smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000030130860 1077261205 /nfs/dbraw/zinc/26/12/05/1077261205.db2.gz NRPJIRNVIKBKNK-CYBMUJFWSA-N 1 2 412.487 0.969 20 30 HCEDLO C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000030130863 1077261062 /nfs/dbraw/zinc/26/10/62/1077261062.db2.gz NRPJIRNVIKBKNK-ZDUSSCGKSA-N 1 2 412.487 0.969 20 30 HCEDLO CC1(C)C[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCO1 ZINC000030196154 1077262336 /nfs/dbraw/zinc/26/23/36/1077262336.db2.gz WBZSVDMQJLNUKE-UHFFFAOYSA-N 1 2 406.508 0.502 20 30 HCEDLO CC1(C)C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCO1 ZINC000030196154 1077262326 /nfs/dbraw/zinc/26/23/26/1077262326.db2.gz WBZSVDMQJLNUKE-UHFFFAOYSA-N 1 2 406.508 0.502 20 30 HCEDLO C=CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030695364 1077291258 /nfs/dbraw/zinc/29/12/58/1077291258.db2.gz CJJNTENJFFJCHX-UHFFFAOYSA-N 1 2 408.524 0.501 20 30 HCEDLO N#Cc1ccnc(N2CCN(C(=O)NC[C@@]3([NH+]4CCOCC4)CCSC3)CC2)c1 ZINC000031168867 1077327555 /nfs/dbraw/zinc/32/75/55/1077327555.db2.gz PRKWZULFSSWEOS-FQEVSTJZSA-N 1 2 416.551 0.993 20 30 HCEDLO N#Cc1ccnc(N2CCN(C(=O)NC[C@]3([NH+]4CCOCC4)CCSC3)CC2)c1 ZINC000031168872 1077327662 /nfs/dbraw/zinc/32/76/62/1077327662.db2.gz PRKWZULFSSWEOS-HXUWFJFHSA-N 1 2 416.551 0.993 20 30 HCEDLO CCn1cc(C#N)c(=O)n(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1=O ZINC000031447829 1077359856 /nfs/dbraw/zinc/35/98/56/1077359856.db2.gz NYLGYZLJMPKABR-UHFFFAOYSA-N 1 2 411.462 0.050 20 30 HCEDLO COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000031448556 1077359659 /nfs/dbraw/zinc/35/96/59/1077359659.db2.gz MGQJPINBMMLLNW-UHFFFAOYSA-N 1 2 424.457 0.655 20 30 HCEDLO COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000031807622 1077473852 /nfs/dbraw/zinc/47/38/52/1077473852.db2.gz DEPWOBBDTYAXEH-UHFFFAOYSA-N 1 2 400.460 0.912 20 30 HCEDLO Cc1nc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1C#N ZINC000032718229 1078065837 /nfs/dbraw/zinc/06/58/37/1078065837.db2.gz CIYCPTYZZGIVFL-UHFFFAOYSA-N 1 2 414.491 0.539 20 30 HCEDLO CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)[NH+]2CCC(C#N)CC2)c(=O)[nH]c1=O ZINC000060893254 1073467042 /nfs/dbraw/zinc/46/70/42/1073467042.db2.gz QJRGARLTWXBVFT-AWEZNQCLSA-N 1 2 420.514 0.522 20 30 HCEDLO N#CC1CC[NH+](CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1 ZINC000060893317 1073466240 /nfs/dbraw/zinc/46/62/40/1073466240.db2.gz BRLCTJUPUONMDL-UHFFFAOYSA-N 1 2 406.508 0.559 20 30 HCEDLO N#CC1CC[NH+](CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000060893530 1073467200 /nfs/dbraw/zinc/46/72/00/1073467200.db2.gz OLEUNEFEVMMCBU-UHFFFAOYSA-N 1 2 406.508 0.559 20 30 HCEDLO CC(C)CN(C(=O)C[NH+]1CCC(C#N)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000060893681 1073467218 /nfs/dbraw/zinc/46/72/18/1073467218.db2.gz PXIORFDXWJTFIX-UHFFFAOYSA-N 1 2 404.515 0.999 20 30 HCEDLO CCN(C(=O)C[NH+]1CCC(C#N)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000060893685 1073466053 /nfs/dbraw/zinc/46/60/53/1073466053.db2.gz RRCGWFAKVQNBMX-UHFFFAOYSA-N 1 2 410.478 0.756 20 30 HCEDLO N#CC1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000060990364 1073482283 /nfs/dbraw/zinc/48/22/83/1073482283.db2.gz RTXSNSUPEAFLLC-UHFFFAOYSA-N 1 2 406.512 0.479 20 30 HCEDLO COCC[N@@H+](CC(=O)N1CCN(CC(=O)N(C)C)CC1)Cc1ccc(C#N)cc1 ZINC000063753748 1074431486 /nfs/dbraw/zinc/43/14/86/1074431486.db2.gz HIBPKFHDDWDBOD-UHFFFAOYSA-N 1 2 401.511 0.239 20 30 HCEDLO COCC[N@H+](CC(=O)N1CCN(CC(=O)N(C)C)CC1)Cc1ccc(C#N)cc1 ZINC000063753748 1074431469 /nfs/dbraw/zinc/43/14/69/1074431469.db2.gz HIBPKFHDDWDBOD-UHFFFAOYSA-N 1 2 401.511 0.239 20 30 HCEDLO COCC[N@@H+](CC(=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)Cc1ccc(C#N)cc1 ZINC000063754047 1074431354 /nfs/dbraw/zinc/43/13/54/1074431354.db2.gz RGTYXISIYOUVQI-UHFFFAOYSA-N 1 2 413.478 0.978 20 30 HCEDLO COCC[N@H+](CC(=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)Cc1ccc(C#N)cc1 ZINC000063754047 1074431346 /nfs/dbraw/zinc/43/13/46/1074431346.db2.gz RGTYXISIYOUVQI-UHFFFAOYSA-N 1 2 413.478 0.978 20 30 HCEDLO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[NH+](CCOc3ccccc3)CC2)C1=O ZINC000064023347 1074521697 /nfs/dbraw/zinc/52/16/97/1074521697.db2.gz AIDYVHMGVNHDSA-UHFFFAOYSA-N 1 2 400.435 0.186 20 30 HCEDLO COCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000064025650 1074522170 /nfs/dbraw/zinc/52/21/70/1074522170.db2.gz RXTTVXFYQAHCBY-HXUWFJFHSA-N 1 2 414.506 0.714 20 30 HCEDLO C=CCNC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000064037061 1074523871 /nfs/dbraw/zinc/52/38/71/1074523871.db2.gz IZTCLJNMNJNCPJ-QGZVFWFLSA-N 1 2 400.479 0.722 20 30 HCEDLO N#Cc1cccnc1N1CC[NH+](C[C@@H](O)Cn2c(=O)onc2-c2ccccc2)CC1 ZINC000261394874 1081259911 /nfs/dbraw/zinc/25/99/11/1081259911.db2.gz IPHHLEKIBAZRHN-GOSISDBHSA-N 1 2 406.446 0.953 20 30 HCEDLO N#Cc1cccnc1N1CC[NH+](C[C@H](O)Cn2c(=O)onc2-c2ccccc2)CC1 ZINC000261394876 1081259879 /nfs/dbraw/zinc/25/98/79/1081259879.db2.gz IPHHLEKIBAZRHN-SFHVURJKSA-N 1 2 406.446 0.953 20 30 HCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1 ZINC000303214064 1080342069 /nfs/dbraw/zinc/34/20/69/1080342069.db2.gz SLBBJQVSJXCQJW-UHFFFAOYSA-N 1 2 401.427 0.885 20 30 HCEDLO COc1cc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CC[NH+](C)CC4)c3C2)on1 ZINC000328603754 569417011 /nfs/dbraw/zinc/41/70/11/569417011.db2.gz HBKOORKWGQWCOK-CYBMUJFWSA-N 1 2 402.455 0.835 20 30 HCEDLO COc1cc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CC[NH+](C)CC4)c3C2)on1 ZINC000328603755 569417080 /nfs/dbraw/zinc/41/70/80/569417080.db2.gz HBKOORKWGQWCOK-ZDUSSCGKSA-N 1 2 402.455 0.835 20 30 HCEDLO Cn1cc(C#N)cc1C(=O)NC[C@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000328607311 569418866 /nfs/dbraw/zinc/41/88/66/569418866.db2.gz VKXPPOZSTALDKP-HNNXBMFYSA-N 1 2 409.494 0.473 20 30 HCEDLO Cn1cc(C#N)cc1C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000328607312 569418842 /nfs/dbraw/zinc/41/88/42/569418842.db2.gz VKXPPOZSTALDKP-OAHLLOKOSA-N 1 2 409.494 0.473 20 30 HCEDLO N#Cc1ccc(O[C@H]2CC[N@H+](CC(=O)Nc3cccc(S(N)(=O)=O)c3)C2)nc1 ZINC000428780416 1074807589 /nfs/dbraw/zinc/80/75/89/1074807589.db2.gz BVKNZUCAVHNYGZ-HNNXBMFYSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@H]2CC[N@@H+](CC(=O)Nc3cccc(S(N)(=O)=O)c3)C2)nc1 ZINC000428780416 1074807586 /nfs/dbraw/zinc/80/75/86/1074807586.db2.gz BVKNZUCAVHNYGZ-HNNXBMFYSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@@H]2CC[N@H+](CC(=O)Nc3cccc(S(N)(=O)=O)c3)C2)nc1 ZINC000428780421 1074807536 /nfs/dbraw/zinc/80/75/36/1074807536.db2.gz BVKNZUCAVHNYGZ-OAHLLOKOSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+](CC(=O)Nc3cccc(S(N)(=O)=O)c3)C2)nc1 ZINC000428780421 1074807534 /nfs/dbraw/zinc/80/75/34/1074807534.db2.gz BVKNZUCAVHNYGZ-OAHLLOKOSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@H]2CC[N@H+](CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)nc1 ZINC000428793012 1075416112 /nfs/dbraw/zinc/41/61/12/1075416112.db2.gz YGTYEQVPJFTBDW-HNNXBMFYSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@H]2CC[N@@H+](CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)nc1 ZINC000428793012 1075416109 /nfs/dbraw/zinc/41/61/09/1075416109.db2.gz YGTYEQVPJFTBDW-HNNXBMFYSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@@H]2CC[N@H+](CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)nc1 ZINC000428793013 1075416627 /nfs/dbraw/zinc/41/66/27/1075416627.db2.gz YGTYEQVPJFTBDW-OAHLLOKOSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+](CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)nc1 ZINC000428793013 1075416621 /nfs/dbraw/zinc/41/66/21/1075416621.db2.gz YGTYEQVPJFTBDW-OAHLLOKOSA-N 1 2 401.448 0.692 20 30 HCEDLO N#Cc1c(NC(=O)CC[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)sc2c1CCCC2 ZINC000428803772 1075586849 /nfs/dbraw/zinc/58/68/49/1075586849.db2.gz RUJNJJNTUYOKOY-GFCCVEGCSA-N 1 2 401.492 0.470 20 30 HCEDLO N#Cc1c(NC(=O)CC[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)sc2c1CCCC2 ZINC000428803772 1075586844 /nfs/dbraw/zinc/58/68/44/1075586844.db2.gz RUJNJJNTUYOKOY-GFCCVEGCSA-N 1 2 401.492 0.470 20 30 HCEDLO N#Cc1c(NC(=O)CC[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)sc2c1CCCC2 ZINC000428803775 1075586830 /nfs/dbraw/zinc/58/68/30/1075586830.db2.gz RUJNJJNTUYOKOY-LBPRGKRZSA-N 1 2 401.492 0.470 20 30 HCEDLO N#Cc1c(NC(=O)CC[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)sc2c1CCCC2 ZINC000428803775 1075586827 /nfs/dbraw/zinc/58/68/27/1075586827.db2.gz RUJNJJNTUYOKOY-LBPRGKRZSA-N 1 2 401.492 0.470 20 30 HCEDLO N#CCCN(CCN1CCOCC1)C(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000428846386 1081040843 /nfs/dbraw/zinc/04/08/43/1081040843.db2.gz QNBNRUQERDUIAI-UHFFFAOYSA-N 1 2 405.503 0.295 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCCC[C@H]3CCS(C)(=O)=O)CC2)o1 ZINC000428847838 1081261496 /nfs/dbraw/zinc/26/14/96/1081261496.db2.gz CQEBIQUHMYXTLS-INIZCTEOSA-N 1 2 423.539 0.793 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCCC[C@H]3CCS(C)(=O)=O)CC2)o1 ZINC000428847838 1081261486 /nfs/dbraw/zinc/26/14/86/1081261486.db2.gz CQEBIQUHMYXTLS-INIZCTEOSA-N 1 2 423.539 0.793 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCCC[C@@H]3CCS(C)(=O)=O)CC2)o1 ZINC000428847843 1081261322 /nfs/dbraw/zinc/26/13/22/1081261322.db2.gz CQEBIQUHMYXTLS-MRXNPFEDSA-N 1 2 423.539 0.793 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCCC[C@@H]3CCS(C)(=O)=O)CC2)o1 ZINC000428847843 1081261309 /nfs/dbraw/zinc/26/13/09/1081261309.db2.gz CQEBIQUHMYXTLS-MRXNPFEDSA-N 1 2 423.539 0.793 20 30 HCEDLO N#Cc1cc(F)c(S(=O)(=O)NCCCCN2CC[NH+](CCO)CC2)c(F)c1 ZINC000443259030 1075542984 /nfs/dbraw/zinc/54/29/84/1075542984.db2.gz YKNHYQAASXHPKF-UHFFFAOYSA-N 1 2 402.467 0.505 20 30 HCEDLO N#Cc1ccc(C(=O)N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)cc1O ZINC000443274708 1075563676 /nfs/dbraw/zinc/56/36/76/1075563676.db2.gz OHRYEWCSGGOMGI-UHFFFAOYSA-N 1 2 400.479 0.955 20 30 HCEDLO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC[N@H+]1CCO ZINC000443313926 1075603105 /nfs/dbraw/zinc/60/31/05/1075603105.db2.gz BMPNRPYFQYFSDJ-LLVKDONJSA-N 1 2 400.357 0.920 20 30 HCEDLO C[C@@H]1CN(C(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC[N@@H+]1CCO ZINC000443313926 1075603102 /nfs/dbraw/zinc/60/31/02/1075603102.db2.gz BMPNRPYFQYFSDJ-LLVKDONJSA-N 1 2 400.357 0.920 20 30 HCEDLO C[C@H]1CN(C(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC[N@H+]1CCO ZINC000443313931 1075600891 /nfs/dbraw/zinc/60/08/91/1075600891.db2.gz BMPNRPYFQYFSDJ-NSHDSACASA-N 1 2 400.357 0.920 20 30 HCEDLO C[C@H]1CN(C(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC[N@@H+]1CCO ZINC000443313931 1075600889 /nfs/dbraw/zinc/60/08/89/1075600889.db2.gz BMPNRPYFQYFSDJ-NSHDSACASA-N 1 2 400.357 0.920 20 30 HCEDLO C[C@@H](O)C[NH+]1CCN(C(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC1 ZINC000443352813 1075698575 /nfs/dbraw/zinc/69/85/75/1075698575.db2.gz PTVQQFXKSHQYNM-LLVKDONJSA-N 1 2 400.357 0.920 20 30 HCEDLO C[C@H](O)C[NH+]1CCN(C(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC1 ZINC000443352814 1075698543 /nfs/dbraw/zinc/69/85/43/1075698543.db2.gz PTVQQFXKSHQYNM-NSHDSACASA-N 1 2 400.357 0.920 20 30 HCEDLO CNC(=O)C[NH+]1CCC(NS(=O)(=O)c2cc(Br)cc(C#N)c2)CC1 ZINC000443529532 1075883832 /nfs/dbraw/zinc/88/38/32/1075883832.db2.gz 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CQXOPSFVUYOVIC-UHFFFAOYSA-N 1 2 418.519 0.646 20 30 HCEDLO C=CCN1CC[C@H]([NH+]2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)C1=O ZINC000499537901 1080596400 /nfs/dbraw/zinc/59/64/00/1080596400.db2.gz KJESYZHGYQKZLV-IBGZPJMESA-N 1 2 406.552 0.678 20 30 HCEDLO C=CCN1CC[C@@H]([NH+]2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)C1=O ZINC000499537902 1080596275 /nfs/dbraw/zinc/59/62/75/1080596275.db2.gz KJESYZHGYQKZLV-LJQANCHMSA-N 1 2 406.552 0.678 20 30 HCEDLO COCCN(CCC#N)S(=O)(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2Cc1ccccc1 ZINC000499668987 1080994787 /nfs/dbraw/zinc/99/47/87/1080994787.db2.gz RUFCUTQOQLRIAS-MOPGFXCFSA-N 1 2 408.524 0.678 20 30 HCEDLO COCCN(CCC#N)S(=O)(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2Cc1ccccc1 ZINC000499668987 1080994770 /nfs/dbraw/zinc/99/47/70/1080994770.db2.gz RUFCUTQOQLRIAS-MOPGFXCFSA-N 1 2 408.524 0.678 20 30 HCEDLO N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCc3ccn4cc[nH+]c4c3)C2=O)cc1 ZINC000499674526 1081021400 /nfs/dbraw/zinc/02/14/00/1081021400.db2.gz FPXOSQJWZWCYNX-GOSISDBHSA-N 1 2 416.441 0.739 20 30 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/nfs/dbraw/zinc/34/64/06/1081346406.db2.gz HKDCPDNWRORBQT-YOEHRIQHSA-N 1 2 408.524 0.100 20 30 HCEDLO C=CCn1c([C@H]2COCCO2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000508827417 1074591611 /nfs/dbraw/zinc/59/16/11/1074591611.db2.gz LUUDRYTUMPGIRK-DLBZAZTESA-N 1 2 404.515 0.685 20 30 HCEDLO C=CCn1c([C@H]2COCCO2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000508827418 1074591554 /nfs/dbraw/zinc/59/15/54/1074591554.db2.gz LUUDRYTUMPGIRK-IAGOWNOFSA-N 1 2 404.515 0.685 20 30 HCEDLO C=CCn1c([C@@H]2COCCO2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000508827419 1074591636 /nfs/dbraw/zinc/59/16/36/1074591636.db2.gz LUUDRYTUMPGIRK-IRXDYDNUSA-N 1 2 404.515 0.685 20 30 HCEDLO C=CCn1c([C@@H]2COCCO2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000508827420 1074591533 /nfs/dbraw/zinc/59/15/33/1074591533.db2.gz LUUDRYTUMPGIRK-SJORKVTESA-N 1 2 404.515 0.685 20 30 HCEDLO C=CCn1c(C(=O)N2CCCC2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000508846980 1074820322 /nfs/dbraw/zinc/82/03/22/1074820322.db2.gz SNWOHGRUMGFDQO-KRWDZBQOSA-N 1 2 415.542 0.833 20 30 HCEDLO C=CCn1c(C(=O)N2CCCC2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000508846981 1074820357 /nfs/dbraw/zinc/82/03/57/1074820357.db2.gz SNWOHGRUMGFDQO-QGZVFWFLSA-N 1 2 415.542 0.833 20 30 HCEDLO C=CCn1c(-c2cnn(C)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000508861841 1075487818 /nfs/dbraw/zinc/48/78/18/1075487818.db2.gz FBWMNWMFZWYEOJ-INIZCTEOSA-N 1 2 414.514 0.234 20 30 HCEDLO C=CCn1c(-c2cnn(C)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000508861849 1075487788 /nfs/dbraw/zinc/48/77/88/1075487788.db2.gz FBWMNWMFZWYEOJ-MRXNPFEDSA-N 1 2 414.514 0.234 20 30 HCEDLO C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000508897572 1080342208 /nfs/dbraw/zinc/34/22/08/1080342208.db2.gz YALAZJPXOCCUTR-CYBMUJFWSA-N 1 2 406.516 0.499 20 30 HCEDLO C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000508897574 1080338631 /nfs/dbraw/zinc/33/86/31/1080338631.db2.gz YALAZJPXOCCUTR-ZDUSSCGKSA-N 1 2 406.516 0.499 20 30 HCEDLO C=CCn1c(-c2cccnc2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000508902618 1080376675 /nfs/dbraw/zinc/37/66/75/1080376675.db2.gz LEHFQGQYYXVYGG-KRWDZBQOSA-N 1 2 411.510 0.895 20 30 HCEDLO C=CCn1c(-c2cccnc2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000508902619 1080376768 /nfs/dbraw/zinc/37/67/68/1080376768.db2.gz LEHFQGQYYXVYGG-QGZVFWFLSA-N 1 2 411.510 0.895 20 30 HCEDLO C=CCn1c([C@@H]2COCCO2)nnc1N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000508917479 1081278181 /nfs/dbraw/zinc/27/81/81/1081278181.db2.gz JJVDPBADXZXIAE-HNNXBMFYSA-N 1 2 411.470 0.555 20 30 HCEDLO C=CCn1c([C@H]2COCCO2)nnc1N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000508917480 1081278148 /nfs/dbraw/zinc/27/81/48/1081278148.db2.gz JJVDPBADXZXIAE-OAHLLOKOSA-N 1 2 411.470 0.555 20 30 HCEDLO C=CCn1c(-c2cnn(C)c2)nnc1N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000508924529 1081286470 /nfs/dbraw/zinc/28/64/70/1081286470.db2.gz XYULYITYHWZMOA-UHFFFAOYSA-N 1 2 405.470 0.868 20 30 HCEDLO C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC000508939158 1081300352 /nfs/dbraw/zinc/30/03/52/1081300352.db2.gz QVVXXHWVEMBBMW-AWEZNQCLSA-N 1 2 409.516 0.693 20 30 HCEDLO C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[NH+](Cc2cc(C)no2)CC1 ZINC000508939159 1081300534 /nfs/dbraw/zinc/30/05/34/1081300534.db2.gz QVVXXHWVEMBBMW-CQSZACIVSA-N 1 2 409.516 0.693 20 30 HCEDLO C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000508953043 1081316049 /nfs/dbraw/zinc/31/60/49/1081316049.db2.gz SXOOFMWSDNXAIV-UHFFFAOYSA-N 1 2 422.497 0.703 20 30 HCEDLO C=CCn1c(C(=O)NC(C)C)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000508995375 1081349635 /nfs/dbraw/zinc/34/96/35/1081349635.db2.gz LCGQHWHCTLBLTQ-INIZCTEOSA-N 1 2 403.531 0.735 20 30 HCEDLO C=CCn1c(C(=O)NC(C)C)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000508995376 1081349592 /nfs/dbraw/zinc/34/95/92/1081349592.db2.gz LCGQHWHCTLBLTQ-MRXNPFEDSA-N 1 2 403.531 0.735 20 30 HCEDLO CC[C@@]1(C)COCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000534118047 1074561342 /nfs/dbraw/zinc/56/13/42/1074561342.db2.gz LHYSMMHSQGCZJK-FQEVSTJZSA-N 1 2 420.535 0.892 20 30 HCEDLO CC[C@@]1(C)COCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000534118047 1074561337 /nfs/dbraw/zinc/56/13/37/1074561337.db2.gz LHYSMMHSQGCZJK-FQEVSTJZSA-N 1 2 420.535 0.892 20 30 HCEDLO CC[C@]1(C)COCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000534118048 1074561144 /nfs/dbraw/zinc/56/11/44/1074561144.db2.gz LHYSMMHSQGCZJK-HXUWFJFHSA-N 1 2 420.535 0.892 20 30 HCEDLO CC[C@]1(C)COCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000534118048 1074561135 /nfs/dbraw/zinc/56/11/35/1074561135.db2.gz LHYSMMHSQGCZJK-HXUWFJFHSA-N 1 2 420.535 0.892 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC(O)(C(F)(F)F)CC3)CC2)o1 ZINC000534131461 1074573475 /nfs/dbraw/zinc/57/34/75/1074573475.db2.gz PBWQKGQJYQVBHK-UHFFFAOYSA-N 1 2 401.389 0.893 20 30 HCEDLO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CCC(=O)N(C)CCC#N)CC2)c1 ZINC000534216247 1074588029 /nfs/dbraw/zinc/58/80/29/1074588029.db2.gz JOHWSLYIQLIESA-UHFFFAOYSA-N 1 2 424.523 0.772 20 30 HCEDLO CO[C@@H]1CC[C@H]2OCC[N@@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@H]2C1 ZINC000534382831 1074610706 /nfs/dbraw/zinc/61/07/06/1074610706.db2.gz KFYXWBYGMUMVAF-BPQIPLTHSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@H]2OCC[N@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@H]2C1 ZINC000534382831 1074610704 /nfs/dbraw/zinc/61/07/04/1074610704.db2.gz KFYXWBYGMUMVAF-BPQIPLTHSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@H]2OCC[N@@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@@H]2C1 ZINC000534382835 1074610646 /nfs/dbraw/zinc/61/06/46/1074610646.db2.gz KFYXWBYGMUMVAF-KBAYOESNSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@H]2OCC[N@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@@H]2C1 ZINC000534382835 1074610642 /nfs/dbraw/zinc/61/06/42/1074610642.db2.gz KFYXWBYGMUMVAF-KBAYOESNSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@@H]2OCC[N@@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@H]2C1 ZINC000534382836 1074610694 /nfs/dbraw/zinc/61/06/94/1074610694.db2.gz KFYXWBYGMUMVAF-NJAFHUGGSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@@H]2OCC[N@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@H]2C1 ZINC000534382836 1074610690 /nfs/dbraw/zinc/61/06/90/1074610690.db2.gz KFYXWBYGMUMVAF-NJAFHUGGSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@@H]2OCC[N@@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@@H]2C1 ZINC000534382838 1074610660 /nfs/dbraw/zinc/61/06/60/1074610660.db2.gz KFYXWBYGMUMVAF-NXHRZFHOSA-N 1 2 403.483 0.772 20 30 HCEDLO CO[C@@H]1CC[C@@H]2OCC[N@H+](CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)[C@@H]2C1 ZINC000534382838 1074610656 /nfs/dbraw/zinc/61/06/56/1074610656.db2.gz KFYXWBYGMUMVAF-NXHRZFHOSA-N 1 2 403.483 0.772 20 30 HCEDLO C=CCCOCCNC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000534519163 1074637913 /nfs/dbraw/zinc/63/79/13/1074637913.db2.gz YOVSYBPXSITNQQ-UHFFFAOYSA-N 1 2 411.528 0.425 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000534827418 1074708239 /nfs/dbraw/zinc/70/82/39/1074708239.db2.gz HRPCGJHOHGZEKB-HNNXBMFYSA-N 1 2 405.436 0.116 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000534827418 1074708231 /nfs/dbraw/zinc/70/82/31/1074708231.db2.gz HRPCGJHOHGZEKB-HNNXBMFYSA-N 1 2 405.436 0.116 20 30 HCEDLO CC(C)CN(C(=O)C[N@@H+](C)CCCc1[nH]nc(N)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000534832436 1074710526 /nfs/dbraw/zinc/71/05/26/1074710526.db2.gz RGKVMMTWJNWBRT-AWEZNQCLSA-N 1 2 410.544 0.400 20 30 HCEDLO CC(C)CN(C(=O)C[N@H+](C)CCCc1[nH]nc(N)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000534832436 1074710516 /nfs/dbraw/zinc/71/05/16/1074710516.db2.gz RGKVMMTWJNWBRT-AWEZNQCLSA-N 1 2 410.544 0.400 20 30 HCEDLO CC(C)CN(C(=O)C[N@@H+](C)CCCc1[nH]nc(N)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000534832437 1074710804 /nfs/dbraw/zinc/71/08/04/1074710804.db2.gz RGKVMMTWJNWBRT-CQSZACIVSA-N 1 2 410.544 0.400 20 30 HCEDLO CC(C)CN(C(=O)C[N@H+](C)CCCc1[nH]nc(N)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000534832437 1074710797 /nfs/dbraw/zinc/71/07/97/1074710797.db2.gz RGKVMMTWJNWBRT-CQSZACIVSA-N 1 2 410.544 0.400 20 30 HCEDLO CCCCN(C(=O)C[N@@H+](C)CCCc1[nH]nc(N)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000534833074 1074711013 /nfs/dbraw/zinc/71/10/13/1074711013.db2.gz BHFBJHYWWNOXNI-AWEZNQCLSA-N 1 2 410.544 0.544 20 30 HCEDLO CCCCN(C(=O)C[N@H+](C)CCCc1[nH]nc(N)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000534833074 1074710998 /nfs/dbraw/zinc/71/09/98/1074710998.db2.gz BHFBJHYWWNOXNI-AWEZNQCLSA-N 1 2 410.544 0.544 20 30 HCEDLO CCCCN(C(=O)C[N@@H+](C)CCCc1[nH]nc(N)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000534833075 1074711201 /nfs/dbraw/zinc/71/12/01/1074711201.db2.gz BHFBJHYWWNOXNI-CQSZACIVSA-N 1 2 410.544 0.544 20 30 HCEDLO CCCCN(C(=O)C[N@H+](C)CCCc1[nH]nc(N)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000534833075 1074711195 /nfs/dbraw/zinc/71/11/95/1074711195.db2.gz BHFBJHYWWNOXNI-CQSZACIVSA-N 1 2 410.544 0.544 20 30 HCEDLO COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CCC2(CC1)NC(=O)NC2=O ZINC000534835104 1074713694 /nfs/dbraw/zinc/71/36/94/1074713694.db2.gz JTPCCMMTVPDJNC-UHFFFAOYSA-N 1 2 416.482 0.626 20 30 HCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCOC[C@@H]2C2CC2)CC1 ZINC000534862851 1074727217 /nfs/dbraw/zinc/72/72/17/1074727217.db2.gz PYOHDJBCNPRRCB-GOSISDBHSA-N 1 2 418.519 0.502 20 30 HCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCOC[C@@H]2C2CC2)CC1 ZINC000534862851 1074727208 /nfs/dbraw/zinc/72/72/08/1074727208.db2.gz PYOHDJBCNPRRCB-GOSISDBHSA-N 1 2 418.519 0.502 20 30 HCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCOC[C@H]2C2CC2)CC1 ZINC000534862858 1074727114 /nfs/dbraw/zinc/72/71/14/1074727114.db2.gz PYOHDJBCNPRRCB-SFHVURJKSA-N 1 2 418.519 0.502 20 30 HCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCOC[C@H]2C2CC2)CC1 ZINC000534862858 1074727105 /nfs/dbraw/zinc/72/71/05/1074727105.db2.gz PYOHDJBCNPRRCB-SFHVURJKSA-N 1 2 418.519 0.502 20 30 HCEDLO CN(CCC#N)C(=O)CC[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000534951761 1074739494 /nfs/dbraw/zinc/73/94/94/1074739494.db2.gz LDDGVUJJBXXSRU-UHFFFAOYSA-N 1 2 409.468 0.663 20 30 HCEDLO CN(CCC#N)C(=O)CC[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000534951926 1074739434 /nfs/dbraw/zinc/73/94/34/1074739434.db2.gz PRGXLNDFRAAEHA-UHFFFAOYSA-N 1 2 422.536 0.760 20 30 HCEDLO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CCC(=O)N(C)CCC#N)CC1 ZINC000534951942 1074739479 /nfs/dbraw/zinc/73/94/79/1074739479.db2.gz QZNFZIFCFUTLOD-UHFFFAOYSA-N 1 2 423.495 0.972 20 30 HCEDLO Cn1cc[nH+]c1[C@H]1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1 ZINC000535239952 1074770177 /nfs/dbraw/zinc/77/01/77/1074770177.db2.gz SPIJFVOUTIOXDE-INIZCTEOSA-N 1 2 404.434 0.886 20 30 HCEDLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1 ZINC000535239964 1074770152 /nfs/dbraw/zinc/77/01/52/1074770152.db2.gz SPIJFVOUTIOXDE-MRXNPFEDSA-N 1 2 404.434 0.886 20 30 HCEDLO C=C[C@H](CC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccccc1 ZINC000535359873 1074793164 /nfs/dbraw/zinc/79/31/64/1074793164.db2.gz CBJYVLDWZPKMQZ-GOSISDBHSA-N 1 2 406.552 0.983 20 30 HCEDLO C=C[C@@H](CC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccccc1 ZINC000535359874 1074793206 /nfs/dbraw/zinc/79/32/06/1074793206.db2.gz CBJYVLDWZPKMQZ-SFHVURJKSA-N 1 2 406.552 0.983 20 30 HCEDLO CCOC(=O)C1(O)CC[NH+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)CC1 ZINC000539451322 1075326690 /nfs/dbraw/zinc/32/66/90/1075326690.db2.gz VJGDOJOCZDVDAI-INIZCTEOSA-N 1 2 420.535 0.847 20 30 HCEDLO CCOC(=O)C1(O)CC[NH+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)CC1 ZINC000539451323 1075326575 /nfs/dbraw/zinc/32/65/75/1075326575.db2.gz VJGDOJOCZDVDAI-MRXNPFEDSA-N 1 2 420.535 0.847 20 30 HCEDLO C[NH+]1CCN(C(=O)c2cc(NC(=O)C(=O)NCc3cccc(C#N)c3)ccn2)CC1 ZINC000539486683 1075345774 /nfs/dbraw/zinc/34/57/74/1075345774.db2.gz NLQUFECTGIFGQC-UHFFFAOYSA-N 1 2 406.446 0.596 20 30 HCEDLO COC(=O)C1(O)CC[NH+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)CC1 ZINC000539490130 1075347408 /nfs/dbraw/zinc/34/74/08/1075347408.db2.gz JDMCSPUVYGGKKN-HNNXBMFYSA-N 1 2 406.508 0.457 20 30 HCEDLO COC(=O)C1(O)CC[NH+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)CC1 ZINC000539490132 1075347338 /nfs/dbraw/zinc/34/73/38/1075347338.db2.gz JDMCSPUVYGGKKN-OAHLLOKOSA-N 1 2 406.508 0.457 20 30 HCEDLO CCn1cc(-n2c(=O)c(=Cc3cc(OC)cc(C)[nH+]3)sc2=C(C#N)C(=O)NC)cn1 ZINC000539596061 1075388103 /nfs/dbraw/zinc/38/81/03/1075388103.db2.gz QGHDFZJRYJMCKY-UHFFFAOYSA-N 1 2 424.486 0.077 20 30 HCEDLO COc1cc(C)[nH+]c(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CC(N)=O)c2=O)c1 ZINC000539596224 1075388202 /nfs/dbraw/zinc/38/82/02/1075388202.db2.gz SJOMMQIBLUQIRG-UHFFFAOYSA-N 1 2 414.487 0.225 20 30 HCEDLO CNC(=O)C(C#N)=c1sc(=Cc2cc(OC)cc(C)[nH+]2)c(=O)n1Cc1ccccc1 ZINC000539596655 1075388581 /nfs/dbraw/zinc/38/85/81/1075388581.db2.gz CQYHODDFCLZWQL-UHFFFAOYSA-N 1 2 420.494 0.919 20 30 HCEDLO CNC(=O)C(C#N)=c1sc(=Cc2cc(OC)cc(C)[nH+]2)c(=O)n1-c1ccc(F)cc1 ZINC000539596730 1075388694 /nfs/dbraw/zinc/38/86/94/1075388694.db2.gz FWRVINHUGQXDLI-UHFFFAOYSA-N 1 2 424.457 0.999 20 30 HCEDLO CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)cc(C)[nH+]2)c(=O)n1C ZINC000539596793 1075388483 /nfs/dbraw/zinc/38/84/83/1075388483.db2.gz FRZCEXKNFZPBAR-UHFFFAOYSA-N 1 2 416.503 0.205 20 30 HCEDLO CCOCCCn1c(=O)c(=Cc2cc(OC)cc(C)[nH+]2)sc1=C(C#N)C(=O)NC ZINC000539597681 1075388606 /nfs/dbraw/zinc/38/86/06/1075388606.db2.gz VCZREMOYNYZGNW-UHFFFAOYSA-N 1 2 416.503 0.298 20 30 HCEDLO CCn1c(=O)c(=Cc2cc(OC)cc(C)[nH+]2)sc1=C(C#N)C(=O)N1CCOCC1 ZINC000539597981 1075388523 /nfs/dbraw/zinc/38/85/23/1075388523.db2.gz YJGSYGZBHRHOJJ-UHFFFAOYSA-N 1 2 414.487 0.004 20 30 HCEDLO CCn1c(=O)c(=Cc2cc(OC)cc(C)[nH+]2)sc1=C(C#N)C(=O)NCCCOC ZINC000539598699 1075388895 /nfs/dbraw/zinc/38/88/95/1075388895.db2.gz WORJKEHQMUSTBH-UHFFFAOYSA-N 1 2 416.503 0.298 20 30 HCEDLO COc1cc(C#N)ccc1OCCN1C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1=O ZINC000539630387 1075408057 /nfs/dbraw/zinc/40/80/57/1075408057.db2.gz RSSCPRPGSSLGGZ-UHFFFAOYSA-N 1 2 416.434 0.459 20 30 HCEDLO CN(CCC#N)C(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000540010794 1075536618 /nfs/dbraw/zinc/53/66/18/1075536618.db2.gz WIDWNMQKOFITSP-UHFFFAOYSA-N 1 2 422.507 0.526 20 30 HCEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CCCN(CC(=O)N3CCCC3)CC2)CC1 ZINC000540298702 1075610343 /nfs/dbraw/zinc/61/03/43/1075610343.db2.gz WZWXMQCGYJKNJV-FQEVSTJZSA-N 1 2 418.586 0.309 20 30 HCEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCCN(CC(=O)N3CCCC3)CC2)CC1 ZINC000540298702 1075610341 /nfs/dbraw/zinc/61/03/41/1075610341.db2.gz WZWXMQCGYJKNJV-FQEVSTJZSA-N 1 2 418.586 0.309 20 30 HCEDLO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2CCCN(CC(=O)N3CCCC3)CC2)CC1 ZINC000540298703 1075610290 /nfs/dbraw/zinc/61/02/90/1075610290.db2.gz WZWXMQCGYJKNJV-HXUWFJFHSA-N 1 2 418.586 0.309 20 30 HCEDLO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CCCN(CC(=O)N3CCCC3)CC2)CC1 ZINC000540298703 1075610283 /nfs/dbraw/zinc/61/02/83/1075610283.db2.gz WZWXMQCGYJKNJV-HXUWFJFHSA-N 1 2 418.586 0.309 20 30 HCEDLO Cc1cn2cc(NC(=O)C(=O)N3CCN(c4nccnc4C#N)C[C@@H]3C)ccc2[nH+]1 ZINC000540305465 1075621075 /nfs/dbraw/zinc/62/10/75/1075621075.db2.gz QMCOTQTVXPPBJG-AWEZNQCLSA-N 1 2 404.434 0.980 20 30 HCEDLO Cc1cn2cc(NC(=O)C(=O)N3CCN(c4nccnc4C#N)C[C@H]3C)ccc2[nH+]1 ZINC000540305466 1075620969 /nfs/dbraw/zinc/62/09/69/1075620969.db2.gz QMCOTQTVXPPBJG-CQSZACIVSA-N 1 2 404.434 0.980 20 30 HCEDLO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)CC1 ZINC000540348994 1075636517 /nfs/dbraw/zinc/63/65/17/1075636517.db2.gz ILUFIDXQFXODNS-FQEVSTJZSA-N 1 2 412.538 0.600 20 30 HCEDLO CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)CC1 ZINC000540348995 1075636578 /nfs/dbraw/zinc/63/65/78/1075636578.db2.gz ILUFIDXQFXODNS-HXUWFJFHSA-N 1 2 412.538 0.600 20 30 HCEDLO C=CCCOCCCCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000540507251 1075695111 /nfs/dbraw/zinc/69/51/11/1075695111.db2.gz GQOXJRBMOCEKRU-UHFFFAOYSA-N 1 2 402.561 0.386 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCN([C@@H](C#N)c3cccs3)CC1)CC2 ZINC000540549514 1075710175 /nfs/dbraw/zinc/71/01/75/1075710175.db2.gz OLHCFFFVEOBOQC-KRWDZBQOSA-N 1 2 412.519 0.609 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCN([C@@H](C#N)c3cccs3)CC1)CC2 ZINC000540549514 1075710171 /nfs/dbraw/zinc/71/01/71/1075710171.db2.gz OLHCFFFVEOBOQC-KRWDZBQOSA-N 1 2 412.519 0.609 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCN([C@H](C#N)c3cccs3)CC1)CC2 ZINC000540549522 1075710454 /nfs/dbraw/zinc/71/04/54/1075710454.db2.gz OLHCFFFVEOBOQC-QGZVFWFLSA-N 1 2 412.519 0.609 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCN([C@H](C#N)c3cccs3)CC1)CC2 ZINC000540549522 1075710448 /nfs/dbraw/zinc/71/04/48/1075710448.db2.gz OLHCFFFVEOBOQC-QGZVFWFLSA-N 1 2 412.519 0.609 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCN([C@@H](C#N)c3ccc(F)cc3)CC1)CC2 ZINC000540549969 1075710107 /nfs/dbraw/zinc/71/01/07/1075710107.db2.gz RBLBDRIFQZMDAB-FQEVSTJZSA-N 1 2 424.480 0.687 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCN([C@@H](C#N)c3ccc(F)cc3)CC1)CC2 ZINC000540549969 1075710100 /nfs/dbraw/zinc/71/01/00/1075710100.db2.gz RBLBDRIFQZMDAB-FQEVSTJZSA-N 1 2 424.480 0.687 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCN([C@H](C#N)c3ccc(F)cc3)CC1)CC2 ZINC000540549970 1075710085 /nfs/dbraw/zinc/71/00/85/1075710085.db2.gz RBLBDRIFQZMDAB-HXUWFJFHSA-N 1 2 424.480 0.687 20 30 HCEDLO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCN([C@H](C#N)c3ccc(F)cc3)CC1)CC2 ZINC000540549970 1075710079 /nfs/dbraw/zinc/71/00/79/1075710079.db2.gz RBLBDRIFQZMDAB-HXUWFJFHSA-N 1 2 424.480 0.687 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@@H+](CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551221 1075710553 /nfs/dbraw/zinc/71/05/53/1075710553.db2.gz CPUKXHARLSGHHT-MSOLQXFVSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@H+](CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551221 1075710545 /nfs/dbraw/zinc/71/05/45/1075710545.db2.gz CPUKXHARLSGHHT-MSOLQXFVSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@@H+](CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551222 1075710434 /nfs/dbraw/zinc/71/04/34/1075710434.db2.gz CPUKXHARLSGHHT-QZTJIDSGSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@H+](CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551222 1075710429 /nfs/dbraw/zinc/71/04/29/1075710429.db2.gz CPUKXHARLSGHHT-QZTJIDSGSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@@H+](CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551223 1075710388 /nfs/dbraw/zinc/71/03/88/1075710388.db2.gz CPUKXHARLSGHHT-ROUUACIJSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@H+](CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551223 1075710382 /nfs/dbraw/zinc/71/03/82/1075710382.db2.gz CPUKXHARLSGHHT-ROUUACIJSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@@H+](CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551224 1075710963 /nfs/dbraw/zinc/71/09/63/1075710963.db2.gz CPUKXHARLSGHHT-ZWKOTPCHSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@H+](CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551224 1075710955 /nfs/dbraw/zinc/71/09/55/1075710955.db2.gz CPUKXHARLSGHHT-ZWKOTPCHSA-N 1 2 423.514 0.158 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@@H+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C1 ZINC000540551345 1075710635 /nfs/dbraw/zinc/71/06/35/1075710635.db2.gz GMPCCLOOMKEPER-CABCVRRESA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@H+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C1 ZINC000540551345 1075710629 /nfs/dbraw/zinc/71/06/29/1075710629.db2.gz GMPCCLOOMKEPER-CABCVRRESA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@@H+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C1 ZINC000540551348 1075710593 /nfs/dbraw/zinc/71/05/93/1075710593.db2.gz GMPCCLOOMKEPER-GJZGRUSLSA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@H+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C1 ZINC000540551348 1075710586 /nfs/dbraw/zinc/71/05/86/1075710586.db2.gz GMPCCLOOMKEPER-GJZGRUSLSA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@@H+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C1 ZINC000540551349 1075710414 /nfs/dbraw/zinc/71/04/14/1075710414.db2.gz GMPCCLOOMKEPER-HUUCEWRRSA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@@H]1CC[N@H+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C1 ZINC000540551349 1075710411 /nfs/dbraw/zinc/71/04/11/1075710411.db2.gz GMPCCLOOMKEPER-HUUCEWRRSA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@@H+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C1 ZINC000540551351 1075710530 /nfs/dbraw/zinc/71/05/30/1075710530.db2.gz GMPCCLOOMKEPER-LSDHHAIUSA-N 1 2 411.553 0.080 20 30 HCEDLO CS(=O)(=O)N[C@H]1CC[N@H+](CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C1 ZINC000540551351 1075710523 /nfs/dbraw/zinc/71/05/23/1075710523.db2.gz GMPCCLOOMKEPER-LSDHHAIUSA-N 1 2 411.553 0.080 20 30 HCEDLO C=CCn1c(=O)c(=Cc2cc(OC)cc(C)[nH+]2)sc1=C(C#N)C(=O)NCCOC ZINC000540697519 1075764619 /nfs/dbraw/zinc/76/46/19/1075764619.db2.gz WRJJRNSTJSNGFQ-UHFFFAOYSA-N 1 2 414.487 0.074 20 30 HCEDLO C=CC[C@@H](CO)CNC(=O)C(=O)Nc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000540742852 1075771815 /nfs/dbraw/zinc/77/18/15/1075771815.db2.gz NRZNHOXGNNPXOW-GOSISDBHSA-N 1 2 402.495 0.590 20 30 HCEDLO C=CC[C@H](CO)CNC(=O)C(=O)Nc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000540742856 1075771876 /nfs/dbraw/zinc/77/18/76/1075771876.db2.gz NRZNHOXGNNPXOW-SFHVURJKSA-N 1 2 402.495 0.590 20 30 HCEDLO C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@H+](CCC(=O)OC)[C@@H](C)C2)c1 ZINC000540879725 1075802167 /nfs/dbraw/zinc/80/21/67/1075802167.db2.gz CTRXQMSZFOVUJT-HNNXBMFYSA-N 1 2 409.508 0.860 20 30 HCEDLO C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@@H+](CCC(=O)OC)[C@@H](C)C2)c1 ZINC000540879725 1075802163 /nfs/dbraw/zinc/80/21/63/1075802163.db2.gz CTRXQMSZFOVUJT-HNNXBMFYSA-N 1 2 409.508 0.860 20 30 HCEDLO C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@H+](CCC(=O)OC)[C@H](C)C2)c1 ZINC000540879727 1075802142 /nfs/dbraw/zinc/80/21/42/1075802142.db2.gz CTRXQMSZFOVUJT-OAHLLOKOSA-N 1 2 409.508 0.860 20 30 HCEDLO C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@@H+](CCC(=O)OC)[C@H](C)C2)c1 ZINC000540879727 1075802141 /nfs/dbraw/zinc/80/21/41/1075802141.db2.gz CTRXQMSZFOVUJT-OAHLLOKOSA-N 1 2 409.508 0.860 20 30 HCEDLO Cn1c(=O)c(=Cc2cc(-n3cc[nH+]c3)cs2)sc1=C(C#N)C(=O)N1CCCC1 ZINC000541291172 1075872293 /nfs/dbraw/zinc/87/22/93/1075872293.db2.gz TXERGRVQAPWNMF-UHFFFAOYSA-N 1 2 411.512 0.819 20 30 HCEDLO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@H](C(C)C)[NH+]1CCOCC1 ZINC000541379681 1075882741 /nfs/dbraw/zinc/88/27/41/1075882741.db2.gz BSONOHZTKHSSIW-GOSISDBHSA-N 1 2 418.494 0.995 20 30 HCEDLO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000541379682 1075882713 /nfs/dbraw/zinc/88/27/13/1075882713.db2.gz BSONOHZTKHSSIW-SFHVURJKSA-N 1 2 418.494 0.995 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[NH2+][C@@H](C)c3nnnn3-c3ccccc3)CC2)o1 ZINC000542573254 1077905934 /nfs/dbraw/zinc/90/59/34/1077905934.db2.gz GBCGLXCSZSFMQL-AWEZNQCLSA-N 1 2 421.465 0.830 20 30 HCEDLO Cc1nc(C#N)c(N2CCN(C(=O)C[NH2+][C@H](C)c3nnnn3-c3ccccc3)CC2)o1 ZINC000542573260 1077905804 /nfs/dbraw/zinc/90/58/04/1077905804.db2.gz GBCGLXCSZSFMQL-CQSZACIVSA-N 1 2 421.465 0.830 20 30 HCEDLO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccon1 ZINC000542649646 1079454927 /nfs/dbraw/zinc/45/49/27/1079454927.db2.gz VZNJAOLOOTYTKK-AWEZNQCLSA-N 1 2 403.464 0.730 20 30 HCEDLO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccon1 ZINC000542649649 1079455044 /nfs/dbraw/zinc/45/50/44/1079455044.db2.gz VZNJAOLOOTYTKK-CQSZACIVSA-N 1 2 403.464 0.730 20 30 HCEDLO CCOCC[NH+]1CCN(C(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)CC1 ZINC000543221319 1081053360 /nfs/dbraw/zinc/05/33/60/1081053360.db2.gz GKRBSEGZEWXAHA-UHFFFAOYSA-N 1 2 404.467 0.703 20 30 HCEDLO N#Cc1ccc(O[C@H]2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2)nc1 ZINC000552902245 1079868049 /nfs/dbraw/zinc/86/80/49/1079868049.db2.gz HLCNIHQPMWJKLL-MSOLQXFVSA-N 1 2 413.478 0.114 20 30 HCEDLO N#Cc1ccc(O[C@H]2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2)nc1 ZINC000552902247 1079867005 /nfs/dbraw/zinc/86/70/05/1079867005.db2.gz HLCNIHQPMWJKLL-ROUUACIJSA-N 1 2 413.478 0.114 20 30 HCEDLO N#Cc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)C2)nc1 ZINC000552902248 1079867329 /nfs/dbraw/zinc/86/73/29/1079867329.db2.gz HLCNIHQPMWJKLL-ZWKOTPCHSA-N 1 2 413.478 0.114 20 30 HCEDLO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1C[C@H]([NH+]2CCOCC2)C[C@H]1C ZINC000553069428 1079950075 /nfs/dbraw/zinc/95/00/75/1079950075.db2.gz ZHOLJMNUIFXNNX-HLLBOEOZSA-N 1 2 406.508 0.547 20 30 HCEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1C[C@H]([NH+]2CCOCC2)C[C@H]1C ZINC000553401334 1080062935 /nfs/dbraw/zinc/06/29/35/1080062935.db2.gz JQDOYWWQXHJNAP-HLLBOEOZSA-N 1 2 406.508 0.547 20 30 HCEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@H]1C ZINC000553401335 1080063329 /nfs/dbraw/zinc/06/33/29/1080063329.db2.gz JQDOYWWQXHJNAP-VYDXJSESSA-N 1 2 406.508 0.547 20 30 HCEDLO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1C[C@H]([NH+]2CCOCC2)C[C@@H]1C ZINC000553401336 1080063399 /nfs/dbraw/zinc/06/33/99/1080063399.db2.gz JQDOYWWQXHJNAP-YQQAZPJKSA-N 1 2 406.508 0.547 20 30 HCEDLO 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N#Cc1ccc(N2CCN(C(=O)C(=O)NC3CCN(c4cccc[nH+]4)CC3)CC2)nc1 ZINC000556240459 1078548244 /nfs/dbraw/zinc/54/82/44/1078548244.db2.gz DBAOKVSSEIHIQE-UHFFFAOYSA-N 1 2 419.489 0.782 20 30 HCEDLO N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCCCNc3cccc[nH+]3)C2=O)cc1 ZINC000556242149 1078558920 /nfs/dbraw/zinc/55/89/20/1078558920.db2.gz QMOSQINUIIBFQZ-GOSISDBHSA-N 1 2 420.473 0.789 20 30 HCEDLO N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCCCNc3cccc[nH+]3)C2=O)cc1 ZINC000556242162 1078558938 /nfs/dbraw/zinc/55/89/38/1078558938.db2.gz QMOSQINUIIBFQZ-SFHVURJKSA-N 1 2 420.473 0.789 20 30 HCEDLO C=CCNC(=O)NC(=O)CN1CC[NH+]([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000556501586 1078790558 /nfs/dbraw/zinc/79/05/58/1078790558.db2.gz VMRYMTAHXOCEBD-IBGZPJMESA-N 1 2 413.522 0.807 20 30 HCEDLO CN(C[C@@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771842 1078951832 /nfs/dbraw/zinc/95/18/32/1078951832.db2.gz JWBQKZUCEZPYAT-DOTOQJQBSA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771842 1078951821 /nfs/dbraw/zinc/95/18/21/1078951821.db2.gz JWBQKZUCEZPYAT-DOTOQJQBSA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771846 1078952015 /nfs/dbraw/zinc/95/20/15/1078952015.db2.gz JWBQKZUCEZPYAT-NVXWUHKLSA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771846 1078952008 /nfs/dbraw/zinc/95/20/08/1078952008.db2.gz JWBQKZUCEZPYAT-NVXWUHKLSA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@@H]1CCC[N@H+]([C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771849 1078952140 /nfs/dbraw/zinc/95/21/40/1078952140.db2.gz JWBQKZUCEZPYAT-RDJZCZTQSA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@@H]1CCC[N@@H+]([C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771849 1078952135 /nfs/dbraw/zinc/95/21/35/1078952135.db2.gz JWBQKZUCEZPYAT-RDJZCZTQSA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@H]1CCC[N@H+]([C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771851 1078952533 /nfs/dbraw/zinc/95/25/33/1078952533.db2.gz JWBQKZUCEZPYAT-WBVHZDCISA-N 1 2 404.492 0.794 20 30 HCEDLO CN(C[C@H]1CCC[N@@H+]([C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C1)S(C)(=O)=O ZINC000556771851 1078952525 /nfs/dbraw/zinc/95/25/25/1078952525.db2.gz JWBQKZUCEZPYAT-WBVHZDCISA-N 1 2 404.492 0.794 20 30 HCEDLO COC(=O)C[N@H+]1CCC[C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000556988529 1079069271 /nfs/dbraw/zinc/06/92/71/1079069271.db2.gz HBESPTSYVYFXAG-INIZCTEOSA-N 1 2 422.507 0.180 20 30 HCEDLO COC(=O)C[N@@H+]1CCC[C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000556988529 1079069266 /nfs/dbraw/zinc/06/92/66/1079069266.db2.gz HBESPTSYVYFXAG-INIZCTEOSA-N 1 2 422.507 0.180 20 30 HCEDLO COC(=O)C[N@H+]1CCC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000556988530 1079069309 /nfs/dbraw/zinc/06/93/09/1079069309.db2.gz HBESPTSYVYFXAG-MRXNPFEDSA-N 1 2 422.507 0.180 20 30 HCEDLO COC(=O)C[N@@H+]1CCC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000556988530 1079069306 /nfs/dbraw/zinc/06/93/06/1079069306.db2.gz HBESPTSYVYFXAG-MRXNPFEDSA-N 1 2 422.507 0.180 20 30 HCEDLO CC#CC[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000557056444 1079107851 /nfs/dbraw/zinc/10/78/51/1079107851.db2.gz XFELNLRMBBVTTL-UHFFFAOYSA-N 1 2 409.508 0.492 20 30 HCEDLO CC#CC[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000557056444 1079107849 /nfs/dbraw/zinc/10/78/49/1079107849.db2.gz XFELNLRMBBVTTL-UHFFFAOYSA-N 1 2 409.508 0.492 20 30 HCEDLO C=CCNC(=O)CN1CCN(C(=O)[C@@H](C)[NH+]2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000599389612 1073618998 /nfs/dbraw/zinc/61/89/98/1073618998.db2.gz FJZHFMVCIBKKED-GOSISDBHSA-N 1 2 417.529 0.783 20 30 HCEDLO Cn1cc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1C(N)=O ZINC000603492225 1073535344 /nfs/dbraw/zinc/53/53/44/1073535344.db2.gz HOPXJOBRUUTQAG-UHFFFAOYSA-N 1 2 401.492 0.892 20 30 HCEDLO Cn1cc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1C(N)=O ZINC000603492225 1073535319 /nfs/dbraw/zinc/53/53/19/1073535319.db2.gz HOPXJOBRUUTQAG-UHFFFAOYSA-N 1 2 401.492 0.892 20 30 HCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3cccnc3)CC2)cc1 ZINC000603561549 1073568757 /nfs/dbraw/zinc/56/87/57/1073568757.db2.gz RDIZVHOBYBXURP-UHFFFAOYSA-N 1 2 413.503 0.966 20 30 HCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C[C@H](C)O1 ZINC000603581365 1073571724 /nfs/dbraw/zinc/57/17/24/1073571724.db2.gz RHPFBVFMJUBOQG-CALCHBBNSA-N 1 2 408.524 0.909 20 30 HCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C[C@@H](C)O1 ZINC000603581366 1073571825 /nfs/dbraw/zinc/57/18/25/1073571825.db2.gz RHPFBVFMJUBOQG-IAGOWNOFSA-N 1 2 408.524 0.909 20 30 HCEDLO C[C@H]1CN(S(=O)(=O)N2CC[NH+](CCOc3ccc(C#N)cc3)CC2)C[C@H](C)O1 ZINC000603581367 1073572068 /nfs/dbraw/zinc/57/20/68/1073572068.db2.gz RHPFBVFMJUBOQG-IRXDYDNUSA-N 1 2 408.524 0.909 20 30 HCEDLO CC(C)(CNC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1)[NH+]1CCOCC1 ZINC000603590750 1073575528 /nfs/dbraw/zinc/57/55/28/1073575528.db2.gz ZVSKBMHCWQWMNB-UHFFFAOYSA-N 1 2 416.526 0.773 20 30 HCEDLO CN(CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccnc1 ZINC000603615714 1073585234 /nfs/dbraw/zinc/58/52/34/1073585234.db2.gz CJSPRGHVWDGDQV-UHFFFAOYSA-N 1 2 413.503 0.918 20 30 HCEDLO N#Cc1cc([N+](=O)[O-])cnc1NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000603853552 1073644838 /nfs/dbraw/zinc/64/48/38/1073644838.db2.gz AKKPWPMHHWMYGM-UHFFFAOYSA-N 1 2 417.451 0.820 20 30 HCEDLO CCn1cc(C#N)c(=O)n(CC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1=O ZINC000603908919 1073662329 /nfs/dbraw/zinc/66/23/29/1073662329.db2.gz YKDGDZGJZUMJQM-UHFFFAOYSA-N 1 2 423.473 0.181 20 30 HCEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000604096264 1073693071 /nfs/dbraw/zinc/69/30/71/1073693071.db2.gz DYJWQUAQVYGSQR-UHFFFAOYSA-N 1 2 421.523 0.163 20 30 HCEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000604096264 1073693058 /nfs/dbraw/zinc/69/30/58/1073693058.db2.gz DYJWQUAQVYGSQR-UHFFFAOYSA-N 1 2 421.523 0.163 20 30 HCEDLO C=CCNC(=O)CN1CCN(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000604159465 1073715758 /nfs/dbraw/zinc/71/57/58/1073715758.db2.gz NCWQFMYWTUYWNQ-FQEVSTJZSA-N 1 2 415.538 0.517 20 30 HCEDLO C=CCNC(=O)CN1CCN(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000604159465 1073715745 /nfs/dbraw/zinc/71/57/45/1073715745.db2.gz NCWQFMYWTUYWNQ-FQEVSTJZSA-N 1 2 415.538 0.517 20 30 HCEDLO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000604159466 1073715959 /nfs/dbraw/zinc/71/59/59/1073715959.db2.gz NCWQFMYWTUYWNQ-HXUWFJFHSA-N 1 2 415.538 0.517 20 30 HCEDLO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000604159466 1073715942 /nfs/dbraw/zinc/71/59/42/1073715942.db2.gz NCWQFMYWTUYWNQ-HXUWFJFHSA-N 1 2 415.538 0.517 20 30 HCEDLO C=CCNC(=O)CN1CCN(C(=O)NCc2ccccc2C[NH+]2CCOCC2)CC1 ZINC000604161389 1073717678 /nfs/dbraw/zinc/71/76/78/1073717678.db2.gz BMMBOYCLRXABGX-UHFFFAOYSA-N 1 2 415.538 0.648 20 30 HCEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CC1 ZINC000604441391 1073807105 /nfs/dbraw/zinc/80/71/05/1073807105.db2.gz PIVCYGXYKRQPCU-UHFFFAOYSA-N 1 2 411.510 0.821 20 30 HCEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CC1 ZINC000604441391 1073807101 /nfs/dbraw/zinc/80/71/01/1073807101.db2.gz PIVCYGXYKRQPCU-UHFFFAOYSA-N 1 2 411.510 0.821 20 30 HCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000604540821 1073816720 /nfs/dbraw/zinc/81/67/20/1073816720.db2.gz NMXBJZKDZOSRMS-UHFFFAOYSA-N 1 2 414.487 0.929 20 30 HCEDLO C=CCOc1ccc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1OC ZINC000605378382 1073964819 /nfs/dbraw/zinc/96/48/19/1073964819.db2.gz POTULIPLQFTMBS-KRWDZBQOSA-N 1 2 403.479 0.923 20 30 HCEDLO C=CCc1ccc(OCC(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(OC)c1 ZINC000605379062 1073967652 /nfs/dbraw/zinc/96/76/52/1073967652.db2.gz FRFAZYYKPJCDDA-GOSISDBHSA-N 1 2 417.506 0.852 20 30 HCEDLO C=CCc1ccc(OCC(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(OC)c1 ZINC000605379063 1073967382 /nfs/dbraw/zinc/96/73/82/1073967382.db2.gz FRFAZYYKPJCDDA-SFHVURJKSA-N 1 2 417.506 0.852 20 30 HCEDLO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[NH+](Cc3ccc(CC)s3)CC2)C1=O ZINC000606395282 1074172397 /nfs/dbraw/zinc/17/23/97/1074172397.db2.gz XAOZMVNCNSFVNN-UHFFFAOYSA-N 1 2 404.492 0.932 20 30 HCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)NCCCN3CCCS3(=O)=O)CC2)cc1 ZINC000608783020 1074504473 /nfs/dbraw/zinc/50/44/73/1074504473.db2.gz VBPKMURPXYYMAI-UHFFFAOYSA-N 1 2 405.524 0.811 20 30 HCEDLO N#Cc1ccc(C(=O)NCC(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000608891134 1074521712 /nfs/dbraw/zinc/52/17/12/1074521712.db2.gz VVNHLBZAJHPNBB-UHFFFAOYSA-N 1 2 420.473 0.538 20 30 HCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)COCC(=O)NCc3cccnc3)CC2)cc1 ZINC000609029450 1074533104 /nfs/dbraw/zinc/53/31/04/1074533104.db2.gz QJFIWIJCUYMWGR-UHFFFAOYSA-N 1 2 407.474 0.930 20 30 HCEDLO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCO)CC3)CC2)cc1 ZINC000609049534 1074535295 /nfs/dbraw/zinc/53/52/95/1074535295.db2.gz UPHKBYQLRWOHIY-UHFFFAOYSA-N 1 2 406.508 0.095 20 30 HCEDLO CN(C)C(=O)[C@H]1CCC[N@H+]1CCCNC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000609077581 1074812787 /nfs/dbraw/zinc/81/27/87/1074812787.db2.gz XJEKBDDZPOSJSH-GOSISDBHSA-N 1 2 420.535 0.532 20 30 HCEDLO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000609077581 1074812783 /nfs/dbraw/zinc/81/27/83/1074812783.db2.gz XJEKBDDZPOSJSH-GOSISDBHSA-N 1 2 420.535 0.532 20 30 HCEDLO CN(C)C(=O)[C@@H]1CCC[N@H+]1CCCNC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000609077582 1074812832 /nfs/dbraw/zinc/81/28/32/1074812832.db2.gz XJEKBDDZPOSJSH-SFHVURJKSA-N 1 2 420.535 0.532 20 30 HCEDLO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000609077582 1074812830 /nfs/dbraw/zinc/81/28/30/1074812830.db2.gz XJEKBDDZPOSJSH-SFHVURJKSA-N 1 2 420.535 0.532 20 30 HCEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1 ZINC000609156688 1077286433 /nfs/dbraw/zinc/28/64/33/1077286433.db2.gz FMELZRCKZHTBLU-UHFFFAOYSA-N 1 2 421.523 0.081 20 30 HCEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1 ZINC000609156688 1077286426 /nfs/dbraw/zinc/28/64/26/1077286426.db2.gz FMELZRCKZHTBLU-UHFFFAOYSA-N 1 2 421.523 0.081 20 30 HCEDLO N#CCCCOc1cccnc1NC(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609171410 1077446865 /nfs/dbraw/zinc/44/68/65/1077446865.db2.gz WBJNORJCAAGNGJ-INIZCTEOSA-N 1 2 401.467 0.883 20 30 HCEDLO N#CCCCOc1cccnc1NC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609171411 1077446755 /nfs/dbraw/zinc/44/67/55/1077446755.db2.gz WBJNORJCAAGNGJ-MRXNPFEDSA-N 1 2 401.467 0.883 20 30 HCEDLO C[C@H]1COCC[N@H+]1CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000609213305 1077645816 /nfs/dbraw/zinc/64/58/16/1077645816.db2.gz BUDWLWRTEBKVHP-INIZCTEOSA-N 1 2 421.523 0.295 20 30 HCEDLO C[C@H]1COCC[N@@H+]1CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000609213305 1077645807 /nfs/dbraw/zinc/64/58/07/1077645807.db2.gz BUDWLWRTEBKVHP-INIZCTEOSA-N 1 2 421.523 0.295 20 30 HCEDLO C[C@@H]1COCC[N@H+]1CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000609213310 1077645942 /nfs/dbraw/zinc/64/59/42/1077645942.db2.gz BUDWLWRTEBKVHP-MRXNPFEDSA-N 1 2 421.523 0.295 20 30 HCEDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000609213310 1077645937 /nfs/dbraw/zinc/64/59/37/1077645937.db2.gz BUDWLWRTEBKVHP-MRXNPFEDSA-N 1 2 421.523 0.295 20 30 HCEDLO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000609296783 1078866590 /nfs/dbraw/zinc/86/65/90/1078866590.db2.gz VYXUKAAOESINDA-HNNXBMFYSA-N 1 2 401.515 0.891 20 30 HCEDLO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000609296784 1078866866 /nfs/dbraw/zinc/86/68/66/1078866866.db2.gz VYXUKAAOESINDA-OAHLLOKOSA-N 1 2 401.515 0.891 20 30 HCEDLO CCN1CC[NH+](Cc2ccc(NC(=O)C(=O)NC3CCN(CC#N)CC3)cc2)CC1 ZINC000609342281 1079250360 /nfs/dbraw/zinc/25/03/60/1079250360.db2.gz TYOLAZNKJZDLNR-UHFFFAOYSA-N 1 2 412.538 0.867 20 30 HCEDLO N#CCNC(=O)CSc1nc2ccsc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000609407011 1079255910 /nfs/dbraw/zinc/25/59/10/1079255910.db2.gz VPOYLCRCOADIIF-UHFFFAOYSA-N 1 2 407.521 0.912 20 30 HCEDLO N#CCCCCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000609464925 1079269753 /nfs/dbraw/zinc/26/97/53/1079269753.db2.gz FEPMSEFQLCFSQZ-UHFFFAOYSA-N 1 2 415.541 0.147 20 30 HCEDLO N#Cc1cnn2c1[nH]c(Cn1nnc([C@H]3C[N@@H+](Cc4ccccc4)CCO3)n1)cc2=O ZINC000609479277 1079273496 /nfs/dbraw/zinc/27/34/96/1079273496.db2.gz DSBFELLAAJTDQM-QGZVFWFLSA-N 1 2 417.433 0.915 20 30 HCEDLO N#Cc1cnn2c1[nH]c(Cn1nnc([C@H]3C[N@H+](Cc4ccccc4)CCO3)n1)cc2=O ZINC000609479277 1079273488 /nfs/dbraw/zinc/27/34/88/1079273488.db2.gz DSBFELLAAJTDQM-QGZVFWFLSA-N 1 2 417.433 0.915 20 30 HCEDLO CN1CC[NH+](CC2CCN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CC2)CC1 ZINC000609523465 1078475052 /nfs/dbraw/zinc/47/50/52/1078475052.db2.gz XGUXZCLZIOUDAW-UHFFFAOYSA-N 1 2 418.563 0.959 20 30 HCEDLO Cn1c(=O)c(C#N)c(N2CC[NH+]([C@@H](CO)c3ccc(Cl)cc3)CC2)n(C)c1=O ZINC000609564157 1078476989 /nfs/dbraw/zinc/47/69/89/1078476989.db2.gz NLUSUTXOBXEHJR-INIZCTEOSA-N 1 2 403.870 0.465 20 30 HCEDLO Cn1c(=O)c(C#N)c(N2CC[NH+]([C@H](CO)c3ccc(Cl)cc3)CC2)n(C)c1=O ZINC000609564158 1078476906 /nfs/dbraw/zinc/47/69/06/1078476906.db2.gz NLUSUTXOBXEHJR-MRXNPFEDSA-N 1 2 403.870 0.465 20 30 HCEDLO N#Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000609643374 1078499950 /nfs/dbraw/zinc/49/99/50/1078499950.db2.gz BJRLURWRSQEFLY-UHFFFAOYSA-N 1 2 400.464 0.230 20 30 HCEDLO COCCNS(=O)(=O)c1ccc(C[NH2+][C@@H](C(N)=O)c2ccc(C#N)cc2)cc1 ZINC000609676591 1078512201 /nfs/dbraw/zinc/51/22/01/1078512201.db2.gz RKJQBBDMECXXHD-GOSISDBHSA-N 1 2 402.476 0.799 20 30 HCEDLO COCCNS(=O)(=O)c1ccc(C[NH2+][C@H](C(N)=O)c2ccc(C#N)cc2)cc1 ZINC000609676592 1078512269 /nfs/dbraw/zinc/51/22/69/1078512269.db2.gz RKJQBBDMECXXHD-SFHVURJKSA-N 1 2 402.476 0.799 20 30 HCEDLO N#Cc1ccc([C@H]([NH2+]CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(N)=O)cc1 ZINC000609676643 1078512082 /nfs/dbraw/zinc/51/20/82/1078512082.db2.gz ZGYNPYFCWSOIGR-INIZCTEOSA-N 1 2 403.420 0.561 20 30 HCEDLO N#Cc1ccc([C@@H]([NH2+]CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(N)=O)cc1 ZINC000609676644 1078512144 /nfs/dbraw/zinc/51/21/44/1078512144.db2.gz ZGYNPYFCWSOIGR-MRXNPFEDSA-N 1 2 403.420 0.561 20 30 HCEDLO Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836039 1078549038 /nfs/dbraw/zinc/54/90/38/1078549038.db2.gz GEFPGXWODDPYSS-GOSISDBHSA-N 1 2 416.526 0.396 20 30 HCEDLO Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836040 1078548912 /nfs/dbraw/zinc/54/89/12/1078548912.db2.gz GEFPGXWODDPYSS-SFHVURJKSA-N 1 2 416.526 0.396 20 30 HCEDLO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836147 1078548925 /nfs/dbraw/zinc/54/89/25/1078548925.db2.gz OLLVJESBFARZTL-INIZCTEOSA-N 1 2 415.494 0.258 20 30 HCEDLO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836148 1078549164 /nfs/dbraw/zinc/54/91/64/1078549164.db2.gz OLLVJESBFARZTL-MRXNPFEDSA-N 1 2 415.494 0.258 20 30 HCEDLO N#Cc1ccc(CSCC(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609836205 1078548472 /nfs/dbraw/zinc/54/84/72/1078548472.db2.gz UIBAACTWEQBIQW-GOSISDBHSA-N 1 2 402.520 0.841 20 30 HCEDLO N#Cc1ccc(CSCC(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609836206 1078548416 /nfs/dbraw/zinc/54/84/16/1078548416.db2.gz UIBAACTWEQBIQW-SFHVURJKSA-N 1 2 402.520 0.841 20 30 HCEDLO N#Cc1ccc(N2CCC[C@@H]2C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609880919 1078558204 /nfs/dbraw/zinc/55/82/04/1078558204.db2.gz NBQRWHDBUDTNPX-AZUAARDMSA-N 1 2 411.506 0.576 20 30 HCEDLO N#Cc1ccc(N2CCC[C@H]2C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609880920 1078558391 /nfs/dbraw/zinc/55/83/91/1078558391.db2.gz NBQRWHDBUDTNPX-ICSRJNTNSA-N 1 2 411.506 0.576 20 30 HCEDLO N#Cc1ccc(N2CCC[C@H]2C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609880921 1078558188 /nfs/dbraw/zinc/55/81/88/1078558188.db2.gz NBQRWHDBUDTNPX-QUCCMNQESA-N 1 2 411.506 0.576 20 30 HCEDLO N#Cc1ccc(N2CCC[C@@H]2C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609880922 1078558343 /nfs/dbraw/zinc/55/83/43/1078558343.db2.gz NBQRWHDBUDTNPX-UYAOXDASSA-N 1 2 411.506 0.576 20 30 HCEDLO N#Cc1cc(NC(=O)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F ZINC000609954035 1078571972 /nfs/dbraw/zinc/57/19/72/1078571972.db2.gz OTDPKGBFWRWSFD-UHFFFAOYSA-N 1 2 424.436 0.886 20 30 HCEDLO N#Cc1ccc(NC(=O)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000609954242 1078571815 /nfs/dbraw/zinc/57/18/15/1078571815.db2.gz YCWWFJRPDNCJRT-UHFFFAOYSA-N 1 2 406.446 0.747 20 30 HCEDLO N#Cc1cccc(NC(=O)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000609954252 1078571945 /nfs/dbraw/zinc/57/19/45/1078571945.db2.gz YJJMHQCKCDNBGC-UHFFFAOYSA-N 1 2 406.446 0.747 20 30 HCEDLO N#Cc1ccc(OCC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1 ZINC000609984705 1078582662 /nfs/dbraw/zinc/58/26/62/1078582662.db2.gz YBWFDJCYLLQXDT-UHFFFAOYSA-N 1 2 408.462 0.912 20 30 HCEDLO N#Cc1ccc(OCC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1 ZINC000609984705 1078582659 /nfs/dbraw/zinc/58/26/59/1078582659.db2.gz YBWFDJCYLLQXDT-UHFFFAOYSA-N 1 2 408.462 0.912 20 30 HCEDLO N#Cc1ccc(NCC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1 ZINC000610003462 1078589916 /nfs/dbraw/zinc/58/99/16/1078589916.db2.gz GVUCGECYQVGFPS-UHFFFAOYSA-N 1 2 407.478 0.946 20 30 HCEDLO N#Cc1ccc(NCC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1 ZINC000610003462 1078589904 /nfs/dbraw/zinc/58/99/04/1078589904.db2.gz GVUCGECYQVGFPS-UHFFFAOYSA-N 1 2 407.478 0.946 20 30 HCEDLO N#Cc1cccc(CNC(=O)CN2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)c1 ZINC000610004705 1078589811 /nfs/dbraw/zinc/58/98/11/1078589811.db2.gz ADRJVIRYVDONFJ-UHFFFAOYSA-N 1 2 421.505 0.623 20 30 HCEDLO CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000610004843 1078590059 /nfs/dbraw/zinc/59/00/59/1078590059.db2.gz MFWBNDRDYRUXQT-HXUWFJFHSA-N 1 2 401.515 0.490 20 30 HCEDLO N#Cc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)c1 ZINC000610008017 1078591305 /nfs/dbraw/zinc/59/13/05/1078591305.db2.gz CLYBRIXWWLNUKK-UHFFFAOYSA-N 1 2 414.491 0.696 20 30 HCEDLO N#Cc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)c1 ZINC000610008017 1078591297 /nfs/dbraw/zinc/59/12/97/1078591297.db2.gz CLYBRIXWWLNUKK-UHFFFAOYSA-N 1 2 414.491 0.696 20 30 HCEDLO N#CCN1CCC(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)CC1 ZINC000610014474 1078595083 /nfs/dbraw/zinc/59/50/83/1078595083.db2.gz SVESNBUIOHJQCA-UHFFFAOYSA-N 1 2 414.514 0.133 20 30 HCEDLO N#CCN1CCC(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)CC1 ZINC000610014474 1078595075 /nfs/dbraw/zinc/59/50/75/1078595075.db2.gz SVESNBUIOHJQCA-UHFFFAOYSA-N 1 2 414.514 0.133 20 30 HCEDLO N#Cc1cccc(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)c1 ZINC000610031852 1078600309 /nfs/dbraw/zinc/60/03/09/1078600309.db2.gz LTDMDMMYTZBLAG-UHFFFAOYSA-N 1 2 421.461 0.472 20 30 HCEDLO N#Cc1cccc(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)c1 ZINC000610031852 1078600306 /nfs/dbraw/zinc/60/03/06/1078600306.db2.gz LTDMDMMYTZBLAG-UHFFFAOYSA-N 1 2 421.461 0.472 20 30 HCEDLO N#Cc1ccc(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1 ZINC000610031995 1078600211 /nfs/dbraw/zinc/60/02/11/1078600211.db2.gz SROTYTNTNAZONY-UHFFFAOYSA-N 1 2 421.461 0.472 20 30 HCEDLO N#Cc1ccc(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1 ZINC000610031995 1078600200 /nfs/dbraw/zinc/60/02/00/1078600200.db2.gz SROTYTNTNAZONY-UHFFFAOYSA-N 1 2 421.461 0.472 20 30 HCEDLO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000610113658 1078624771 /nfs/dbraw/zinc/62/47/71/1078624771.db2.gz JOZSDEPIPJHXLE-UHFFFAOYSA-N 1 2 407.482 0.586 20 30 HCEDLO COCCN(CCC#N)C(=O)C(=O)Nc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000615253911 1078648441 /nfs/dbraw/zinc/64/84/41/1078648441.db2.gz KQRPWLWYZXCYKH-UHFFFAOYSA-N 1 2 415.494 0.678 20 30 HCEDLO COCCN(CCC#N)C(=O)C(=O)Nc1ccccc1C[NH+]1CCN(C(C)=O)CC1 ZINC000615254141 1078648481 /nfs/dbraw/zinc/64/84/81/1078648481.db2.gz OXNFAJDPQWGTHR-UHFFFAOYSA-N 1 2 415.494 0.678 20 30 HCEDLO COCCN(CCC#N)C(=O)C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000615254220 1078648427 /nfs/dbraw/zinc/64/84/27/1078648427.db2.gz QIGKRHIAJXFAKA-UHFFFAOYSA-N 1 2 401.467 0.401 20 30 HCEDLO COCCN(CCC#N)C(=O)C(=O)Nc1cccc(C[NH+]2CCN(C(C)=O)CC2)c1 ZINC000615254274 1078648995 /nfs/dbraw/zinc/64/89/95/1078648995.db2.gz HGNAMQRVVYSWEX-UHFFFAOYSA-N 1 2 415.494 0.678 20 30 HCEDLO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1 ZINC000615455253 1078670775 /nfs/dbraw/zinc/67/07/75/1078670775.db2.gz ZCHIMFIIJPGCSN-KRWDZBQOSA-N 1 2 416.503 0.768 20 30 HCEDLO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1 ZINC000615455255 1078670714 /nfs/dbraw/zinc/67/07/14/1078670714.db2.gz ZCHIMFIIJPGCSN-QGZVFWFLSA-N 1 2 416.503 0.768 20 30 HCEDLO N#C[C@@]1(F)CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000615535087 1078673445 /nfs/dbraw/zinc/67/34/45/1078673445.db2.gz LBLDWSQOXPGMNN-KRWDZBQOSA-N 1 2 410.475 0.181 20 30 HCEDLO N#C[C@]1(F)CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000615535091 1078673514 /nfs/dbraw/zinc/67/35/14/1078673514.db2.gz LBLDWSQOXPGMNN-QGZVFWFLSA-N 1 2 410.475 0.181 20 30 HCEDLO N#C[C@@]1(F)CCN(C(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)C1 ZINC000615591874 1078675194 /nfs/dbraw/zinc/67/51/94/1078675194.db2.gz JZRSXTKOBCZUAV-BEFAXECRSA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@@]1(F)CCN(C(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)C1 ZINC000615591874 1078675192 /nfs/dbraw/zinc/67/51/92/1078675192.db2.gz JZRSXTKOBCZUAV-BEFAXECRSA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@]1(F)CCN(C(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)C1 ZINC000615591881 1078675086 /nfs/dbraw/zinc/67/50/86/1078675086.db2.gz JZRSXTKOBCZUAV-DNVCBOLYSA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@]1(F)CCN(C(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)C1 ZINC000615591881 1078675083 /nfs/dbraw/zinc/67/50/83/1078675083.db2.gz JZRSXTKOBCZUAV-DNVCBOLYSA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@]1(F)CCN(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)C1 ZINC000615591884 1078675232 /nfs/dbraw/zinc/67/52/32/1078675232.db2.gz JZRSXTKOBCZUAV-HNAYVOBHSA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@]1(F)CCN(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)C1 ZINC000615591884 1078675225 /nfs/dbraw/zinc/67/52/25/1078675225.db2.gz JZRSXTKOBCZUAV-HNAYVOBHSA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@@]1(F)CCN(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)[nH+]cn3)C2)C1 ZINC000615591888 1078675123 /nfs/dbraw/zinc/67/51/23/1078675123.db2.gz JZRSXTKOBCZUAV-KXBFYZLASA-N 1 2 403.462 0.929 20 30 HCEDLO N#C[C@@]1(F)CCN(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)nc[nH+]3)C2)C1 ZINC000615591888 1078675120 /nfs/dbraw/zinc/67/51/20/1078675120.db2.gz JZRSXTKOBCZUAV-KXBFYZLASA-N 1 2 403.462 0.929 20 30 HCEDLO CC(=O)N1CC[NH+](Cc2cccc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)c2)CC1 ZINC000615632062 1078679988 /nfs/dbraw/zinc/67/99/88/1078679988.db2.gz BEZRBUOFUZEGOH-FQEVSTJZSA-N 1 2 401.442 0.753 20 30 HCEDLO CC(=O)N1CC[NH+](Cc2cccc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)c2)CC1 ZINC000615632064 1078679886 /nfs/dbraw/zinc/67/98/86/1078679886.db2.gz BEZRBUOFUZEGOH-HXUWFJFHSA-N 1 2 401.442 0.753 20 30 HCEDLO CC(=O)N1CC[NH+](Cc2ccc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)cc2)CC1 ZINC000615632185 1078680035 /nfs/dbraw/zinc/68/00/35/1078680035.db2.gz NFVJQORNPVWHHP-FQEVSTJZSA-N 1 2 401.442 0.753 20 30 HCEDLO CC(=O)N1CC[NH+](Cc2ccc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)cc2)CC1 ZINC000615632186 1078680007 /nfs/dbraw/zinc/68/00/07/1078680007.db2.gz NFVJQORNPVWHHP-HXUWFJFHSA-N 1 2 401.442 0.753 20 30 HCEDLO CC(=O)N1CC[NH+](Cc2ccccc2NC(=O)C(=O)N2CC[C@](F)(C#N)C2)CC1 ZINC000615635183 1078680806 /nfs/dbraw/zinc/68/08/06/1078680806.db2.gz SJQIXWMPGSLNDM-FQEVSTJZSA-N 1 2 401.442 0.753 20 30 HCEDLO CC(=O)N1CC[NH+](Cc2ccccc2NC(=O)C(=O)N2CC[C@@](F)(C#N)C2)CC1 ZINC000615635184 1078680834 /nfs/dbraw/zinc/68/08/34/1078680834.db2.gz SJQIXWMPGSLNDM-HXUWFJFHSA-N 1 2 401.442 0.753 20 30 HCEDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2ccc(C#N)nc2)CC3)CC1 ZINC000617132916 1078805861 /nfs/dbraw/zinc/80/58/61/1078805861.db2.gz YOHWBYUAUOBFJT-HNNXBMFYSA-N 1 2 407.478 0.530 20 30 HCEDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2ccc(C#N)nc2)CC3)CC1 ZINC000617132921 1078805902 /nfs/dbraw/zinc/80/59/02/1078805902.db2.gz YOHWBYUAUOBFJT-OAHLLOKOSA-N 1 2 407.478 0.530 20 30 HCEDLO N#Cc1ccc2c(c1)CC[C@H]2NC(=O)C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000618880073 1078876649 /nfs/dbraw/zinc/87/66/49/1078876649.db2.gz BKXDDBIBPUPUAW-GOSISDBHSA-N 1 2 408.462 0.829 20 30 HCEDLO N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000618880074 1078876619 /nfs/dbraw/zinc/87/66/19/1078876619.db2.gz BKXDDBIBPUPUAW-SFHVURJKSA-N 1 2 408.462 0.829 20 30 HCEDLO N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)C(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000618881075 1078876975 /nfs/dbraw/zinc/87/69/75/1078876975.db2.gz UGAYJIWGBUDCPE-IBGZPJMESA-N 1 2 408.462 0.829 20 30 HCEDLO N#Cc1ccc2c(c1)CC[C@H]2NC(=O)C(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000618881076 1078877041 /nfs/dbraw/zinc/87/70/41/1078877041.db2.gz UGAYJIWGBUDCPE-LJQANCHMSA-N 1 2 408.462 0.829 20 30 HCEDLO CN(C)S(=O)(=O)N1CC[NH+](Cc2cn(CCC#N)nc2-c2ccncc2)CC1 ZINC000619069244 1078884777 /nfs/dbraw/zinc/88/47/77/1078884777.db2.gz HRZINLUDAVFRNU-UHFFFAOYSA-N 1 2 403.512 0.783 20 30 HCEDLO N#Cc1ccc(CNC(=O)C(=O)Nc2cnn(CC[NH+]3CCOCC3)c2)cc1Cl ZINC000619836790 1078948835 /nfs/dbraw/zinc/94/88/35/1078948835.db2.gz FMGCOVKDVCERRQ-UHFFFAOYSA-N 1 2 416.869 0.995 20 30 HCEDLO N#Cc1ccc(CNC(=O)C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)cc1Cl ZINC000619838429 1078948861 /nfs/dbraw/zinc/94/88/61/1078948861.db2.gz XKAQHGQDPFBGOX-UHFFFAOYSA-N 1 2 416.869 0.995 20 30 HCEDLO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[NH+](Cc3ccc(OCC)cc3)CC2)C1=O ZINC000623208802 1079199920 /nfs/dbraw/zinc/19/99/20/1079199920.db2.gz XWHLHIFGNJPDJA-UHFFFAOYSA-N 1 2 414.462 0.706 20 30 HCEDLO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[NH+](Cc3cc(C)ccc3OC)CC2)C1=O ZINC000623213631 1079199793 /nfs/dbraw/zinc/19/97/93/1079199793.db2.gz UHYUNLGOVLDBBG-UHFFFAOYSA-N 1 2 414.462 0.625 20 30 HCEDLO C=CCn1c(COC)nnc1N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000669808110 1074786765 /nfs/dbraw/zinc/78/67/65/1074786765.db2.gz BTXJZOQJQHROSY-UHFFFAOYSA-N 1 2 400.487 0.564 20 30 HCEDLO C=CCn1c(COC)nnc1N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000669808110 1074786763 /nfs/dbraw/zinc/78/67/63/1074786763.db2.gz BTXJZOQJQHROSY-UHFFFAOYSA-N 1 2 400.487 0.564 20 30 HCEDLO C=C(C)Cn1c(COC)nnc1N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000670221636 1077953140 /nfs/dbraw/zinc/95/31/40/1077953140.db2.gz HRFDEKUZWVVKPD-UHFFFAOYSA-N 1 2 414.514 0.954 20 30 HCEDLO C=C(C)Cn1c(COC)nnc1N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000670221636 1077953126 /nfs/dbraw/zinc/95/31/26/1077953126.db2.gz HRFDEKUZWVVKPD-UHFFFAOYSA-N 1 2 414.514 0.954 20 30 HCEDLO C=CCCN(C)C(=O)C(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000672662527 1080751011 /nfs/dbraw/zinc/75/10/11/1080751011.db2.gz UUJRWOADZCKIQH-INIZCTEOSA-N 1 2 402.499 0.433 20 30 HCEDLO C=CCCN(C)C(=O)C(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000672662527 1080751000 /nfs/dbraw/zinc/75/10/00/1080751000.db2.gz UUJRWOADZCKIQH-INIZCTEOSA-N 1 2 402.499 0.433 20 30 HCEDLO C=CCCN(C)C(=O)C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000672662528 1080751171 /nfs/dbraw/zinc/75/11/71/1080751171.db2.gz UUJRWOADZCKIQH-MRXNPFEDSA-N 1 2 402.499 0.433 20 30 HCEDLO C=CCCN(C)C(=O)C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000672662528 1080751159 /nfs/dbraw/zinc/75/11/59/1080751159.db2.gz UUJRWOADZCKIQH-MRXNPFEDSA-N 1 2 402.499 0.433 20 30 HCEDLO O=C(NCCNC(=O)N1CC[NH+](CCOc2ccccc2)CC1)C1N=CC=CC1=O ZINC000732466948 1077931507 /nfs/dbraw/zinc/93/15/07/1077931507.db2.gz UERRKVYYNWYXFM-FMQUCBEESA-N 1 2 413.478 0.919 20 30 HCEDLO NC(=NOCC(=O)N1CCC2(CC1)OCCO2)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000761310660 1073516256 /nfs/dbraw/zinc/51/62/56/1073516256.db2.gz UAFYARNKVKLBPF-UHFFFAOYSA-N 1 2 418.494 0.521 20 30 HCEDLO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000761706349 1077637506 /nfs/dbraw/zinc/63/75/06/1077637506.db2.gz MCTUBFWTCDFIKT-GOSISDBHSA-N 1 2 421.519 0.161 20 30 HCEDLO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000761706350 1077637491 /nfs/dbraw/zinc/63/74/91/1077637491.db2.gz MCTUBFWTCDFIKT-SFHVURJKSA-N 1 2 421.519 0.161 20 30 HCEDLO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](OCC[NH+]3CCOCC3)C2)cc1 ZINC000761706373 1077637671 /nfs/dbraw/zinc/63/76/71/1077637671.db2.gz MPEHHDXQCHAMKV-GOSISDBHSA-N 1 2 421.519 0.161 20 30 HCEDLO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H](OCC[NH+]3CCOCC3)C2)cc1 ZINC000761706374 1077637794 /nfs/dbraw/zinc/63/77/94/1077637794.db2.gz MPEHHDXQCHAMKV-SFHVURJKSA-N 1 2 421.519 0.161 20 30 HCEDLO Cn1cnc2c1c(=O)n(CCC[N@H+]1CCO[C@H](c3cccc(C#N)c3)C1)c(=O)n2C ZINC000761764865 1077668236 /nfs/dbraw/zinc/66/82/36/1077668236.db2.gz FJVIMRIUZAVILV-KRWDZBQOSA-N 1 2 408.462 0.769 20 30 HCEDLO Cn1cnc2c1c(=O)n(CCC[N@@H+]1CCO[C@H](c3cccc(C#N)c3)C1)c(=O)n2C ZINC000761764865 1077668235 /nfs/dbraw/zinc/66/82/35/1077668235.db2.gz FJVIMRIUZAVILV-KRWDZBQOSA-N 1 2 408.462 0.769 20 30 HCEDLO Cn1cnc2c1c(=O)n(CCC[N@H+]1CCO[C@@H](c3cccc(C#N)c3)C1)c(=O)n2C ZINC000761764866 1077668877 /nfs/dbraw/zinc/66/88/77/1077668877.db2.gz FJVIMRIUZAVILV-QGZVFWFLSA-N 1 2 408.462 0.769 20 30 HCEDLO Cn1cnc2c1c(=O)n(CCC[N@@H+]1CCO[C@@H](c3cccc(C#N)c3)C1)c(=O)n2C ZINC000761764866 1077668871 /nfs/dbraw/zinc/66/88/71/1077668871.db2.gz FJVIMRIUZAVILV-QGZVFWFLSA-N 1 2 408.462 0.769 20 30 HCEDLO O=C(C#Cc1ccc2c(c1)OCO2)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000762224232 1077831448 /nfs/dbraw/zinc/83/14/48/1077831448.db2.gz YWNSMYWMXQVGPA-UHFFFAOYSA-N 1 2 421.457 0.742 20 30 HCEDLO O=C(C#Cc1ccc2c(c1)OCO2)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000762224232 1077831446 /nfs/dbraw/zinc/83/14/46/1077831446.db2.gz YWNSMYWMXQVGPA-UHFFFAOYSA-N 1 2 421.457 0.742 20 30 HCEDLO N#Cc1cccc([C@@H]2CN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CCO2)c1 ZINC000762303621 1077837682 /nfs/dbraw/zinc/83/76/82/1077837682.db2.gz PDXJMIUMMQUXJQ-PMACEKPBSA-N 1 2 412.490 0.639 20 30 HCEDLO N#Cc1cccc([C@@H]2CN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CCO2)c1 ZINC000762303623 1077837651 /nfs/dbraw/zinc/83/76/51/1077837651.db2.gz PDXJMIUMMQUXJQ-UXHICEINSA-N 1 2 412.490 0.639 20 30 HCEDLO N#Cc1cccc([C@H]2CN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CCO2)c1 ZINC000762303626 1077837679 /nfs/dbraw/zinc/83/76/79/1077837679.db2.gz PDXJMIUMMQUXJQ-VQTJNVASSA-N 1 2 412.490 0.639 20 30 HCEDLO N#Cc1cccc([C@H]2CN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CCO2)c1 ZINC000762303629 1077837655 /nfs/dbraw/zinc/83/76/55/1077837655.db2.gz PDXJMIUMMQUXJQ-WOJBJXKFSA-N 1 2 412.490 0.639 20 30 HCEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000762584036 1077865344 /nfs/dbraw/zinc/86/53/44/1077865344.db2.gz IEENVDQTSYSNNJ-UHFFFAOYSA-N 1 2 415.425 0.944 20 30 HCEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000762584879 1077865548 /nfs/dbraw/zinc/86/55/48/1077865548.db2.gz QVKLXEBGARJVND-UHFFFAOYSA-N 1 2 415.425 0.944 20 30 HCEDLO COc1ccc(C(N)=[NH+]OCC(=O)NCCCN(C(C)C)S(C)(=O)=O)cc1 ZINC000762692328 1077884174 /nfs/dbraw/zinc/88/41/74/1077884174.db2.gz QTTFYKQXBTYBNK-UHFFFAOYSA-N 1 2 400.501 0.508 20 30 HCEDLO Cc1cc(C(N)=[NH+]OCC(=O)NCCCN(C(C)C)S(C)(=O)=O)ccc1F ZINC000762708934 1077888997 /nfs/dbraw/zinc/88/89/97/1077888997.db2.gz JUXJXXMZKUYXCU-UHFFFAOYSA-N 1 2 402.492 0.947 20 30 HCEDLO CC(=O)N[C@H]1CCCN(C(=O)CON=C(N)c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000762724929 1077889671 /nfs/dbraw/zinc/88/96/71/1077889671.db2.gz KHTTUOGMFCSZHP-IBGZPJMESA-N 1 2 417.510 0.283 20 30 HCEDLO CC(=O)N[C@@H]1CCCN(C(=O)CON=C(N)c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000762724931 1077889713 /nfs/dbraw/zinc/88/97/13/1077889713.db2.gz KHTTUOGMFCSZHP-LJQANCHMSA-N 1 2 417.510 0.283 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cnn(-c3nc(CC)cs3)c2)CC1 ZINC000762982492 1077986834 /nfs/dbraw/zinc/98/68/34/1077986834.db2.gz XHVWFCDZFHHWAW-UHFFFAOYSA-N 1 2 400.508 0.789 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cnn(-c3nc(CC)cs3)c2)CC1 ZINC000762982492 1077986822 /nfs/dbraw/zinc/98/68/22/1077986822.db2.gz XHVWFCDZFHHWAW-UHFFFAOYSA-N 1 2 400.508 0.789 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1 ZINC000763351151 1078055008 /nfs/dbraw/zinc/05/50/08/1078055008.db2.gz OPHNNTIATULERO-UHFFFAOYSA-N 1 2 423.495 0.107 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1 ZINC000763351151 1078055004 /nfs/dbraw/zinc/05/50/04/1078055004.db2.gz OPHNNTIATULERO-UHFFFAOYSA-N 1 2 423.495 0.107 20 30 HCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)C[C@H](C)O1 ZINC000763395197 1078099181 /nfs/dbraw/zinc/09/91/81/1078099181.db2.gz CZWSPYXSZADDLI-FCEWJHQRSA-N 1 2 408.524 0.563 20 30 HCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)C[C@@H](C)O1 ZINC000763395198 1078099398 /nfs/dbraw/zinc/09/93/98/1078099398.db2.gz CZWSPYXSZADDLI-GPMSIDNRSA-N 1 2 408.524 0.563 20 30 HCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)C[C@H](C)O1 ZINC000763395199 1078099453 /nfs/dbraw/zinc/09/94/53/1078099453.db2.gz CZWSPYXSZADDLI-JTDSTZFVSA-N 1 2 408.524 0.563 20 30 HCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)C[C@@H](C)O1 ZINC000763395200 1078099495 /nfs/dbraw/zinc/09/94/95/1078099495.db2.gz CZWSPYXSZADDLI-MDZRGWNJSA-N 1 2 408.524 0.563 20 30 HCEDLO C[N@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471370 1078710203 /nfs/dbraw/zinc/71/02/03/1078710203.db2.gz DDVWYLHAZISRPP-DNZUHHBVSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471370 1078710196 /nfs/dbraw/zinc/71/01/96/1078710196.db2.gz DDVWYLHAZISRPP-DNZUHHBVSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471372 1078710377 /nfs/dbraw/zinc/71/03/77/1078710377.db2.gz DDVWYLHAZISRPP-IAFNSTAXSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471372 1078710373 /nfs/dbraw/zinc/71/03/73/1078710373.db2.gz DDVWYLHAZISRPP-IAFNSTAXSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471373 1078710351 /nfs/dbraw/zinc/71/03/51/1078710351.db2.gz DDVWYLHAZISRPP-MGPWXQLLSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471373 1078710347 /nfs/dbraw/zinc/71/03/47/1078710347.db2.gz DDVWYLHAZISRPP-MGPWXQLLSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471374 1078710326 /nfs/dbraw/zinc/71/03/26/1078710326.db2.gz DDVWYLHAZISRPP-YWMAMYRUSA-N 1 2 421.498 0.570 20 30 HCEDLO C[N@@H+]1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000763471374 1078710322 /nfs/dbraw/zinc/71/03/22/1078710322.db2.gz DDVWYLHAZISRPP-YWMAMYRUSA-N 1 2 421.498 0.570 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)C1CC1 ZINC000763943989 1079220425 /nfs/dbraw/zinc/22/04/25/1079220425.db2.gz JKLCFKOWLSFKSC-UHFFFAOYSA-N 1 2 421.519 0.634 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)C1CC1 ZINC000763943989 1079220419 /nfs/dbraw/zinc/22/04/19/1079220419.db2.gz JKLCFKOWLSFKSC-UHFFFAOYSA-N 1 2 421.519 0.634 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 ZINC000763949349 1079221287 /nfs/dbraw/zinc/22/12/87/1079221287.db2.gz LBDCKQIDFSXRLR-UHFFFAOYSA-N 1 2 406.464 0.525 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 ZINC000763949349 1079221277 /nfs/dbraw/zinc/22/12/77/1079221277.db2.gz LBDCKQIDFSXRLR-UHFFFAOYSA-N 1 2 406.464 0.525 20 30 HCEDLO C#CC[N@H+](CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)C1CC1 ZINC000763949526 1079220677 /nfs/dbraw/zinc/22/06/77/1079220677.db2.gz MUKQCCQRVOQFCH-UHFFFAOYSA-N 1 2 407.492 0.752 20 30 HCEDLO C#CC[N@@H+](CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)C1CC1 ZINC000763949526 1079220667 /nfs/dbraw/zinc/22/06/67/1079220667.db2.gz MUKQCCQRVOQFCH-UHFFFAOYSA-N 1 2 407.492 0.752 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)C1CC1 ZINC000763955021 1079224279 /nfs/dbraw/zinc/22/42/79/1079224279.db2.gz GQOUVOLFKZMSIM-UHFFFAOYSA-N 1 2 421.519 0.634 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)C1CC1 ZINC000763955021 1079224268 /nfs/dbraw/zinc/22/42/68/1079224268.db2.gz GQOUVOLFKZMSIM-UHFFFAOYSA-N 1 2 421.519 0.634 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000763956029 1079225183 /nfs/dbraw/zinc/22/51/83/1079225183.db2.gz JGYLFWIWDBWKJC-UHFFFAOYSA-N 1 2 419.503 0.388 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000763956029 1079225172 /nfs/dbraw/zinc/22/51/72/1079225172.db2.gz JGYLFWIWDBWKJC-UHFFFAOYSA-N 1 2 419.503 0.388 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CC1 ZINC000763956470 1079225133 /nfs/dbraw/zinc/22/51/33/1079225133.db2.gz PGPOYGLJLAPZBM-UHFFFAOYSA-N 1 2 406.464 0.525 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CC1 ZINC000763956470 1079225126 /nfs/dbraw/zinc/22/51/26/1079225126.db2.gz PGPOYGLJLAPZBM-UHFFFAOYSA-N 1 2 406.464 0.525 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1)C1CC1 ZINC000763957914 1079227794 /nfs/dbraw/zinc/22/77/94/1079227794.db2.gz MQHAAWBJACDVLY-UHFFFAOYSA-N 1 2 403.504 0.820 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1)C1CC1 ZINC000763957914 1079227786 /nfs/dbraw/zinc/22/77/86/1079227786.db2.gz MQHAAWBJACDVLY-UHFFFAOYSA-N 1 2 403.504 0.820 20 30 HCEDLO C#CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)C1CC1 ZINC000763957934 1079227698 /nfs/dbraw/zinc/22/76/98/1079227698.db2.gz NKVYDPZNWUVSDR-UHFFFAOYSA-N 1 2 403.504 0.820 20 30 HCEDLO C#CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)C1CC1 ZINC000763957934 1079227688 /nfs/dbraw/zinc/22/76/88/1079227688.db2.gz NKVYDPZNWUVSDR-UHFFFAOYSA-N 1 2 403.504 0.820 20 30 HCEDLO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000764080402 1079306542 /nfs/dbraw/zinc/30/65/42/1079306542.db2.gz VWTGMCVGXPPWTN-JZJYNLBNSA-N 1 2 409.512 0.641 20 30 HCEDLO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000764080403 1079307032 /nfs/dbraw/zinc/30/70/32/1079307032.db2.gz VWTGMCVGXPPWTN-LVZFUZTISA-N 1 2 409.512 0.641 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)Cc2c(C)nn(CC(F)(F)F)c2C)CC1 ZINC000764159560 1079313014 /nfs/dbraw/zinc/31/30/14/1079313014.db2.gz UMGMUCPXIQQUAT-UHFFFAOYSA-N 1 2 413.444 0.888 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)Cc2c(C)nn(CC(F)(F)F)c2C)CC1 ZINC000764159560 1079313007 /nfs/dbraw/zinc/31/30/07/1079313007.db2.gz UMGMUCPXIQQUAT-UHFFFAOYSA-N 1 2 413.444 0.888 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cnn(CCO)c2-c2ccccc2)CC1 ZINC000764500181 1079349948 /nfs/dbraw/zinc/34/99/48/1079349948.db2.gz UZZWMKAYEMOPLB-UHFFFAOYSA-N 1 2 409.490 0.440 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cnn(CCO)c2-c2ccccc2)CC1 ZINC000764500181 1079349941 /nfs/dbraw/zinc/34/99/41/1079349941.db2.gz UZZWMKAYEMOPLB-UHFFFAOYSA-N 1 2 409.490 0.440 20 30 HCEDLO C#CC[C@]1(C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000764613562 1079357969 /nfs/dbraw/zinc/35/79/69/1079357969.db2.gz QCPRGILWXMBREL-DYESRHJHSA-N 1 2 409.527 0.931 20 30 HCEDLO C#CC[C@]1(C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000764613563 1079358202 /nfs/dbraw/zinc/35/82/02/1079358202.db2.gz QCPRGILWXMBREL-LAUBAEHRSA-N 1 2 409.527 0.931 20 30 HCEDLO C#CC[C@@]1(C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000764613564 1079358251 /nfs/dbraw/zinc/35/82/51/1079358251.db2.gz QCPRGILWXMBREL-UTKZUKDTSA-N 1 2 409.527 0.931 20 30 HCEDLO C#CC[C@@]1(C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000764613565 1079358328 /nfs/dbraw/zinc/35/83/28/1079358328.db2.gz QCPRGILWXMBREL-UWJYYQICSA-N 1 2 409.527 0.931 20 30 HCEDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1 ZINC000764746543 1079367844 /nfs/dbraw/zinc/36/78/44/1079367844.db2.gz MKCLMKIAHVPTQA-UHFFFAOYSA-N 1 2 417.495 0.769 20 30 HCEDLO C#CCN(C(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000765015639 1079386747 /nfs/dbraw/zinc/38/67/47/1079386747.db2.gz WKSCYWTYPSHWOP-KRWDZBQOSA-N 1 2 418.519 0.159 20 30 HCEDLO C#CCN(C(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000765016165 1079386601 /nfs/dbraw/zinc/38/66/01/1079386601.db2.gz WKSCYWTYPSHWOP-QGZVFWFLSA-N 1 2 418.519 0.159 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCCN=C1NS(=O)(=O)c2ccccc21 ZINC000765249999 1079406068 /nfs/dbraw/zinc/40/60/68/1079406068.db2.gz AWSZUNVAXDSJIT-AWEZNQCLSA-N 1 2 419.463 0.129 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCCN=C1NS(=O)(=O)c2ccccc21 ZINC000765249999 1079406052 /nfs/dbraw/zinc/40/60/52/1079406052.db2.gz AWSZUNVAXDSJIT-AWEZNQCLSA-N 1 2 419.463 0.129 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[C@H](C)N=C1NS(=O)(=O)c2ccccc21 ZINC000765250092 1079406188 /nfs/dbraw/zinc/40/61/88/1079406188.db2.gz BSFHKAIHCXAEOG-FZMZJTMJSA-N 1 2 419.463 0.127 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[C@H](C)N=C1NS(=O)(=O)c2ccccc21 ZINC000765250092 1079406182 /nfs/dbraw/zinc/40/61/82/1079406182.db2.gz BSFHKAIHCXAEOG-FZMZJTMJSA-N 1 2 419.463 0.127 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[C@@H](C)N=C1NS(=O)(=O)c2ccccc21 ZINC000765250096 1079405687 /nfs/dbraw/zinc/40/56/87/1079405687.db2.gz BSFHKAIHCXAEOG-RISCZKNCSA-N 1 2 419.463 0.127 20 30 HCEDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[C@@H](C)N=C1NS(=O)(=O)c2ccccc21 ZINC000765250096 1079405671 /nfs/dbraw/zinc/40/56/71/1079405671.db2.gz BSFHKAIHCXAEOG-RISCZKNCSA-N 1 2 419.463 0.127 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(Br)c(C)n(C)c2=O)CC1 ZINC000765315946 1079416939 /nfs/dbraw/zinc/41/69/39/1079416939.db2.gz RSOKTAKCUYMPEX-UHFFFAOYSA-N 1 2 423.311 0.354 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(Br)c(C)n(C)c2=O)CC1 ZINC000765315946 1079416918 /nfs/dbraw/zinc/41/69/18/1079416918.db2.gz RSOKTAKCUYMPEX-UHFFFAOYSA-N 1 2 423.311 0.354 20 30 HCEDLO C#CCNC(=O)C1CCN(C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000765355288 1079421975 /nfs/dbraw/zinc/42/19/75/1079421975.db2.gz 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HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 ZINC000765423386 1079434656 /nfs/dbraw/zinc/43/46/56/1079434656.db2.gz IGKYBCRFQAMBTO-QGZVFWFLSA-N 1 2 422.526 0.296 20 30 HCEDLO NC(=NOCC(=O)N1CCOC[C@H]1C1CC1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000765532461 1079467381 /nfs/dbraw/zinc/46/73/81/1079467381.db2.gz VCRNSJSXHWCUHI-IBGZPJMESA-N 1 2 402.495 0.793 20 30 HCEDLO NC(=NOCC(=O)N1CCOC[C@@H]1C1CC1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000765532462 1079467306 /nfs/dbraw/zinc/46/73/06/1079467306.db2.gz VCRNSJSXHWCUHI-LJQANCHMSA-N 1 2 402.495 0.793 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(=O)n(-c3ccccc3F)n2)CC1 ZINC000765782218 1080024026 /nfs/dbraw/zinc/02/40/26/1080024026.db2.gz MQQDMRBFWOFMDZ-UHFFFAOYSA-N 1 2 411.437 0.269 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(=O)n(-c3ccccc3F)n2)CC1 ZINC000765782218 1080024016 /nfs/dbraw/zinc/02/40/16/1080024016.db2.gz MQQDMRBFWOFMDZ-UHFFFAOYSA-N 1 2 411.437 0.269 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)CC1 ZINC000765785168 1080024546 /nfs/dbraw/zinc/02/45/46/1080024546.db2.gz XFMQXOVCUJPOBI-AWEZNQCLSA-N 1 2 416.469 0.819 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)CC1 ZINC000765785168 1080024538 /nfs/dbraw/zinc/02/45/38/1080024538.db2.gz XFMQXOVCUJPOBI-AWEZNQCLSA-N 1 2 416.469 0.819 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](CC(F)F)NC(=O)OC(C)(C)C)CC1 ZINC000765785171 1080024575 /nfs/dbraw/zinc/02/45/75/1080024575.db2.gz XFMQXOVCUJPOBI-CQSZACIVSA-N 1 2 416.469 0.819 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](CC(F)F)NC(=O)OC(C)(C)C)CC1 ZINC000765785171 1080024566 /nfs/dbraw/zinc/02/45/66/1080024566.db2.gz XFMQXOVCUJPOBI-CQSZACIVSA-N 1 2 416.469 0.819 20 30 HCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(Br)c(C)[nH]c2=O)CC1 ZINC000766003691 1081369412 /nfs/dbraw/zinc/36/94/12/1081369412.db2.gz AZKZNJKFSCJAKT-UHFFFAOYSA-N 1 2 409.284 0.755 20 30 HCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(Br)c(C)[nH]c2=O)CC1 ZINC000766003691 1081369405 /nfs/dbraw/zinc/36/94/05/1081369405.db2.gz AZKZNJKFSCJAKT-UHFFFAOYSA-N 1 2 409.284 0.755 20 30 HCEDLO N#Cc1ccc(NCCNC(=O)C(=O)NCc2ccccc2C[NH+]2CCOCC2)nc1 ZINC000785442281 1080092050 /nfs/dbraw/zinc/09/20/50/1080092050.db2.gz JGCRXNAHCKDSHM-UHFFFAOYSA-N 1 2 422.489 0.630 20 30 HCEDLO N#Cc1cccnc1NCCNC(=O)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000785444659 1080110466 /nfs/dbraw/zinc/11/04/66/1080110466.db2.gz TZNIIBCACAJLCT-UHFFFAOYSA-N 1 2 422.489 0.630 20 30 HCEDLO C=CCn1c(=O)c2ccc(C(=O)N3CCN(C(=O)C[NH+](C)C)CC3)cc2[nH]c1=S ZINC000914858746 1077782119 /nfs/dbraw/zinc/78/21/19/1077782119.db2.gz IZQJJBBMLSCYSI-UHFFFAOYSA-N 1 2 415.519 0.717 20 30 HCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)NCCCC)CC2)c1=O ZINC000915206378 1077840067 /nfs/dbraw/zinc/84/00/67/1077840067.db2.gz UXAVODVPOIHPDX-UHFFFAOYSA-N 1 2 405.499 0.130 20 30 HCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)c1=O ZINC000915211876 1077840221 /nfs/dbraw/zinc/84/02/21/1077840221.db2.gz HZSYGWWQTJFHIY-UHFFFAOYSA-N 1 2 405.499 0.080 20 30 HCEDLO CC(C)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000915649163 1077945875 /nfs/dbraw/zinc/94/58/75/1077945875.db2.gz WXBJANXXTFSWCZ-PBHICJAKSA-N 1 2 408.524 0.587 20 30 HCEDLO CC(C)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000915649169 1077945914 /nfs/dbraw/zinc/94/59/14/1077945914.db2.gz WXBJANXXTFSWCZ-YOEHRIQHSA-N 1 2 408.524 0.587 20 30 HCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)NCCNc2ccc(C#N)cn2)CC1 ZINC000916520904 1078090709 /nfs/dbraw/zinc/09/07/09/1078090709.db2.gz VEJRTXNJGMDCJR-UHFFFAOYSA-N 1 2 406.454 0.574 20 30 HCEDLO C#CC[NH+]1CCN(CN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CC1 ZINC000917423661 1078288443 /nfs/dbraw/zinc/28/84/43/1078288443.db2.gz YCHJYCIYJCTWML-IBGZPJMESA-N 1 2 404.492 0.065 20 30 HCEDLO C#CC[NH+]1CCN(CN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CC1 ZINC000917423663 1078288403 /nfs/dbraw/zinc/28/84/03/1078288403.db2.gz YCHJYCIYJCTWML-LJQANCHMSA-N 1 2 404.492 0.065 20 30 HCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(CC(=O)N3CCCC3)CC2)c1=O ZINC000917460408 1078291442 /nfs/dbraw/zinc/29/14/42/1078291442.db2.gz HLUJTIDPCPCAPZ-UHFFFAOYSA-N 1 2 417.510 0.226 20 30 HCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)N(C)CCCC)CC2)c1=O ZINC000917480945 1078295004 /nfs/dbraw/zinc/29/50/04/1078295004.db2.gz RHVMDHHSIQIPQH-UHFFFAOYSA-N 1 2 419.526 0.472 20 30 HCEDLO CC(=NNc1ncnc2nc[nH]c21)c1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000917556213 1078307193 /nfs/dbraw/zinc/30/71/93/1078307193.db2.gz WSRREDKYIJPGDR-UHFFFAOYSA-N 1 2 400.468 0.783 20 30 HCEDLO CC(=NNc1ncnc2[nH]cnc21)c1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000917556213 1078307188 /nfs/dbraw/zinc/30/71/88/1078307188.db2.gz WSRREDKYIJPGDR-UHFFFAOYSA-N 1 2 400.468 0.783 20 30 HCEDLO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cc[nH+]c2)c1 ZINC000918245828 1078375753 /nfs/dbraw/zinc/37/57/53/1078375753.db2.gz 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ZINC000918291607 1078382581 /nfs/dbraw/zinc/38/25/81/1078382581.db2.gz ZMRMAWZUBXJEHP-HEHNFIMWSA-N 1 2 421.523 0.602 20 30 HCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C(=O)Nc2cccc(OCC#N)c2)CC1 ZINC000918404339 1078408161 /nfs/dbraw/zinc/40/81/61/1078408161.db2.gz YKHDZHGIBAYTGN-UHFFFAOYSA-N 1 2 420.433 0.553 20 30 HCEDLO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)C(=O)Nc2cccc(OCC#N)c2)CC1 ZINC000918412733 1078412336 /nfs/dbraw/zinc/41/23/36/1078412336.db2.gz HCGLDFOMNUMSDW-UHFFFAOYSA-N 1 2 415.494 0.930 20 30 HCEDLO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)C(=O)Nc2cccc(OCC#N)c2)CC1 ZINC000918412733 1078412334 /nfs/dbraw/zinc/41/23/34/1078412334.db2.gz HCGLDFOMNUMSDW-UHFFFAOYSA-N 1 2 415.494 0.930 20 30 HCEDLO N#CCOc1cccc(NC(=O)C(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)c1 ZINC000918412823 1078412376 /nfs/dbraw/zinc/41/23/76/1078412376.db2.gz HVFBCBOMFRQQQD-UHFFFAOYSA-N 1 2 413.478 0.684 20 30 HCEDLO N#CCOc1cccc(NC(=O)C(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)c1 ZINC000918412823 1078412375 /nfs/dbraw/zinc/41/23/75/1078412375.db2.gz HVFBCBOMFRQQQD-UHFFFAOYSA-N 1 2 413.478 0.684 20 30 HCEDLO CCOC(=O)N1CCN(C(=O)[C@H](C)[NH+]2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000918738633 1078561305 /nfs/dbraw/zinc/56/13/05/1078561305.db2.gz GCXMCDFVSWSHJP-INIZCTEOSA-N 1 2 400.483 0.764 20 30 HCEDLO CCOC(=O)N1CCN(C(=O)[C@@H](C)[NH+]2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000918738634 1078561250 /nfs/dbraw/zinc/56/12/50/1078561250.db2.gz GCXMCDFVSWSHJP-MRXNPFEDSA-N 1 2 400.483 0.764 20 30 HCEDLO CN1CC[NH+](Cc2cccc(NC(=O)C(=O)NCCNc3ncccc3C#N)c2)CC1 ZINC000920187555 1079128972 /nfs/dbraw/zinc/12/89/72/1079128972.db2.gz JMZRDMLTVRWWEL-UHFFFAOYSA-N 1 2 421.505 0.867 20 30 HCEDLO CN1CC[NH+](Cc2cccc(NC(=O)C(=O)NCCNc3ccc(C#N)cn3)c2)CC1 ZINC000920187645 1079128990 /nfs/dbraw/zinc/12/89/90/1079128990.db2.gz HPANHIAUIALBNO-UHFFFAOYSA-N 1 2 421.505 0.867 20 30 HCEDLO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000920465453 1079165281 /nfs/dbraw/zinc/16/52/81/1079165281.db2.gz TUMYRYMDXRLANE-RDJZCZTQSA-N 1 2 422.551 0.977 20 30 HCEDLO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000920465456 1079165058 /nfs/dbraw/zinc/16/50/58/1079165058.db2.gz TUMYRYMDXRLANE-WBVHZDCISA-N 1 2 422.551 0.977 20 30 HCEDLO C=CCCO[C@@H](C)C(=O)OCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000921219243 1079236248 /nfs/dbraw/zinc/23/62/48/1079236248.db2.gz RBNOSMOPCYSUFU-AWEZNQCLSA-N 1 2 402.455 0.536 20 30 HCEDLO C=CCCO[C@H](C)C(=O)OCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000921219261 1079236153 /nfs/dbraw/zinc/23/61/53/1079236153.db2.gz RBNOSMOPCYSUFU-CQSZACIVSA-N 1 2 402.455 0.536 20 30 HCEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@H]1NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC000993600012 1078042120 /nfs/dbraw/zinc/04/21/20/1078042120.db2.gz FTYBNRFHQKZVOA-WWQSBEOESA-N 1 2 420.473 0.768 20 30 HCEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)c2c[nH]c(C#N)c2)C[C@H]1NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC000993602824 1078042509 /nfs/dbraw/zinc/04/25/09/1078042509.db2.gz SEYJKMOOTSGGNT-PZEIRFODSA-N 1 2 420.473 0.768 20 30 HCEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H]1NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC000993606188 1078042847 /nfs/dbraw/zinc/04/28/47/1078042847.db2.gz QDOXACWRZJSZJL-WWQSBEOESA-N 1 2 420.473 0.768 20 30 HCEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C[C@H]1NC(=O)c1c[nH]c(C#N)c1 ZINC000993619590 1078044010 /nfs/dbraw/zinc/04/40/10/1078044010.db2.gz MTSQHRJCZQDNKV-PZEIRFODSA-N 1 2 420.473 0.768 20 30 HCEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C[C@H]1NC(=O)c1cc(C#N)c[nH]1 ZINC000993619781 1078044138 /nfs/dbraw/zinc/04/41/38/1078044138.db2.gz OFPPESSBBZPRBK-WWQSBEOESA-N 1 2 420.473 0.768 20 30 HCEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C[C@H]1NC(=O)c1ccc(C#N)[nH]1 ZINC000993620817 1078044455 /nfs/dbraw/zinc/04/44/55/1078044455.db2.gz SPSXKCYRPVRRDI-WWQSBEOESA-N 1 2 420.473 0.768 20 30 HCEDLO O=C(C#CC1CC1)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1CC[C@H](C[NH+]3CCOCC3)O1)C2 ZINC000999237710 1080136189 /nfs/dbraw/zinc/13/61/89/1080136189.db2.gz QBJOZZYIZHFODF-SLHNCBLASA-N 1 2 401.507 0.528 20 30 HCEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(C#N)c(C#N)nc3Cl)CC2)C1=O ZINC001164639143 719274976 /nfs/dbraw/zinc/27/49/76/719274976.db2.gz IGJAWFOLTLAURU-UHFFFAOYSA-N 1 2 403.874 0.633 20 30 HCEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(C#N)c(C#N)nc3Cl)CC2)C1=O ZINC001164639143 719274974 /nfs/dbraw/zinc/27/49/74/719274974.db2.gz IGJAWFOLTLAURU-UHFFFAOYSA-N 1 2 403.874 0.633 20 30 HCEDLO C=CCNC(=O)c1cccnc1N1CCC2(CC1)C(=O)N(CCOC)CC[N@H+]2C ZINC001164644046 719280553 /nfs/dbraw/zinc/28/05/53/719280553.db2.gz AFZQXTWWDBMECK-UHFFFAOYSA-N 1 2 401.511 0.757 20 30 HCEDLO C=CCNC(=O)c1cccnc1N1CCC2(CC1)C(=O)N(CCOC)CC[N@@H+]2C ZINC001164644046 719280551 /nfs/dbraw/zinc/28/05/51/719280551.db2.gz AFZQXTWWDBMECK-UHFFFAOYSA-N 1 2 401.511 0.757 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncnc3[nH]cc(C#N)c31)CC2 ZINC001164702295 719929125 /nfs/dbraw/zinc/92/91/25/719929125.db2.gz DVWIHAOYCCBBGE-UHFFFAOYSA-N 1 2 405.466 0.513 20 30 HCEDLO COC(=O)c1cc(C#N)cnc1N1CC[C@@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164702375 719876151 /nfs/dbraw/zinc/87/61/51/719876151.db2.gz ITCGRNFGIAFPKZ-FOIQADDNSA-N 1 2 402.451 0.973 20 30 HCEDLO COC(=O)c1cc(C#N)cnc1N1CC[C@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164702376 719876045 /nfs/dbraw/zinc/87/60/45/719876045.db2.gz ITCGRNFGIAFPKZ-MGPUTAFESA-N 1 2 402.451 0.973 20 30 HCEDLO COC(=O)c1cc(C#N)cnc1N1CC[C@@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164702377 719876220 /nfs/dbraw/zinc/87/62/20/719876220.db2.gz ITCGRNFGIAFPKZ-QRWLVFNGSA-N 1 2 402.451 0.973 20 30 HCEDLO COC(=O)c1cc(C#N)cnc1N1CC[C@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164702378 719876134 /nfs/dbraw/zinc/87/61/34/719876134.db2.gz ITCGRNFGIAFPKZ-YWZLYKJASA-N 1 2 402.451 0.973 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nnc(Cl)cc1C#N)CC2 ZINC001164703209 720047779 /nfs/dbraw/zinc/04/77/79/720047779.db2.gz JBAZGAIFTPPQCL-UHFFFAOYSA-N 1 2 400.874 0.685 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncc(Cl)nc1C#N)CC2 ZINC001164704232 719939319 /nfs/dbraw/zinc/93/93/19/719939319.db2.gz QIOJHCSTIVCFHT-UHFFFAOYSA-N 1 2 400.874 0.685 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(Cl)cnc1C#N)CC2 ZINC001164704754 719939075 /nfs/dbraw/zinc/93/90/75/719939075.db2.gz RCOQTFQHAABYCD-UHFFFAOYSA-N 1 2 400.874 0.685 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(Cl)ncc1C#N)CC2 ZINC001164704816 719938991 /nfs/dbraw/zinc/93/89/91/719938991.db2.gz SNPIPDJLYZMTCL-UHFFFAOYSA-N 1 2 400.874 0.685 20 30 HCEDLO C=CCNC(=O)c1cccnc1N1CCc2c(C(=O)N3CC[NH+](C)CC3)nn(C)c2C1 ZINC001164708269 719923242 /nfs/dbraw/zinc/92/32/42/719923242.db2.gz GTYOUFDYYGIKPD-UHFFFAOYSA-N 1 2 423.521 0.681 20 30 HCEDLO CCc1nc(C#N)c(C#N)nc1N1CCc2c(C(=O)N3CC[NH+](C)CC3)nn(C)c2C1 ZINC001164708280 719934618 /nfs/dbraw/zinc/93/46/18/719934618.db2.gz HEHFWRSCZHPTMK-UHFFFAOYSA-N 1 2 419.493 0.466 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncc([N+](=O)[O-])cc1C#N)CC2 ZINC001164708376 719906090 /nfs/dbraw/zinc/90/60/90/719906090.db2.gz BLSIXKJDTAWENB-UHFFFAOYSA-N 1 2 410.438 0.545 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncc3c(C#N)c[nH]c3n1)CC2 ZINC001164708585 719917035 /nfs/dbraw/zinc/91/70/35/719917035.db2.gz LXDACECUVVDLOS-UHFFFAOYSA-N 1 2 405.466 0.513 20 30 HCEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc3c(cc1C#N)COCC3)CC2 ZINC001164708624 719930869 /nfs/dbraw/zinc/93/08/69/719930869.db2.gz NKTSNCPRMTXPCZ-UHFFFAOYSA-N 1 2 421.505 0.710 20 30 HCEDLO Cc1nc(Cl)nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c1C#N ZINC001164708722 719909907 /nfs/dbraw/zinc/90/99/07/719909907.db2.gz IVDKORFXBWOSEN-UHFFFAOYSA-N 1 2 414.901 0.994 20 30 HCEDLO COC(=O)c1cc(C#N)cnc1N1CCc2c(C(=O)N3CC[NH+](C)CC3)nn(C)c2C1 ZINC001164708799 719933898 /nfs/dbraw/zinc/93/38/98/719933898.db2.gz RFSXEQGPDYLAMF-UHFFFAOYSA-N 1 2 423.477 0.424 20 30 HCEDLO COc1nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c(F)cc1C#N ZINC001164708845 719922269 /nfs/dbraw/zinc/92/22/69/719922269.db2.gz UPPWDXWOUMYJJW-UHFFFAOYSA-N 1 2 413.457 0.785 20 30 HCEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(C#N)c(C#N)nc3Cl)C2)C1 ZINC001164717512 720250618 /nfs/dbraw/zinc/25/06/18/720250618.db2.gz ABSTUOLCANJBIK-GOSISDBHSA-N 1 2 403.874 0.538 20 30 HCEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(C#N)c(C#N)nc3Cl)C2)C1 ZINC001164717512 720250602 /nfs/dbraw/zinc/25/06/02/720250602.db2.gz ABSTUOLCANJBIK-GOSISDBHSA-N 1 2 403.874 0.538 20 30 HCEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(C#N)c(C#N)nc3Cl)C2)C1 ZINC001164717513 720251745 /nfs/dbraw/zinc/25/17/45/720251745.db2.gz ABSTUOLCANJBIK-SFHVURJKSA-N 1 2 403.874 0.538 20 30 HCEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(C#N)c(C#N)nc3Cl)C2)C1 ZINC001164717513 720251740 /nfs/dbraw/zinc/25/17/40/720251740.db2.gz ABSTUOLCANJBIK-SFHVURJKSA-N 1 2 403.874 0.538 20 30 HCEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ncc(C#N)cc3C(=O)OC)C2)C1 ZINC001164720846 720303627 /nfs/dbraw/zinc/30/36/27/720303627.db2.gz BDIBFPRGWVLWOM-FQEVSTJZSA-N 1 2 401.467 0.405 20 30 HCEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ncc(C#N)cc3C(=O)OC)C2)C1 ZINC001164720846 720303619 /nfs/dbraw/zinc/30/36/19/720303619.db2.gz BDIBFPRGWVLWOM-FQEVSTJZSA-N 1 2 401.467 0.405 20 30 HCEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ncc(C#N)cc3C(=O)OC)C2)C1 ZINC001164720847 720302794 /nfs/dbraw/zinc/30/27/94/720302794.db2.gz BDIBFPRGWVLWOM-HXUWFJFHSA-N 1 2 401.467 0.405 20 30 HCEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ncc(C#N)cc3C(=O)OC)C2)C1 ZINC001164720847 720302789 /nfs/dbraw/zinc/30/27/89/720302789.db2.gz BDIBFPRGWVLWOM-HXUWFJFHSA-N 1 2 401.467 0.405 20 30 HCEDLO COc1nc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)ncc1C#N ZINC001164826346 720439848 /nfs/dbraw/zinc/43/98/48/720439848.db2.gz VVPMMHRCZVSIJY-INIZCTEOSA-N 1 2 413.482 0.543 20 30 HCEDLO COc1nc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)ncc1C#N ZINC001164826351 720439657 /nfs/dbraw/zinc/43/96/57/720439657.db2.gz VVPMMHRCZVSIJY-MRXNPFEDSA-N 1 2 413.482 0.543 20 30 HCEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1cnc(C#N)c(C#N)n1)C2 ZINC001164829185 720473231 /nfs/dbraw/zinc/47/32/31/720473231.db2.gz DIPIIXCWXJJPCA-HNNXBMFYSA-N 1 2 408.466 0.406 20 30 HCEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1cnc(C#N)c(C#N)n1)C2 ZINC001164829189 720473732 /nfs/dbraw/zinc/47/37/32/720473732.db2.gz DIPIIXCWXJJPCA-OAHLLOKOSA-N 1 2 408.466 0.406 20 30 HCEDLO CN1CC[C@H]([NH+]2CCC(NS(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)CC2)C1=O ZINC001212308886 1078817990 /nfs/dbraw/zinc/81/79/90/1078817990.db2.gz IBJSJNBOLDZCNN-HNNXBMFYSA-N 1 2 407.452 0.440 20 30 HCEDLO CN1CC[C@@H]([NH+]2CCC(NS(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)CC2)C1=O ZINC001212308890 1078817950 /nfs/dbraw/zinc/81/79/50/1078817950.db2.gz IBJSJNBOLDZCNN-OAHLLOKOSA-N 1 2 407.452 0.440 20 30 HCEDLO