smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN1CCN(C(F)(F)c2cc(Cl)nc(Cl)c2C#N)CC1 ZINC001164651131 719329584 /nfs/dbraw/zinc/32/95/84/719329584.db2.gz CQESOHFAQGTAFF-UHFFFAOYSA-N 0 1 363.239 3.583 20 30 FHEDMN CSc1nc(-c2ccccc2)nc(N2CCN(CC(C)C)CC2)c1C#N ZINC001164653961 719335170 /nfs/dbraw/zinc/33/51/70/719335170.db2.gz IZWLWBXKGPRQKG-UHFFFAOYSA-N 0 1 367.522 3.515 20 30 FHEDMN N#Cc1cc(Cl)c(Cl)nc1N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164725943 720384469 /nfs/dbraw/zinc/38/44/69/720384469.db2.gz OGLHBCGCGNGSPZ-JKSUJKDBSA-N 0 1 374.275 3.508 20 30 FHEDMN N#Cc1cnc(Cl)cc1N1CCC[C@]2(CCN2Cc2cccc(F)c2)C1 ZINC001164994698 722193005 /nfs/dbraw/zinc/19/30/05/722193005.db2.gz PFUAGZFZPMZGLZ-FQEVSTJZSA-N 0 1 370.859 3.991 20 30 FHEDMN Cc1cnc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)c(C#N)c1 ZINC001164993171 722193873 /nfs/dbraw/zinc/19/38/73/722193873.db2.gz CGGWFXCSCXMUCR-OAQYLSRUSA-N 0 1 350.441 3.646 20 30 FHEDMN N#Cc1cc(Cl)cc(N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)n1 ZINC001164995662 722197807 /nfs/dbraw/zinc/19/78/07/722197807.db2.gz WTOZDGQZPLTALW-FQEVSTJZSA-N 0 1 370.859 3.991 20 30 FHEDMN Cc1ccc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)nc1C#N ZINC001164995121 722199009 /nfs/dbraw/zinc/19/90/09/722199009.db2.gz RUKTZBUKELGBLT-OAQYLSRUSA-N 0 1 350.441 3.646 20 30 FHEDMN Cc1cc(C#N)cc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)n1 ZINC001164998532 722211451 /nfs/dbraw/zinc/21/14/51/722211451.db2.gz WTSWJHUAQAOQSA-OAQYLSRUSA-N 0 1 350.441 3.646 20 30 FHEDMN N#CCCN(C(=O)CN1CCC[C@H]1Cc1cccc(F)c1)c1ccccc1 ZINC000052034979 936341167 /nfs/dbraw/zinc/34/11/67/936341167.db2.gz OVSUCPCSSIZSRB-NRFANRHFSA-N 0 1 365.452 3.779 20 30 FHEDMN C=CCC[C@H](NC(=O)NCCN1CCC1)c1ccc(C(F)(F)F)cc1 ZINC000506374949 945064572 /nfs/dbraw/zinc/06/45/72/945064572.db2.gz JDDAJLBSEMVZAX-INIZCTEOSA-N 0 1 355.404 3.718 20 30 FHEDMN N#Cc1ccc(N2CCC(c3cc(-c4ccncc4)[nH]n3)CC2)c([N+](=O)[O-])c1 ZINC000583094888 937116532 /nfs/dbraw/zinc/11/65/32/937116532.db2.gz RBLZRDKNWOPTKL-UHFFFAOYSA-N 0 1 374.404 3.636 20 30 FHEDMN Cc1cccc2nc([C@H](C#N)C(=O)c3cccc(NC(=O)[C@H]4C[C@H]4C)c3)[nH]c21 ZINC000605363036 927656639 /nfs/dbraw/zinc/65/66/39/927656639.db2.gz DUAPSXOCFRBCOG-XOKHGSTOSA-N 0 1 372.428 3.956 20 30 FHEDMN CCCCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)cc1 ZINC000471134493 927683681 /nfs/dbraw/zinc/68/36/81/927683681.db2.gz WRXULZLVNBHIGS-UHFFFAOYSA-N 0 1 359.407 3.610 20 30 FHEDMN CN(C)c1ncc(C(=O)C(C#N)c2cc(C(F)(F)F)ccn2)cc1Cl ZINC000654996560 927792238 /nfs/dbraw/zinc/79/22/38/927792238.db2.gz ZQPGSKABSLCWFF-LLVKDONJSA-N 0 1 368.746 3.705 20 30 FHEDMN COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2oc(C)c(C)c2c1 ZINC000187056335 927877310 /nfs/dbraw/zinc/87/73/10/927877310.db2.gz RDJPKQPFUUHSIQ-UHFFFAOYSA-N 0 1 356.403 3.731 20 30 FHEDMN COc1cc(C#N)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000388400630 928839564 /nfs/dbraw/zinc/83/95/64/928839564.db2.gz MGMCDFKTOUOFAA-UHFFFAOYSA-N 0 1 357.218 3.674 20 30 FHEDMN CC(=NNc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1 ZINC000748085602 928896583 /nfs/dbraw/zinc/89/65/83/928896583.db2.gz JKAHUCSZSBOXLX-UHFFFAOYSA-N 0 1 372.475 3.780 20 30 FHEDMN C=CCSCCN[C@H](C(=O)Nc1ccc(OC)cc1)c1ccccc1 ZINC000180216921 929422738 /nfs/dbraw/zinc/42/27/38/929422738.db2.gz BCEPHKJDUYDHEP-IBGZPJMESA-N 0 1 356.491 3.884 20 30 FHEDMN C=CCCCCN1Cc2cc(OC)c(OC)cc2C(=O)C12CCN(C)CC2 ZINC001209206969 929503874 /nfs/dbraw/zinc/50/38/74/929503874.db2.gz FFFYLNXXJWZWOO-UHFFFAOYSA-N 0 1 372.509 3.523 20 30 FHEDMN N#Cc1cc([N+](=O)[O-])cnc1NC[C@H](c1ccccc1Cl)N1CCCC1 ZINC000610317637 929881250 /nfs/dbraw/zinc/88/12/50/929881250.db2.gz MVGBREYPUDYOOJ-QGZVFWFLSA-N 0 1 371.828 3.764 20 30 FHEDMN O=C(/C=C\c1cc2ccccc2o1)c1ccc(O)c(CN2CCOCC2)c1 ZINC000255143598 929967442 /nfs/dbraw/zinc/96/74/42/929967442.db2.gz SKRHOKVQCZKNQT-VURMDHGXSA-N 0 1 363.413 3.867 20 30 FHEDMN C[C@H](N[C@@H](C)c1cccc(C#N)c1)C(=O)N(CCC#N)c1ccc(F)cc1 ZINC000610343867 930043224 /nfs/dbraw/zinc/04/32/24/930043224.db2.gz VHRQVGDXTGXVCT-HOTGVXAUSA-N 0 1 364.424 3.683 20 30 FHEDMN C[C@@H](N[C@H](C)c1cccc(C#N)c1)C(=O)Nc1cccc(Br)c1 ZINC000610343415 930044472 /nfs/dbraw/zinc/04/44/72/930044472.db2.gz GHJMGPATYVMKKQ-CHWSQXEVSA-N 0 1 372.266 3.999 20 30 FHEDMN C[C@@H](N[C@@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1)c1cccc(C#N)c1 ZINC000610346087 930047440 /nfs/dbraw/zinc/04/74/40/930047440.db2.gz KEDOPYXELBYZFY-OLZOCXBDSA-N 0 1 352.825 3.761 20 30 FHEDMN COc1ccc(Cl)cc1NC(=O)[C@H](C)N[C@H](C)c1cccc(C#N)c1 ZINC000610345970 930047922 /nfs/dbraw/zinc/04/79/22/930047922.db2.gz FKFWSLBJQVNVQR-OLZOCXBDSA-N 0 1 357.841 3.898 20 30 FHEDMN CCCn1nc(C)c(C(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)c1C ZINC000134155041 930317660 /nfs/dbraw/zinc/31/76/60/930317660.db2.gz TWOMZCDYAKTPGU-ZDUSSCGKSA-N 0 1 350.344 3.814 20 30 FHEDMN CCCn1nc(C)c(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)c1C ZINC000134155041 930317665 /nfs/dbraw/zinc/31/76/65/930317665.db2.gz TWOMZCDYAKTPGU-ZDUSSCGKSA-N 0 1 350.344 3.814 20 30 FHEDMN O=C([O-])[C@@]1(C(F)(F)F)CC[N@H+](Cc2ccc(F)c(C(F)(F)F)c2)C1 ZINC000325812004 930434742 /nfs/dbraw/zinc/43/47/42/930434742.db2.gz PPRGZBRYVXPJNQ-GFCCVEGCSA-N 0 1 359.241 3.684 20 30 FHEDMN O=C([O-])[C@@]1(C(F)(F)F)CC[N@@H+](Cc2ccc(F)c(C(F)(F)F)c2)C1 ZINC000325812004 930434747 /nfs/dbraw/zinc/43/47/47/930434747.db2.gz PPRGZBRYVXPJNQ-GFCCVEGCSA-N 0 1 359.241 3.684 20 30 FHEDMN Cc1nc(NC(=O)[C@H](C)N2CCC[C@@H]2[C@@H]2C[C@H](C)CC[C@H]2O)sc1C ZINC000328711274 930501029 /nfs/dbraw/zinc/50/10/29/930501029.db2.gz NBIXMNOSUNHQCG-HIDABVQQSA-N 0 1 365.543 3.998 20 30 FHEDMN COc1cc(C#N)ccc1OCCCC(=O)Nc1ccc2c(C)[nH]nc2c1 ZINC000091826587 930756491 /nfs/dbraw/zinc/75/64/91/930756491.db2.gz TYCRPGWSCVXYNB-UHFFFAOYSA-N 0 1 364.405 3.549 20 30 FHEDMN COc1cc(CN(CCc2ccccn2)Cc2ccncc2)ccc1C#N ZINC000580677970 931004704 /nfs/dbraw/zinc/00/47/04/931004704.db2.gz RPSCMNFAXHDHHT-UHFFFAOYSA-N 0 1 358.445 3.602 20 30 FHEDMN CN1CCN(c2ccc(CNc3ncc(C#N)c4ccsc43)cc2)CC1 ZINC001167431338 931046337 /nfs/dbraw/zinc/04/63/37/931046337.db2.gz UGBONFROMHWMFC-UHFFFAOYSA-N 0 1 363.490 3.532 20 30 FHEDMN C=CCN(Cc1cccs1)C(=O)[C@H](C)N1CC[C@@H](c2ccncc2)C1 ZINC000580723151 931056034 /nfs/dbraw/zinc/05/60/34/931056034.db2.gz QSZXROKCHQXRED-FUHWJXTLSA-N 0 1 355.507 3.536 20 30 FHEDMN C=C[C@@H]1OCC[C@H]1CNC(=O)c1cccc2nc(-c3cccs3)[nH]c21 ZINC000580829633 931240050 /nfs/dbraw/zinc/24/00/50/931240050.db2.gz SMXLRNRXSSSCSK-WFASDCNBSA-N 0 1 353.447 3.612 20 30 FHEDMN N#Cc1ccccc1S(=O)(=O)Nc1ccc(COc2ccccc2)cc1 ZINC000538016487 932206594 /nfs/dbraw/zinc/20/65/94/932206594.db2.gz KAHWZQCWKMTOOB-UHFFFAOYSA-N 0 1 364.426 3.938 20 30 FHEDMN N#CC[C@@H]1CC[C@H](NC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C1 ZINC000562981878 933579554 /nfs/dbraw/zinc/57/95/54/933579554.db2.gz CLAGWQSXOYBRGP-BXWFABGCSA-N 0 1 374.916 3.858 20 30 FHEDMN N#Cc1ccc(Oc2ccc(NC(=O)[C@H]3CCCc4[nH]ncc43)cn2)cc1 ZINC000610712361 933886545 /nfs/dbraw/zinc/88/65/45/933886545.db2.gz KUTBBHFCZXLLEU-INIZCTEOSA-N 0 1 359.389 3.527 20 30 FHEDMN Cc1ccc(C[NH+]2CCCC2)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1C ZINC000178403400 933956643 /nfs/dbraw/zinc/95/66/43/933956643.db2.gz DCMDSTPMBCSNKK-UHFFFAOYSA-N 0 1 369.490 3.572 20 30 FHEDMN CSCc1cccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1 ZINC000548477633 934085265 /nfs/dbraw/zinc/08/52/65/934085265.db2.gz ODDBFFVFKMUKEB-UHFFFAOYSA-N 0 1 352.868 3.875 20 30 FHEDMN CC1CC(C#N)(C(=O)NC[C@H]2CCN(C)[C@@H]2c2ccc(Cl)c(F)c2)C1 ZINC000535696242 934290264 /nfs/dbraw/zinc/29/02/64/934290264.db2.gz MVJUBUQDTIXRKH-ZFMKJXKLSA-N 0 1 363.864 3.528 20 30 FHEDMN C[C@H](NC(=O)c1cccc(Oc2ccc(Cl)cc2C#N)c1)c1nnc[nH]1 ZINC000176235735 934661276 /nfs/dbraw/zinc/66/12/76/934661276.db2.gz PIMPHFSZZNURMY-NSHDSACASA-N 0 1 367.796 3.613 20 30 FHEDMN N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2cccc3[nH]ccc32)CC1 ZINC000119678859 935015311 /nfs/dbraw/zinc/01/53/11/935015311.db2.gz NQYRRYKATWWOAM-UHFFFAOYSA-N 0 1 373.416 3.610 20 30 FHEDMN N#Cc1cccc(C2(NCc3cnc4ccc(Br)cn34)CC2)c1 ZINC000551230026 935223080 /nfs/dbraw/zinc/22/30/80/935223080.db2.gz HGQTXEWMEWRKJE-UHFFFAOYSA-N 0 1 367.250 3.747 20 30 FHEDMN C[C@H](c1ccccc1Cl)N(C)C[C@H](O)COc1ccc(CC#N)cc1 ZINC000051425951 935247045 /nfs/dbraw/zinc/24/70/45/935247045.db2.gz CWDATJZVTLWQCF-WBVHZDCISA-N 0 1 358.869 3.839 20 30 FHEDMN CN(C(=O)CNC1(c2cccc(C#N)c2)CC1)[C@@H]1CCCc2ccccc21 ZINC000551411429 935275871 /nfs/dbraw/zinc/27/58/71/935275871.db2.gz HZMIWGQWHQCNQD-OAQYLSRUSA-N 0 1 359.473 3.673 20 30 FHEDMN Cn1cc(CN2CCC(Nc3cccc(Br)c3)CC2)cc1C#N ZINC000435034337 935301232 /nfs/dbraw/zinc/30/12/32/935301232.db2.gz MNHMBUKJWDRRFB-UHFFFAOYSA-N 0 1 373.298 3.736 20 30 FHEDMN COc1ccc(NC(=O)C(C#N)C(=O)CC2CCSCC2)cc1Cl ZINC000134976566 935317075 /nfs/dbraw/zinc/31/70/75/935317075.db2.gz UUAALMGRAPHELN-ZDUSSCGKSA-N 0 1 366.870 3.529 20 30 FHEDMN N#Cc1cscc1C(=O)N1CCC[C@H](c2n[nH]c(C3CCCCC3)n2)C1 ZINC000551828606 935357068 /nfs/dbraw/zinc/35/70/68/935357068.db2.gz OXCPIAYPUHFUHA-AWEZNQCLSA-N 0 1 369.494 3.805 20 30 FHEDMN N#Cc1cccc(COc2cccc(CN[C@H]3c4ccccc4C[C@H]3O)c2)c1 ZINC000085334704 935447202 /nfs/dbraw/zinc/44/72/02/935447202.db2.gz BOJUCRQKYUOHDV-RPWUZVMVSA-N 0 1 370.452 3.885 20 30 FHEDMN CC[C@@H](C)c1nc([C@H](C)NCc2ccc(OC)c(OCCCC#N)c2)n[nH]1 ZINC000277534046 935481708 /nfs/dbraw/zinc/48/17/08/935481708.db2.gz YOUJANCAEGIFIQ-CABCVRRESA-N 0 1 371.485 3.860 20 30 FHEDMN C[C@H](C(=O)N(C)CCC#N)N1CCC[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000511111900 935621405 /nfs/dbraw/zinc/62/14/05/935621405.db2.gz WOTXREGEWVCCBB-ZBFHGGJFSA-N 0 1 367.415 3.645 20 30 FHEDMN N#CCOc1ccc(CC(=O)Nc2ccc3nc(C4CCC4)[nH]c3c2)cc1 ZINC000110677242 935624083 /nfs/dbraw/zinc/62/40/83/935624083.db2.gz YDIXGJZOSIHRTN-UHFFFAOYSA-N 0 1 360.417 3.914 20 30 FHEDMN Cc1cccc2nc([C@@H](C#N)C(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)[nH]c21 ZINC000426191688 945119045 /nfs/dbraw/zinc/11/90/45/945119045.db2.gz LYWXBCLSLJUSBT-ZDUSSCGKSA-N 0 1 358.401 3.591 20 30 FHEDMN N#CCCn1cc(CN2CCC[C@@H](OC(F)F)C2)c(-c2ccccc2)n1 ZINC000611609595 935733387 /nfs/dbraw/zinc/73/33/87/935733387.db2.gz RGUKPNCXZCGAOI-QGZVFWFLSA-N 0 1 360.408 3.667 20 30 FHEDMN C=CCN1CC[C@@H](N2CCC[C@@H](Oc3ccc(Cl)c(Cl)c3)C2)C1=O ZINC001167577844 935751838 /nfs/dbraw/zinc/75/18/38/935751838.db2.gz WFMRYNSZUHPCDZ-RHSMWYFYSA-N 0 1 369.292 3.624 20 30 FHEDMN COc1ccc([C@@H](CCC#N)N[C@@H]2CCN(C(=O)C3CCCCC3)C2)cc1 ZINC000375716895 935836635 /nfs/dbraw/zinc/83/66/35/935836635.db2.gz DPYFNMFZCUIMKI-TZIWHRDSSA-N 0 1 369.509 3.811 20 30 FHEDMN CCCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000075926160 936017535 /nfs/dbraw/zinc/01/75/35/936017535.db2.gz YQXMFHMUSPSNRX-QGZVFWFLSA-N 0 1 367.415 3.571 20 30 FHEDMN C=C(C)COc1cc(CNCc2cccnc2N2CCCC2)ccc1OC ZINC000657569198 936034645 /nfs/dbraw/zinc/03/46/45/936034645.db2.gz GKDJOIRKHMBBDJ-UHFFFAOYSA-N 0 1 367.493 3.935 20 30 FHEDMN C=CCOc1ccc(CNCc2cccnc2N2CCCC2)cc1OC ZINC000657571899 936041013 /nfs/dbraw/zinc/04/10/13/936041013.db2.gz YYXXOUHWVQWXLX-UHFFFAOYSA-N 0 1 353.466 3.545 20 30 FHEDMN CC(C)c1nc([C@@H]2CCCCN2c2ccc(C(F)(F)F)c(C#N)n2)n[nH]1 ZINC000516685521 945141904 /nfs/dbraw/zinc/14/19/04/945141904.db2.gz XOOZWARCUNZPRW-ZDUSSCGKSA-N 0 1 364.375 3.945 20 30 FHEDMN COc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)c(Cl)c1Cl ZINC000078234758 936066829 /nfs/dbraw/zinc/06/68/29/936066829.db2.gz XCIVNUWWGKFNGN-UHFFFAOYSA-N 0 1 357.218 3.674 20 30 FHEDMN N#Cc1nc(N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)ccc1Cl ZINC000078343389 936115796 /nfs/dbraw/zinc/11/57/96/936115796.db2.gz OAFBXQHXALSJMX-UHFFFAOYSA-N 0 1 355.751 3.733 20 30 FHEDMN CCCN(CCOc1ccccc1C#N)[C@H](C)C(=O)Nc1ccccc1 ZINC000507346162 945159854 /nfs/dbraw/zinc/15/98/54/945159854.db2.gz GFMVGOAAQDJDPB-QGZVFWFLSA-N 0 1 351.450 3.676 20 30 FHEDMN CC(C)(C)c1cn2c(n1)CC[C@H](NC([O-])=[NH+][C@@H]1CCOc3ccccc31)C2 ZINC000329291352 938328374 /nfs/dbraw/zinc/32/83/74/938328374.db2.gz QVWUUKYPADCSNU-GOEBONIOSA-N 0 1 368.481 3.523 20 30 FHEDMN CC(C)(C)c1cn2c(n1)CC[C@H]([NH+]=C([O-])N[C@@H]1CCOc3ccccc31)C2 ZINC000329291352 938328375 /nfs/dbraw/zinc/32/83/75/938328375.db2.gz QVWUUKYPADCSNU-GOEBONIOSA-N 0 1 368.481 3.523 20 30 FHEDMN 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/nfs/dbraw/zinc/63/24/06/945632406.db2.gz CTTKFBRDIXLODE-NSHDSACASA-N 0 1 354.435 3.523 20 30 FHEDMN Cc1cc(CN[C@H]2CCCN(c3ccccc3Cl)C2=O)ccc1C#N ZINC000443998650 945704804 /nfs/dbraw/zinc/70/48/04/945704804.db2.gz WDTFMVKTZBPHFJ-SFHVURJKSA-N 0 1 353.853 3.805 20 30 FHEDMN C=CC1CCN(CC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)CC1 ZINC000111259885 945874749 /nfs/dbraw/zinc/87/47/49/945874749.db2.gz CFXWZJJHZZBASV-UHFFFAOYSA-N 0 1 369.490 3.837 20 30 FHEDMN N#CC1(CCCN2CCN(c3nc4ccccc4s3)CC2)CCOCC1 ZINC000281903412 945923846 /nfs/dbraw/zinc/92/38/46/945923846.db2.gz FXCDHZWSZGXRPV-UHFFFAOYSA-N 0 1 370.522 3.519 20 30 FHEDMN Cc1cccc2nc([C@H](C#N)C(=O)c3cnn(-c4ccccc4F)c3)[nH]c21 ZINC000522830682 945941510 /nfs/dbraw/zinc/94/15/10/945941510.db2.gz OLGKNDMEZOEKNC-CQSZACIVSA-N 0 1 359.364 3.686 20 30 FHEDMN N#CCCCn1cc(C(=O)Nc2nc(-c3ccco3)n[nH]2)c2ccccc21 ZINC000444149012 945994291 /nfs/dbraw/zinc/99/42/91/945994291.db2.gz ZHMYNLJSXNBFMT-UHFFFAOYSA-N 0 1 360.377 3.575 20 30 FHEDMN CC(C)(C)OC(=O)Nc1ncc(CNCc2ccc(OCC#N)cc2)s1 ZINC000281977682 946023247 /nfs/dbraw/zinc/02/32/47/946023247.db2.gz KKHFTNUMKJZIKB-UHFFFAOYSA-N 0 1 374.466 3.682 20 30 FHEDMN C=C1CCN(C(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)CC1 ZINC000444181928 946039401 /nfs/dbraw/zinc/03/94/01/946039401.db2.gz KRBLATUYUIQDOQ-UHFFFAOYSA-N 0 1 351.494 3.586 20 30 FHEDMN C=CCN(Cc1ccc(Cl)s1)C(=O)NCCCc1cn[nH]c1C ZINC000045539897 946076101 /nfs/dbraw/zinc/07/61/01/946076101.db2.gz FKALUHVEDXKARK-UHFFFAOYSA-N 0 1 352.891 3.763 20 30 FHEDMN COC(=O)C(C)(C)[C@@H]1CCCN(CC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000093298522 946103807 /nfs/dbraw/zinc/10/38/07/946103807.db2.gz MSYHWAUSZDIGDF-QGZVFWFLSA-N 0 1 367.411 3.968 20 30 FHEDMN Cn1nccc1C(=O)C(C#N)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000522947333 946146713 /nfs/dbraw/zinc/14/67/13/946146713.db2.gz AOQBLQBFHUKGKV-NSOUWEPUSA-N 0 1 366.490 3.834 20 30 FHEDMN N#Cc1ccc(NC(=O)N2CCC(c3nnc(-c4ccccc4)[nH]3)CC2)cc1 ZINC000522953383 946153092 /nfs/dbraw/zinc/15/30/92/946153092.db2.gz 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/nfs/dbraw/zinc/96/63/13/946966313.db2.gz MBDNORJVHWZIBA-INIZCTEOSA-N 0 1 370.472 3.834 20 30 FHEDMN Cc1cc([C@@H]2CCCN(C([O-])=[NH+]CC3(Cc4ccccc4)CC3)C2)n[nH]1 ZINC000328666205 946971705 /nfs/dbraw/zinc/97/17/05/946971705.db2.gz CLYDXRIIUHEFNJ-GOSISDBHSA-N 0 1 352.482 3.834 20 30 FHEDMN Cc1cc([C@@H]2CCCN(C(=O)NCC3(Cc4ccccc4)CC3)C2)n[nH]1 ZINC000328666205 946971713 /nfs/dbraw/zinc/97/17/13/946971713.db2.gz CLYDXRIIUHEFNJ-GOSISDBHSA-N 0 1 352.482 3.834 20 30 FHEDMN COc1ccc(-c2ccc(C)c(NC(=O)N3CCN(C)[C@@H](C)[C@H]3C)c2)cn1 ZINC000328713487 947000900 /nfs/dbraw/zinc/00/09/00/947000900.db2.gz RZXCOWXMLITMCV-JKSUJKDBSA-N 0 1 368.481 3.636 20 30 FHEDMN Cc1cc([C@@H]2CCCN(C(=O)[C@@H](C)NC(=O)CC3CCCCC3)C2)n[nH]1 ZINC000328749061 947009453 /nfs/dbraw/zinc/00/94/53/947009453.db2.gz QPCVOFIZIZXFPA-NVXWUHKLSA-N 0 1 360.502 3.740 20 30 FHEDMN Cc1cc([C@@H]2CCCN(C(=O)N[C@@H]3CCC[C@@H](C(F)(F)F)C3)C2)n[nH]1 ZINC000328761394 947015865 /nfs/dbraw/zinc/01/58/65/947015865.db2.gz XZPOWRQRDOPTKH-MGPQQGTHSA-N 0 1 358.408 3.933 20 30 FHEDMN C[C@@H](C(=O)N(CCC#N)c1ccccc1)N(C)CC1(c2ccccc2)CC1 ZINC000444686144 947088660 /nfs/dbraw/zinc/08/86/60/947088660.db2.gz RMGYRUFDYLUKTM-IBGZPJMESA-N 0 1 361.489 3.985 20 30 FHEDMN Cc1ncc(C(=O)NC[C@@H]2CCN(C)[C@@H]2c2ccc(Cl)c(F)c2)[nH]1 ZINC000328905062 947102213 /nfs/dbraw/zinc/10/22/13/947102213.db2.gz AMGJOMPPGBKJDD-BLLLJJGKSA-N 0 1 350.825 3.508 20 30 FHEDMN C[C@@H]1C[C@H](C(=O)Nc2nc3ccc(Br)cc3[nH]2)CCC1=O ZINC000328918843 947109166 /nfs/dbraw/zinc/10/91/66/947109166.db2.gz BKGBVUKANTUNNA-RKDXNWHRSA-N 0 1 350.216 3.919 20 30 FHEDMN C[C@H](NC(=O)C1CCCCC1)C(=O)NC1CCN(Cc2ccccn2)CC1 ZINC000328932253 947115357 /nfs/dbraw/zinc/11/53/57/947115357.db2.gz DHPQVOAXOCFBTG-INIZCTEOSA-N 0 1 372.513 3.928 20 30 FHEDMN C=CCN(Cc1cccs1)C(=O)NC[C@H](c1cccc(OC)c1)N(C)C ZINC000049799061 947158656 /nfs/dbraw/zinc/15/86/56/947158656.db2.gz VVKIVGPNAHHNQS-LJQANCHMSA-N 0 1 373.522 3.757 20 30 FHEDMN COc1ccccc1N(CCC#N)C(=O)[C@@H](C)N1CCC[C@@H](C(C)C)C1 ZINC000444751561 947188040 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C=CC[C@H]1N(C(=O)NC2CCN(Cc3ccccn3)CC2)CCCC1(C)C ZINC000444886028 947311761 /nfs/dbraw/zinc/31/17/61/947311761.db2.gz OJCZPEVONNBAMT-HXUWFJFHSA-N 0 1 370.541 3.822 20 30 FHEDMN CC(C)C[C@H](NC(=O)N1CCN(CC(C)(C)O)[C@@H](C)C1)c1cccs1 ZINC000331228767 947364995 /nfs/dbraw/zinc/36/49/95/947364995.db2.gz OTBALDSJDZWDNB-HOTGVXAUSA-N 0 1 367.559 3.526 20 30 FHEDMN COC(=O)c1cc(NC([O-])=[NH+]C2CCCC2)cc(Br)c1F ZINC000331207345 947371343 /nfs/dbraw/zinc/37/13/43/947371343.db2.gz UXUYZAYJYZJNCJ-UHFFFAOYSA-N 0 1 359.195 3.643 20 30 FHEDMN Cc1cc(CN2CCC[C@@H]2[C@@H](C#N)c2ccccc2)ccc1-n1cncn1 ZINC000093872145 947430261 /nfs/dbraw/zinc/43/02/61/947430261.db2.gz FSBDAAXIKIKTPX-RBBKRZOGSA-N 0 1 357.461 3.848 20 30 FHEDMN CCSc1ccccc1C(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000026114097 947655938 /nfs/dbraw/zinc/65/59/38/947655938.db2.gz IIEJLACMZRAMOA-CYBMUJFWSA-N 0 1 360.460 3.597 20 30 FHEDMN CCSc1ccccc1C(=O)OCC(=O)C(C#N)c1nc(C)cs1 ZINC000026114097 947655941 /nfs/dbraw/zinc/65/59/41/947655941.db2.gz IIEJLACMZRAMOA-CYBMUJFWSA-N 0 1 360.460 3.597 20 30 FHEDMN N#Cc1csc(CN[C@@H]2CCN(c3ccc(Cl)cc3Cl)C2=O)c1 ZINC000473994936 948297343 /nfs/dbraw/zinc/29/73/43/948297343.db2.gz ZAOFNVMWKUVMEK-CQSZACIVSA-N 0 1 366.273 3.822 20 30 FHEDMN C[C@@H](N[C@@H](C)c1cccc(C#N)c1)C(=O)Nc1ccc(-c2c[nH]cn2)cc1 ZINC000585816125 948432084 /nfs/dbraw/zinc/43/20/84/948432084.db2.gz YFZVROYNKTXVKJ-LSDHHAIUSA-N 0 1 359.433 3.626 20 30 FHEDMN CC(C)(C)CCN1CCN(C(=O)C(C)(C)c2cc(F)cc(C#N)c2)CC1 ZINC000507806283 948701568 /nfs/dbraw/zinc/70/15/68/948701568.db2.gz MAENACABRPVWCC-UHFFFAOYSA-N 0 1 359.489 3.555 20 30 FHEDMN N#Cc1ccc(Br)c(CN2CCC[C@H](C[C@@H]3CCOC3)C2)c1 ZINC000617216670 948706543 /nfs/dbraw/zinc/70/65/43/948706543.db2.gz HMRYUTAIPVEHQJ-CVEARBPZSA-N 0 1 363.299 3.959 20 30 FHEDMN Cc1nc(C(=O)N2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)ccc1C#N ZINC000440751791 948782788 /nfs/dbraw/zinc/78/27/88/948782788.db2.gz CPTFEWODGLXOGA-KRWDZBQOSA-N 0 1 365.824 3.769 20 30 FHEDMN C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCC(Cc2ccc(F)cc2)CC1 ZINC000110304358 206073615 /nfs/dbraw/zinc/07/36/15/206073615.db2.gz XCDFNELZFWISAX-QGZVFWFLSA-N 0 1 371.500 3.811 20 30 FHEDMN CN(C(=O)c1n[nH]c(-c2ccccc2)c1Br)[C@@H]1CCC[C@@H]1C#N ZINC000601806861 567851887 /nfs/dbraw/zinc/85/18/87/567851887.db2.gz GNVWXISGEASHCC-CHWSQXEVSA-N 0 1 373.254 3.603 20 30 FHEDMN C[C@@H](NCC(=O)Nc1cccc(Br)c1)c1cccc(C#N)c1 ZINC000541846230 567962175 /nfs/dbraw/zinc/96/21/75/567962175.db2.gz FTLOUHXWUPPKLR-GFCCVEGCSA-N 0 1 358.239 3.610 20 30 FHEDMN C[C@H](NCC(=O)Nc1cccc(Br)c1)c1cccc(C#N)c1 ZINC000541846237 567972435 /nfs/dbraw/zinc/97/24/35/567972435.db2.gz FTLOUHXWUPPKLR-LBPRGKRZSA-N 0 1 358.239 3.610 20 30 FHEDMN C[C@@H](CC1(C#N)CCOCC1)NCc1cc(F)ccc1Br ZINC000602517862 567986780 /nfs/dbraw/zinc/98/67/80/567986780.db2.gz JXBXEDBFZZOMQO-LBPRGKRZSA-N 0 1 355.251 3.777 20 30 FHEDMN C[C@@H](CC1(C#N)CCOCC1)NCc1ccc(F)cc1Br ZINC000602527799 567988011 /nfs/dbraw/zinc/98/80/11/567988011.db2.gz MMLNYLARHBJJLJ-LBPRGKRZSA-N 0 1 355.251 3.777 20 30 FHEDMN C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCC[C@@H](c2cccnc2)C1 ZINC000602856894 568002567 /nfs/dbraw/zinc/00/25/67/568002567.db2.gz SZARLYOKVBMKOX-AZUAARDMSA-N 0 1 362.477 3.596 20 30 FHEDMN Cc1ncc([C@@H](C)NCC(=O)Nc2ccccc2SC[C@H](C)C#N)s1 ZINC000602953637 568028407 /nfs/dbraw/zinc/02/84/07/568028407.db2.gz AFEQUBLQVNEBJA-CHWSQXEVSA-N 0 1 374.535 3.993 20 30 FHEDMN COc1ccc(Cl)cc1CNC(=O)CN1CCOC[C@H](C2CCC2)C1 ZINC000330265597 568041452 /nfs/dbraw/zinc/04/14/52/568041452.db2.gz ZLNXKORDPSYIFR-MRXNPFEDSA-N 0 1 366.889 3.554 20 30 FHEDMN O=C(CCC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccccn2)n[nH]1 ZINC000065880257 568063501 /nfs/dbraw/zinc/06/35/01/568063501.db2.gz ODEZZECSHKWHFG-UHFFFAOYSA-N 0 1 355.785 3.771 20 30 FHEDMN N#Cc1ccc2c(c1)CCCC[C@H]2NCCS(=O)(=O)c1ccc(F)cc1 ZINC000481656443 568081463 /nfs/dbraw/zinc/08/14/63/568081463.db2.gz XXCAZPYFZWHFHZ-HXUWFJFHSA-N 0 1 372.465 3.528 20 30 FHEDMN CCc1ccc(C[N@@H+](C[C@@H](O)COc2ccc(CC#N)cc2)C2CC2)cc1 ZINC000603845741 568157127 /nfs/dbraw/zinc/15/71/27/568157127.db2.gz NKQFMVLSVQRTJO-JOCHJYFZSA-N 0 1 364.489 3.719 20 30 FHEDMN C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NC1(C#N)CCN(C)CC1 ZINC000603888357 568177173 /nfs/dbraw/zinc/17/71/73/568177173.db2.gz UWJHULGZHHJKCG-NSHDSACASA-N 0 1 372.321 3.578 20 30 FHEDMN CN1CCO[C@@H]([C@H](NCc2ccc(CC#N)cc2)c2ccc(Cl)cc2)C1 ZINC000563125387 568256703 /nfs/dbraw/zinc/25/67/03/568256703.db2.gz OKPKEGRFSIWDJF-NHCUHLMSSA-N 0 1 369.896 3.568 20 30 FHEDMN N#Cc1ccc(CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)nc1 ZINC000569018228 568271526 /nfs/dbraw/zinc/27/15/26/568271526.db2.gz XSFMLBWITJGZSZ-INIZCTEOSA-N 0 1 363.396 3.522 20 30 FHEDMN CC(C)[N@H+](Cc1ccc(F)cc1)C[C@H](O)COc1ccc(CC#N)cc1 ZINC000604501462 568301828 /nfs/dbraw/zinc/30/18/28/568301828.db2.gz XLIOMBDFGPADCP-FQEVSTJZSA-N 0 1 356.441 3.542 20 30 FHEDMN C=C(C)COc1cccc(NS(=O)(=O)c2cccc3cccnc32)c1 ZINC000604692527 568349430 /nfs/dbraw/zinc/34/94/30/568349430.db2.gz KOJQYQPQOMYJBN-UHFFFAOYSA-N 0 1 354.431 3.991 20 30 FHEDMN COc1ccccc1[C@@H]1CC[C@@H](C)CN1Cc1cnc2c(C#N)cnn2c1 ZINC000569723631 568413957 /nfs/dbraw/zinc/41/39/57/568413957.db2.gz MBGDYODIGATWFQ-BEFAXECRSA-N 0 1 361.449 3.583 20 30 FHEDMN C[C@@H]1CC[N@@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)C[C@@H]1C(=O)[O-] ZINC000569810649 568426722 /nfs/dbraw/zinc/42/67/22/568426722.db2.gz NWSUEWPWAJNEHJ-IERDGZPVSA-N 0 1 364.445 3.680 20 30 FHEDMN N#Cc1ccc(CN(Cc2ccc(C(N)=O)cc2)Cc2cccc(F)c2)cc1 ZINC000049981447 568645974 /nfs/dbraw/zinc/64/59/74/568645974.db2.gz GFQYBPCDWDPWOJ-UHFFFAOYSA-N 0 1 373.431 3.999 20 30 FHEDMN N#Cc1ccc(CN2CCC[C@@H](c3nc(C(F)(F)F)c[nH]3)C2)cc1F ZINC000225536765 571337076 /nfs/dbraw/zinc/33/70/76/571337076.db2.gz TWSIGULIBTWMCW-CYBMUJFWSA-N 0 1 352.335 3.819 20 30 FHEDMN CC(CCc1ccccc1F)N=Nc1oc(C(C)(C)C)nc1-c1nn[nH]n1 ZINC000735993447 598925871 /nfs/dbraw/zinc/92/58/71/598925871.db2.gz SGFPKZPFSGYCKM-UHFFFAOYSA-N 0 1 371.420 3.712 20 30 FHEDMN Cc1nc(-c2nn[nH]n2)c(N=NC(CC(C)C)c2ccc(Cl)cc2)o1 ZINC000737466909 598936801 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FHEDMN CCOc1ccc(NS(=O)(=O)c2cccc(C)c2C#N)cc1Cl ZINC000441322887 946449996 /nfs/dbraw/zinc/44/99/96/946449996.db2.gz LOKWKSRBJPQHGY-UHFFFAOYSA-N 0 1 350.827 3.720 20 30 FHEDMN C=CCOc1ccc(CNCC(=O)N2Cc3ccccc3C2)cc1Cl ZINC000475499060 946499018 /nfs/dbraw/zinc/49/90/18/946499018.db2.gz RQXQYXHDDTZJSF-UHFFFAOYSA-N 0 1 356.853 3.537 20 30 FHEDMN FC1(F)[C@H]2CN(C[C@@H]3CCC=CO3)C[C@H]2C(F)(F)C(F)(F)C1(F)F ZINC000897056802 946543356 /nfs/dbraw/zinc/54/33/56/946543356.db2.gz WMHRPVGUGWWKOQ-LPEHRKFASA-N 0 1 365.264 3.782 20 30 FHEDMN N#CC1(c2ccc(CN3CC(c4nc(-c5ccccc5)no4)C3)cc2)CC1 ZINC000897319721 946820222 /nfs/dbraw/zinc/82/02/22/946820222.db2.gz WKKHRJGNDHZXHM-UHFFFAOYSA-N 0 1 356.429 3.891 20 30 FHEDMN C=CCN(CCc1ccccc1)C(=O)[C@@H]1CCc2[nH]c(C(C)C)nc2C1 ZINC000475316355 946878768 /nfs/dbraw/zinc/87/87/68/946878768.db2.gz CCFCDKURZKWQMK-GOSISDBHSA-N 0 1 351.494 3.895 20 30 FHEDMN Cc1cc2c[nH]nc2c(C(=O)N2CCC(C(=O)N[C@@H](C)C(C)C)CC2)c1 ZINC000328702241 946996076 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COc1cccc(C2(NCc3ccc(C#N)c(OC)c3)CCOCC2)c1F ZINC000441336495 946443983 /nfs/dbraw/zinc/44/39/83/946443983.db2.gz AVMMPXPJCRZBIN-UHFFFAOYSA-N 0 1 370.424 3.510 20 30 FHEDMN N#Cc1ccccc1COc1cccc(CNCc2cccc(C(N)=O)c2)c1 ZINC000066904973 946498960 /nfs/dbraw/zinc/49/89/60/946498960.db2.gz LYVGTBFIFSYTGI-UHFFFAOYSA-N 0 1 371.440 3.526 20 30 FHEDMN C=CCN(CC(=O)Nc1c(F)cc(F)cc1Br)C(C)(C)C ZINC000661760307 946597450 /nfs/dbraw/zinc/59/74/50/946597450.db2.gz QAKNMPQPBWGHOK-UHFFFAOYSA-N 0 1 361.230 3.952 20 30 FHEDMN C[C@H](c1ccccc1)N(C)CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024687111 946600233 /nfs/dbraw/zinc/60/02/33/946600233.db2.gz FUNDRGKXSRLYMG-MRXNPFEDSA-N 0 1 374.406 3.866 20 30 FHEDMN C=CCN(CC=C)C(=O)c1ccc(NC(=O)Cc2n[nH]c3ccccc32)cc1 ZINC000050610367 946716171 /nfs/dbraw/zinc/71/61/71/946716171.db2.gz CIIMPWNBFTWHKJ-UHFFFAOYSA-N 0 1 374.444 3.558 20 30 FHEDMN COCCN(Cc1ccc(C#N)cc1)Cc1ccc2c(c1)COC(C)(C)O2 ZINC000186629284 946756440 /nfs/dbraw/zinc/75/64/40/946756440.db2.gz 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C=CCOc1ccc(CN[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1 ZINC000506613858 944754561 /nfs/dbraw/zinc/75/45/61/944754561.db2.gz FKRHOLLLKAJFSO-DLBZAZTESA-N 0 1 350.462 3.707 20 30 FHEDMN COc1ccccc1N1CC[C@@H](N(Cc2ccc(C#N)cc2)C(C)C)C1=O ZINC000566777295 944805299 /nfs/dbraw/zinc/80/52/99/944805299.db2.gz JSEJICVLEVUEIL-HXUWFJFHSA-N 0 1 363.461 3.583 20 30 FHEDMN C=CCOc1cccc(NS(=O)(=O)c2cccc3cc(C)cnc32)c1 ZINC000511679629 944905145 /nfs/dbraw/zinc/90/51/45/944905145.db2.gz FSCLZINHMNUQQE-UHFFFAOYSA-N 0 1 354.431 3.909 20 30 FHEDMN Fc1ccc(C#CCN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)cc1 ZINC000439727358 944910105 /nfs/dbraw/zinc/91/01/05/944910105.db2.gz LWFOKHFEIASVPT-UHFFFAOYSA-N 0 1 360.436 3.842 20 30 FHEDMN Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CC[C@@H]3CCC[C@H]32)c1C#N ZINC000426482333 944929049 /nfs/dbraw/zinc/92/90/49/944929049.db2.gz KTHCDRWJCUTHBO-QFBILLFUSA-N 0 1 354.498 3.905 20 30 FHEDMN CCN(C)C(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000511720424 944962637 /nfs/dbraw/zinc/96/26/37/944962637.db2.gz BIQXPEWYTKUFOF-HNNXBMFYSA-N 0 1 363.442 3.878 20 30 FHEDMN CCN(C)C(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3s2)c1 ZINC000511720424 944962644 /nfs/dbraw/zinc/96/26/44/944962644.db2.gz BIQXPEWYTKUFOF-HNNXBMFYSA-N 0 1 363.442 3.878 20 30 FHEDMN CCN(C)C(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000511720425 944962799 /nfs/dbraw/zinc/96/27/99/944962799.db2.gz BIQXPEWYTKUFOF-OAHLLOKOSA-N 0 1 363.442 3.878 20 30 FHEDMN CCN(C)C(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)c1 ZINC000511720425 944962803 /nfs/dbraw/zinc/96/28/03/944962803.db2.gz BIQXPEWYTKUFOF-OAHLLOKOSA-N 0 1 363.442 3.878 20 30 FHEDMN CCCOc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2OCC)cc1 ZINC000511721580 944963400 /nfs/dbraw/zinc/96/34/00/944963400.db2.gz IFTVRNOXFUXTMM-UHFFFAOYSA-N 0 1 360.435 3.547 20 30 FHEDMN CC(C)(c1ccc(NS(=O)(=O)c2ccc(C#N)nc2)cc1)C(F)(F)F ZINC000432060367 944968301 /nfs/dbraw/zinc/96/83/01/944968301.db2.gz DYUIKVDOXXSUDB-UHFFFAOYSA-N 0 1 369.368 3.594 20 30 FHEDMN COc1cccc([C@H](CNC(=O)Nc2ccc(C#N)cc2Cl)N(C)C)c1 ZINC000426134869 945003851 /nfs/dbraw/zinc/00/38/51/945003851.db2.gz BCNIWCKUGMBBHQ-SFHVURJKSA-N 0 1 372.856 3.645 20 30 FHEDMN CCC1(C)CCN([C@@H](C)C(=O)N(CCC#N)c2ccccc2OC)CC1 ZINC000507177295 945008895 /nfs/dbraw/zinc/00/88/95/945008895.db2.gz CUFORAVKFHXXDS-KRWDZBQOSA-N 0 1 357.498 3.842 20 30 FHEDMN COc1ccc([C@H](CNC(=O)c2cscc2C#N)N2CCCCC2)cc1 ZINC000432075989 945012506 /nfs/dbraw/zinc/01/25/06/945012506.db2.gz KUPHYKUGXOZHNG-IBGZPJMESA-N 0 1 369.490 3.585 20 30 FHEDMN CCCCNC(=O)[C@@H]1CCCN(CC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000427022488 945020538 /nfs/dbraw/zinc/02/05/38/945020538.db2.gz NDCVMLWDGYANAX-QGZVFWFLSA-N 0 1 366.427 3.685 20 30 FHEDMN Cc1cccc(NC(=O)[C@H]2CCCN(CC#Cc3cccc(Cl)c3)C2)n1 ZINC000438783280 945026787 /nfs/dbraw/zinc/02/67/87/945026787.db2.gz PECURASTBQXNLU-SFHVURJKSA-N 0 1 367.880 3.746 20 30 FHEDMN Cc1cccc(NC(=O)[C@@H]2CCCN(CC#Cc3cccc(Cl)c3)C2)n1 ZINC000438783277 945026861 /nfs/dbraw/zinc/02/68/61/945026861.db2.gz PECURASTBQXNLU-GOSISDBHSA-N 0 1 367.880 3.746 20 30 FHEDMN Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)nnn4C)n2)cc1 ZINC000511759248 945028342 /nfs/dbraw/zinc/02/83/42/945028342.db2.gz SWIJHQXHLBCBLS-OAHLLOKOSA-N 0 1 373.441 3.890 20 30 FHEDMN Cc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)nnn4C)n2)cc1 ZINC000511759248 945028350 /nfs/dbraw/zinc/02/83/50/945028350.db2.gz SWIJHQXHLBCBLS-OAHLLOKOSA-N 0 1 373.441 3.890 20 30 FHEDMN CC(C)C[C@H](C)n1nccc1[NH+]=C([O-])N[C@@H]1CCc2nnc(C(C)C)n2C1 ZINC000330135282 945370592 /nfs/dbraw/zinc/37/05/92/945370592.db2.gz HEFFYBHDPZQDMB-LSDHHAIUSA-N 0 1 373.505 3.546 20 30 FHEDMN O=C(N[C@H]1CCCc2cn[nH]c21)N1CCC(Cc2cccc(F)c2)CC1 ZINC000330145634 945375309 /nfs/dbraw/zinc/37/53/09/945375309.db2.gz SJIJDFHTKFGTMK-SFHVURJKSA-N 0 1 356.445 3.795 20 30 FHEDMN CC(C)(C)n1ncc(C(=O)N[C@H]2CCCc3cn[nH]c32)c1C(F)(F)F ZINC000330166134 945384850 /nfs/dbraw/zinc/38/48/50/945384850.db2.gz XQTHGVZAIXMNML-NSHDSACASA-N 0 1 355.364 3.762 20 30 FHEDMN CC(C)[C@@H]1N(C([O-])=[NH+][C@@H]2CCc3nc(C(C)(C)C)cn3C2)CC12CCC2 ZINC000330178015 945388498 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FHEDMN Cc1ccc(CC2CCN(C(=O)N[C@@H]3CCc4nc[nH]c4C3)CC2)cc1C ZINC000330205336 942831352 /nfs/dbraw/zinc/83/13/52/942831352.db2.gz DJHSCUZJKAEBJW-LJQANCHMSA-N 0 1 366.509 3.753 20 30 FHEDMN N#Cc1ccsc1N1CC[C@H](N2CCC[C@@H](c3ccccc3)CC2)C1=O ZINC000434849887 943005729 /nfs/dbraw/zinc/00/57/29/943005729.db2.gz HGZQYTHLQVUHOB-MJGOQNOKSA-N 0 1 365.502 3.995 20 30 FHEDMN Cc1cccc2nc(CNC(=O)N[C@@H]3CCCc4cc(C#N)ccc43)[nH]c21 ZINC000416705301 943054597 /nfs/dbraw/zinc/05/45/97/943054597.db2.gz VAIGVDHIZPCFQW-QGZVFWFLSA-N 0 1 359.433 3.620 20 30 FHEDMN O=C([O-])[C@@H]1C[N@H+](Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1C(F)(F)F ZINC000414664804 943155712 /nfs/dbraw/zinc/15/57/12/943155712.db2.gz TZWBLYQYWGCHEQ-GHMZBOCLSA-N 0 1 359.241 3.539 20 30 FHEDMN O=C([O-])[C@@H]1C[N@@H+](Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1C(F)(F)F ZINC000414664804 943155718 /nfs/dbraw/zinc/15/57/18/943155718.db2.gz TZWBLYQYWGCHEQ-GHMZBOCLSA-N 0 1 359.241 3.539 20 30 FHEDMN CC(C)Oc1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1C#N ZINC000435144262 943203853 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CC(C)CC(C)(C)CNC(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000435417736 943398443 /nfs/dbraw/zinc/39/84/43/943398443.db2.gz NHKXAUUBLKXFBS-UHFFFAOYSA-N 0 1 370.541 3.848 20 30 FHEDMN CC(C)CC(C)(C)CNC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000435417736 943398451 /nfs/dbraw/zinc/39/84/51/943398451.db2.gz NHKXAUUBLKXFBS-UHFFFAOYSA-N 0 1 370.541 3.848 20 30 FHEDMN N#Cc1ccc(CN2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)nc1 ZINC000514947255 943414617 /nfs/dbraw/zinc/41/46/17/943414617.db2.gz SIKZOQSOXQCULQ-UHFFFAOYSA-N 0 1 372.831 3.596 20 30 FHEDMN CC(C)(C)c1ncc(CN[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)s1 ZINC000503952692 943434880 /nfs/dbraw/zinc/43/48/80/943434880.db2.gz OTDRKIJEJOWSSY-KRWDZBQOSA-N 0 1 368.506 3.597 20 30 FHEDMN COc1ccc(C#N)cc1CN1CCCN(c2ccc(F)c(F)c2)CC1 ZINC000515065669 943483684 /nfs/dbraw/zinc/48/36/84/943483684.db2.gz ZFDOPOFDCLYUHH-UHFFFAOYSA-N 0 1 357.404 3.557 20 30 FHEDMN N#Cc1ccc([C@@H](N[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C(N)=O)cc1 ZINC000435670834 943550243 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C=CCCCCNC(=O)Cn1c2ccccc2c2c1CCN(C(C)C)C2 ZINC000436010449 943925329 /nfs/dbraw/zinc/92/53/29/943925329.db2.gz HDMFIRHZKXXZEJ-UHFFFAOYSA-N 0 1 353.510 3.880 20 30 FHEDMN C[C@H](c1cccc(C#N)c1)N(C)C(=O)NC[C@H](c1ccc(F)cc1)N(C)C ZINC000425457138 944013477 /nfs/dbraw/zinc/01/34/77/944013477.db2.gz XYQJJNNQBCEESJ-FOIQADDNSA-N 0 1 368.456 3.703 20 30 FHEDMN COCCCC[N@@H+](Cc1ccccc1)Cc1ccc(C#N)cc1[N+](=O)[O-] ZINC000517240015 944133588 /nfs/dbraw/zinc/13/35/88/944133588.db2.gz XREHFBLGYHXCMX-UHFFFAOYSA-N 0 1 353.422 3.895 20 30 FHEDMN COCCCCN(Cc1ccccc1)Cc1ccc(C#N)cc1[N+](=O)[O-] ZINC000517240015 944133590 /nfs/dbraw/zinc/13/35/90/944133590.db2.gz XREHFBLGYHXCMX-UHFFFAOYSA-N 0 1 353.422 3.895 20 30 FHEDMN COc1ccc(-n2cc(CN[C@H]3CCCc4cc(C#N)ccc43)cn2)cc1 ZINC000418141929 944204437 /nfs/dbraw/zinc/20/44/37/944204437.db2.gz GPYNWLLBSFKTMK-QFIPXVFZSA-N 0 1 358.445 3.920 20 30 FHEDMN C=CCN1C(=O)CC[C@]12CCCN(Cc1cc(F)cc(F)c1OC)CC2 ZINC001143561231 944276954 /nfs/dbraw/zinc/27/69/54/944276954.db2.gz SUCJHKXASQEMJS-FQEVSTJZSA-N 0 1 364.436 3.507 20 30 FHEDMN N#CCCN(c1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1O ZINC000436480022 944346452 /nfs/dbraw/zinc/34/64/52/944346452.db2.gz YMSOGDDKIALVQY-UHFFFAOYSA-N 0 1 370.352 3.520 20 30 FHEDMN N#Cc1ccc(CCC(=O)Nc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000518471961 944412074 /nfs/dbraw/zinc/41/20/74/944412074.db2.gz ZXDCMQMYJIDHKU-UHFFFAOYSA-N 0 1 351.797 3.568 20 30 FHEDMN C=C[C@](C)(CCOC)C(=O)N1CCC[C@H](c2n[nH]c(C3CCCCC3)n2)C1 ZINC000438258274 944440377 /nfs/dbraw/zinc/44/03/77/944440377.db2.gz LOGNMZSHTSIPFW-LAUBAEHRSA-N 0 1 374.529 3.787 20 30 FHEDMN C=CC1CCN(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)CC1 ZINC000111807948 944444556 /nfs/dbraw/zinc/44/45/56/944444556.db2.gz OKAJGNFECKBCLX-UHFFFAOYSA-N 0 1 361.917 3.912 20 30 FHEDMN C=CCOc1ccc(C(=O)Nc2cc(C(=O)CC)ccc2O)cc1OC ZINC000436644483 944493159 /nfs/dbraw/zinc/49/31/59/944493159.db2.gz JTHQDYXMTVFUBN-UHFFFAOYSA-N 0 1 355.390 3.811 20 30 FHEDMN C=CCc1ccc(OCC(=O)Nc2cc(C(=O)CC)ccc2O)c(OC)c1 ZINC000436648531 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