HHAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccccc1 ZINC000009828520 571286777 /nfs/dbraw/zinc/28/67/77/571286777.db2.gz LPCMLZYSJNPYRP-UHFFFAOYSA-N 0 2 407.904 3.779 50 0 HHAALN CCOc1ccc(OCC)c(S(=O)(=O)Nc2cnc(Oc3ccccc3)nc2)c1 ZINC000077101358 571311622 /nfs/dbraw/zinc/31/16/22/571311622.db2.gz YGXFMBFHPRJDLJ-UHFFFAOYSA-N 0 2 415.471 3.867 50 0 HHAALN O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1cccs1 ZINC000005144827 132303258 /nfs/dbraw/zinc/30/32/58/132303258.db2.gz QXHFTVQNSFAVAF-UHFFFAOYSA-N 0 2 400.529 3.996 50 0 HHAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000044803214 519701996 /nfs/dbraw/zinc/70/19/96/519701996.db2.gz WPCSLNOQYYKHGR-ZDUSSCGKSA-N 0 2 423.498 3.630 50 0 HHAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccccc1)C2 ZINC000032074824 523019684 /nfs/dbraw/zinc/01/96/84/523019684.db2.gz RGAGGUDFBWGGJZ-UHFFFAOYSA-N 0 2 402.410 3.701 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)nc(C)n1 ZINC000000780116 557078194 /nfs/dbraw/zinc/07/81/94/557078194.db2.gz NCDYDFMITDCUDD-UHFFFAOYSA-N 0 2 422.466 3.893 50 0 HHAALN CS[C@@]1(c2ccccc2)C(N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccccc1 ZINC000001000264 557139509 /nfs/dbraw/zinc/13/95/09/557139509.db2.gz SURNWCGVAUALRH-RDPSFJRHSA-N 0 2 414.486 3.914 50 0 HHAALN O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001054078 557160977 /nfs/dbraw/zinc/16/09/77/557160977.db2.gz JRSDGEBCMDJFKY-UHFFFAOYSA-N 0 2 407.904 3.779 50 0 HHAALN O=C(/C=C/c1ccco1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000001217577 557246906 /nfs/dbraw/zinc/24/69/06/557246906.db2.gz HRSNSYSPJXYPNC-FMIVXFBMSA-N 0 2 420.450 3.676 50 0 HHAALN O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002989617 557437470 /nfs/dbraw/zinc/43/74/70/557437470.db2.gz PYFQQYHMRPMHCN-UHFFFAOYSA-N 0 2 407.904 3.779 50 0 HHAALN O=C(CCc1nnc(-c2ccc(OCC3CCC3)cc2)[nH]c1=O)NC1CCCCC1 ZINC000034764003 557461371 /nfs/dbraw/zinc/46/13/71/557461371.db2.gz ALKPMJQPTSSQTJ-UHFFFAOYSA-N 0 2 410.518 3.805 50 0 HHAALN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C ZINC000003561071 557493251 /nfs/dbraw/zinc/49/32/51/557493251.db2.gz WCQVQFVJPVEZTK-UHFFFAOYSA-N 0 2 417.512 3.578 50 0 HHAALN O=C1N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000004195048 557527632 /nfs/dbraw/zinc/52/76/32/557527632.db2.gz WKBREAHLDIKPDY-LALPHHSUSA-N 0 2 404.797 3.505 50 0 HHAALN CCn1ccc(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)n1 ZINC000002779270 557761515 /nfs/dbraw/zinc/76/15/15/557761515.db2.gz BSPJWSPNHIYQLP-CYBMUJFWSA-N 0 2 413.547 3.518 50 0 HHAALN Cc1ccccc1Cn1cc(NS(=O)(=O)c2ccc(Br)s2)cn1 ZINC000002780387 557761670 /nfs/dbraw/zinc/76/16/70/557761670.db2.gz IYTRMQNTRZKLHE-UHFFFAOYSA-N 0 2 412.334 3.865 50 0 HHAALN COc1ccc(C2=NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000013164471 558524975 /nfs/dbraw/zinc/52/49/75/558524975.db2.gz INWQAFUWIMXJTL-HNNXBMFYSA-N 0 2 419.300 3.875 50 0 HHAALN O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015269459 558729977 /nfs/dbraw/zinc/72/99/77/558729977.db2.gz ITQQIKMJYQFEHL-UHFFFAOYSA-N 0 2 416.480 3.572 50 0 HHAALN COc1cccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c1 ZINC000016777174 558806356 /nfs/dbraw/zinc/80/63/56/558806356.db2.gz SXKKLWCLSGHMDX-UHFFFAOYSA-N 0 2 416.890 3.561 50 0 HHAALN CCOc1ccc(S(=O)(=O)Nc2ccc([N@@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007390 558827581 /nfs/dbraw/zinc/82/75/81/558827581.db2.gz ANULMQNKTPIQAF-OAHLLOKOSA-N 0 2 418.515 3.821 50 0 HHAALN CCOc1ccc(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007390 558827583 /nfs/dbraw/zinc/82/75/83/558827583.db2.gz ANULMQNKTPIQAF-OAHLLOKOSA-N 0 2 418.515 3.821 50 0 HHAALN CCOC(=O)C[C@@H](c1cc2c(c(Cl)c1)OCO2)c1c(=O)[nH]c2ccccc2c1O ZINC000072325920 558862624 /nfs/dbraw/zinc/86/26/24/558862624.db2.gz HDFGZKULBIFXOH-ZDUSSCGKSA-N 0 2 415.829 3.701 50 0 biogenic HHAALN O=S(=O)(Nc1nc2ccccc2nc1-n1cnc2ccccc21)c1ccccc1 ZINC000000754181 560725609 /nfs/dbraw/zinc/72/56/09/560725609.db2.gz BLSBPWWNKAYWNP-UHFFFAOYSA-N 0 2 401.451 3.770 50 0 HHAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O ZINC000101199863 560789182 /nfs/dbraw/zinc/78/91/82/560789182.db2.gz PSVUSZSIKGCSDQ-WBVHZDCISA-N 0 2 405.237 3.603 50 0 HHAALN COc1cccc(NCc2nn3c(nc(C)c(Cc4ccc(Cl)cc4)c3=O)[nH]2)c1 ZINC000101803122 560802282 /nfs/dbraw/zinc/80/22/82/560802282.db2.gz SFPABIVLALKDCL-UHFFFAOYSA-N 0 2 409.877 3.591 50 0 HHAALN COc1ccc(C2=C3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3N(c3ccccc3)N2)cc1 ZINC000103518510 560842806 /nfs/dbraw/zinc/84/28/06/560842806.db2.gz LDLNTYIVGRZWTB-JTHBVZDNSA-N 0 2 411.461 3.786 50 0 HHAALN Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NCCC(C)C ZINC000012323130 568471273 /nfs/dbraw/zinc/47/12/73/568471273.db2.gz HPVWSTGXDJMCAG-UHFFFAOYSA-N 0 2 401.941 3.682 50 0 HHAALN CCc1cccc(NS(=O)(=O)c2c(C)nc3sc4cc(C)ccc4n3c2=O)c1 ZINC000021883990 568758227 /nfs/dbraw/zinc/75/82/27/568758227.db2.gz ZDIMKVKCEFGDEB-UHFFFAOYSA-N 0 2 413.524 3.889 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@H]3c3ccccc3)cc2)nc(C)n1 ZINC000001088115 568768977 /nfs/dbraw/zinc/76/89/77/568768977.db2.gz FNVFSMBZIPQTMP-PMACEKPBSA-N 0 2 422.510 3.636 50 0 HHAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2nc(N3CCCC3)sc2c1 ZINC000012652284 568906616 /nfs/dbraw/zinc/90/66/16/568906616.db2.gz GSJDGDJFHKFPNM-UHFFFAOYSA-N 0 2 423.541 3.545 50 0 HHAALN CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1c(Cl)cccc1Cl ZINC000006235189 569033934 /nfs/dbraw/zinc/03/39/34/569033934.db2.gz AARGVGQXACWVNT-UHFFFAOYSA-N 0 2 420.343 3.938 50 0 HHAALN COc1ccc(OCCS(=O)(=O)Nc2cc(C(F)(F)F)ccc2OC)cc1 ZINC000070878494 569048758 /nfs/dbraw/zinc/04/87/58/569048758.db2.gz AGUREELBFOUVOJ-UHFFFAOYSA-N 0 2 405.394 3.543 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000064774700 569093355 /nfs/dbraw/zinc/09/33/55/569093355.db2.gz QLWBVYWYRDRSBP-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2ccno2)cc1 ZINC000064845092 569107951 /nfs/dbraw/zinc/10/79/51/569107951.db2.gz SHURQUMXJOPJPL-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN O=C(Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)s1)N1CCCC1 ZINC000064919670 569120981 /nfs/dbraw/zinc/12/09/81/569120981.db2.gz RASAAYCZPMZJPK-UHFFFAOYSA-N 0 2 402.900 3.506 50 0 HHAALN COc1cc(NS(=O)(=O)c2c(C(C)C)nc3sc(C(C)C)nn32)cc(OC)c1 ZINC000065184038 569191111 /nfs/dbraw/zinc/19/11/11/569191111.db2.gz LYENQUISANVUKP-UHFFFAOYSA-N 0 2 424.548 3.856 50 0 HHAALN CCc1nn2c(nc(C)c2S(=O)(=O)Nc2ccc(Br)cc2C)s1 ZINC000065183719 569191126 /nfs/dbraw/zinc/19/11/26/569191126.db2.gz LXUSDBSPBQGVCY-UHFFFAOYSA-N 0 2 415.338 3.533 50 0 HHAALN Cc1ccc(C)c(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)c1 ZINC000065196278 569194619 /nfs/dbraw/zinc/19/46/19/569194619.db2.gz JFJMIXLSIBUPKQ-UHFFFAOYSA-N 0 2 404.557 3.851 50 0 HHAALN O=C(Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1)NCc1cccs1 ZINC000013850323 569258046 /nfs/dbraw/zinc/25/80/46/569258046.db2.gz HJYXOYHNAIOOQY-UHFFFAOYSA-N 0 2 404.488 3.547 50 0 HHAALN COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccccc2F)cc1OC ZINC000027531261 569366713 /nfs/dbraw/zinc/36/67/13/569366713.db2.gz NZQRCPJSUJIPOR-UHFFFAOYSA-N 0 2 419.412 3.604 50 0 HHAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)c2)no1 ZINC000013346278 569410675 /nfs/dbraw/zinc/41/06/75/569410675.db2.gz YXGCEGTUGVUPCV-UHFFFAOYSA-N 0 2 405.379 3.806 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(CC)c3)s2)on1 ZINC000009688917 571280227 /nfs/dbraw/zinc/28/02/27/571280227.db2.gz OYKJDHVEBCKISJ-UHFFFAOYSA-N 0 2 406.485 3.943 50 0 HHAALN Cc1csc(NS(=O)(=O)c2cc(Br)ccc2Br)n1 ZINC000028248587 571309600 /nfs/dbraw/zinc/30/96/00/571309600.db2.gz JNCVUROODLPAJK-UHFFFAOYSA-N 0 2 412.128 3.777 50 0 HHAALN Cc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(=O)[O-])C(=O)c2ccc(F)cc2)CC1 ZINC000003324919 132264609 /nfs/dbraw/zinc/26/46/09/132264609.db2.gz ZLJOCBUAPFWSHJ-LJQANCHMSA-N 0 2 404.869 3.636 50 0 HHAALN CC(=O)c1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000031940341 518431427 /nfs/dbraw/zinc/43/14/27/518431427.db2.gz BGWXCAOIKNXYEJ-UHFFFAOYSA-N 0 2 414.508 3.933 50 0 HHAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C)c2)sc2c1CCCC2 ZINC000000639839 557032072 /nfs/dbraw/zinc/03/20/72/557032072.db2.gz OOMLWNUUSZDRIR-UHFFFAOYSA-N 0 2 409.529 3.921 50 0 HHAALN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(NC(C)=O)cc1)CCCCC2 ZINC000000994999 557137342 /nfs/dbraw/zinc/13/73/42/557137342.db2.gz VLJITGIQYXRWSR-UHFFFAOYSA-N 0 2 422.528 3.563 50 0 HHAALN O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002133826 557316941 /nfs/dbraw/zinc/31/69/41/557316941.db2.gz WIWYOTOFFSELEA-UHFFFAOYSA-N 0 2 408.505 3.892 50 0 HHAALN CCCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)cc1 ZINC000034763788 557461140 /nfs/dbraw/zinc/46/11/40/557461140.db2.gz FEWLEAOSIORXSA-MRXNPFEDSA-N 0 2 406.486 3.843 50 0 HHAALN Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004411694 557552734 /nfs/dbraw/zinc/55/27/34/557552734.db2.gz ZVDIEVXFWAWPDC-CQSZACIVSA-N 0 2 417.512 3.658 50 0 HHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2OC)cc1 ZINC000004660788 557577671 /nfs/dbraw/zinc/57/76/71/557577671.db2.gz LJQWUXBYJGSGPP-UHFFFAOYSA-N 0 2 404.271 3.980 50 0 HHAALN CCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004970371 557618475 /nfs/dbraw/zinc/61/84/75/557618475.db2.gz KGDGSPSPOAXYNL-UHFFFAOYSA-N 0 2 417.512 3.985 50 0 HHAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1CCOCC1)S2 ZINC000022854296 557840341 /nfs/dbraw/zinc/84/03/41/557840341.db2.gz VZRJYVKCLZGNOA-CQSZACIVSA-N 0 2 413.330 3.787 50 0 HHAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)C1c2ccccc2Oc2ccccc21 ZINC000010720921 558427790 /nfs/dbraw/zinc/42/77/90/558427790.db2.gz BYEDNUHVNQOUMI-UHFFFAOYSA-N 0 2 403.463 3.881 50 0 HHAALN CCOc1ccc(COc2cccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)c2)cc1OCC ZINC000013961499 558609325 /nfs/dbraw/zinc/60/93/25/558609325.db2.gz XRVAGDXCLQTBOR-XLIONFOSSA-N 0 2 403.500 3.851 50 0 HHAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000016012182 558766521 /nfs/dbraw/zinc/76/65/21/558766521.db2.gz VVIUAAGTRIKSQP-NVXWUHKLSA-N 0 2 405.237 3.603 50 0 HHAALN CCCC[N@H+](C)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)c(C(=O)[O-])c1 ZINC000033007388 558827487 /nfs/dbraw/zinc/82/74/87/558827487.db2.gz YAAVXQIHGXEAHC-UHFFFAOYSA-N 0 2 406.504 3.821 50 0 HHAALN CCCC[N@@H+](C)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)c(C(=O)[O-])c1 ZINC000033007388 558827488 /nfs/dbraw/zinc/82/74/88/558827488.db2.gz YAAVXQIHGXEAHC-UHFFFAOYSA-N 0 2 406.504 3.821 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O ZINC000100134605 559130265 /nfs/dbraw/zinc/13/02/65/559130265.db2.gz NXEHVCLUAICJTR-HNNXBMFYSA-N 0 2 418.478 3.852 50 0 HHAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000014250686 559162287 /nfs/dbraw/zinc/16/22/87/559162287.db2.gz MRSKWIMSXBIDNG-UHFFFAOYSA-N 0 2 404.923 3.979 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3ccc(C)c(F)c3)cs2)cc1 ZINC000011693258 559187523 /nfs/dbraw/zinc/18/75/23/559187523.db2.gz CCNJWBWVKSACJM-UHFFFAOYSA-N 0 2 421.475 3.652 50 0 HHAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1cc(F)ccc1F ZINC000005144783 559252391 /nfs/dbraw/zinc/25/23/91/559252391.db2.gz IGSHXDWYVNUWGF-UHFFFAOYSA-N 0 2 416.453 3.823 50 0 HHAALN CCOc1ccccc1NCc1nn2c(nc(C)c(Cc3ccc(Cl)cc3)c2=O)[nH]1 ZINC000101803155 560802268 /nfs/dbraw/zinc/80/22/68/560802268.db2.gz MGIMWIRFDWDTKH-UHFFFAOYSA-N 0 2 423.904 3.981 50 0 HHAALN O=C(Nc1nnc(C(F)F)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000048365131 568441721 /nfs/dbraw/zinc/44/17/21/568441721.db2.gz QZQVSJQIMXAFQF-UHFFFAOYSA-N 0 2 416.456 3.590 50 0 HHAALN Cc1cccc(OCc2ccc(C(=O)Nn3c(=O)c4ccccc4[nH]c3=S)o2)c1 ZINC000002793124 568810372 /nfs/dbraw/zinc/81/03/72/568810372.db2.gz YPFFGHRVUIILMT-UHFFFAOYSA-N 0 2 407.451 3.550 50 0 HHAALN O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc2c(nc3ccccn3c2=O)s1 ZINC000012600308 568869878 /nfs/dbraw/zinc/86/98/78/568869878.db2.gz RFRCTJKBYYZMQZ-UHFFFAOYSA-N 0 2 411.311 3.857 50 0 HHAALN O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)[nH]c(=S)n(C[C@@H]1CCCO1)c2=O ZINC000003631952 568921295 /nfs/dbraw/zinc/92/12/95/568921295.db2.gz FJNAVENYDSQPHM-SFHVURJKSA-N 0 2 421.522 3.979 50 0 HHAALN O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000003631949 568921362 /nfs/dbraw/zinc/92/13/62/568921362.db2.gz FJNAVENYDSQPHM-GOSISDBHSA-N 0 2 421.522 3.979 50 0 HHAALN O=S(=O)(Nc1cc(Cl)ccc1OC[C@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000084343827 568946911 /nfs/dbraw/zinc/94/69/11/568946911.db2.gz CCKJVPHLASUXQC-CQSZACIVSA-N 0 2 403.834 3.977 50 0 HHAALN CN1C(=O)N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162543 568947516 /nfs/dbraw/zinc/94/75/16/568947516.db2.gz OUQNHAQKSAJYBY-IOASZLSFSA-N 0 2 418.824 3.848 50 0 HHAALN CN1C(=O)N[C@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162484 568947564 /nfs/dbraw/zinc/94/75/64/568947564.db2.gz HKYOQLBETOAUGB-ZENOOKHLSA-N 0 2 418.824 3.848 50 0 HHAALN Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1Cl ZINC000004317394 568962700 /nfs/dbraw/zinc/96/27/00/568962700.db2.gz TWAYOUIQFNQYEJ-UHFFFAOYSA-N 0 2 400.891 3.861 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)C2CC2)ccc1Cl ZINC000008183765 568980029 /nfs/dbraw/zinc/98/00/29/568980029.db2.gz ZXXQJRQAIUJWEN-LBPRGKRZSA-N 0 2 408.907 3.678 50 0 HHAALN CCOc1ccc(C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1OC ZINC000008186409 568980534 /nfs/dbraw/zinc/98/05/34/568980534.db2.gz JCXPOJGZPNUXGN-QGZVFWFLSA-N 0 2 402.447 3.650 50 0 HHAALN COC(=O)c1c(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c2ccc(C)cc2c1=O ZINC000015731502 568982071 /nfs/dbraw/zinc/98/20/71/568982071.db2.gz IPMYGLFPDQXQDI-UHFFFAOYSA-N 0 2 410.495 3.971 50 0 HHAALN COc1ccc(O)c(C(=O)c2cc(S)c3nc4sc(C)c(C)c4c(=O)n3c2)c1 ZINC000006084315 568996964 /nfs/dbraw/zinc/99/69/64/568996964.db2.gz CNQWQSKDNFEPPO-UHFFFAOYSA-N 0 2 412.492 3.760 50 0 HHAALN COc1cc(NC(=O)C2CCC2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862140 569015799 /nfs/dbraw/zinc/01/57/99/569015799.db2.gz MYAZRZXEEPRACK-UHFFFAOYSA-N 0 2 417.512 3.844 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3csc(C)n3)ccc2OC)c1 ZINC000065060199 569163979 /nfs/dbraw/zinc/16/39/79/569163979.db2.gz ZJBPQYVOFOEKRA-UHFFFAOYSA-N 0 2 420.512 3.945 50 0 HHAALN COC(=O)c1c(SCC(=O)Nc2c(C)cc(C)cc2C)[nH]c2ccccc2c1=O ZINC000006974085 569193017 /nfs/dbraw/zinc/19/30/17/569193017.db2.gz CLUFNVUBYLMRAO-UHFFFAOYSA-N 0 2 410.495 3.971 50 0 HHAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(Br)cc1 ZINC000036623933 569212676 /nfs/dbraw/zinc/21/26/76/569212676.db2.gz BJTLMAOICKYRIN-DOTOQJQBSA-N 0 2 424.316 3.825 50 0 HHAALN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(Br)cc1 ZINC000036623935 569212767 /nfs/dbraw/zinc/21/27/67/569212767.db2.gz BJTLMAOICKYRIN-RDJZCZTQSA-N 0 2 424.316 3.825 50 0 HHAALN Cc1cccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)c1 ZINC000016848472 569265385 /nfs/dbraw/zinc/26/53/85/569265385.db2.gz ROKDEUBHDRLFDP-UHFFFAOYSA-N 0 2 419.503 3.963 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@@H]2CCCO2)cc1C ZINC000017209623 569276618 /nfs/dbraw/zinc/27/66/18/569276618.db2.gz GBENRUIRBWTFMI-INIZCTEOSA-N 0 2 412.515 3.638 50 0 HHAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1ccc3c(c1)OCCO3)CC(=O)O2 ZINC000253414784 569366983 /nfs/dbraw/zinc/36/69/83/569366983.db2.gz YPCUHKRTFFNWKI-QGZVFWFLSA-N 0 2 402.402 3.835 50 0 biogenic HHAALN CCOc1nc2ccccc2nc1NS(=O)(=O)c1ccc(-n2nc(C)cc2C)cc1 ZINC000002335866 569375980 /nfs/dbraw/zinc/37/59/80/569375980.db2.gz FCFWTTXEGMXADH-UHFFFAOYSA-N 0 2 423.498 3.632 50 0 HHAALN CCCNC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000013349068 569410986 /nfs/dbraw/zinc/41/09/86/569410986.db2.gz DFRYPBXWCHFQRT-UHFFFAOYSA-N 0 2 404.517 3.937 50 0 HHAALN CCOc1ccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1 ZINC000013348719 569411041 /nfs/dbraw/zinc/41/10/41/569411041.db2.gz AWIZKDIBIPALPV-UHFFFAOYSA-N 0 2 406.489 3.711 50 0 HHAALN COc1ccc(C)cc1NC(=O)Nc1ccc2nc(NS(C)(=O)=O)sc2c1 ZINC000013348816 569411094 /nfs/dbraw/zinc/41/10/94/569411094.db2.gz WHKAFXGRZYYTGQ-UHFFFAOYSA-N 0 2 406.489 3.629 50 0 HHAALN COc1cc(NC(=O)NC(C)C)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349532 569411117 /nfs/dbraw/zinc/41/11/17/569411117.db2.gz VLFDBCMFJOOMTJ-UHFFFAOYSA-N 0 2 420.516 3.636 50 0 HHAALN Cc1nn(-c2ccccc2)c2c1cc1c(=O)[nH]c(=O)nc-1n2-c1ccc(C)c(Cl)c1 ZINC000008595160 571087486 /nfs/dbraw/zinc/08/74/86/571087486.db2.gz JGLLANICNBBEBK-UHFFFAOYSA-N 0 2 417.856 3.635 50 0 HHAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c(OC)c1 ZINC000045961705 524686746 /nfs/dbraw/zinc/68/67/46/524686746.db2.gz XOURCBNAFKRFGP-UHFFFAOYSA-N 0 2 424.544 3.582 50 0 HHAALN O=S(=O)(Nc1cccc(C2OCCCO2)c1)c1ccc(Br)s1 ZINC000000643477 557034054 /nfs/dbraw/zinc/03/40/54/557034054.db2.gz HSRFLHKCBPHEOD-UHFFFAOYSA-N 0 2 404.307 3.747 50 0 HHAALN CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000755022 557076572 /nfs/dbraw/zinc/07/65/72/557076572.db2.gz AQOWVFPEQRDLFG-UHFFFAOYSA-N 0 2 403.485 3.595 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccs1 ZINC000001113976 557185756 /nfs/dbraw/zinc/18/57/56/557185756.db2.gz XRVYLMULVVFHHA-UHFFFAOYSA-N 0 2 410.480 3.744 50 0 HHAALN Cc1cccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)c1 ZINC000034768719 557463372 /nfs/dbraw/zinc/46/33/72/557463372.db2.gz RDMMOYBQVOGEMA-UHFFFAOYSA-N 0 2 416.403 3.820 50 0 HHAALN O=C(Nc1ccccc1O)c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000003635605 557495666 /nfs/dbraw/zinc/49/56/66/557495666.db2.gz VFPIDGYYGNFYMH-UHFFFAOYSA-N 0 2 419.462 3.994 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)no1 ZINC000004749188 557592467 /nfs/dbraw/zinc/59/24/67/557592467.db2.gz GZTPJBLUAHKPSD-UHFFFAOYSA-N 0 2 403.485 3.515 50 0 HHAALN CCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 ZINC000007361571 557739745 /nfs/dbraw/zinc/73/97/45/557739745.db2.gz XPTXDLYSIPKPNP-UHFFFAOYSA-N 0 2 415.471 3.825 50 0 HHAALN O=S(=O)(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(F)cc1 ZINC000002777848 557761036 /nfs/dbraw/zinc/76/10/36/557761036.db2.gz AAYAKVAETLSOON-UHFFFAOYSA-N 0 2 401.250 3.573 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2C)cc1 ZINC000009238988 557832212 /nfs/dbraw/zinc/83/22/12/557832212.db2.gz LTMSSVQDQSZYPU-OALUTQOASA-N 0 2 409.515 3.691 50 0 HHAALN COc1cc(OC)cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)c1 ZINC000023194570 558542116 /nfs/dbraw/zinc/54/21/16/558542116.db2.gz XGGBZQNFQLFRGQ-UHFFFAOYSA-N 0 2 418.496 3.818 50 0 HHAALN O=C(Nc1cccnc1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013571292 558542077 /nfs/dbraw/zinc/54/20/77/558542077.db2.gz RHAGJGSZHPKTBK-UHFFFAOYSA-N 0 2 410.480 3.744 50 0 HHAALN CCOc1ccc(COc2cccc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)c2)cc1OCC ZINC000013961500 558609301 /nfs/dbraw/zinc/60/93/01/558609301.db2.gz XRVAGDXCLQTBOR-FXAWDEMLSA-N 0 2 403.500 3.851 50 0 HHAALN Cc1nc(Cc2ccccc2)sc1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000030563178 558732907 /nfs/dbraw/zinc/73/29/07/558732907.db2.gz NAMIQOQXQHCXRV-UHFFFAOYSA-N 0 2 410.524 3.613 50 0 HHAALN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1CSc1nc2ccccc2o1 ZINC000004577206 558752067 /nfs/dbraw/zinc/75/20/67/558752067.db2.gz HHJMIFAGHMJTAL-YOEHRIQHSA-N 0 2 402.497 3.917 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCC[C@H]2C)ccc1F ZINC000015797331 558753719 /nfs/dbraw/zinc/75/37/19/558753719.db2.gz DJGKXTBGNPPUMA-RHSMWYFYSA-N 0 2 420.506 3.944 50 0 HHAALN COC(=O)c1sc(Cl)cc1S(=O)(=O)Nc1cccc(Br)c1 ZINC000049547793 558850006 /nfs/dbraw/zinc/85/00/06/558850006.db2.gz HVFYBVFFVDNSHQ-UHFFFAOYSA-N 0 2 410.698 3.751 50 0 HHAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2F)c1 ZINC000065363356 558974348 /nfs/dbraw/zinc/97/43/48/558974348.db2.gz HCCZIORMSQHRKC-UHFFFAOYSA-N 0 2 413.474 3.568 50 0 HHAALN COc1cccc(OC)c1C(=O)Nn1c(-c2cccc(C)c2)nc2ccccc2c1=O ZINC000005199311 559292435 /nfs/dbraw/zinc/29/24/35/559292435.db2.gz MJPQSKPXUVOHBM-UHFFFAOYSA-N 0 2 415.449 3.773 50 0 HHAALN O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1 ZINC000003243391 560188922 /nfs/dbraw/zinc/18/89/22/560188922.db2.gz LZWUNZRMANFRAO-UHFFFAOYSA-N 0 2 405.341 3.861 50 0 in-vitro HHAALN COc1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCCCC1=O ZINC000005329945 560565693 /nfs/dbraw/zinc/56/56/93/560565693.db2.gz FLNPEBCBRNGZOU-UHFFFAOYSA-N 0 2 400.909 3.728 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)s1 ZINC000008977193 560640455 /nfs/dbraw/zinc/64/04/55/560640455.db2.gz RKNADFKQSAXYQT-UHFFFAOYSA-N 0 2 402.497 3.649 50 0 HHAALN CCn1nc(C)c(S(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1C ZINC000206893207 560749023 /nfs/dbraw/zinc/74/90/23/560749023.db2.gz XJUZEZZCGGTFKW-UHFFFAOYSA-N 0 2 401.517 3.697 50 0 HHAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1-c1cn2ccsc2n1 ZINC000206908237 560749241 /nfs/dbraw/zinc/74/92/41/560749241.db2.gz RWPWXQVFMUSUKO-UHFFFAOYSA-N 0 2 419.509 3.712 50 0 HHAALN COc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)c(OC)c1 ZINC000101833281 560803157 /nfs/dbraw/zinc/80/31/57/560803157.db2.gz VLZVDGOCWRRREM-UHFFFAOYSA-N 0 2 416.503 3.548 50 0 HHAALN CCn1c(=O)c2ccc(C(=O)N3CCC(n4c(C)ccc4C)CC3)cc2[nH]c1=S ZINC000103469561 560842541 /nfs/dbraw/zinc/84/25/41/560842541.db2.gz UPFVDZKNXLTQBC-UHFFFAOYSA-N 0 2 410.543 3.601 50 0 HHAALN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(Cl)s1 ZINC000005684009 568453628 /nfs/dbraw/zinc/45/36/28/568453628.db2.gz WQWHEYJPALUSSM-UHFFFAOYSA-N 0 2 414.892 3.869 50 0 HHAALN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)[nH]c2=O)cc1 ZINC000024747977 568460926 /nfs/dbraw/zinc/46/09/26/568460926.db2.gz MPVLWEICZTTZDD-UHFFFAOYSA-N 0 2 420.853 3.776 50 0 HHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)c3ccccc3)cc2)s1 ZINC000000792432 568481119 /nfs/dbraw/zinc/48/11/19/568481119.db2.gz FIRRTEALCOFVAI-ZDUSSCGKSA-N 0 2 416.528 3.644 50 0 HHAALN COCOc1ccc(Cl)cc1S(=O)(=O)Nc1cnc(Br)c(C)c1 ZINC000225400343 568634179 /nfs/dbraw/zinc/63/41/79/568634179.db2.gz BFYPPGXGGAFCGK-UHFFFAOYSA-N 0 2 421.700 3.589 50 0 HHAALN Cc1ccc(OCCSc2nc(O)c(Cc3ccccc3F)c(=O)[nH]2)cc1C ZINC000096564809 568760851 /nfs/dbraw/zinc/76/08/51/568760851.db2.gz UEWBIOJZKAJICU-UHFFFAOYSA-N 0 2 400.475 3.993 50 0 HHAALN COc1ccc(NC(=O)CCc2nnc(-c3ccc(OCC(C)C)cc3)[nH]c2=O)cc1 ZINC000034763906 568825607 /nfs/dbraw/zinc/82/56/07/568825607.db2.gz JIGKHNJTTGNSGK-UHFFFAOYSA-N 0 2 422.485 3.859 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3Cl)cc2)no1 ZINC000003225436 568864135 /nfs/dbraw/zinc/86/41/35/568864135.db2.gz WQIXJMAIHMBUAH-UHFFFAOYSA-N 0 2 409.826 3.829 50 0 HHAALN CC(NCc1cccc(C)c1)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407354 568928345 /nfs/dbraw/zinc/92/83/45/568928345.db2.gz QTDWKTPZZMWTBK-SFQUDFHCSA-N 0 2 418.280 3.948 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)C2CC2)ccc1Cl ZINC000008183768 568980133 /nfs/dbraw/zinc/98/01/33/568980133.db2.gz ZXXQJRQAIUJWEN-GFCCVEGCSA-N 0 2 408.907 3.678 50 0 HHAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1OC ZINC000035405454 569035884 /nfs/dbraw/zinc/03/58/84/569035884.db2.gz OSNHNUWXXZHHIX-UHFFFAOYSA-N 0 2 424.544 3.582 50 0 HHAALN CN(C)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2OC(F)F)c1 ZINC000089323083 569058507 /nfs/dbraw/zinc/05/85/07/569058507.db2.gz JHEKMYKGAKHXNS-UHFFFAOYSA-N 0 2 421.263 3.917 50 0 HHAALN CCC(=O)Nc1ccccc1-c1nnc(SCc2ccc(C(=O)OC)cc2)[nH]c1=O ZINC000064774708 569093416 /nfs/dbraw/zinc/09/34/16/569093416.db2.gz YOQHNXWTUCJIAE-UHFFFAOYSA-N 0 2 424.482 3.672 50 0 HHAALN CCc1nnc(-c2c(C)c(S(=O)(=O)Nc3cc(Cl)ccc3OC)c(C)n2C)o1 ZINC000065186518 569192136 /nfs/dbraw/zinc/19/21/36/569192136.db2.gz UICZUINVKYLJSH-UHFFFAOYSA-N 0 2 424.910 3.717 50 0 HHAALN O=C(Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1)NCc1cccs1 ZINC000013850319 569258065 /nfs/dbraw/zinc/25/80/65/569258065.db2.gz JAKPSMROKBTTLH-UHFFFAOYSA-N 0 2 422.478 3.686 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1 ZINC000017209437 569276637 /nfs/dbraw/zinc/27/66/37/569276637.db2.gz WNTNFZZRTYRHRU-UHFFFAOYSA-N 0 2 410.455 3.644 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3C)s2)on1 ZINC000009688974 571280257 /nfs/dbraw/zinc/28/02/57/571280257.db2.gz PXJPLZUBGMMRTK-UHFFFAOYSA-N 0 2 410.448 3.828 50 0 HHAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccccc1Cl ZINC000013689801 571306695 /nfs/dbraw/zinc/30/66/95/571306695.db2.gz AVXXMVAXDZJJEE-UHFFFAOYSA-N 0 2 407.904 3.779 50 0 HHAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1 ZINC000007055020 571309133 /nfs/dbraw/zinc/30/91/33/571309133.db2.gz RMBTWUTXAPEJBM-UHFFFAOYSA-N 0 2 406.485 3.657 50 0 HHAALN CS(=O)(=O)Nc1nc2ccc(C(=O)Nc3nc4ccccc4s3)cc2s1 ZINC000013688527 571309958 /nfs/dbraw/zinc/30/99/58/571309958.db2.gz RHMLBRADVFFJIC-UHFFFAOYSA-N 0 2 404.498 3.530 50 0 HHAALN CC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005739794 533417989 /nfs/dbraw/zinc/41/79/89/533417989.db2.gz QFYQCKDEDAHDJB-VBKFSLOCSA-N 0 2 403.360 3.983 50 0 HHAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OC ZINC000004385835 132276221 /nfs/dbraw/zinc/27/62/21/132276221.db2.gz QRAQIWOYCMKYJB-UHFFFAOYSA-N 0 2 420.893 3.894 50 0 HHAALN C[C@@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)C1CC1 ZINC000032778466 525126409 /nfs/dbraw/zinc/12/64/09/525126409.db2.gz FWXVFSWDXYMXCJ-ZCFIWIBFSA-N 0 2 405.332 3.619 50 0 HHAALN CC[C@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=O ZINC000034762975 557460361 /nfs/dbraw/zinc/46/03/61/557460361.db2.gz KTVDQASNQHFHHX-HNNXBMFYSA-N 0 2 424.476 3.810 50 0 HHAALN CC(C)COc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034765546 557462139 /nfs/dbraw/zinc/46/21/39/557462139.db2.gz LZSYMXADYCAGOD-UHFFFAOYSA-N 0 2 420.513 3.571 50 0 HHAALN COCCn1c(=O)c2ccc(C(=O)N3CC=C(c4ccccc4)CC3)cc2[nH]c1=S ZINC000003043845 557787050 /nfs/dbraw/zinc/78/70/50/557787050.db2.gz IUNMEJCMIKNCJV-UHFFFAOYSA-N 0 2 421.522 3.635 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2)cc1 ZINC000009238978 557832151 /nfs/dbraw/zinc/83/21/51/557832151.db2.gz MSTOGTUWDAPIDG-RBUKOAKNSA-N 0 2 409.515 3.691 50 0 HHAALN CCOc1ccc(COc2ccc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2)cc1OCC ZINC000013961496 558609160 /nfs/dbraw/zinc/60/91/60/558609160.db2.gz PROCNAZBPOOCPM-FXAWDEMLSA-N 0 2 403.500 3.851 50 0 HHAALN Cc1cc(S(=O)(=O)Nc2ccccc2S(=O)(=O)Nc2ccccc2)c(C)s1 ZINC000024756047 558610408 /nfs/dbraw/zinc/61/04/08/558610408.db2.gz LEEHEGVJHCSHEO-UHFFFAOYSA-N 0 2 422.553 3.967 50 0 HHAALN COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)sc2c1CCCC2 ZINC000018204315 558833413 /nfs/dbraw/zinc/83/34/13/558833413.db2.gz OUERDVOUECJYLU-UHFFFAOYSA-N 0 2 415.920 3.876 50 0 HHAALN CCCNC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000011695884 559189074 /nfs/dbraw/zinc/18/90/74/559189074.db2.gz XSKLKOPUZCBNQJ-UHFFFAOYSA-N 0 2 415.540 3.528 50 0 HHAALN CCCNC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000011695884 559189076 /nfs/dbraw/zinc/18/90/76/559189076.db2.gz XSKLKOPUZCBNQJ-UHFFFAOYSA-N 0 2 415.540 3.528 50 0 HHAALN CC(C)OCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000005017260 559228566 /nfs/dbraw/zinc/22/85/66/559228566.db2.gz MCPLHMZMXGMZEY-UHFFFAOYSA-N 0 2 400.504 3.658 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)s1 ZINC000005144804 559252394 /nfs/dbraw/zinc/25/23/94/559252394.db2.gz MTHHACCEEVAYFQ-UHFFFAOYSA-N 0 2 400.529 3.915 50 0 HHAALN O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000005332527 560566568 /nfs/dbraw/zinc/56/65/68/560566568.db2.gz DGABMSZLOCFUCB-XCVCLJGOSA-N 0 2 403.460 3.735 50 0 HHAALN CCOc1ccc(NCc2nn3c(nc(C)c(Cc4ccc(C)cc4)c3=O)[nH]2)cc1 ZINC000101803014 560802101 /nfs/dbraw/zinc/80/21/01/560802101.db2.gz VNYPIRZQVIXWCD-UHFFFAOYSA-N 0 2 403.486 3.636 50 0 HHAALN Cc1n[nH]c(NS(=O)(=O)c2ccc(Cl)cc2C)c1-c1ccc2c(c1)OCO2 ZINC000095466377 568624187 /nfs/dbraw/zinc/62/41/87/568624187.db2.gz YITCRKHXKHFDTK-UHFFFAOYSA-N 0 2 405.863 3.876 50 0 HHAALN Cc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2C)c1-c1ccc2c(c1)OCO2 ZINC000095466377 568624188 /nfs/dbraw/zinc/62/41/88/568624188.db2.gz YITCRKHXKHFDTK-UHFFFAOYSA-N 0 2 405.863 3.876 50 0 HHAALN CCc1nn(C)c(CC)c1S(=O)(=O)[N-]c1cccc2c1C[N@H+](CCC(C)C)C2 ZINC000095466369 568624222 /nfs/dbraw/zinc/62/42/22/568624222.db2.gz PRERGANPONLQCH-UHFFFAOYSA-N 0 2 404.580 3.707 50 0 HHAALN CCc1nn(C)c(CC)c1S(=O)(=O)[N-]c1cccc2c1C[N@@H+](CCC(C)C)C2 ZINC000095466369 568624224 /nfs/dbraw/zinc/62/42/24/568624224.db2.gz PRERGANPONLQCH-UHFFFAOYSA-N 0 2 404.580 3.707 50 0 HHAALN COC(=O)C[C@H](c1cccnc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116014 568695439 /nfs/dbraw/zinc/69/54/39/568695439.db2.gz GMVRIJJLAPPBCU-MRXNPFEDSA-N 0 2 417.417 3.961 50 0 biogenic HHAALN CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccc(C)cc2s1 ZINC000028248026 568783504 /nfs/dbraw/zinc/78/35/04/568783504.db2.gz MEKDBQHQVNRNFB-UHFFFAOYSA-N 0 2 405.501 3.763 50 0 HHAALN COc1cccc(CNC(=O)CCCCn2c(=O)c3sccc3[nH]c2=S)c1 ZINC000002925478 568817354 /nfs/dbraw/zinc/81/73/54/568817354.db2.gz FFGVNKKEPLTOQY-UHFFFAOYSA-N 0 2 403.529 3.616 50 0 HHAALN CC(NCc1cccc(C)c1)=C1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O ZINC000006025373 568835709 /nfs/dbraw/zinc/83/57/09/568835709.db2.gz VWZXNIABQRSLFC-GHRIWEEISA-N 0 2 417.387 3.660 50 0 HHAALN O=C(Nc1ccc(F)c(Cl)c1)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628068 568881598 /nfs/dbraw/zinc/88/15/98/568881598.db2.gz SJOGKGFHYKQQRD-UHFFFAOYSA-N 0 2 411.867 3.989 50 0 HHAALN Cc1ccc(-n2c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)c(C)c1 ZINC000001323531 568914972 /nfs/dbraw/zinc/91/49/72/568914972.db2.gz BFOQNOORBQFZBV-FQEVSTJZSA-N 0 2 418.522 3.560 50 0 biogenic HHAALN O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)cc1 ZINC000002777780 568922282 /nfs/dbraw/zinc/92/22/82/568922282.db2.gz JUQRQXHHDRSRIW-UHFFFAOYSA-N 0 2 401.250 3.573 50 0 HHAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCc1c[nH]c2ccccc12 ZINC000004084605 568939856 /nfs/dbraw/zinc/93/98/56/568939856.db2.gz HKBBCTFGRGLIEL-UHFFFAOYSA-N 0 2 410.857 3.843 50 0 biogenic HHAALN COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2=O)cc1 ZINC000004317398 568962609 /nfs/dbraw/zinc/96/26/09/568962609.db2.gz VZYJKLAVSORLQO-UHFFFAOYSA-N 0 2 410.499 3.524 50 0 HHAALN CCOc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C)c3)[nH]c2=O)cc1 ZINC000004317341 568962707 /nfs/dbraw/zinc/96/27/07/568962707.db2.gz FYTZCIJHCBMHRK-UHFFFAOYSA-N 0 2 410.499 3.606 50 0 HHAALN CCc1cccc(NC(=O)CSc2[nH]c3ccc(C)cc3c(=O)c2C(=O)OC)c1 ZINC000015731521 568982056 /nfs/dbraw/zinc/98/20/56/568982056.db2.gz ULJWADJHBSKDBX-UHFFFAOYSA-N 0 2 410.495 3.916 50 0 HHAALN Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000016249218 569030312 /nfs/dbraw/zinc/03/03/12/569030312.db2.gz GLKGOUHCBWIKOZ-UHFFFAOYSA-N 0 2 423.825 3.537 50 0 HHAALN CCC(=O)Nc1ccccc1-c1nnc(SCCOc2ccc(F)cc2)[nH]c1=O ZINC000064774706 569093377 /nfs/dbraw/zinc/09/33/77/569093377.db2.gz NOMQWFATIMSMKJ-UHFFFAOYSA-N 0 2 414.462 3.903 50 0 HHAALN Cc1nnc(-c2ccc(S(=O)(=O)Nc3cccc(Br)c3)s2)o1 ZINC000064920115 569121063 /nfs/dbraw/zinc/12/10/63/569121063.db2.gz PPTIYCGYJZIWRR-UHFFFAOYSA-N 0 2 400.279 3.670 50 0 HHAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc(C3CC3)o2)s1 ZINC000065004145 569152323 /nfs/dbraw/zinc/15/23/23/569152323.db2.gz OHSXKOCXVACQAT-UHFFFAOYSA-N 0 2 404.469 3.853 50 0 HHAALN COc1cc(NS(=O)(=O)c2ccc(-c3onc(C)c3C)s2)cc(OC)c1OC ZINC000065031290 569157345 /nfs/dbraw/zinc/15/73/45/569157345.db2.gz UXYXXDUGRUOUGT-UHFFFAOYSA-N 0 2 424.500 3.847 50 0 HHAALN CCc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 ZINC000065196270 569194632 /nfs/dbraw/zinc/19/46/32/569194632.db2.gz ABHWDTSDUUIIGO-UHFFFAOYSA-N 0 2 404.557 3.796 50 0 HHAALN O=S(=O)(Nc1cncnc1-n1cccn1)c1ccc2c(Cl)ccc(Cl)c2c1 ZINC000170596535 569242025 /nfs/dbraw/zinc/24/20/25/569242025.db2.gz JXOKRDVNDSJFTO-UHFFFAOYSA-N 0 2 420.281 3.923 50 0 HHAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1ccccc1 ZINC000009300205 571245953 /nfs/dbraw/zinc/24/59/53/571245953.db2.gz NNZJZCKOEPDUFM-UHFFFAOYSA-N 0 2 402.859 3.699 50 0 HHAALN COc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc2c1 ZINC000009411226 571255875 /nfs/dbraw/zinc/25/58/75/571255875.db2.gz QDXZXBFJGVXZBD-CYBMUJFWSA-N 0 2 401.426 3.986 50 0 HHAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000009646343 571276372 /nfs/dbraw/zinc/27/63/72/571276372.db2.gz QNDIMLDZOJWAJW-UHFFFAOYSA-N 0 2 407.469 3.506 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCCC3=CCCCC3)cs2)cc1 ZINC000009828564 571286779 /nfs/dbraw/zinc/28/67/79/571286779.db2.gz IQELJYMENAILOZ-UHFFFAOYSA-N 0 2 419.572 3.802 50 0 HHAALN O=C(CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009885585 571289591 /nfs/dbraw/zinc/28/95/91/571289591.db2.gz URUQLGBOZSXDMQ-UHFFFAOYSA-N 0 2 421.525 3.607 50 0 HHAALN Cc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000064450477 571310452 /nfs/dbraw/zinc/31/04/52/571310452.db2.gz SNZILYKOMOZGCQ-UHFFFAOYSA-N 0 2 412.496 4.278 50 0 HHAALN O=[N+]([O-])c1cc(S(=O)(=O)NN=Cc2cc(Cl)cc(Cl)c2O)ccc1Cl ZINC000254875771 970582956 /nfs/dbraw/zinc/58/29/56/970582956.db2.gz IYIWRTGEYDXVCI-UHFFFAOYSA-N 0 2 424.649 3.573 50 0 HHAALN COc1ccc(Cl)cc1NC(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000032092211 524241518 /nfs/dbraw/zinc/24/15/18/524241518.db2.gz KTVOXWDSAXNTQU-UHFFFAOYSA-N 0 2 413.861 3.923 50 0 HHAALN C[C@H](NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)C1CC1 ZINC000032778467 524978585 /nfs/dbraw/zinc/97/85/85/524978585.db2.gz FWXVFSWDXYMXCJ-LURJTMIESA-N 0 2 405.332 3.619 50 0 HHAALN CCCOc1ccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[nH]2)cc1 ZINC000034763785 557461105 /nfs/dbraw/zinc/46/11/05/557461105.db2.gz FEWLEAOSIORXSA-INIZCTEOSA-N 0 2 406.486 3.843 50 0 HHAALN CC(C)CNC(=O)CCc1nnc(-c2cccc(OCc3ccccc3)c2)[nH]c1=O ZINC000034764522 557461614 /nfs/dbraw/zinc/46/16/14/557461614.db2.gz PNHKZQQQWYYEIT-UHFFFAOYSA-N 0 2 406.486 3.528 50 0 HHAALN Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004411693 557552764 /nfs/dbraw/zinc/55/27/64/557552764.db2.gz ZVDIEVXFWAWPDC-AWEZNQCLSA-N 0 2 417.512 3.658 50 0 HHAALN CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000004944997 557615950 /nfs/dbraw/zinc/61/59/50/557615950.db2.gz MWRAXGBRLOCOKF-UHFFFAOYSA-N 0 2 415.471 3.825 50 0 HHAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(-c2ccccc2)on1)CC[C@H](C)C3 ZINC000002797099 557765637 /nfs/dbraw/zinc/76/56/37/557765637.db2.gz UMXMZVXEMFGCLJ-LBPRGKRZSA-N 0 2 420.494 3.930 50 0 HHAALN O=C(Nc1cc(=O)nc2[nH]c(Cc3ccccc3)nn21)c1ccc(Cl)cc1Cl ZINC000013555197 558540154 /nfs/dbraw/zinc/54/01/54/558540154.db2.gz ZOUHXWAUCNWBOU-UHFFFAOYSA-N 0 2 414.252 3.980 50 0 HHAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1CSc1nc2ccccc2o1 ZINC000004577209 558752051 /nfs/dbraw/zinc/75/20/51/558752051.db2.gz HHJMIFAGHMJTAL-RHSMWYFYSA-N 0 2 402.497 3.917 50 0 HHAALN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000016122265 558772891 /nfs/dbraw/zinc/77/28/91/558772891.db2.gz QILGDVBYUVAHSX-KBPBESRZSA-N 0 2 414.574 3.501 50 0 HHAALN CCOCCCn1c(=O)c2ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc2[nH]c1=S ZINC000004599232 558835078 /nfs/dbraw/zinc/83/50/78/558835078.db2.gz VBVOZXRIKNTSEU-RLFYNMQTSA-N 0 2 417.575 3.666 50 0 HHAALN Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(-c2cccnc2)[nH]n1 ZINC000079108575 559015544 /nfs/dbraw/zinc/01/55/44/559015544.db2.gz CJQKRAYVADLEGK-UHFFFAOYSA-N 0 2 407.293 3.652 50 0 HHAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccccc2)s1 ZINC000033306477 559051672 /nfs/dbraw/zinc/05/16/72/559051672.db2.gz GUTPSCDRTKNKHI-CSKARUKUSA-N 0 2 403.485 3.974 50 0 HHAALN CCOc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101767193 560799935 /nfs/dbraw/zinc/79/99/35/560799935.db2.gz JWWDYKFSEHPDFJ-GOSISDBHSA-N 0 2 423.494 3.536 50 0 HHAALN CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=Nc3ccccc3S2)cc1 ZINC000101767193 560799936 /nfs/dbraw/zinc/79/99/36/560799936.db2.gz JWWDYKFSEHPDFJ-GOSISDBHSA-N 0 2 423.494 3.536 50 0 HHAALN Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3ccc(Br)cc3)c2=O)n1 ZINC000101832721 560802997 /nfs/dbraw/zinc/80/29/97/560802997.db2.gz XMXVFZYUUTXVCC-UHFFFAOYSA-N 0 2 421.320 3.985 50 0 HHAALN CN1C(=O)N[C@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012139953 560890083 /nfs/dbraw/zinc/89/00/83/560890083.db2.gz HKYOQLBETOAUGB-WOSRLPQWSA-N 0 2 418.824 3.848 50 0 HHAALN CS[C@@H](C)CNC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C ZINC000241588524 568731500 /nfs/dbraw/zinc/73/15/00/568731500.db2.gz PDVLCAFCFGCNEO-ZDUSSCGKSA-N 0 2 411.524 3.808 50 0 HHAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000021882686 568757859 /nfs/dbraw/zinc/75/78/59/568757859.db2.gz UCIZEQJSXDDOSU-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN Cc1ccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)c(Cl)c1 ZINC000021883937 568758280 /nfs/dbraw/zinc/75/82/80/568758280.db2.gz WIYAWGGUVOZKEX-UHFFFAOYSA-N 0 2 419.915 3.980 50 0 HHAALN Cc1ccc(-n2c(=O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)c(C)c1 ZINC000001323532 568914883 /nfs/dbraw/zinc/91/48/83/568914883.db2.gz BFOQNOORBQFZBV-HXUWFJFHSA-N 0 2 418.522 3.560 50 0 biogenic HHAALN CS(=O)(=O)c1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1 ZINC000004137824 568945592 /nfs/dbraw/zinc/94/55/92/568945592.db2.gz XZWSURNFHRLEIT-UHFFFAOYSA-N 0 2 405.482 3.782 50 0 HHAALN CCOc1ccc(NS(=O)(=O)c2ccc(CC(=O)N3CCCCC3)s2)cc1 ZINC000064919730 569120951 /nfs/dbraw/zinc/12/09/51/569120951.db2.gz GSRZHWAVEYASIK-UHFFFAOYSA-N 0 2 408.545 3.503 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)c1 ZINC000006887716 569171162 /nfs/dbraw/zinc/17/11/62/569171162.db2.gz DCXMHGCDBYBMQW-UHFFFAOYSA-N 0 2 418.471 3.785 50 0 HHAALN CSc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1 ZINC000065196252 569194623 /nfs/dbraw/zinc/19/46/23/569194623.db2.gz KBKLAYABAMEVOQ-UHFFFAOYSA-N 0 2 408.570 3.566 50 0 HHAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 ZINC000065196211 569194640 /nfs/dbraw/zinc/19/46/40/569194640.db2.gz LNPBOBGRUSMTEP-UHFFFAOYSA-N 0 2 410.948 3.805 50 0 HHAALN O=S(=O)(Nc1cccn2nc(C3CCC3)nc12)c1cccc(Br)c1 ZINC000065284027 569216438 /nfs/dbraw/zinc/21/64/38/569216438.db2.gz YVEICAWASTYKJN-UHFFFAOYSA-N 0 2 407.293 3.560 50 0 HHAALN Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc2ccc(Br)cn2n1 ZINC000170617372 569248025 /nfs/dbraw/zinc/24/80/25/569248025.db2.gz VKBZPVQGDAZBHA-UHFFFAOYSA-N 0 2 400.685 3.859 50 0 HHAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccc3c(c1)OCCO3)CC(=O)O2 ZINC000253414783 569366962 /nfs/dbraw/zinc/36/69/62/569366962.db2.gz YPCUHKRTFFNWKI-KRWDZBQOSA-N 0 2 402.402 3.835 50 0 biogenic HHAALN Cc1ccc([C@H](CC(=O)[O-])Nc2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)cc1 ZINC000019804659 569430480 /nfs/dbraw/zinc/43/04/80/569430480.db2.gz WGLAIGWPGUCUNX-IBGZPJMESA-N 0 2 424.549 3.789 50 0 HHAALN C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)[C@H]1C ZINC000334158716 571050385 /nfs/dbraw/zinc/05/03/85/571050385.db2.gz BMKOENPMJIDQAP-QWQRMKEZSA-N 0 2 411.527 3.881 50 0 HHAALN O=C(N[C@@H]1CCOc2ccccc21)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000040144030 571194385 /nfs/dbraw/zinc/19/43/85/571194385.db2.gz VITPKFUYGALQTA-QGZVFWFLSA-N 0 2 414.508 3.803 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccc(F)cc3)s2)cc1 ZINC000008979054 571198170 /nfs/dbraw/zinc/19/81/70/571198170.db2.gz XPUAJSWYRSIAGV-UHFFFAOYSA-N 0 2 421.475 3.652 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(-n2cccc2)c1 ZINC000009157146 571231891 /nfs/dbraw/zinc/23/18/91/571231891.db2.gz SLPQUUYBWNADRL-UHFFFAOYSA-N 0 2 424.507 3.987 50 0 HHAALN O=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1c(Cl)cccc1Cl ZINC000009303552 571246197 /nfs/dbraw/zinc/24/61/97/571246197.db2.gz YOAQNXPDSHPIHO-UHFFFAOYSA-N 0 2 407.282 3.870 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(C)c3C)s2)on1 ZINC000009688787 571280175 /nfs/dbraw/zinc/28/01/75/571280175.db2.gz LOAIHTYSFQSRFC-UHFFFAOYSA-N 0 2 406.485 3.997 50 0 HHAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@@H](C(F)(F)F)C1 ZINC000010055174 571294627 /nfs/dbraw/zinc/29/46/27/571294627.db2.gz VCJLYDUTZQWMNZ-CYBMUJFWSA-N 0 2 418.462 3.963 50 0 HHAALN COCCCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2[nH]c1=S ZINC000010323184 571300238 /nfs/dbraw/zinc/30/02/38/571300238.db2.gz WFPQMPJEZIWFDS-UHFFFAOYSA-N 0 2 405.426 3.626 50 0 HHAALN Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)n1C ZINC000021154388 571305504 /nfs/dbraw/zinc/30/55/04/571305504.db2.gz XNYXXNORYHHUNS-UHFFFAOYSA-N 0 2 424.954 3.507 50 0 HHAALN O=C([O-])c1ccc(-n2c(/C=C\c3cccc4[nH+]ccn43)nc3ccccc3c2=O)cc1 ZINC000221937006 970100834 /nfs/dbraw/zinc/10/08/34/970100834.db2.gz OXIJYHPIBCWCSU-SEYXRHQNSA-N 0 2 408.417 3.902 50 0 HHAALN Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)C[NH+]3CCN(c4cccc(C)c4C)CC3)c2c1 ZINC000001812749 132247930 /nfs/dbraw/zinc/24/79/30/132247930.db2.gz DOVZOBMYWGMKJK-UHFFFAOYSA-N 0 2 420.513 3.552 50 0 HHAALN CC(C)n1ncc2cc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cnc21 ZINC000032097923 520085787 /nfs/dbraw/zinc/08/57/87/520085787.db2.gz JDLTXCBCFQNURM-UHFFFAOYSA-N 0 2 400.382 3.712 50 0 HHAALN COc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000032779852 524525320 /nfs/dbraw/zinc/52/53/20/524525320.db2.gz SLBLHKNHVTYJGB-UHFFFAOYSA-N 0 2 402.497 3.739 50 0 HHAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)N(Cc1ccco1)C1CC1 ZINC000031939618 527237726 /nfs/dbraw/zinc/23/77/26/527237726.db2.gz GZJCSSYLKJKJGI-UHFFFAOYSA-N 0 2 416.524 3.876 50 0 HHAALN O=C([O-])[C@@H](c1c[nH]c2cc(F)ccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032088172 527656411 /nfs/dbraw/zinc/65/64/11/527656411.db2.gz QKXOANAQAZFPKJ-LJQANCHMSA-N 0 2 410.474 3.865 50 0 HHAALN O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000631546 557027112 /nfs/dbraw/zinc/02/71/12/557027112.db2.gz QEMRCLGXBPTDTQ-UHFFFAOYSA-N 0 2 423.903 3.615 50 0 HHAALN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1 ZINC000000810548 557087392 /nfs/dbraw/zinc/08/73/92/557087392.db2.gz HKZVVJNQQCHQBF-UHFFFAOYSA-N 0 2 417.512 3.578 50 0 HHAALN Cc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000021785054 558448526 /nfs/dbraw/zinc/44/85/26/558448526.db2.gz MHTZKRBWCPSNCX-UHFFFAOYSA-N 0 2 416.524 3.666 50 0 HHAALN O=C(CSc1nnc(-c2ccc(F)c(F)c2)c(=O)[nH]1)Nc1ccc(F)c(F)c1 ZINC000024747905 558609742 /nfs/dbraw/zinc/60/97/42/558609742.db2.gz XATYVVWEXISVDG-UHFFFAOYSA-N 0 2 410.352 3.531 50 0 HHAALN [O-]c1c([C@@H](c2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)sc2ncnn12 ZINC000022031295 558985399 /nfs/dbraw/zinc/98/53/99/558985399.db2.gz PRONCPIUCMQTJC-LJQANCHMSA-N 0 2 423.517 3.543 50 0 HHAALN COc1ccc(C2=C3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3N(c3ccccc3)N2)cc1 ZINC000100878988 560761867 /nfs/dbraw/zinc/76/18/67/560761867.db2.gz LDLNTYIVGRZWTB-GGAORHGYSA-N 0 2 411.461 3.786 50 0 HHAALN Cc1cc(=O)n2c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)csc2n1 ZINC000011696425 560773939 /nfs/dbraw/zinc/77/39/39/560773939.db2.gz BPOFXFAIHBDNCR-UHFFFAOYSA-N 0 2 403.510 3.594 50 0 HHAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)N1CCCC1 ZINC000101505598 560796708 /nfs/dbraw/zinc/79/67/08/560796708.db2.gz VXUGWKHQHYASEQ-UHFFFAOYSA-N 0 2 402.907 3.828 50 0 HHAALN O=C(CSc1nc(=O)cc(O)n1C1CCCC1)Nc1cccc(Br)c1 ZINC000102796611 560827860 /nfs/dbraw/zinc/82/78/60/560827860.db2.gz URQVXGWMMKOCSD-UHFFFAOYSA-N 0 2 424.320 3.557 50 0 HHAALN COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cccs4)c3)cn2n1 ZINC000012441343 568724006 /nfs/dbraw/zinc/72/40/06/568724006.db2.gz SREQQLMKBDHNGE-UHFFFAOYSA-N 0 2 400.485 3.576 50 0 HHAALN CCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1C ZINC000021777793 568752528 /nfs/dbraw/zinc/75/25/28/568752528.db2.gz VSRPOJHVVFNEBQ-UHFFFAOYSA-N 0 2 414.535 3.641 50 0 HHAALN Cc1csc(-n2[nH]c(C)c(CC(=O)Nc3ccc(Br)cc3)c2=O)n1 ZINC000021801978 568754230 /nfs/dbraw/zinc/75/42/30/568754230.db2.gz TZJZTHUEJHVGGD-UHFFFAOYSA-N 0 2 407.293 3.595 50 0 HHAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NC1CCCCC1 ZINC000002974432 568832408 /nfs/dbraw/zinc/83/24/08/568832408.db2.gz AKFNTZOANSKGIA-UHFFFAOYSA-N 0 2 417.531 3.797 50 0 HHAALN O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000003360619 568887961 /nfs/dbraw/zinc/88/79/61/568887961.db2.gz TVHCFJGUJLJKHZ-UHFFFAOYSA-N 0 2 416.480 3.572 50 0 HHAALN CC(C)c1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000012758504 568943481 /nfs/dbraw/zinc/94/34/81/568943481.db2.gz IZHPERNGXQTOOO-UHFFFAOYSA-N 0 2 408.530 3.776 50 0 HHAALN COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O ZINC000035592605 569045457 /nfs/dbraw/zinc/04/54/57/569045457.db2.gz LWTZWCRWQGBECB-UHFFFAOYSA-N 0 2 406.685 3.926 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000064774703 569093352 /nfs/dbraw/zinc/09/33/52/569093352.db2.gz QWTZDFKRDIYVFC-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN CCn1c2cc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3OC)cc2n(CC)c1=O ZINC000064775635 569093598 /nfs/dbraw/zinc/09/35/98/569093598.db2.gz GTJHCALRGOTNEC-UHFFFAOYSA-N 0 2 423.922 3.614 50 0 HHAALN Cc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)c(C)c1 ZINC000065196279 569194591 /nfs/dbraw/zinc/19/45/91/569194591.db2.gz RVAPIJTZJFXSFC-UHFFFAOYSA-N 0 2 404.557 3.851 50 0 HHAALN Cc1ccc(F)cc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CCC1)C2 ZINC000065196291 569194625 /nfs/dbraw/zinc/19/46/25/569194625.db2.gz DUYUPLXLFXSBMQ-UHFFFAOYSA-N 0 2 408.520 3.681 50 0 HHAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1 ZINC000007050863 569213349 /nfs/dbraw/zinc/21/33/49/569213349.db2.gz HTDAQSSOBWIGCC-UHFFFAOYSA-N 0 2 412.467 3.757 50 0 HHAALN Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000008589365 571084850 /nfs/dbraw/zinc/08/48/50/571084850.db2.gz GDLIRWGYVNBHKV-UHFFFAOYSA-N 0 2 423.825 3.537 50 0 HHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000009002299 571209836 /nfs/dbraw/zinc/20/98/36/571209836.db2.gz WMZQFYREEQXPMJ-UHFFFAOYSA-N 0 2 421.496 3.896 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(CC)cc3)s2)on1 ZINC000009688799 571280203 /nfs/dbraw/zinc/28/02/03/571280203.db2.gz KBVWYIZEGJLIBH-UHFFFAOYSA-N 0 2 406.485 3.943 50 0 HHAALN Cc1cc(C)cc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)c1 ZINC000009828722 571287066 /nfs/dbraw/zinc/28/70/66/571287066.db2.gz HJTSBRQTWVSYSH-UHFFFAOYSA-N 0 2 401.513 3.742 50 0 HHAALN CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1 ZINC000045961703 518387018 /nfs/dbraw/zinc/38/70/18/518387018.db2.gz ABCGMUDLZLWIDK-UHFFFAOYSA-N 0 2 406.529 3.768 50 0 HHAALN COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000001116895 557187806 /nfs/dbraw/zinc/18/78/06/557187806.db2.gz AGEOTSMDLMOHIB-UHFFFAOYSA-N 0 2 417.874 3.797 50 0 HHAALN O=C1N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000001295769 557253869 /nfs/dbraw/zinc/25/38/69/557253869.db2.gz WKBREAHLDIKPDY-JMSVASOKSA-N 0 2 404.797 3.505 50 0 HHAALN O=S(=O)(Nc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000001646491 557278557 /nfs/dbraw/zinc/27/85/57/557278557.db2.gz WETQLXXWXKXJQU-UHFFFAOYSA-N 0 2 422.915 3.942 50 0 HHAALN Cc1cccc(CNC(=O)CCc2nnc(-c3cccc(OCC(C)C)c3)[nH]c2=O)c1 ZINC000034765646 557462069 /nfs/dbraw/zinc/46/20/69/557462069.db2.gz RCHSLCHVQZPRMB-UHFFFAOYSA-N 0 2 420.513 3.836 50 0 HHAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1 ZINC000004411759 557552724 /nfs/dbraw/zinc/55/27/24/557552724.db2.gz KWJADGLSNHOXKM-UHFFFAOYSA-N 0 2 408.439 3.518 50 0 HHAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccnc2)cc1 ZINC000013003199 558501320 /nfs/dbraw/zinc/50/13/20/558501320.db2.gz QJYDHTIGPRKTTN-OAQYLSRUSA-N 0 2 414.421 3.991 50 0 HHAALN O=C(NC1CC1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013720215 558581372 /nfs/dbraw/zinc/58/13/72/558581372.db2.gz OARZPYWBIJCPOE-UHFFFAOYSA-N 0 2 407.904 3.643 50 0 HHAALN CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(-c3ccccc3Cl)o1)C2=O ZINC000014129330 558623979 /nfs/dbraw/zinc/62/39/79/558623979.db2.gz DUPFHRDWMRKLMR-UHFFFAOYSA-N 0 2 401.850 3.746 50 0 HHAALN O=C(NCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000033115361 558761560 /nfs/dbraw/zinc/76/15/60/558761560.db2.gz ZASFDGSFIXTRJB-UHFFFAOYSA-N 0 2 412.536 3.897 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)N[C@H](C)c3ccccc3)cc2)no1 ZINC000017090721 558819406 /nfs/dbraw/zinc/81/94/06/558819406.db2.gz UFWVGZDJYRXDRX-CQSZACIVSA-N 0 2 416.528 3.831 50 0 HHAALN CCOCCCNC(=O)CCCn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000004793198 559065804 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COc1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1 ZINC000000810179 571309198 /nfs/dbraw/zinc/30/91/98/571309198.db2.gz LKTPDNXKHLKYMW-UHFFFAOYSA-N 0 2 418.500 3.905 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)no1 ZINC000001027713 557145666 /nfs/dbraw/zinc/14/56/66/557145666.db2.gz GOAVMKJONQWPRR-UHFFFAOYSA-N 0 2 409.826 3.829 50 0 HHAALN Cc1occc1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000002746124 557377182 /nfs/dbraw/zinc/37/71/82/557377182.db2.gz OUUNDYJHZWTZPK-UHFFFAOYSA-N 0 2 408.439 3.584 50 0 HHAALN CCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000004970369 557618515 /nfs/dbraw/zinc/61/85/15/557618515.db2.gz CYZFMFAHGOWYSL-UHFFFAOYSA-N 0 2 415.471 3.825 50 0 HHAALN CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2CC)cc1 ZINC000009238948 557832166 /nfs/dbraw/zinc/83/21/66/557832166.db2.gz DETAEWBQDRDBMV-WOJBJXKFSA-N 0 2 423.542 3.945 50 0 HHAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)[NH+]1CCN(c2ccccc2)CC1 ZINC000020745269 558409931 /nfs/dbraw/zinc/40/99/31/558409931.db2.gz RFNHMFOMWWHEQO-LJQANCHMSA-N 0 2 414.303 3.878 50 0 HHAALN COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000013682745 558567690 /nfs/dbraw/zinc/56/76/90/558567690.db2.gz QJNOYMUNHYNNDQ-UHFFFAOYSA-N 0 2 416.480 3.588 50 0 HHAALN CCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccc(C)cc2)c1=O ZINC000013773616 558592120 /nfs/dbraw/zinc/59/21/20/558592120.db2.gz WTSZMTFCTUZNRB-UHFFFAOYSA-N 0 2 403.548 3.596 50 0 HHAALN COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 ZINC000024747986 558609631 /nfs/dbraw/zinc/60/96/31/558609631.db2.gz UDYWXZLKSYWMGD-UHFFFAOYSA-N 0 2 402.863 3.637 50 0 HHAALN O=S(=O)(Nc1nc2ccccc2nc1NC[C@@H]1CCCO1)c1cccc(Cl)c1 ZINC000016955809 558809982 /nfs/dbraw/zinc/80/99/82/558809982.db2.gz MOCUGJSRQUTEEZ-AWEZNQCLSA-N 0 2 418.906 3.675 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)cc3)cc2)no1 ZINC000017082457 558814569 /nfs/dbraw/zinc/81/45/69/558814569.db2.gz AMANYSIZEPLTSE-UHFFFAOYSA-N 0 2 402.501 3.901 50 0 HHAALN CCCOC(=O)C1C2C=CC3(CN(C(c4ccccc4)c4ccccc4)C(=O)C13)O2 ZINC000097957265 558986865 /nfs/dbraw/zinc/98/68/65/558986865.db2.gz WFWZUJHWDQHSNP-PDFGSZSQSA-N 0 2 403.478 3.511 50 0 HHAALN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000011615693 559114798 /nfs/dbraw/zinc/11/47/98/559114798.db2.gz CKUXKZTWLUMVFB-UHFFFAOYSA-N 0 2 411.892 3.718 50 0 HHAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)cc1F ZINC000005150711 559253645 /nfs/dbraw/zinc/25/36/45/559253645.db2.gz JFCIMCGCFAQGPN-UHFFFAOYSA-N 0 2 416.453 3.823 50 0 HHAALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(C)c4ccccc34)C2=O)cc1 ZINC000002156353 559275086 /nfs/dbraw/zinc/27/50/86/559275086.db2.gz FORMDDZUPBADDA-CPNJWEJPSA-N 0 2 403.438 3.552 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@H]2CCCO2)cc1C ZINC000017209626 560704091 /nfs/dbraw/zinc/70/40/91/560704091.db2.gz GBENRUIRBWTFMI-MRXNPFEDSA-N 0 2 412.515 3.638 50 0 HHAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)[C@@H]2C1=O ZINC000101359478 560792564 /nfs/dbraw/zinc/79/25/64/560792564.db2.gz PSVUSZSIKGCSDQ-RDJZCZTQSA-N 0 2 405.237 3.603 50 0 HHAALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101456093 560795388 /nfs/dbraw/zinc/79/53/88/560795388.db2.gz APPRWOYPIYLXIJ-HNNXBMFYSA-N 0 2 420.922 3.763 50 0 HHAALN Cc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)s1 ZINC000101766379 560799751 /nfs/dbraw/zinc/79/97/51/560799751.db2.gz LOWBULKGKNSNRQ-INIZCTEOSA-N 0 2 413.524 3.517 50 0 HHAALN Cc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccccc2Cl)cc1 ZINC000101801934 560802040 /nfs/dbraw/zinc/80/20/40/560802040.db2.gz YERMMUGVOKJIDS-UHFFFAOYSA-N 0 2 407.861 3.535 50 0 HHAALN CCn1c(=O)c2ccc(C(=O)N[C@H](C)Cc3ccccc3Cl)cc2[nH]c1=S ZINC000102792216 560827725 /nfs/dbraw/zinc/82/77/25/560827725.db2.gz HTMQHPZINGXBQO-GFCCVEGCSA-N 0 2 401.919 3.720 50 0 HHAALN CN(C)C(=O)c1cccc(S(=O)(=O)Nc2nc3ccccc3n2-c2ccccc2)c1 ZINC000225551903 568650408 /nfs/dbraw/zinc/65/04/08/568650408.db2.gz GCHWTWATKICZKE-UHFFFAOYSA-N 0 2 420.494 3.528 50 0 HHAALN Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000096098618 568689844 /nfs/dbraw/zinc/68/98/44/568689844.db2.gz NIDJEUJVTOLJJR-UHFFFAOYSA-N 0 2 401.319 3.801 50 0 HHAALN CS[C@H](C)CNC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C ZINC000241588523 568731440 /nfs/dbraw/zinc/73/14/40/568731440.db2.gz PDVLCAFCFGCNEO-CYBMUJFWSA-N 0 2 411.524 3.808 50 0 HHAALN Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)Nc2ccccc2OC(F)(F)F)o1 ZINC000096379588 568741141 /nfs/dbraw/zinc/74/11/41/568741141.db2.gz CJSBKIYPSXKYMV-UHFFFAOYSA-N 0 2 416.381 3.689 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)no1 ZINC000000939839 568752800 /nfs/dbraw/zinc/75/28/00/568752800.db2.gz KZTDGYQJURKYPD-UHFFFAOYSA-N 0 2 415.471 3.823 50 0 HHAALN OC(c1cccs1)=C1[C@@H](c2ccc(Cl)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000000943923 568753484 /nfs/dbraw/zinc/75/34/84/568753484.db2.gz AKEUCVWDCLRVMV-YWPYICTPSA-N 0 2 420.865 3.670 50 0 HHAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000021882677 568757870 /nfs/dbraw/zinc/75/78/70/568757870.db2.gz OEXAULPLVWFRSK-ZDUSSCGKSA-N 0 2 423.498 3.630 50 0 HHAALN CC(NCc1ccc(C(F)(F)F)cc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005884637 568828090 /nfs/dbraw/zinc/82/80/90/568828090.db2.gz YRJAZKPAUVZGAN-GHRIWEEISA-N 0 2 417.387 3.660 50 0 HHAALN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1Cl ZINC000012605794 568871218 /nfs/dbraw/zinc/87/12/18/568871218.db2.gz RBHZTFPDTZONKO-UHFFFAOYSA-N 0 2 404.669 3.690 50 0 HHAALN O=C(Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012749934 568937707 /nfs/dbraw/zinc/93/77/07/568937707.db2.gz CSUDMEXGLLNHHS-UHFFFAOYSA-N 0 2 412.496 3.606 50 0 HHAALN COc1cc(NC(=O)C(C)C)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862145 569015776 /nfs/dbraw/zinc/01/57/76/569015776.db2.gz BLIPRNJNPAWVSM-UHFFFAOYSA-N 0 2 405.501 3.700 50 0 HHAALN O=C(c1csc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCCC1 ZINC000035404981 569035781 /nfs/dbraw/zinc/03/57/81/569035781.db2.gz DBEXDJSEAGHBNQ-UHFFFAOYSA-N 0 2 404.435 3.804 50 0 HHAALN CC(=O)Nc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(Cl)cc3)c2C)cc1 ZINC000036365938 569152400 /nfs/dbraw/zinc/15/24/00/569152400.db2.gz JBBWXJHGGTZKIA-UHFFFAOYSA-N 0 2 418.906 3.902 50 0 HHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1 ZINC000006887668 569170846 /nfs/dbraw/zinc/17/08/46/569170846.db2.gz HEIJNWVZCRBFGP-UHFFFAOYSA-N 0 2 416.455 3.636 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)NCc3cccs3)cc2)s1 ZINC000013850394 569258212 /nfs/dbraw/zinc/25/82/12/569258212.db2.gz UUNGQOLNSILKJI-UHFFFAOYSA-N 0 2 406.554 3.778 50 0 HHAALN O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)NCC1CCCCC1 ZINC000016848395 569265375 /nfs/dbraw/zinc/26/53/75/569265375.db2.gz GXFQNIUWGQVBJL-UHFFFAOYSA-N 0 2 407.561 3.573 50 0 HHAALN CN(Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC000079015081 569423777 /nfs/dbraw/zinc/42/37/77/569423777.db2.gz PUGHYWPOXRZHDF-UHFFFAOYSA-N 0 2 402.501 3.608 50 0 HHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000009002296 571209767 /nfs/dbraw/zinc/20/97/67/571209767.db2.gz UUGQJKCUEVCNJR-UHFFFAOYSA-N 0 2 419.480 3.650 50 0 HHAALN Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)Nc4cc(C)ccn4)c3)n2)cc1 ZINC000064610899 571308012 /nfs/dbraw/zinc/30/80/12/571308012.db2.gz GVQPJGUBAFUIJK-UHFFFAOYSA-N 0 2 406.467 4.216 50 0 HHAALN Cc1oc2c(c1C(=O)NCC[NH+]1CCC[C@H](C)C1)C[N@@H+](Cc1cccc(F)c1)CC2 ZINC000107472748 969309706 /nfs/dbraw/zinc/30/97/06/969309706.db2.gz OFHVAAPHTISKJI-KRWDZBQOSA-N 0 2 413.537 3.747 50 0 HHAALN Cc1oc2c(c1C(=O)NCC[NH+]1CCCC[C@@H]1C)C[N@@H+](Cc1cccc(F)c1)CC2 ZINC000107472753 969309991 /nfs/dbraw/zinc/30/99/91/969309991.db2.gz FCFXUMTURYJEOX-KRWDZBQOSA-N 0 2 413.537 3.890 50 0 HHAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)NCc1ccco1 ZINC000032778448 527074480 /nfs/dbraw/zinc/07/44/80/527074480.db2.gz JHPWIBPRLHTZOH-UHFFFAOYSA-N 0 2 417.299 3.614 50 0 HHAALN Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000000813903 557088725 /nfs/dbraw/zinc/08/87/25/557088725.db2.gz KOIQBYWJXAINHF-UHFFFAOYSA-N 0 2 408.526 3.658 50 0 HHAALN CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c32)C1 ZINC000001036200 557150844 /nfs/dbraw/zinc/15/08/44/557150844.db2.gz CFQYTZZUPWXXSJ-UHFFFAOYSA-N 0 2 401.513 3.683 50 0 HHAALN CC[C@H](C)Oc1cccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)c1 ZINC000034764966 557461712 /nfs/dbraw/zinc/46/17/12/557461712.db2.gz FTXZIBRBHJKLLK-INIZCTEOSA-N 0 2 406.486 3.671 50 0 HHAALN CC[C@H](C)Oc1cccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)c1 ZINC000034765103 557461886 /nfs/dbraw/zinc/46/18/86/557461886.db2.gz XTJYXBUDHPAINH-HNNXBMFYSA-N 0 2 424.476 3.810 50 0 HHAALN O=C1N[C@H](c2c(F)cccc2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000012377912 558392548 /nfs/dbraw/zinc/39/25/48/558392548.db2.gz BFDBJKZLOJVEMP-LALPHHSUSA-N 0 2 422.787 3.645 50 0 HHAALN O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1cc(Cl)sc1Cl ZINC000021963310 558456695 /nfs/dbraw/zinc/45/66/95/558456695.db2.gz OTYVTHGHFRTKPH-UHFFFAOYSA-N 0 2 416.315 3.844 50 0 HHAALN CS(=O)(=O)Nc1nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2s1 ZINC000013690358 558572317 /nfs/dbraw/zinc/57/23/17/558572317.db2.gz WZDJNNABSOEPNJ-UHFFFAOYSA-N 0 2 415.418 3.939 50 0 HHAALN CCOc1ccc(COc2ccc([C@@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)cc1OCC ZINC000013961494 558609138 /nfs/dbraw/zinc/60/91/38/558609138.db2.gz PROCNAZBPOOCPM-YLJYHZDGSA-N 0 2 403.500 3.851 50 0 HHAALN O=C(CCc1nnc(-c2cccc(OCc3ccccc3)c2)[nH]c1=O)N1CCCCC1 ZINC000034764531 558783718 /nfs/dbraw/zinc/78/37/18/558783718.db2.gz BHZPVTSJYMGZIH-UHFFFAOYSA-N 0 2 418.497 3.768 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)no1 ZINC000017087866 558816721 /nfs/dbraw/zinc/81/67/21/558816721.db2.gz VPVXJLBAGJLLHF-UHFFFAOYSA-N 0 2 408.386 3.706 50 0 HHAALN O=C(Nc1ccc(F)cc1NS(=O)(=O)c1ccccc1Cl)c1ccccn1 ZINC000058245587 558914465 /nfs/dbraw/zinc/91/44/65/558914465.db2.gz BMCSGBXUTICUQS-UHFFFAOYSA-N 0 2 405.838 3.927 50 0 HHAALN O=C(CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S)NC[C@@H]1CCCO1 ZINC000004793227 559065826 /nfs/dbraw/zinc/06/58/26/559065826.db2.gz WBGDVGIAVALECI-ZDUSSCGKSA-N 0 2 417.556 3.739 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100068859 559129351 /nfs/dbraw/zinc/12/93/51/559129351.db2.gz UTGGAGXJTLTAFF-AWEZNQCLSA-N 0 2 422.441 3.682 50 0 HHAALN COC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)cc1 ZINC000100543118 559136292 /nfs/dbraw/zinc/13/62/92/559136292.db2.gz MZHDNRUKXNYTOW-UHFFFAOYSA-N 0 2 408.454 3.792 50 0 HHAALN O=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000005626413 560634503 /nfs/dbraw/zinc/63/45/03/560634503.db2.gz RUWFPIUNRNMWRZ-UHFFFAOYSA-N 0 2 406.389 3.582 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101146662 560788480 /nfs/dbraw/zinc/78/84/80/560788480.db2.gz TVCXEEVZOJYZKV-CQSZACIVSA-N 0 2 404.451 3.543 50 0 HHAALN CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)CC(c1ccccc1)=N2 ZINC000101618454 560797691 /nfs/dbraw/zinc/79/76/91/560797691.db2.gz HETSHAQFSUKNMA-QGZVFWFLSA-N 0 2 415.906 3.749 50 0 HHAALN CCOc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O ZINC000101833336 560803146 /nfs/dbraw/zinc/80/31/46/560803146.db2.gz YHHQNYKWUHKKGA-UHFFFAOYSA-N 0 2 400.504 3.930 50 0 HHAALN O=C(CCCn1c(=O)c2sccc2[nH]c1=S)NCCc1ccc(Cl)cc1 ZINC000102740371 560824980 /nfs/dbraw/zinc/82/49/80/560824980.db2.gz NFPUEBHUDPQKLH-UHFFFAOYSA-N 0 2 407.948 3.913 50 0 HHAALN CN1C(=O)N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012139927 560890142 /nfs/dbraw/zinc/89/01/42/560890142.db2.gz OUQNHAQKSAJYBY-WOSRLPQWSA-N 0 2 418.824 3.848 50 0 HHAALN COC(=O)c1nc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)sc1CC(C)C ZINC000096231828 568707580 /nfs/dbraw/zinc/70/75/80/568707580.db2.gz TUXDFUKFQKPATR-UHFFFAOYSA-N 0 2 412.471 3.663 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c1 ZINC000096322194 568729760 /nfs/dbraw/zinc/72/97/60/568729760.db2.gz MPBHVXCPISDWJO-UHFFFAOYSA-N 0 2 417.462 3.606 50 0 HHAALN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000005790719 568733577 /nfs/dbraw/zinc/73/35/77/568733577.db2.gz BBUBRVLBJNRFEE-UHFFFAOYSA-N 0 2 402.472 3.771 50 0 HHAALN Cc1ccn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1 ZINC000002809635 568811946 /nfs/dbraw/zinc/81/19/46/568811946.db2.gz GLJJEMRCALBHPZ-UHFFFAOYSA-N 0 2 403.874 3.872 50 0 HHAALN COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)c2n[nH]c(=S)o2)c1 ZINC000005907142 568829105 /nfs/dbraw/zinc/82/91/05/568829105.db2.gz QNFWHYRIPFPIOY-HNNXBMFYSA-N 0 2 400.460 3.855 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1 ZINC000012557300 568856524 /nfs/dbraw/zinc/85/65/24/568856524.db2.gz OFURZBLBNIMLJL-UHFFFAOYSA-N 0 2 408.220 3.545 50 0 HHAALN Cc1ccc(C)c(-n2c(=O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)c1 ZINC000001322733 568914717 /nfs/dbraw/zinc/91/47/17/568914717.db2.gz SVZNUEHNBHFUAH-HXUWFJFHSA-N 0 2 418.522 3.560 50 0 biogenic HHAALN CC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407350 568928277 /nfs/dbraw/zinc/92/82/77/568928277.db2.gz ZFGIDJQPRZRQNJ-MHWRWJLKSA-N 0 2 422.243 3.779 50 0 HHAALN COC(=O)c1c(SCC(=O)Nc2c(C)cccc2C)[nH]c2ccc(C)cc2c1=O ZINC000015731505 568982151 /nfs/dbraw/zinc/98/21/51/568982151.db2.gz PHRCLEVVQKMERW-UHFFFAOYSA-N 0 2 410.495 3.971 50 0 HHAALN CCCCn1c(=O)c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c(O)[nH]c1=S ZINC000015834783 569013002 /nfs/dbraw/zinc/01/30/02/569013002.db2.gz GGYMJHFHHGHSBO-GFCCVEGCSA-N 0 2 423.336 3.613 50 0 HHAALN CCCCn1c(O)c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=S ZINC000015834783 569013003 /nfs/dbraw/zinc/01/30/03/569013003.db2.gz GGYMJHFHHGHSBO-GFCCVEGCSA-N 0 2 423.336 3.613 50 0 HHAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)cc1OC ZINC000064947000 569129224 /nfs/dbraw/zinc/12/92/24/569129224.db2.gz TWPMONWNVKDMEO-UHFFFAOYSA-N 0 2 401.488 3.616 50 0 HHAALN COc1cc(OC)c(NS(=O)(=O)c2ccc(-c3ccno3)cc2OC)cc1Cl ZINC000064979516 569140984 /nfs/dbraw/zinc/14/09/84/569140984.db2.gz UKNYEDUKHUBENF-UHFFFAOYSA-N 0 2 424.862 3.822 50 0 HHAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)Nc1ccc(Cl)cc1 ZINC000006974081 569192987 /nfs/dbraw/zinc/19/29/87/569192987.db2.gz QKNYPGZGUVKCCI-UHFFFAOYSA-N 0 2 402.859 3.699 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCc3cccs3)cs2)cc1 ZINC000016848599 569265370 /nfs/dbraw/zinc/26/53/70/569265370.db2.gz ZNAKTUOUGRWRSC-UHFFFAOYSA-N 0 2 421.569 3.563 50 0 HHAALN COc1cccc(OC)c1C(=O)Nn1c(=O)c2ccccc2nc1-c1ccccc1F ZINC000027528436 569364396 /nfs/dbraw/zinc/36/43/96/569364396.db2.gz RDVGLMJTEPSQTP-UHFFFAOYSA-N 0 2 419.412 3.604 50 0 HHAALN CCCNC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000013347578 569410821 /nfs/dbraw/zinc/41/08/21/569410821.db2.gz IFWWXYAZGMVKOL-UHFFFAOYSA-N 0 2 404.517 3.937 50 0 HHAALN Cc1nn(C)c2ncc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc12 ZINC000039551351 571133135 /nfs/dbraw/zinc/13/31/35/571133135.db2.gz GEVBVMBWAHCQGI-UHFFFAOYSA-N 0 2 404.801 3.750 50 0 HHAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc2c(c1)OCO2 ZINC000009645795 571276301 /nfs/dbraw/zinc/27/63/01/571276301.db2.gz PVRMEZJFRZMSLY-UHFFFAOYSA-N 0 2 417.464 3.731 50 0 HHAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1cccc(Cl)c1 ZINC000009761969 571284506 /nfs/dbraw/zinc/28/45/06/571284506.db2.gz HAFXNWYTNUSBIY-UHFFFAOYSA-N 0 2 416.311 3.836 50 0 HHAALN CCc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828704 571286938 /nfs/dbraw/zinc/28/69/38/571286938.db2.gz MSWXDJWLZKCRQV-UHFFFAOYSA-N 0 2 401.513 3.688 50 0 HHAALN CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(-c3nc4ccccc4s3)o1)C2=O ZINC000009951080 571291415 /nfs/dbraw/zinc/29/14/15/571291415.db2.gz ONANBDGVTSXRMU-UHFFFAOYSA-N 0 2 424.482 3.702 50 0 HHAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1cccs1 ZINC000005144753 132303236 /nfs/dbraw/zinc/30/32/36/132303236.db2.gz HGINFPWPZIZXJL-UHFFFAOYSA-N 0 2 400.529 3.996 50 0 aggregator HHAALN CCC(Nc1ccc(N(C)C)cc1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000009111462 132335938 /nfs/dbraw/zinc/33/59/38/132335938.db2.gz OOIKAGGVGHXKRP-ISLYRVAYSA-N 0 2 412.877 3.765 50 0 HHAALN CC(C)CCNC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1 ZINC000032778456 519656573 /nfs/dbraw/zinc/65/65/73/519656573.db2.gz ZCWXJGMYYATWSK-UHFFFAOYSA-N 0 2 407.348 3.867 50 0 HHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1 ZINC000000789842 557081077 /nfs/dbraw/zinc/08/10/77/557081077.db2.gz HHPULQZYWGZUDS-UHFFFAOYSA-N 0 2 422.919 3.542 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3F)cc2)no1 ZINC000001044820 557155816 /nfs/dbraw/zinc/15/58/16/557155816.db2.gz PWNNNUJYAWLDMN-UHFFFAOYSA-N 0 2 424.454 3.871 50 0 HHAALN O=C1N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000004195047 557527687 /nfs/dbraw/zinc/52/76/87/557527687.db2.gz WKBREAHLDIKPDY-YWPYICTPSA-N 0 2 404.797 3.505 50 0 HHAALN CCOC(=O)c1ccc(-c2c(=O)c3cc(CC)c(O)cc3oc2C(=O)OCC)o1 ZINC000004294873 557537026 /nfs/dbraw/zinc/53/70/26/557537026.db2.gz RRULFUDBYAJXKI-UHFFFAOYSA-N 0 2 400.383 3.674 50 0 HHAALN Cc1cccnc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000005859461 557677745 /nfs/dbraw/zinc/67/77/45/557677745.db2.gz RJVFMJOQAYXKQM-UHFFFAOYSA-N 0 2 406.099 3.716 50 0 HHAALN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 ZINC000002746861 557756987 /nfs/dbraw/zinc/75/69/87/557756987.db2.gz OCVHQNZHFFNBBA-UHFFFAOYSA-N 0 2 418.478 3.991 50 0 HHAALN O=S(=O)(Nc1cnn(Cc2cccc(F)c2)c1)c1ccc(Br)s1 ZINC000002804294 557763331 /nfs/dbraw/zinc/76/33/31/557763331.db2.gz VDGAYLPHXGYFEI-UHFFFAOYSA-N 0 2 416.297 3.695 50 0 HHAALN COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC ZINC000012810421 558474829 /nfs/dbraw/zinc/47/48/29/558474829.db2.gz QWIFXQRKIHAUFT-UHFFFAOYSA-N 0 2 418.496 3.818 50 0 HHAALN C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccc(F)c(F)c3)c(=O)[nH]2)[C@@H]1C ZINC000024747919 558609765 /nfs/dbraw/zinc/60/97/65/558609765.db2.gz XVTXLINOOZNUIM-UEKVPHQBSA-N 0 2 408.474 3.555 50 0 HHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)cc(C)c3)cc2)s1 ZINC000022341690 558779635 /nfs/dbraw/zinc/77/96/35/558779635.db2.gz IATMTMWSHWYIDP-UHFFFAOYSA-N 0 2 416.528 3.770 50 0 HHAALN Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc(Cl)cc2)c(=O)o1 ZINC000016756399 558805794 /nfs/dbraw/zinc/80/57/94/558805794.db2.gz FARGOKFOMSZSMY-UHFFFAOYSA-N 0 2 402.830 3.843 50 0 HHAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1nc2c(s1)C[C@H](C)CC2 ZINC000017082528 558814669 /nfs/dbraw/zinc/81/46/69/558814669.db2.gz XRXCAWYLSKTQPA-GFCCVEGCSA-N 0 2 402.545 3.871 50 0 HHAALN CCSc1nnc(-c2ccccc2NC(=O)c2sc(CC)nc2C)c(=O)[nH]1 ZINC000055386025 558880836 /nfs/dbraw/zinc/88/08/36/558880836.db2.gz NOIFRYSVLXLHLM-UHFFFAOYSA-N 0 2 401.517 3.524 50 0 HHAALN Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CC[NH+](CC(=O)[O-])CC1 ZINC000067946488 558994937 /nfs/dbraw/zinc/99/49/37/558994937.db2.gz FDBVYIVPSNEGCU-UHFFFAOYSA-N 0 2 407.470 3.645 50 0 HHAALN Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[NH+]1CCN(CC(=O)[O-])CC1 ZINC000067946488 558994938 /nfs/dbraw/zinc/99/49/38/558994938.db2.gz FDBVYIVPSNEGCU-UHFFFAOYSA-N 0 2 407.470 3.645 50 0 HHAALN COC(=O)c1cccc(S(=O)(=O)Nc2cccc3oc(C(F)(F)F)nc32)c1C ZINC000097229909 559013149 /nfs/dbraw/zinc/01/31/49/559013149.db2.gz RTTXFJODNIKOTG-UHFFFAOYSA-N 0 2 414.361 3.742 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3cccs3)cc2)nc(C)n1 ZINC000033333803 559063318 /nfs/dbraw/zinc/06/33/18/559063318.db2.gz NXKFJXUBTADLSF-YFHOEESVSA-N 0 2 414.512 3.608 50 0 HHAALN Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000060800470 559067711 /nfs/dbraw/zinc/06/77/11/559067711.db2.gz BZZLMMCOCQMKOF-UHFFFAOYSA-N 0 2 406.479 3.869 50 0 HHAALN CCOc1ccccc1[C@H]1CC(c2c(O)[nH]c(=O)n(C)c2=O)=Nc2ccccc2S1 ZINC000101495236 560796288 /nfs/dbraw/zinc/79/62/88/560796288.db2.gz JDYZJWBGYJVPPW-GOSISDBHSA-N 0 2 423.494 3.536 50 0 HHAALN CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(C)c2O)=Nc2ccccc2S1 ZINC000101495236 560796290 /nfs/dbraw/zinc/79/62/90/560796290.db2.gz JDYZJWBGYJVPPW-GOSISDBHSA-N 0 2 423.494 3.536 50 0 HHAALN CC(C)[C@H](NC(=O)CSc1nc(=O)cc(O)n1C1CCCC1)c1cccs1 ZINC000101791590 560801399 /nfs/dbraw/zinc/80/13/99/560801399.db2.gz YPOFNKGTKQCZPF-SFHVURJKSA-N 0 2 407.561 3.731 50 0 HHAALN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2c(C)noc2-c2ccccc2)c1 ZINC000095939648 568661428 /nfs/dbraw/zinc/66/14/28/568661428.db2.gz JBOXWBMXKZIJLJ-UHFFFAOYSA-N 0 2 406.847 3.891 50 0 HHAALN COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4ccccc4F)c3)cn2n1 ZINC000012441333 568724193 /nfs/dbraw/zinc/72/41/93/568724193.db2.gz FKMCPMOQQGQMGH-UHFFFAOYSA-N 0 2 412.446 3.653 50 0 HHAALN CCc1nc(-c2csc(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)no1 ZINC000021702169 568741810 /nfs/dbraw/zinc/74/18/10/568741810.db2.gz GYFFZBJVNWWSFT-UHFFFAOYSA-N 0 2 402.457 3.816 50 0 HHAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)c1 ZINC000002493406 568776259 /nfs/dbraw/zinc/77/62/59/568776259.db2.gz PBYLFVAKFCPOCM-UHFFFAOYSA-N 0 2 417.464 3.826 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@@H](C)CC)c(=O)c2cc1OCC ZINC000003010284 568837663 /nfs/dbraw/zinc/83/76/63/568837663.db2.gz ZCUPBVHZFHCOEQ-ZDUSSCGKSA-N 0 2 407.536 3.551 50 0 HHAALN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000012521167 568841727 /nfs/dbraw/zinc/84/17/27/568841727.db2.gz POUIQTJXERGZHJ-UHFFFAOYSA-N 0 2 420.270 3.598 50 0 HHAALN COCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000003043701 568848236 /nfs/dbraw/zinc/84/82/36/568848236.db2.gz FCRZWRUZLPBDBT-UHFFFAOYSA-N 0 2 401.532 3.716 50 0 HHAALN O=C(NCCc1ccc(Cl)cc1)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628111 568881894 /nfs/dbraw/zinc/88/18/94/568881894.db2.gz URYLHWBDYRQCJF-UHFFFAOYSA-N 0 2 421.931 3.570 50 0 HHAALN CC(NCc1cccc(F)c1)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407356 568928281 /nfs/dbraw/zinc/92/82/81/568928281.db2.gz CAQOFBKBHXAWOP-MHWRWJLKSA-N 0 2 422.243 3.779 50 0 HHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)ccc3C)cc2)s1 ZINC000004270516 568956803 /nfs/dbraw/zinc/95/68/03/568956803.db2.gz QMDNGCIDPNZURJ-UHFFFAOYSA-N 0 2 416.528 3.770 50 0 HHAALN CC(C)C(=O)Nc1nc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2s1 ZINC000015870344 569017282 /nfs/dbraw/zinc/01/72/82/569017282.db2.gz OYVMFTUWLHDWLC-UHFFFAOYSA-N 0 2 411.455 3.970 50 0 HHAALN CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000026540559 569032955 /nfs/dbraw/zinc/03/29/55/569032955.db2.gz PKGRHUYQQLTSDJ-UHFFFAOYSA-N 0 2 402.394 3.513 50 0 HHAALN O=C(c1csc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1)N1CCCCC1 ZINC000035405217 569035823 /nfs/dbraw/zinc/03/58/23/569035823.db2.gz IXTPPBZNHFWKHN-UHFFFAOYSA-N 0 2 402.900 3.968 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2)no1 ZINC000001771866 569052432 /nfs/dbraw/zinc/05/24/32/569052432.db2.gz KKGCRQZEXIJETR-UHFFFAOYSA-N 0 2 414.468 3.646 50 0 HHAALN Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)o1 ZINC000064920036 569120993 /nfs/dbraw/zinc/12/09/93/569120993.db2.gz GPAPTHAXDCRAHA-UHFFFAOYSA-N 0 2 414.306 3.978 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCc3ccccc3)cs2)cc1 ZINC000016848657 569265377 /nfs/dbraw/zinc/26/53/77/569265377.db2.gz SVKXBHUTZFOMGF-UHFFFAOYSA-N 0 2 415.540 3.501 50 0 HHAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1ccc(F)cc1F ZINC000007729026 569303440 /nfs/dbraw/zinc/30/34/40/569303440.db2.gz LGARFXRXUNLVCC-UHFFFAOYSA-N 0 2 403.332 3.970 50 0 HHAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1cc(F)ccc1F ZINC000007729055 569303508 /nfs/dbraw/zinc/30/35/08/569303508.db2.gz RXRFRKPBOPJLNT-UHFFFAOYSA-N 0 2 403.332 3.970 50 0 HHAALN CN1C(=S)N(C)[C@](O)(C(F)(F)F)C(=C(O)c2cccs2)[C@H]1c1ccccc1 ZINC000013109407 569409313 /nfs/dbraw/zinc/40/93/13/569409313.db2.gz XYOWVOQYORCUKY-JJRVBVJISA-N 0 2 414.474 3.701 50 0 HHAALN CCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2OCC(C)(C)C1=O ZINC000009166333 571232742 /nfs/dbraw/zinc/23/27/42/571232742.db2.gz SGDKHKNJVZQORP-UHFFFAOYSA-N 0 2 410.442 3.537 50 0 HHAALN CC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1 ZINC000009348609 571250478 /nfs/dbraw/zinc/25/04/78/571250478.db2.gz DQQNULLQGWVXCP-UHFFFAOYSA-N 0 2 400.818 3.600 50 0 HHAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccc(Cl)cc1 ZINC000009761970 571284524 /nfs/dbraw/zinc/28/45/24/571284524.db2.gz IZFBCXPISWYXEJ-UHFFFAOYSA-N 0 2 416.311 3.836 50 0 HHAALN COc1ccc(OC)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000010009688 571294077 /nfs/dbraw/zinc/29/40/77/571294077.db2.gz NSTDGCNGRQHIDD-UHFFFAOYSA-N 0 2 418.496 3.818 50 0 HHAALN O=S(=O)(Nc1ccc(Cl)cc1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1 ZINC000043804399 527248952 /nfs/dbraw/zinc/24/89/52/527248952.db2.gz ZLRDLGYAGPVWIG-UHFFFAOYSA-N 0 2 402.785 3.740 50 0 HHAALN CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000000987846 557133187 /nfs/dbraw/zinc/13/31/87/557133187.db2.gz WLADDQOMJAEGGT-UHFFFAOYSA-N 0 2 407.801 3.712 50 0 HHAALN CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)n1 ZINC000001042656 557154284 /nfs/dbraw/zinc/15/42/84/557154284.db2.gz DOCGWETVZQBVQM-UHFFFAOYSA-N 0 2 409.316 3.665 50 0 HHAALN O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001779486 557287179 /nfs/dbraw/zinc/28/71/79/557287179.db2.gz HBTWFPWOFHMNAN-UHFFFAOYSA-N 0 2 417.512 3.742 50 0 HHAALN O=C(CCc1nnc(-c2ccc(OCC3CCC3)cc2)[nH]c1=O)NCc1ccccc1 ZINC000034764017 557461430 /nfs/dbraw/zinc/46/14/30/557461430.db2.gz GXGPAYSOVSQTRY-UHFFFAOYSA-N 0 2 418.497 3.672 50 0 HHAALN CCOc1ccc(OCC)c(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c1 ZINC000006700647 557715989 /nfs/dbraw/zinc/71/59/89/557715989.db2.gz VJBRRPODZBRUSK-UHFFFAOYSA-N 0 2 415.895 3.955 50 0 HHAALN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000007843059 557764829 /nfs/dbraw/zinc/76/48/29/557764829.db2.gz JATGEOGDEMCNLI-AWEZNQCLSA-N 0 2 417.512 3.658 50 0 HHAALN CCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2C)c1=O ZINC000013775536 558592524 /nfs/dbraw/zinc/59/25/24/558592524.db2.gz DZJSFPCMPQTPOY-UHFFFAOYSA-N 0 2 403.548 3.596 50 0 HHAALN C[C@H]1CCc2[nH]c3c(cccc3C(=O)N(C)Cc3nc(=O)c4sccc4[nH]3)c2C1 ZINC000030563217 558732900 /nfs/dbraw/zinc/73/29/00/558732900.db2.gz PRQUDAFYPOFHHW-LBPRGKRZSA-N 0 2 406.511 3.863 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1 ZINC000068740868 558756989 /nfs/dbraw/zinc/75/69/89/558756989.db2.gz LPMZZEBMEQIMOQ-UHFFFAOYSA-N 0 2 402.241 3.566 50 0 HHAALN Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON=C(c3ccc(Br)cc3)C2=C1O ZINC000016009701 558766324 /nfs/dbraw/zinc/76/63/24/558766324.db2.gz RNEQOLANSDRLKT-GDBMZVCRSA-N 0 2 419.662 3.703 50 0 HHAALN Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccccc2)cc1 ZINC000000754363 558774305 /nfs/dbraw/zinc/77/43/05/558774305.db2.gz YDFFJXVDHJTEJM-UHFFFAOYSA-N 0 2 419.510 3.667 50 0 HHAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1 ZINC000002501108 558776489 /nfs/dbraw/zinc/77/64/89/558776489.db2.gz YTLSLXBJQVQBSF-YOEHRIQHSA-N 0 2 424.316 3.825 50 0 HHAALN Cc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000016777217 558806514 /nfs/dbraw/zinc/80/65/14/558806514.db2.gz VLEVNQOJVIGYHC-UHFFFAOYSA-N 0 2 400.891 3.861 50 0 HHAALN CCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000004732711 559033297 /nfs/dbraw/zinc/03/32/97/559033297.db2.gz SNFVWGKYRVHYOS-UHFFFAOYSA-N 0 2 404.307 3.878 50 0 HHAALN COc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)c(OC)c1 ZINC000005126958 560737066 /nfs/dbraw/zinc/73/70/66/560737066.db2.gz UYSIBBMUEJOFJF-UHFFFAOYSA-N 0 2 406.685 3.921 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2C)C1=O ZINC000101983649 560806281 /nfs/dbraw/zinc/80/62/81/560806281.db2.gz DQNDHWLAGUMRRD-AWEZNQCLSA-N 0 2 418.478 3.852 50 0 HHAALN CCn1c(=O)c2ccc(C(=O)N[C@@H](C)Cc3ccccc3Cl)cc2[nH]c1=S ZINC000102792214 560827731 /nfs/dbraw/zinc/82/77/31/560827731.db2.gz HTMQHPZINGXBQO-LBPRGKRZSA-N 0 2 401.919 3.720 50 0 HHAALN COC(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)ccc1Cl ZINC000016345355 560860003 /nfs/dbraw/zinc/86/00/03/560860003.db2.gz QBQDJZKCWBHXSE-UHFFFAOYSA-N 0 2 410.698 3.751 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1OC ZINC000000792968 568480425 /nfs/dbraw/zinc/48/04/25/568480425.db2.gz FBVUKPMTMMLGKM-UHFFFAOYSA-N 0 2 412.467 3.757 50 0 HHAALN CCc1ccccc1NC(=O)CSc1[nH]c2ccc(C)cc2c(=O)c1C(=O)OC ZINC000020981972 568654621 /nfs/dbraw/zinc/65/46/21/568654621.db2.gz JVEPWCRQANEOFT-UHFFFAOYSA-N 0 2 410.495 3.916 50 0 HHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2OC)cc1 ZINC000021033172 568659532 /nfs/dbraw/zinc/65/95/32/568659532.db2.gz VQQZSUKCGPIMLS-UHFFFAOYSA-N 0 2 416.455 3.636 50 0 HHAALN CC(=O)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 ZINC000027933453 568773355 /nfs/dbraw/zinc/77/33/55/568773355.db2.gz SDEOUXOOTVEQTQ-UHFFFAOYSA-N 0 2 414.443 3.630 50 0 HHAALN Cc1ccnn1Cc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 ZINC000002730806 568804631 /nfs/dbraw/zinc/80/46/31/568804631.db2.gz ZHXOGHKJUOGHRI-UHFFFAOYSA-N 0 2 403.874 3.872 50 0 HHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NCCC(C)C)c(=O)c2cc1OCC ZINC000003010268 568837630 /nfs/dbraw/zinc/83/76/30/568837630.db2.gz HWEOHHGVZMJLNG-UHFFFAOYSA-N 0 2 421.563 3.799 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)NCCC3=CCCCC3)cs2)cc1 ZINC000012628220 568881964 /nfs/dbraw/zinc/88/19/64/568881964.db2.gz WOMCBTRUYAOXRH-UHFFFAOYSA-N 0 2 421.544 3.573 50 0 HHAALN CCCCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000012728177 568921026 /nfs/dbraw/zinc/92/10/26/568921026.db2.gz WWYNADOZKJXSPB-UHFFFAOYSA-N 0 2 422.557 3.995 50 0 HHAALN O=C(CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(F)c1 ZINC000004317317 568962637 /nfs/dbraw/zinc/96/26/37/568962637.db2.gz RTQKVTVLYCJMNV-UHFFFAOYSA-N 0 2 404.854 3.691 50 0 HHAALN O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(F)ccc1F ZINC000008106533 568974223 /nfs/dbraw/zinc/97/42/23/568974223.db2.gz UBQCAKDQNBLXLM-UHFFFAOYSA-N 0 2 404.442 3.751 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C)[nH]c1=O ZINC000035377902 569034490 /nfs/dbraw/zinc/03/44/90/569034490.db2.gz SCNHPQQAELWMLT-CYBMUJFWSA-N 0 2 423.498 3.630 50 0 HHAALN COc1cc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)cc(OC)c1 ZINC000064837362 569105144 /nfs/dbraw/zinc/10/51/44/569105144.db2.gz WQQQTTVZZWVAPM-UHFFFAOYSA-N 0 2 418.471 3.785 50 0 HHAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccccc1Br ZINC000036623980 569212695 /nfs/dbraw/zinc/21/26/95/569212695.db2.gz JJAHKVQQCFCQHI-WMLDXEAASA-N 0 2 424.316 3.825 50 0 HHAALN O=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000013696601 569257116 /nfs/dbraw/zinc/25/71/16/569257116.db2.gz YZNKXKDPISMWQR-UHFFFAOYSA-N 0 2 408.888 3.998 50 0 HHAALN COc1ccc(Br)cc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000017146053 569275533 /nfs/dbraw/zinc/27/55/33/569275533.db2.gz BVBGIAHQOCDICY-ZSOIEALJSA-N 0 2 407.651 3.573 50 0 HHAALN COCOc1ccc(Cl)cc1S(=O)(=O)Nc1nnc(-c2ccsc2)s1 ZINC000252488554 569289426 /nfs/dbraw/zinc/28/94/26/569289426.db2.gz IUPXWOMDWICVDF-UHFFFAOYSA-N 0 2 417.921 3.704 50 0 HHAALN CN(c1ncc(S(N)(=O)=O)s1)[C@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000252511528 569291823 /nfs/dbraw/zinc/29/18/23/569291823.db2.gz HRFVSCMIRSDHSC-STQMWFEESA-N 0 2 405.467 3.582 50 0 HHAALN COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1 ZINC000013116184 569291829 /nfs/dbraw/zinc/29/18/29/569291829.db2.gz PTCFPQFBIUFIAV-UHFFFAOYSA-N 0 2 413.499 3.641 50 0 HHAALN COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc2c1OCO2 ZINC000253401390 569365641 /nfs/dbraw/zinc/36/56/41/569365641.db2.gz FOUYCNXTGPANDW-MRXNPFEDSA-N 0 2 418.401 3.802 50 0 biogenic HHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(N(C)C)cc1 ZINC000008604782 571091585 /nfs/dbraw/zinc/09/15/85/571091585.db2.gz HZCMVMNNPBYDCM-UHFFFAOYSA-N 0 2 404.513 3.945 50 0 HHAALN CCCc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)s1 ZINC000040145337 571195458 /nfs/dbraw/zinc/19/54/58/571195458.db2.gz ZGJVFYITXBWNQM-UHFFFAOYSA-N 0 2 408.530 3.605 50 0 HHAALN CN1c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2OCC(C)(C)C1=O ZINC000009165679 571232535 /nfs/dbraw/zinc/23/25/35/571232535.db2.gz RBEHJODUJPHCQB-UHFFFAOYSA-N 0 2 400.909 3.584 50 0 HHAALN O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1c(Cl)cccc1Cl ZINC000009305484 571246517 /nfs/dbraw/zinc/24/65/17/571246517.db2.gz NRBJVKRTSKDPFQ-UHFFFAOYSA-N 0 2 421.309 3.793 50 0 HHAALN COCCn1cc(C(=O)c2cc(Cl)ccc2O)cc1-c1nc2ccccc2c(=O)[nH]1 ZINC000009645030 571276136 /nfs/dbraw/zinc/27/61/36/571276136.db2.gz OHMZFZCNZDNBPT-UHFFFAOYSA-N 0 2 423.856 3.628 50 0 HHAALN Cc1sc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2c1-c1ccccc1 ZINC000017082274 571314162 /nfs/dbraw/zinc/31/41/62/571314162.db2.gz RYFPBHQCTJSCAQ-UHFFFAOYSA-N 0 2 401.557 3.818 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000000631274 557026817 /nfs/dbraw/zinc/02/68/17/557026817.db2.gz YBTMFJXOSYKARJ-UHFFFAOYSA-N 0 2 416.890 3.800 50 0 HHAALN CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc2oc(C(=O)OC)cc2c1 ZINC000000636554 557029739 /nfs/dbraw/zinc/02/97/39/557029739.db2.gz ALUGCEKJCHQPJU-UHFFFAOYSA-N 0 2 408.362 3.875 50 0 HHAALN CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[nH]2)c1 ZINC000034764417 557461460 /nfs/dbraw/zinc/46/14/60/557461460.db2.gz JLUMYSXTAQSUOR-UHFFFAOYSA-N 0 2 418.497 3.549 50 0 HHAALN Cc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1Cl ZINC000034767871 557462689 /nfs/dbraw/zinc/46/26/89/557462689.db2.gz IXLVQKPEXNPYGN-UHFFFAOYSA-N 0 2 410.905 3.888 50 0 HHAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cc(-c2ccccc2)on1)CC[C@@H](C)C3 ZINC000002797100 557765562 /nfs/dbraw/zinc/76/55/62/557765562.db2.gz UMXMZVXEMFGCLJ-GFCCVEGCSA-N 0 2 420.494 3.930 50 0 HHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1c[nH]c3ccc(OC)cc13)c2=O ZINC000009108910 557824015 /nfs/dbraw/zinc/82/40/15/557824015.db2.gz QWYCGRAYWUOUKP-UHFFFAOYSA-N 0 2 409.467 3.578 50 0 biogenic HHAALN CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1ccccc1F)C(F)(F)F ZINC000012412309 558401244 /nfs/dbraw/zinc/40/12/44/558401244.db2.gz GLFAVKACTYOWPI-KRWDZBQOSA-N 0 2 402.319 3.628 50 0 HHAALN Cc1ccc(Cl)c(NC(=O)COC(=O)C2=NN(c3ccccc3)CC2=O)c1Cl ZINC000013129228 558519551 /nfs/dbraw/zinc/51/95/51/558519551.db2.gz GZTYNIXBBPULGF-UHFFFAOYSA-N 0 2 420.252 3.989 50 0 HHAALN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1 ZINC000002501106 558776493 /nfs/dbraw/zinc/77/64/93/558776493.db2.gz YTLSLXBJQVQBSF-RHSMWYFYSA-N 0 2 424.316 3.825 50 0 HHAALN CCOCCCn1c(=O)c2ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2[nH]c1=S ZINC000004599235 558835069 /nfs/dbraw/zinc/83/50/69/558835069.db2.gz VBVOZXRIKNTSEU-RVKKMQEKSA-N 0 2 417.575 3.666 50 0 HHAALN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000100769565 559140330 /nfs/dbraw/zinc/14/03/30/559140330.db2.gz KUHGVQKCDKDXNU-FHWLQOOXSA-N 0 2 416.308 3.837 50 0 HHAALN CC(C)NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000011695885 559189066 /nfs/dbraw/zinc/18/90/66/559189066.db2.gz ORYMNOUXDFQBDC-UHFFFAOYSA-N 0 2 415.540 3.526 50 0 HHAALN CC(C)NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000011695885 559189068 /nfs/dbraw/zinc/18/90/68/559189068.db2.gz ORYMNOUXDFQBDC-UHFFFAOYSA-N 0 2 415.540 3.526 50 0 HHAALN Cc1cc(=O)n2c(-c3cccc(NS(=O)(=O)c4cccs4)c3)csc2n1 ZINC000011696337 560773885 /nfs/dbraw/zinc/77/38/85/560773885.db2.gz XGLIXWTWKUYZLM-UHFFFAOYSA-N 0 2 403.510 3.594 50 0 HHAALN Cc1ccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccc(Cl)cc2)cc1 ZINC000101582979 560797248 /nfs/dbraw/zinc/79/72/48/560797248.db2.gz PKWJEVIDXCQUKC-UHFFFAOYSA-N 0 2 407.861 3.535 50 0 HHAALN Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101767260 560799847 /nfs/dbraw/zinc/79/98/47/560799847.db2.gz UWUUKXVIXHSSAO-MRXNPFEDSA-N 0 2 413.886 3.791 50 0 HHAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101767260 560799848 /nfs/dbraw/zinc/79/98/48/560799848.db2.gz UWUUKXVIXHSSAO-MRXNPFEDSA-N 0 2 413.886 3.791 50 0 HHAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)NCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000102573121 560816696 /nfs/dbraw/zinc/81/66/96/560816696.db2.gz UMXUKUFUCKMFMG-ZHZULCJRSA-N 0 2 418.453 3.706 50 0 HHAALN CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Br)s3)ccc21 ZINC000046017437 568423753 /nfs/dbraw/zinc/42/37/53/568423753.db2.gz CERIENZQBXESCG-UHFFFAOYSA-N 0 2 419.347 3.708 50 0 HHAALN O=C(Nc1cccnc1)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000020102551 568587907 /nfs/dbraw/zinc/58/79/07/568587907.db2.gz XAAIIHOLDCCEDM-UHFFFAOYSA-N 0 2 402.479 3.575 50 0 HHAALN CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c(N(C)C(=O)OCC)c21 ZINC000000977810 568759657 /nfs/dbraw/zinc/75/96/57/568759657.db2.gz XNVIMGHFOSXCCW-UHFFFAOYSA-N 0 2 413.268 3.724 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)nc(C)n1 ZINC000001088116 568768852 /nfs/dbraw/zinc/76/88/52/568768852.db2.gz FNVFSMBZIPQTMP-VQTJNVASSA-N 0 2 422.510 3.636 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2)nc(C)n1 ZINC000001088117 568768992 /nfs/dbraw/zinc/76/89/92/568768992.db2.gz FNVFSMBZIPQTMP-UXHICEINSA-N 0 2 422.510 3.636 50 0 HHAALN Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc(C(F)(F)F)ccc2-n2cc[nH+]c2)cc1 ZINC000006025926 568835781 /nfs/dbraw/zinc/83/57/81/568835781.db2.gz LNVOXYQMYVXKFX-UHFFFAOYSA-N 0 2 424.404 3.710 50 0 HHAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 ZINC000012605033 568870868 /nfs/dbraw/zinc/87/08/68/568870868.db2.gz UWELLZQJLIRMHF-UHFFFAOYSA-N 0 2 419.528 3.715 50 0 HHAALN CC(C)(C)SCCOC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000084240991 568944843 /nfs/dbraw/zinc/94/48/43/568944843.db2.gz ROTFOFZIVAFJJV-UHFFFAOYSA-N 0 2 400.547 3.632 50 0 HHAALN COC(=O)c1c(SCC(=O)Nc2ccc(C)cc2C)[nH]c2ccc(C)cc2c1=O ZINC000015731503 568982025 /nfs/dbraw/zinc/98/20/25/568982025.db2.gz HRRNXPXCOHVSDN-UHFFFAOYSA-N 0 2 410.495 3.971 50 0 HHAALN COc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)c(OC)c1 ZINC000035557083 569044659 /nfs/dbraw/zinc/04/46/59/569044659.db2.gz AZIYGIXKZIZWCA-UHFFFAOYSA-N 0 2 421.500 3.884 50 0 HHAALN Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1cccnc1Nc1ccc(Cl)cc1 ZINC000089512443 569062144 /nfs/dbraw/zinc/06/21/44/569062144.db2.gz GJJCJPHZYMERKM-UHFFFAOYSA-N 0 2 412.302 3.975 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)c1 ZINC000064947024 569129162 /nfs/dbraw/zinc/12/91/62/569129162.db2.gz MQHFCDIHIUYRIC-UHFFFAOYSA-N 0 2 401.488 3.616 50 0 HHAALN Cc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1F ZINC000065196284 569194557 /nfs/dbraw/zinc/19/45/57/569194557.db2.gz FZCLWMHKQYIKGC-UHFFFAOYSA-N 0 2 408.520 3.681 50 0 HHAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccccc1Br ZINC000036623984 569212746 /nfs/dbraw/zinc/21/27/46/569212746.db2.gz JJAHKVQQCFCQHI-RHSMWYFYSA-N 0 2 424.316 3.825 50 0 HHAALN Cc1ccnc(-n2cc(S(=O)(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)c1 ZINC000089701867 569262679 /nfs/dbraw/zinc/26/26/79/569262679.db2.gz UGEKTPDDWJZCPI-UHFFFAOYSA-N 0 2 400.357 3.534 50 0 HHAALN CCNC(=O)c1cc(NS(=O)(=O)c2cc(F)ccc2Cl)nc2ccccc21 ZINC000089977500 569270614 /nfs/dbraw/zinc/27/06/14/569270614.db2.gz VOFWMYKWVSBXPI-UHFFFAOYSA-N 0 2 407.854 3.578 50 0 HHAALN COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc(OC)c1O ZINC000253403112 569365920 /nfs/dbraw/zinc/36/59/20/569365920.db2.gz GXSXNKJHXSTFDU-MRXNPFEDSA-N 0 2 420.417 3.787 50 0 biogenic HHAALN Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1C(=O)NCc1cccs1 ZINC000008978878 571198233 /nfs/dbraw/zinc/19/82/33/571198233.db2.gz PMMPWNJCIFVTGD-UHFFFAOYSA-N 0 2 407.542 3.552 50 0 HHAALN CN1c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2OCC(C)(C)C1=O ZINC000009170035 571233673 /nfs/dbraw/zinc/23/36/73/571233673.db2.gz VAIHAUHUMMZPLB-UHFFFAOYSA-N 0 2 400.909 3.584 50 0 HHAALN Cc1cc(C)cc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)c1 ZINC000009761962 571284486 /nfs/dbraw/zinc/28/44/86/571284486.db2.gz YVLWKJQKQPTRQJ-UHFFFAOYSA-N 0 2 409.920 3.799 50 0 HHAALN Cc1ccc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)c(C)c1 ZINC000009761961 571284538 /nfs/dbraw/zinc/28/45/38/571284538.db2.gz GWJWLTGMLVQFMU-UHFFFAOYSA-N 0 2 409.920 3.799 50 0 HHAALN CCOc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000009829538 571287427 /nfs/dbraw/zinc/28/74/27/571287427.db2.gz KSLMCHLGRSLKHR-UHFFFAOYSA-N 0 2 417.512 3.524 50 0 HHAALN CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1 ZINC000045961779 518445941 /nfs/dbraw/zinc/44/59/41/518445941.db2.gz MBUUWTHZSAUWHF-UHFFFAOYSA-N 0 2 406.529 3.768 50 0 HHAALN COC(=O)c1ccccc1S(=O)(=O)Nc1ccccc1SCC(F)(F)F ZINC000032899947 522290546 /nfs/dbraw/zinc/29/05/46/522290546.db2.gz IFDNHUOLRYBVQX-UHFFFAOYSA-N 0 2 405.419 3.928 50 0 HHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccs3)cc2)nc(C)n1 ZINC000000671454 557049367 /nfs/dbraw/zinc/04/93/67/557049367.db2.gz NXKFJXUBTADLSF-JXMROGBWSA-N 0 2 414.512 3.608 50 0 HHAALN Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1 ZINC000000996215 557137545 /nfs/dbraw/zinc/13/75/45/557137545.db2.gz XHHFJNXTBKICKC-UHFFFAOYSA-N 0 2 418.478 3.991 50 0 HHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)cc1 ZINC000034763340 557460683 /nfs/dbraw/zinc/46/06/83/557460683.db2.gz WLPWYFZLLOQGDQ-UHFFFAOYSA-N 0 2 424.476 3.811 50 0 HHAALN O=C(CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O)NCc1ccccc1 ZINC000034768126 557462915 /nfs/dbraw/zinc/46/29/15/557462915.db2.gz QUCPOZAONCQFTM-UHFFFAOYSA-N 0 2 402.376 3.512 50 0 HHAALN CCN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)Nc1cc(Cl)ccc1O ZINC000008715471 557801318 /nfs/dbraw/zinc/80/13/18/557801318.db2.gz UVQXDEYEXQKIKZ-UHFFFAOYSA-N 0 2 402.859 3.980 50 0 HHAALN CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2C)cc1 ZINC000009238987 557832189 /nfs/dbraw/zinc/83/21/89/557832189.db2.gz LTMSSVQDQSZYPU-MOPGFXCFSA-N 0 2 409.515 3.691 50 0 HHAALN O=C(Nc1nnc(C2CC2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000021293544 558435140 /nfs/dbraw/zinc/43/51/40/558435140.db2.gz LSHNAMVAWZISDQ-UHFFFAOYSA-N 0 2 406.514 3.530 50 0 HHAALN CCOc1ccc(COc2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)cc1OCC ZINC000013961495 558609181 /nfs/dbraw/zinc/60/91/81/558609181.db2.gz PROCNAZBPOOCPM-XLIONFOSSA-N 0 2 403.500 3.851 50 0 HHAALN O=S(=O)(Nc1nc2ccccc2nc1NC[C@H]1CCCO1)c1cccc(Cl)c1 ZINC000016955811 558809949 /nfs/dbraw/zinc/80/99/49/558809949.db2.gz MOCUGJSRQUTEEZ-CQSZACIVSA-N 0 2 418.906 3.675 50 0 HHAALN CCOC(=O)c1c(-c2cccs2)csc1NC=C1C(=O)N=C(S)NC1=O ZINC000016956698 558810253 /nfs/dbraw/zinc/81/02/53/558810253.db2.gz IAJASUMNJJGBNV-UHFFFAOYSA-N 0 2 407.498 3.732 50 0 HHAALN CCSc1nnc(-c2ccccc2NC(=O)Cc2cccc(F)c2F)c(=O)[nH]1 ZINC000055061107 558871302 /nfs/dbraw/zinc/87/13/02/558871302.db2.gz QEQIRTDXTYOFCA-UHFFFAOYSA-N 0 2 402.426 3.816 50 0 HHAALN CCn1c(CCc2ccccc2NS(=O)(=O)c2c(C)n[nH]c2C)nc2ccccc21 ZINC000033275356 559034985 /nfs/dbraw/zinc/03/49/85/559034985.db2.gz JZUOXRLUDMNKBO-UHFFFAOYSA-N 0 2 423.542 3.982 50 0 HHAALN Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nn12 ZINC000005150862 559253716 /nfs/dbraw/zinc/25/37/16/559253716.db2.gz LNYZHSOFJULTMW-UHFFFAOYSA-N 0 2 405.892 3.615 50 0 HHAALN CCOc1cc2c(cc1NS(=O)(=O)c1ccccc1Br)O[C@H](C)C2 ZINC000017520623 560717740 /nfs/dbraw/zinc/71/77/40/560717740.db2.gz AMGFQKNFLAYLHP-LLVKDONJSA-N 0 2 412.305 3.972 50 0 HHAALN COc1ccc2nc(-c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)cn2n1 ZINC000011693552 560773675 /nfs/dbraw/zinc/77/36/75/560773675.db2.gz ZOVSODSJMQUYHS-UHFFFAOYSA-N 0 2 420.903 3.921 50 0 HHAALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101456095 560795336 /nfs/dbraw/zinc/79/53/36/560795336.db2.gz APPRWOYPIYLXIJ-OAHLLOKOSA-N 0 2 420.922 3.763 50 0 HHAALN Cc1ccc(C2=Nc3nc(NS(C)(=O)=O)nn3[C@@H](c3ccccc3Cl)C2)cc1 ZINC000101528170 560797025 /nfs/dbraw/zinc/79/70/25/560797025.db2.gz FJEMUVUKDZBLMO-QGZVFWFLSA-N 0 2 415.906 3.667 50 0 HHAALN Cc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)s1 ZINC000101766384 560799675 /nfs/dbraw/zinc/79/96/75/560799675.db2.gz LOWBULKGKNSNRQ-MRXNPFEDSA-N 0 2 413.524 3.517 50 0 HHAALN CC[C@@H](C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1ccc(F)cc1)c1ccccc1 ZINC000101802081 560802043 /nfs/dbraw/zinc/80/20/43/560802043.db2.gz YTLYYCMOMPTOCM-LJQANCHMSA-N 0 2 419.460 3.592 50 0 HHAALN CC[C@H](C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1cccc(C)c1)c1ccccc1 ZINC000101802293 560802132 /nfs/dbraw/zinc/80/21/32/560802132.db2.gz ZFNXIYKSHPIQKY-FQEVSTJZSA-N 0 2 415.497 3.761 50 0 HHAALN CCc1ccc([C@@H](C)NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)cc1 ZINC000102288748 560809630 /nfs/dbraw/zinc/80/96/30/560809630.db2.gz MBYOVOCZTSKACV-CQSZACIVSA-N 0 2 401.532 3.596 50 0 HHAALN Cc1cc(C)nc(Nc2nc(CC(=O)Nc3nc4c(s3)CCCC4)cs2)n1 ZINC000049029446 568445674 /nfs/dbraw/zinc/44/56/74/568445674.db2.gz GPXVCNHUQOAPHB-UHFFFAOYSA-N 0 2 400.533 3.810 50 0 HHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)s2)on1 ZINC000020994832 568656466 /nfs/dbraw/zinc/65/64/66/568656466.db2.gz QSNPCYUPZGHOKS-UHFFFAOYSA-N 0 2 420.468 3.583 50 0 HHAALN Cc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000002970905 568831793 /nfs/dbraw/zinc/83/17/93/568831793.db2.gz AZXPXHXFWDYIIA-UHFFFAOYSA-N 0 2 405.479 3.565 50 0 HHAALN CCCCCNC(=O)CCn1c(=O)c2cc(OCC)c(OCC)cc2[nH]c1=S ZINC000003010321 568838059 /nfs/dbraw/zinc/83/80/59/568838059.db2.gz MNFZBLZZRTUWMK-UHFFFAOYSA-N 0 2 407.536 3.553 50 0 HHAALN COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc2c[nH]nc2c1 ZINC000012520028 568840974 /nfs/dbraw/zinc/84/09/74/568840974.db2.gz HTIYJSUJHSZAKB-UHFFFAOYSA-N 0 2 416.684 3.788 50 0 HHAALN CN1C(=O)N[C@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162481 568947545 /nfs/dbraw/zinc/94/75/45/568947545.db2.gz HKYOQLBETOAUGB-IOASZLSFSA-N 0 2 418.824 3.848 50 0 HHAALN COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 ZINC000004317298 568962667 /nfs/dbraw/zinc/96/26/67/568962667.db2.gz RIMIMVXKZBPEDI-UHFFFAOYSA-N 0 2 416.890 3.561 50 0 HHAALN O=C(Cc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008195575 568982360 /nfs/dbraw/zinc/98/23/60/568982360.db2.gz PPBJGVZKNMQFQT-UHFFFAOYSA-N 0 2 413.524 3.614 50 0 HHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000064774702 569093395 /nfs/dbraw/zinc/09/33/95/569093395.db2.gz BRJZGYPFQMETLT-UHFFFAOYSA-N 0 2 423.498 3.550 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)c1 ZINC000064837396 569104393 /nfs/dbraw/zinc/10/43/93/569104393.db2.gz LMRYAOJGMVIRDI-UHFFFAOYSA-N 0 2 418.471 3.785 50 0 HHAALN Cc1nn(C)c(C)c1NS(=O)(=O)c1c[nH]nc1-c1cc(F)c(Cl)cc1Cl ZINC000170610544 569245275 /nfs/dbraw/zinc/24/52/75/569245275.db2.gz CFXGBGSGXMXEDZ-UHFFFAOYSA-N 0 2 418.281 3.674 50 0 HHAALN COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc(OC)c1O ZINC000253403110 569365698 /nfs/dbraw/zinc/36/56/98/569365698.db2.gz GXSXNKJHXSTFDU-INIZCTEOSA-N 0 2 420.417 3.787 50 0 biogenic HHAALN CN1C(=S)N(C)[C@](O)(C(F)(F)F)C(=C(O)c2cccs2)[C@H]1c1ccccc1 ZINC000013109409 569409292 /nfs/dbraw/zinc/40/92/92/569409292.db2.gz XYOWVOQYORCUKY-CKEIUWERSA-N 0 2 414.474 3.701 50 0 HHAALN CC(=O)c1cccc(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)c1 ZINC000013348641 569411027 /nfs/dbraw/zinc/41/10/27/569411027.db2.gz OMVKUBQFLIUGIP-UHFFFAOYSA-N 0 2 404.473 3.514 50 0 HHAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000009002278 571209818 /nfs/dbraw/zinc/20/98/18/571209818.db2.gz HONOBMZXQMENDV-UHFFFAOYSA-N 0 2 403.481 3.915 50 0 HHAALN O=C(C[C@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000009200270 571236122 /nfs/dbraw/zinc/23/61/22/571236122.db2.gz CQJLNWNKBLFOIF-OAHLLOKOSA-N 0 2 416.865 3.967 50 0 HHAALN O=C(CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000009200270 571236124 /nfs/dbraw/zinc/23/61/24/571236124.db2.gz CQJLNWNKBLFOIF-OAHLLOKOSA-N 0 2 416.865 3.967 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccccc3C)cs2)cc1 ZINC000009828580 571286841 /nfs/dbraw/zinc/28/68/41/571286841.db2.gz UOGVHDKQUXOILB-UHFFFAOYSA-N 0 2 401.513 3.742 50 0 HHAALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(/C=C\c2ccccn2)c1 ZINC000096930703 969057133 /nfs/dbraw/zinc/05/71/33/969057133.db2.gz DLTCFGQNYSPEAJ-HJWRWDBZSA-N 0 2 400.481 3.901 50 0 HHAALN COc1ccc(Br)cc1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000009243724 536639345 /nfs/dbraw/zinc/63/93/45/536639345.db2.gz OISPULIXKKTGRZ-UHFFFAOYSA-N 0 2 421.291 3.605 50 0 HHAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OC ZINC000004705128 536816652 /nfs/dbraw/zinc/81/66/52/536816652.db2.gz YNEARUGGELXGLL-UHFFFAOYSA-N 0 2 406.866 3.504 50 0 HHAALN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000004411728 557552803 /nfs/dbraw/zinc/55/28/03/557552803.db2.gz KQDZPCWIFLSWTB-SFHVURJKSA-N 0 2 415.471 3.580 50 0 HHAALN CCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000007361576 557739678 /nfs/dbraw/zinc/73/96/78/557739678.db2.gz GSSGEDITSKSQOB-UHFFFAOYSA-N 0 2 417.512 3.985 50 0 HHAALN CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 ZINC000009238979 557832146 /nfs/dbraw/zinc/83/21/46/557832146.db2.gz MSTOGTUWDAPIDG-MOPGFXCFSA-N 0 2 409.515 3.691 50 0 HHAALN CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2CC)cc1 ZINC000009238945 557832226 /nfs/dbraw/zinc/83/22/26/557832226.db2.gz DETAEWBQDRDBMV-PMACEKPBSA-N 0 2 423.542 3.945 50 0 HHAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)c(Cl)c1)N1CCOCC1)S2 ZINC000022854292 557840208 /nfs/dbraw/zinc/84/02/08/557840208.db2.gz VZRJYVKCLZGNOA-AWEZNQCLSA-N 0 2 413.330 3.787 50 0 HHAALN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cnn(-c2ccc(C)cc2)c1C ZINC000024772733 558612080 /nfs/dbraw/zinc/61/20/80/558612080.db2.gz RLJKGMVARIJYRG-UHFFFAOYSA-N 0 2 421.526 3.840 50 0 HHAALN Cc1cccc2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccco4)C3=O)c(Cl)c21 ZINC000024834134 558615741 /nfs/dbraw/zinc/61/57/41/558615741.db2.gz XRDOGSBYAMWOPT-SFHVURJKSA-N 0 2 403.847 3.568 50 0 HHAALN Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000004521952 558652775 /nfs/dbraw/zinc/65/27/75/558652775.db2.gz NPDDPEWNXUMDNZ-UHFFFAOYSA-N 0 2 408.526 3.658 50 0 HHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCC[C@H]2C)ccc1F ZINC000015797332 558753736 /nfs/dbraw/zinc/75/37/36/558753736.db2.gz DJGKXTBGNPPUMA-PBHICJAKSA-N 0 2 420.506 3.944 50 0 HHAALN O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)NCC1CCCCC1 ZINC000034768472 558783809 /nfs/dbraw/zinc/78/38/09/558783809.db2.gz AUKZXFNCJUBANU-UHFFFAOYSA-N 0 2 422.451 3.816 50 0 HHAALN COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c(=O)[nH]2)c1 ZINC000016777137 558806365 /nfs/dbraw/zinc/80/63/65/558806365.db2.gz NKNRLCDTOHQSHW-UHFFFAOYSA-N 0 2 402.863 3.637 50 0 HHAALN COC(=O)c1cc(OC)ccc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000058157306 558903286 /nfs/dbraw/zinc/90/32/86/558903286.db2.gz OTMVJKRNRSHIGU-UHFFFAOYSA-N 0 2 423.796 3.955 50 0 HHAALN CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1 ZINC000033298905 559048119 /nfs/dbraw/zinc/04/81/19/559048119.db2.gz GZTOALMMUUYLJK-UHFFFAOYSA-N 0 2 422.962 3.606 50 0 HHAALN Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)Nc1ccccc1 ZINC000033308062 559052242 /nfs/dbraw/zinc/05/22/42/559052242.db2.gz AKLBJTQYKFLEEG-UHFFFAOYSA-N 0 2 405.483 3.747 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)s1 ZINC000011696441 559189363 /nfs/dbraw/zinc/18/93/63/559189363.db2.gz OVSXLKLPLCFPCH-UHFFFAOYSA-N 0 2 417.537 3.902 50 0 HHAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(C)(=O)=O)nn32)cc1 ZINC000100865757 560761001 /nfs/dbraw/zinc/76/10/01/560761001.db2.gz FMOKTWFFFMQLNQ-QGZVFWFLSA-N 0 2 415.906 3.667 50 0 HHAALN CCCC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(OC)c1 ZINC000021353390 568688018 /nfs/dbraw/zinc/68/80/18/568688018.db2.gz SPEGXBIOKLHGAN-UHFFFAOYSA-N 0 2 405.501 3.844 50 0 HHAALN CN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nc4ccccc4s3)ccc21 ZINC000096183096 568702759 /nfs/dbraw/zinc/70/27/59/568702759.db2.gz WBUBQTYBTJLMRH-UHFFFAOYSA-N 0 2 401.513 3.741 50 0 HHAALN COc1cc(NS(=O)(=O)c2c(C)nn(-c3ccc(Cl)cc3)c2C)cc(OC)c1 ZINC000096357136 568738564 /nfs/dbraw/zinc/73/85/64/568738564.db2.gz SWSFVKPEOZFFLS-UHFFFAOYSA-N 0 2 421.906 3.961 50 0 HHAALN Cc1ccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)cc1Cl ZINC000021777415 568752329 /nfs/dbraw/zinc/75/23/29/568752329.db2.gz JRFGOIXMACYSKV-UHFFFAOYSA-N 0 2 419.915 3.980 50 0 HHAALN CCCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034763811 568825703 /nfs/dbraw/zinc/82/57/03/568825703.db2.gz SYFFVRMTMUYDCS-UHFFFAOYSA-N 0 2 420.513 3.715 50 0 HHAALN COc1ccc(S(=O)(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)cc1OC ZINC000012536170 568845526 /nfs/dbraw/zinc/84/55/26/568845526.db2.gz UQVVSWNUOFAISV-UHFFFAOYSA-N 0 2 401.488 3.616 50 0 HHAALN CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)c1 ZINC000001282221 568910812 /nfs/dbraw/zinc/91/08/12/568910812.db2.gz SXZGJYWBUUJVAE-UHFFFAOYSA-N 0 2 424.482 3.540 50 0 HHAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)cc1 ZINC000085664606 569006536 /nfs/dbraw/zinc/00/65/36/569006536.db2.gz DDRWLHHKICGTAL-UHFFFAOYSA-N 0 2 403.407 3.966 50 0 HHAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)cc1 ZINC000085664606 569006537 /nfs/dbraw/zinc/00/65/37/569006537.db2.gz DDRWLHHKICGTAL-UHFFFAOYSA-N 0 2 403.407 3.966 50 0 HHAALN CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1ccc(F)cc1F)C(F)(F)F ZINC000002050569 569072312 /nfs/dbraw/zinc/07/23/12/569072312.db2.gz GTQROIONOSVKNR-KRWDZBQOSA-N 0 2 420.309 3.768 50 0 HHAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(Cl)cc3)c2C)cc1OC ZINC000064947312 569129150 /nfs/dbraw/zinc/12/91/50/569129150.db2.gz JMWYQFATYFQLMM-UHFFFAOYSA-N 0 2 421.906 3.961 50 0 HHAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(-c3ccno3)cc2OC)c1 ZINC000064979593 569141014 /nfs/dbraw/zinc/14/10/14/569141014.db2.gz AYIZNYOFPVURBS-UHFFFAOYSA-N 0 2 418.471 3.948 50 0 HHAALN COc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1cccnc1 ZINC000064988101 569145650 /nfs/dbraw/zinc/14/56/50/569145650.db2.gz GHIRMLSBGQQMSR-UHFFFAOYSA-N 0 2 408.439 3.608 50 0 HHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(C)cs3)n(C)c2C)c1 ZINC000065009017 569153348 /nfs/dbraw/zinc/15/33/48/569153348.db2.gz XRKGHFSRVDFCGL-UHFFFAOYSA-N 0 2 407.517 3.583 50 0 HHAALN CCCn1nccc1-c1csc(S(=O)(=O)Nc2cccc(C(=O)OC)c2)c1 ZINC000065112609 569180643 /nfs/dbraw/zinc/18/06/43/569180643.db2.gz KMPZIEIIQJJFHK-UHFFFAOYSA-N 0 2 405.501 3.609 50 0 HHAALN CCc1nn2c(nc(C)c2S(=O)(=O)Nc2cccc(C(F)(F)F)c2C)s1 ZINC000065183804 569191105 /nfs/dbraw/zinc/19/11/05/569191105.db2.gz VOSOERSJKQVSRL-UHFFFAOYSA-N 0 2 404.439 3.790 50 0 HHAALN COC(=O)c1cccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C(C)C)nn32)c1 ZINC000065184050 569191067 /nfs/dbraw/zinc/19/10/67/569191067.db2.gz YDTLWARKQJUYFD-UHFFFAOYSA-N 0 2 422.532 3.625 50 0 HHAALN COC(=O)c1ccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C(C)C)nn32)cc1 ZINC000065184043 569191113 /nfs/dbraw/zinc/19/11/13/569191113.db2.gz ZPDRDCSIARZIIT-UHFFFAOYSA-N 0 2 422.532 3.625 50 0 HHAALN CSc1cccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)c1 ZINC000065196229 569194581 /nfs/dbraw/zinc/19/45/81/569194581.db2.gz GWNGFZVNXSTOTJ-UHFFFAOYSA-N 0 2 408.570 3.566 50 0 HHAALN O=C(C1CCC1)N1CCc2sc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C1 ZINC000065196264 569194598 /nfs/dbraw/zinc/19/45/98/569194598.db2.gz VKOKVAAVYAWKAZ-UHFFFAOYSA-N 0 2 410.948 3.887 50 0 HHAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc(Br)cc1 ZINC000036623938 569212755 /nfs/dbraw/zinc/21/27/55/569212755.db2.gz BJTLMAOICKYRIN-WBVHZDCISA-N 0 2 424.316 3.825 50 0 HHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Br)cc3nc(C)oc32)cc1 ZINC000170600428 569242971 /nfs/dbraw/zinc/24/29/71/569242971.db2.gz AVVYLABDOJNVCO-UHFFFAOYSA-N 0 2 424.276 3.658 50 0 HHAALN O=C(C1CCCC1)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21 ZINC000013696325 569257181 /nfs/dbraw/zinc/25/71/81/569257181.db2.gz XPHAXNRNNYKBDC-UHFFFAOYSA-N 0 2 406.454 3.845 50 0 HHAALN COc1cccc(OC)c1C(=O)Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000027528413 569364273 /nfs/dbraw/zinc/36/42/73/569364273.db2.gz IWVLLQWNJSXJDN-UHFFFAOYSA-N 0 2 407.470 3.845 50 0 HHAALN Cn1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cn1 ZINC000253410093 569366635 /nfs/dbraw/zinc/36/66/35/569366635.db2.gz MVLZRHJIQUMZRO-CQSZACIVSA-N 0 2 422.824 3.994 50 0 biogenic HHAALN CCOC(=O)[C@@](NC(=O)OCc1ccccc1)(Nc1ccccc1F)C(F)(F)F ZINC000002322937 569375248 /nfs/dbraw/zinc/37/52/48/569375248.db2.gz UYNCYADEHUHSIK-SFHVURJKSA-N 0 2 414.355 3.986 50 0 HHAALN O=S(=O)(Nc1noc(-c2ccccc2F)n1)c1ccc(OC(F)(F)F)cc1 ZINC000328594127 569415668 /nfs/dbraw/zinc/41/56/68/569415668.db2.gz SAGOMCXIDIPTAG-UHFFFAOYSA-N 0 2 403.313 3.575 50 0 HHAALN Cc1nc(NS(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)nc2c1CCCC2 ZINC000328594492 569415729 /nfs/dbraw/zinc/41/57/29/569415729.db2.gz NZVWDGITZTWKDI-UHFFFAOYSA-N 0 2 421.482 3.668 50 0 HHAALN O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)c1cc(-c2ccccc2)cc(Cl)c1O ZINC000078995684 569423165 /nfs/dbraw/zinc/42/31/65/569423165.db2.gz MCABNAZCQOSVSU-HNNXBMFYSA-N 0 2 412.795 3.606 50 0 HHAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)[C@H]1C ZINC000334158715 571050400 /nfs/dbraw/zinc/05/04/00/571050400.db2.gz BMKOENPMJIDQAP-GLJUWKHASA-N 0 2 411.527 3.881 50 0 HHAALN CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccc(C)cc3nc21 ZINC000009449318 571259850 /nfs/dbraw/zinc/25/98/50/571259850.db2.gz WAWKTTIREKXUHY-UHFFFAOYSA-N 0 2 423.498 3.672 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)s2)c1 ZINC000009686667 571279973 /nfs/dbraw/zinc/27/99/73/571279973.db2.gz XFJSTRXSNOPVGI-UHFFFAOYSA-N 0 2 405.501 3.733 50 0 HHAALN CCc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000009828581 571286796 /nfs/dbraw/zinc/28/67/96/571286796.db2.gz WBIREXJZDAVGFM-UHFFFAOYSA-N 0 2 415.540 3.996 50 0 HHAALN CSc1cccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)c1 ZINC000009828736 571286917 /nfs/dbraw/zinc/28/69/17/571286917.db2.gz RSYKMXSWBROOBG-UHFFFAOYSA-N 0 2 419.553 3.847 50 0 HHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)cc1 ZINC000009828598 571287056 /nfs/dbraw/zinc/28/70/56/571287056.db2.gz VYWPVYDNYAMVBY-UHFFFAOYSA-N 0 2 419.503 3.881 50 0 HHAALN CCc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000009828705 571287058 /nfs/dbraw/zinc/28/70/58/571287058.db2.gz JZUYPOZIEULPRQ-UHFFFAOYSA-N 0 2 401.513 3.688 50 0 HHAALN CCCOc1cccc(-c2nnc(CCC(=O)Nc3ccc(OC)cc3)c(=O)[nH]2)c1 ZINC000034765231 571316528 /nfs/dbraw/zinc/31/65/28/571316528.db2.gz KHFICJAKXMYKOJ-UHFFFAOYSA-N 0 2 408.458 3.613 50 0 HHAALN COc1ccc(NC(=O)c2nn(C)c3c2Cc2cc(OC)c(OC)cc2-3)cc1Cl ZINC000032095438 524656935 /nfs/dbraw/zinc/65/69/35/524656935.db2.gz WYCGRFWDYNHRCL-UHFFFAOYSA-N 0 2 413.861 3.923 50 0 HHAALN COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000955940 557126111 /nfs/dbraw/zinc/12/61/11/557126111.db2.gz BQDPTAXHPKZZRY-NYYWCZLTSA-N 0 2 415.496 3.604 50 0 HHAALN CCOc1ccccc1C(=O)NC([N-]c1nccc[nH+]1)(C(F)(F)F)C(F)(F)F ZINC000001044122 557155227 /nfs/dbraw/zinc/15/52/27/557155227.db2.gz CXQDPMAKEBUCJN-UHFFFAOYSA-N 0 2 408.302 3.538 50 0 HHAALN Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002846609 557402986 /nfs/dbraw/zinc/40/29/86/557402986.db2.gz IVVGTHRWTCLZDD-UHFFFAOYSA-N 0 2 419.553 3.983 50 0 HHAALN O=C(CCc1nnc(-c2ccccc2F)[nH]c1=O)NCc1cccc(C(F)(F)F)c1 ZINC000034767753 557462672 /nfs/dbraw/zinc/46/26/72/557462672.db2.gz LVBUPOFGFRXXDX-UHFFFAOYSA-N 0 2 420.366 3.651 50 0 HHAALN COCCCn1c(=O)c2ccc(C(=O)Nc3nc(C(C)C)cs3)cc2[nH]c1=S ZINC000010557291 557537057 /nfs/dbraw/zinc/53/70/57/557537057.db2.gz MXVDKENDNWIYLV-UHFFFAOYSA-N 0 2 418.544 3.928 50 0 HHAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)cc1Cl)N1CCOCC1)S2 ZINC000022854286 557840307 /nfs/dbraw/zinc/84/03/07/557840307.db2.gz CTTQLPDLCHFVJG-AWEZNQCLSA-N 0 2 413.330 3.787 50 0 HHAALN COc1ccc(C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000013164470 558524984 /nfs/dbraw/zinc/52/49/84/558524984.db2.gz INWQAFUWIMXJTL-OAHLLOKOSA-N 0 2 419.300 3.875 50 0 HHAALN CC(=O)c1sc(NC(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)nc1C ZINC000013552285 558539422 /nfs/dbraw/zinc/53/94/22/558539422.db2.gz RVDMGYBMPOVELQ-UHFFFAOYSA-N 0 2 406.847 3.609 50 0 HHAALN CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(-c3ccc(Cl)cc3)o1)C2=O ZINC000014129332 558623915 /nfs/dbraw/zinc/62/39/15/558623915.db2.gz WHEHMYXVZDQEHE-UHFFFAOYSA-N 0 2 401.850 3.746 50 0 HHAALN C[C@@H]1CCc2[nH]c3c(cccc3C(=O)N(C)Cc3nc(=O)c4sccc4[nH]3)c2C1 ZINC000030563214 558732860 /nfs/dbraw/zinc/73/28/60/558732860.db2.gz PRQUDAFYPOFHHW-GFCCVEGCSA-N 0 2 406.511 3.863 50 0 HHAALN COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2=O)cc1 ZINC000016776939 558806347 /nfs/dbraw/zinc/80/63/47/558806347.db2.gz KKYSETJUAGMCSD-UHFFFAOYSA-N 0 2 416.890 3.561 50 0 HHAALN CCOc1ccc(-c2cc3c(SCC(=O)Nc4cc(C)[nH]n4)nccn3n2)cc1 ZINC000072328566 558864054 /nfs/dbraw/zinc/86/40/54/558864054.db2.gz VHKVKMSHNPVIIP-UHFFFAOYSA-N 0 2 408.487 3.557 50 0 HHAALN O=C(Nc1ccccc1F)c1nnc(C2CCN(C(=O)c3ccccc3)CC2)s1 ZINC000033272973 559034497 /nfs/dbraw/zinc/03/44/97/559034497.db2.gz VDUGAZATRUGWPK-UHFFFAOYSA-N 0 2 410.474 3.949 50 0 HHAALN O=C(CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S)NC[C@H]1CCCO1 ZINC000004793232 559065859 /nfs/dbraw/zinc/06/58/59/559065859.db2.gz WBGDVGIAVALECI-CYBMUJFWSA-N 0 2 417.556 3.739 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100068860 559129306 /nfs/dbraw/zinc/12/93/06/559129306.db2.gz UTGGAGXJTLTAFF-CQSZACIVSA-N 0 2 422.441 3.682 50 0 HHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cccc(C)c2)C1=O ZINC000100134602 559130254 /nfs/dbraw/zinc/13/02/54/559130254.db2.gz NXEHVCLUAICJTR-OAHLLOKOSA-N 0 2 418.478 3.852 50 0 HHAALN C[C@@H](NC(=O)c1cc(Br)cc(Br)c1O)c1ccncc1 ZINC000005226855 560546251 /nfs/dbraw/zinc/54/62/51/560546251.db2.gz HOCSGZICPRCWCC-MRVPVSSYSA-N 0 2 400.070 3.803 50 0 HHAALN Cc1cc(=O)n2nc(CN(C(=O)c3ccccc3C)c3ccc(Cl)cc3)[nH]c2n1 ZINC000101802164 560801972 /nfs/dbraw/zinc/80/19/72/560801972.db2.gz NHGALBWAPAPTHW-UHFFFAOYSA-N 0 2 407.861 3.535 50 0 HHAALN CC[C@@H](C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1cccc(C)c1)c1ccccc1 ZINC000101802296 560802150 /nfs/dbraw/zinc/80/21/50/560802150.db2.gz ZFNXIYKSHPIQKY-HXUWFJFHSA-N 0 2 415.497 3.761 50 0 HHAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)N1CCCC1 ZINC000101833028 560803033 /nfs/dbraw/zinc/80/30/33/560803033.db2.gz CXCINOJUUZFMIN-UHFFFAOYSA-N 0 2 400.479 3.704 50 0 HHAALN O=C(Nc1ccccc1SCc1cc(=O)n2nc[nH]c2n1)c1cccc(Cl)c1 ZINC000101971414 560804813 /nfs/dbraw/zinc/80/48/13/560804813.db2.gz IGZWAUQDMFOVLG-UHFFFAOYSA-N 0 2 411.874 3.616 50 0 HHAALN CCc1ccc(S(=O)(=O)Nc2ccc([N@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000033007344 568510140 /nfs/dbraw/zinc/51/01/40/568510140.db2.gz AZSMGGBSAAQGLG-OAHLLOKOSA-N 0 2 402.516 3.984 50 0 HHAALN Cn1ccnc1-c1cccc(NS(=O)(=O)c2cccc(Br)c2F)c1 ZINC000225399206 568633927 /nfs/dbraw/zinc/63/39/27/568633927.db2.gz BZXPNRBVVMULIE-UHFFFAOYSA-N 0 2 410.268 3.790 50 0 HHAALN CCc1ccc(NC(=O)CSc2[nH]c3ccc(C)cc3c(=O)c2C(=O)OC)cc1 ZINC000020981966 568654411 /nfs/dbraw/zinc/65/44/11/568654411.db2.gz KNGBFGGKODMRLS-UHFFFAOYSA-N 0 2 410.495 3.916 50 0 HHAALN Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1C(=O)N1CCCC1 ZINC000020989766 568655526 /nfs/dbraw/zinc/65/55/26/568655526.db2.gz FDJKDNBOPWANBJ-UHFFFAOYSA-N 0 2 415.437 3.687 50 0 HHAALN Cn1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc21 ZINC000012507829 568839889 /nfs/dbraw/zinc/83/98/89/568839889.db2.gz ULZISGPKIKQPGB-UHFFFAOYSA-N 0 2 412.496 3.688 50 0 HHAALN COc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)ccc1N1CCCC1=O ZINC000012508627 568840097 /nfs/dbraw/zinc/84/00/97/568840097.db2.gz WWLLLDSBFBAKFS-UHFFFAOYSA-N 0 2 421.327 3.991 50 0 HHAALN COc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003434533 568902617 /nfs/dbraw/zinc/90/26/17/568902617.db2.gz VSNCPMIBQWKJEU-UHFFFAOYSA-N 0 2 404.473 3.597 50 0 HHAALN CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1 ZINC000004001653 568932669 /nfs/dbraw/zinc/93/26/69/568932669.db2.gz BNCLBEVTLPKOFN-UHFFFAOYSA-N 0 2 413.455 3.547 50 0 HHAALN Cc1ccnc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000004147829 568946670 /nfs/dbraw/zinc/94/66/70/568946670.db2.gz RSTLFRZLTULWNX-UHFFFAOYSA-N 0 2 406.099 3.716 50 0 HHAALN CCCCn1c(=O)c(C2=NN[C@H](c3ccc(Br)cc3)C2)c(O)[nH]c1=S ZINC000015834786 569012988 /nfs/dbraw/zinc/01/29/88/569012988.db2.gz GGYMJHFHHGHSBO-LBPRGKRZSA-N 0 2 423.336 3.613 50 0 HHAALN CCCCn1c(O)c(C2=NN[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=S ZINC000015834786 569012989 /nfs/dbraw/zinc/01/29/89/569012989.db2.gz GGYMJHFHHGHSBO-LBPRGKRZSA-N 0 2 423.336 3.613 50 0 HHAALN O=C(/C=C\c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006132639 569014164 /nfs/dbraw/zinc/01/41/64/569014164.db2.gz DGABMSZLOCFUCB-KMKOMSMNSA-N 0 2 403.460 3.735 50 0 HHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2)[nH]c1=O ZINC000035378027 569034481 /nfs/dbraw/zinc/03/44/81/569034481.db2.gz AMSOCJWIMVXDSC-CYBMUJFWSA-N 0 2 423.498 3.712 50 0 HHAALN COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)[nH]c2=O)cc1 ZINC000012986821 569047454 /nfs/dbraw/zinc/04/74/54/569047454.db2.gz FCSLHGSTYMAMPM-GOSISDBHSA-N 0 2 422.510 3.539 50 0 HHAALN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006471720 569058060 /nfs/dbraw/zinc/05/80/60/569058060.db2.gz DUZPIPSUWJYNSN-UHFFFAOYSA-N 0 2 402.453 3.530 50 0 HHAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3nnc(C4CC4)o3)s2)c1 ZINC000064920180 569121046 /nfs/dbraw/zinc/12/10/46/569121046.db2.gz DMXJRNKSNKQVDP-UHFFFAOYSA-N 0 2 419.484 3.653 50 0 HHAALN Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)s2)o1 ZINC000064920089 569121133 /nfs/dbraw/zinc/12/11/33/569121133.db2.gz IUVNEPHUVBGNNE-UHFFFAOYSA-N 0 2 405.379 3.806 50 0 HHAALN O=C(C1CCC1)N1CCc2sc(S(=O)(=O)Nc3cccc(Cl)c3)cc2C1 ZINC000065196263 569194570 /nfs/dbraw/zinc/19/45/70/569194570.db2.gz CNUQJCIIZADNDQ-UHFFFAOYSA-N 0 2 410.948 3.887 50 0 HHAALN CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 ZINC000065196257 569194611 /nfs/dbraw/zinc/19/46/11/569194611.db2.gz ZSDAINYHBSGSOB-UHFFFAOYSA-N 0 2 408.570 3.566 50 0 HHAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc(Br)cc1 ZINC000036623936 569212730 /nfs/dbraw/zinc/21/27/30/569212730.db2.gz BJTLMAOICKYRIN-NVXWUHKLSA-N 0 2 424.316 3.825 50 0 HHAALN COc1cc(NS(=O)(=O)c2ccccc2Br)c(OC)cc1Cl ZINC000007387470 569236128 /nfs/dbraw/zinc/23/61/28/569236128.db2.gz YFRSNBJQDBZJOT-UHFFFAOYSA-N 0 2 406.685 3.921 50 0 HHAALN COc1ccc(NS(=O)(=O)c2cc(F)ccc2OCC2CC2)c(C(F)(F)F)n1 ZINC000170617343 569248080 /nfs/dbraw/zinc/24/80/80/569248080.db2.gz WROFPVMZSSKORU-UHFFFAOYSA-N 0 2 420.384 3.838 50 0 HHAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1F)c1ccc(F)cc1 ZINC000012525979 569291593 /nfs/dbraw/zinc/29/15/93/569291593.db2.gz 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