smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(C(=O)c1[nH]cnc1C)C1CCN(c2ccnc(-c3nn[nH]n3)n2)CC1 ZINC001573282802 946697151 /nfs/dbraw/zinc/69/71/51/946697151.db2.gz MGFMBVMHEXVMNP-UHFFFAOYSA-N 0 1 392.427 0.433 20 30 GCEDMN CC(=O)Nc1c[nH]nc1[C@@H]1CCCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)C1 ZINC001573543350 946806029 /nfs/dbraw/zinc/80/60/29/946806029.db2.gz XPOPRSUIGGRKAJ-SNVBAGLBSA-N 0 1 379.388 0.594 20 30 GCEDMN C#Cc1ccc(C(=O)N[C@H]2CC[C@@H](CNc3ccnc(-c4nn[nH]n4)n3)C2)cn1 ZINC001573287872 946849895 /nfs/dbraw/zinc/84/98/95/946849895.db2.gz LTLRWJSMXBDKMP-DOMZBBRYSA-N 0 1 389.423 0.466 20 30 GCEDMN C#Cc1ccc(C(=O)N2CCCN(c3ccnc(-c4nn[nH]n4)n3)CC2)nc1 ZINC001573288083 946856359 /nfs/dbraw/zinc/85/63/59/946856359.db2.gz MXFWUHGKFLONMS-UHFFFAOYSA-N 0 1 375.396 0.386 20 30 GCEDMN C#Cc1ccc(C(=O)NC2(C)CCN(c3ccnc(-c4nn[nH]n4)n3)CC2)nc1 ZINC001573288439 946866419 /nfs/dbraw/zinc/86/64/19/946866419.db2.gz QLYKPTSIDUHYNJ-UHFFFAOYSA-N 0 1 389.423 0.822 20 30 GCEDMN C#Cc1cncc(C(=O)N2C[C@@H](CNc3ccncc3-c3nn[nH]n3)[C@H](C)C2)c1 ZINC001573290146 946897716 /nfs/dbraw/zinc/89/77/16/946897716.db2.gz FUFRXQQCTAZURL-CZUORRHYSA-N 0 1 388.435 0.880 20 30 GCEDMN C#CCOc1ccc(C(=O)N[C@H](C)[C@@H](C)Nc2ccnc(-c3nn[nH]n3)n2)cc1 ZINC001573290276 946900686 /nfs/dbraw/zinc/90/06/86/946900686.db2.gz VBOSOXYMFGDQLP-CHWSQXEVSA-N 0 1 392.423 0.710 20 30 GCEDMN C#Cc1cncc(C(=O)N2CCCC[C@H]2CNc2ccnc(-c3nn[nH]n3)n2)c1 ZINC001573291843 946923769 /nfs/dbraw/zinc/92/37/69/946923769.db2.gz KMMJUQIDSKRMBJ-HNNXBMFYSA-N 0 1 389.423 0.562 20 30 GCEDMN C#Cc1cncc(C(=O)N2CC[C@@H](Nc3ccnc(-c4nn[nH]n4)n3)[C@H]2C)c1 ZINC001573292325 946933391 /nfs/dbraw/zinc/93/33/91/946933391.db2.gz TZHJPHDYECGEET-BXUZGUMPSA-N 0 1 375.396 0.170 20 30 GCEDMN C#CC[N@@H+](CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)[O-] ZINC001602701093 971326639 /nfs/dbraw/zinc/32/66/39/971326639.db2.gz VTUWJRQEUIFMKT-UHFFFAOYSA-N 0 1 393.465 0.820 20 30 GCEDMN C#CC[N@H+](CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)[O-] ZINC001602701093 971326643 /nfs/dbraw/zinc/32/66/43/971326643.db2.gz VTUWJRQEUIFMKT-UHFFFAOYSA-N 0 1 393.465 0.820 20 30 GCEDMN C=C[C@](C)(O)CC(=O)N[C@H]1CCN(c2nc(-c3nn[nH]n3)c(Cl)s2)C1 ZINC001573309128 947190809 /nfs/dbraw/zinc/19/08/09/947190809.db2.gz CUGRQTPTWDVTNW-RTHLEPHNSA-N 0 1 383.865 0.999 20 30 GCEDMN C[C@@H](C#N)C(=O)NC[C@H]1CN(c2ccnc(-c3nn[nH]n3)n2)CCC1(F)F ZINC001573584286 947217135 /nfs/dbraw/zinc/21/71/35/947217135.db2.gz SQMFRRTZBNRUFV-UWVGGRQHSA-N 0 1 377.359 0.394 20 30 GCEDMN C=C[C@@](C)(O)CC(=O)N[C@@H]1CC12CCN(c1ccnc(-c3nn[nH]n3)n1)CC2 ZINC001573310357 947221175 /nfs/dbraw/zinc/22/11/75/947221175.db2.gz WXHMVMZCUKYMLF-SJKOYZFVSA-N 0 1 384.444 0.459 20 30 GCEDMN C[C@H](C#N)C(=O)NC[C@@H]1CN(Cc2cc(F)ccc2-c2nn[nH]n2)CCCO1 ZINC001573584470 947223458 /nfs/dbraw/zinc/22/34/58/947223458.db2.gz WMNDBMOXYLQNNH-IUODEOHRSA-N 0 1 387.419 0.873 20 30 GCEDMN C=CCCC(=O)N[C@H]1CCN(c2nc(-c3nn[nH]n3)c(Cl)s2)C[C@@H]1O ZINC001573328001 947402848 /nfs/dbraw/zinc/40/28/48/947402848.db2.gz PMBWMTMKPJKHQV-IUCAKERBSA-N 0 1 383.865 0.999 20 30 GCEDMN C=CCCn1cc(CNS(=O)(=O)c2c(F)cc(-c3nn[nH]n3)cc2F)nn1 ZINC001573341544 947534478 /nfs/dbraw/zinc/53/44/78/947534478.db2.gz NSKXVGJJBFAOAV-UHFFFAOYSA-N 0 1 396.383 0.791 20 30 GCEDMN C=C[C@@H]1OCC[C@H]1C(=O)N(CC)[C@H]1CCN(c2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573350948 947606812 /nfs/dbraw/zinc/60/68/12/947606812.db2.gz LUZCOVOGQHDNOH-MJBXVCDLSA-N 0 1 384.444 0.675 20 30 GCEDMN C[C@H](C(=O)N1CC[C@H](N(C)c2cccc(C#N)c2)C1)n1cnc(-c2nn[nH]n2)n1 ZINC001573616566 947625225 /nfs/dbraw/zinc/62/52/25/947625225.db2.gz JIYREXFNJFMLEH-DOMZBBRYSA-N 0 1 392.427 0.628 20 30 GCEDMN CC#CCCCC(=O)NC[C@]1(C)CN(c2ccnc(-c3nn[nH]n3)n2)CCO1 ZINC001573357928 947654750 /nfs/dbraw/zinc/65/47/50/947654750.db2.gz COLDFNUXZJAYNC-GOSISDBHSA-N 0 1 384.444 0.562 20 30 GCEDMN CC#CCCCC(=O)N1CCC[C@@](CO)(Nc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573358624 947666649 /nfs/dbraw/zinc/66/66/49/947666649.db2.gz GFRPWHDJTZNDRR-GOSISDBHSA-N 0 1 384.444 0.038 20 30 GCEDMN Cc1cccc(N2CCN(C(=O)Cn3cnc(-c4nn[nH]n4)c3C#N)CC2)c1 ZINC000826299013 947864439 /nfs/dbraw/zinc/86/44/39/947864439.db2.gz NZNZFVPYRHJPJH-UHFFFAOYSA-N 0 1 377.412 0.592 20 30 GCEDMN C[C@@H]1[C@@H](NC(=O)c2c[nH]c(C#N)c2)CCCN1c1ccnc(-c2nn[nH]n2)n1 ZINC001575889883 949937150 /nfs/dbraw/zinc/93/71/50/949937150.db2.gz UPDLCNAIDALYIQ-MFKMUULPSA-N 0 1 378.400 0.644 20 30 GCEDMN C[C@H]1[C@H](NC(=O)c2c[nH]c(C#N)c2)CCCN1c1ccnc(-c2nn[nH]n2)n1 ZINC001575889882 949937216 /nfs/dbraw/zinc/93/72/16/949937216.db2.gz UPDLCNAIDALYIQ-GXFFZTMASA-N 0 1 378.400 0.644 20 30 GCEDMN CC(C)(C)OC(=O)N1CC[C@H](Nc2cnc(C#N)c(-c3nn[nH]n3)n2)[C@H](O)C1 ZINC001573854011 950336158 /nfs/dbraw/zinc/33/61/58/950336158.db2.gz WQFDJWLOMADNMM-GXSJLCMTSA-N 0 1 387.404 0.311 20 30 GCEDMN N#Cc1c[nH]c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5nn[nH]n5)n4)C[C@H]32)c1 ZINC001571120998 952513106 /nfs/dbraw/zinc/51/31/06/952513106.db2.gz UHRIQUSLGSJBMS-WCQYABFASA-N 0 1 376.384 0.207 20 30 GCEDMN C[C@@H]1C[C@H](NC(=O)c2c[nH]c(C#N)c2)CCN1c1ccnc(-c2nn[nH]n2)n1 ZINC001571135801 952608957 /nfs/dbraw/zinc/60/89/57/952608957.db2.gz DXWIOAUZUVUICO-ZYHUDNBSSA-N 0 1 378.400 0.644 20 30 GCEDMN CC(C)(Cc1ccc(C#N)cc1)NC(=O)NCCn1cnc(-c2nn[nH]n2)n1 ZINC001571161937 952736374 /nfs/dbraw/zinc/73/63/74/952736374.db2.gz FRRQDECPXPBFTA-UHFFFAOYSA-N 0 1 380.416 0.650 20 30 GCEDMN CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(-c3nn[nH]n3)c(C#N)c2)cn1 ZINC001571235462 953213135 /nfs/dbraw/zinc/21/31/35/953213135.db2.gz FVVZBXDVLOFNEW-UHFFFAOYSA-N 0 1 384.381 0.757 20 30 GCEDMN CN(CCC#N)C(=O)CC[N@@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001593729499 954309328 /nfs/dbraw/zinc/30/93/28/954309328.db2.gz XOLRMYWDNAEQOT-CMPLNLGQSA-N 0 1 378.351 0.345 20 30 GCEDMN CN(CCC#N)C(=O)CC[N@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001593729499 954309337 /nfs/dbraw/zinc/30/93/37/954309337.db2.gz XOLRMYWDNAEQOT-CMPLNLGQSA-N 0 1 378.351 0.345 20 30 GCEDMN N#C[C@@H](c1cccs1)N1CCN(C(=O)C[NH2+][C@@]2(C(=O)[O-])CCOC2)CC1 ZINC001594602543 956148636 /nfs/dbraw/zinc/14/86/36/956148636.db2.gz XOXNLUCUPHYRTA-GUYCJALGSA-N 0 1 378.454 0.290 20 30 GCEDMN Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](CC(=O)[O-])CC(C)(C)C)CC2)o1 ZINC001594445395 959326565 /nfs/dbraw/zinc/32/65/65/959326565.db2.gz YJKGMIBFEIZHED-UHFFFAOYSA-N 0 1 377.445 0.936 20 30 GCEDMN Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](CC(=O)[O-])CC(C)(C)C)CC2)o1 ZINC001594445395 959326580 /nfs/dbraw/zinc/32/65/80/959326580.db2.gz YJKGMIBFEIZHED-UHFFFAOYSA-N 0 1 377.445 0.936 20 30 GCEDMN C=CCOC[C@H](NC(=O)CC[NH+]1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC001573368432 963079925 /nfs/dbraw/zinc/07/99/25/963079925.db2.gz DZVKLPPHHOWLLO-AWEZNQCLSA-N 0 1 385.461 0.701 20 30 GCEDMN C#CC[NH+]1CCC(NS(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2OC)CC1 ZINC001588475636 983508957 /nfs/dbraw/zinc/50/89/57/983508957.db2.gz FIMNFCACCCXWKD-UHFFFAOYSA-N 0 1 382.438 0.778 20 30 GCEDMN C[C@@H]1C[N@H+](CCC(=O)[O-])CCN1C(=O)C(=O)NCc1ccc(C#N)c(F)c1 ZINC001594514088 985820977 /nfs/dbraw/zinc/82/09/77/985820977.db2.gz UHUIARSKVZGPOB-GFCCVEGCSA-N 0 1 376.388 0.321 20 30 GCEDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)C(=O)NCc1ccc(C#N)c(F)c1 ZINC001594514088 985820992 /nfs/dbraw/zinc/82/09/92/985820992.db2.gz UHUIARSKVZGPOB-GFCCVEGCSA-N 0 1 376.388 0.321 20 30 GCEDMN C[N@H+]1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C[C@@H](C(=O)[O-])C1 ZINC001598607327 993689974 /nfs/dbraw/zinc/68/99/74/993689974.db2.gz PBZXXMJCWGBRST-MELADBBJSA-N 0 1 395.460 0.403 20 30 GCEDMN COC(=O)[C@@H]1C[C@H](OC)CCN1CC#CC[N@@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] ZINC001598767807 995852391 /nfs/dbraw/zinc/85/23/91/995852391.db2.gz YRFWJIIQOYVAKT-YVSFHVDLSA-N 0 1 382.457 0.206 20 30 GCEDMN COC(=O)[C@@H]1C[C@H](OC)CCN1CC#CC[N@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] ZINC001598767807 995852400 /nfs/dbraw/zinc/85/24/00/995852400.db2.gz YRFWJIIQOYVAKT-YVSFHVDLSA-N 0 1 382.457 0.206 20 30 GCEDMN COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC001598774208 995913202 /nfs/dbraw/zinc/91/32/02/995913202.db2.gz YLGBIBCUTHQLQQ-VYDXJSESSA-N 0 1 376.409 0.831 20 30 GCEDMN COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC001598774208 995913208 /nfs/dbraw/zinc/91/32/08/995913208.db2.gz YLGBIBCUTHQLQQ-VYDXJSESSA-N 0 1 376.409 0.831 20 30 GCEDMN COC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@H+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC001598778907 995961157 /nfs/dbraw/zinc/96/11/57/995961157.db2.gz QEXIHFZOQWBJBR-ZFWWWQNUSA-N 0 1 380.422 0.670 20 30 GCEDMN COC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@@H+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC001598778907 995961159 /nfs/dbraw/zinc/96/11/59/995961159.db2.gz QEXIHFZOQWBJBR-ZFWWWQNUSA-N 0 1 380.422 0.670 20 30 GCEDMN Cc1nc(S(=O)(=O)NCCn2cnc(C#N)n2)sc1Br ZINC000285725268 530124308 /nfs/dbraw/zinc/12/43/08/530124308.db2.gz UWBWAJWRZRSVRE-UHFFFAOYSA-N 0 1 377.249 0.656 20 30 GCEDMN CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(S(=O)(=O)NCC#N)cc1 ZINC000569355762 530228552 /nfs/dbraw/zinc/22/85/52/530228552.db2.gz YESPRZKZNNQBDY-CYBMUJFWSA-N 0 1 386.499 0.251 20 30 GCEDMN Cc1cc(NS(=O)(=O)CCCS(=O)(=O)N(C)[C@@H](C)CC#N)c(C)cn1 ZINC000574927646 530328492 /nfs/dbraw/zinc/32/84/92/530328492.db2.gz QYHBSXHXFSLJCB-AWEZNQCLSA-N 0 1 388.515 0.816 20 30 GCEDMN CCOC(=O)CON=C(C(=O)NCc1nnc(SC)s1)c1ccn[nH]1 ZINC000278395151 530340913 /nfs/dbraw/zinc/34/09/13/530340913.db2.gz VVRBNTCYDNXSBA-YBFXNURJSA-N 0 1 384.443 0.583 20 30 GCEDMN CC(C)CN1CCO[C@H](CNC(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)C1 ZINC000328681875 530517461 /nfs/dbraw/zinc/51/74/61/530517461.db2.gz OKQUUOWJSNMWQC-HUUCEWRRSA-N 0 1 376.523 0.271 20 30 GCEDMN C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)NCC(=O)N1CCNCC1 ZINC000563799903 530561200 /nfs/dbraw/zinc/56/12/00/530561200.db2.gz OKDIXUBJVUNZIH-UHFFFAOYSA-N 0 1 384.889 0.464 20 30 GCEDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1ccc(CC#N)cc1Cl ZINC000451228753 530575956 /nfs/dbraw/zinc/57/59/56/530575956.db2.gz NZOGULDUMUQOFG-UHFFFAOYSA-N 0 1 389.905 0.967 20 30 GCEDMN C=CCn1c(SCC(=O)NCc2ccc(S(C)(=O)=O)cc2)n[nH]c1=O 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0.287 20 30 GCEDMN Cc1cc(NS(=O)(=O)CCCS(=O)(=O)N(C)C[C@H](C)C#N)c(C)cn1 ZINC000582072953 530376136 /nfs/dbraw/zinc/37/61/36/530376136.db2.gz NYYPPQYWOGQIOQ-GFCCVEGCSA-N 0 1 388.515 0.673 20 30 GCEDMN COc1cccnc1NS(=O)(=O)CCCS(=O)(=O)N1CC(C)(C#N)C1 ZINC000594637385 530437583 /nfs/dbraw/zinc/43/75/83/530437583.db2.gz OPARIMNDXYQRLV-UHFFFAOYSA-N 0 1 388.471 0.397 20 30 GCEDMN N#Cc1ccc(S(=O)(=O)[N-]C[C@H](N2CC[NH2+]CC2)C(F)(F)F)c(F)c1 ZINC000571762250 530508154 /nfs/dbraw/zinc/50/81/54/530508154.db2.gz DXIIWWBSZKBDOO-ZDUSSCGKSA-N 0 1 380.367 0.812 20 30 GCEDMN CC[C@@H](C#N)S(=O)(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000416935585 530515501 /nfs/dbraw/zinc/51/55/01/530515501.db2.gz AXCNIKNRGWMUCC-LBPRGKRZSA-N 0 1 391.446 0.890 20 30 GCEDMN CCOc1cc(C#N)cc(Br)c1OCC(=O)NCc1nn[nH]n1 ZINC000609532031 530518254 /nfs/dbraw/zinc/51/82/54/530518254.db2.gz DYGNNQDVEGIHHB-UHFFFAOYSA-N 0 1 381.190 0.928 20 30 GCEDMN C=CCn1c(=O)[nH]nc1S(=O)(=O)Cc1cc(=O)n2cc(Cl)ccc2n1 ZINC000566634989 530532822 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Cc1[nH]nc(NS(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)c1C ZINC000349475396 530646991 /nfs/dbraw/zinc/64/69/91/530646991.db2.gz MRRQVTLXHQDCLQ-UHFFFAOYSA-N 0 1 375.476 0.334 20 30 GCEDMN Cc1cc(NS(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C#N)ccn1 ZINC000349492460 530655221 /nfs/dbraw/zinc/65/52/21/530655221.db2.gz LEAMCVNGDLDRNM-UHFFFAOYSA-N 0 1 388.515 0.755 20 30 GCEDMN C=C[C@@H]1OCC[C@H]1NS(=O)(=O)CCCS(=O)(=O)Nc1ccnc(C)c1 ZINC000349532836 530676476 /nfs/dbraw/zinc/67/64/76/530676476.db2.gz CVQOCSLASJXMRY-CABCVRRESA-N 0 1 389.499 0.207 20 30 GCEDMN CS(=O)(=O)N[C@@H]1CCCC[C@H]1NCCS(=O)(=O)c1cccc(C#N)c1 ZINC000510754630 530819279 /nfs/dbraw/zinc/81/92/79/530819279.db2.gz VQXXFDGRSBTLPZ-HZPDHXFCSA-N 0 1 385.511 0.782 20 30 GCEDMN CN1CCN(CCNS(=O)(=O)c2cc(Br)ccc2C#N)CC1 ZINC000416471522 530846719 /nfs/dbraw/zinc/84/67/19/530846719.db2.gz KSEAGHQVLRGCAQ-UHFFFAOYSA-N 0 1 387.303 0.846 20 30 GCEDMN N#Cc1cnn(C2CCCC2)c1NS(=O)(=O)CCCCS(N)(=O)=O ZINC000349604827 530907721 /nfs/dbraw/zinc/90/77/21/530907721.db2.gz WJFJHJLCHJKOLI-UHFFFAOYSA-N 0 1 375.476 0.680 20 30 GCEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)NC1CCC1 ZINC000349608262 530910802 /nfs/dbraw/zinc/91/08/02/530910802.db2.gz XCFQCRUPGWYBIR-UHFFFAOYSA-N 0 1 375.476 0.378 20 30 GCEDMN C[C@@H](CN(C)C)NS(=O)(=O)c1ccc(S(=O)(=O)NC(C)(C)C#N)cc1 ZINC000564102973 530947844 /nfs/dbraw/zinc/94/78/44/530947844.db2.gz WRZIIAVZWIDZSS-LBPRGKRZSA-N 0 1 388.515 0.495 20 30 GCEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CCCn1c2cc([N+](=O)[O-])ccc2oc1=O ZINC000737705102 599221118 /nfs/dbraw/zinc/22/11/18/599221118.db2.gz KFYYRPVTNKMRDD-UHFFFAOYSA-N 0 1 396.327 0.423 20 30 GCEDMN N#CCCN(CCC#N)C(=O)Cn1cc(-c2nn[nH]n2)c(=O)c2ccccc21 ZINC000737686935 598503042 /nfs/dbraw/zinc/50/30/42/598503042.db2.gz NDKCOQUTBRASLB-UHFFFAOYSA-N 0 1 376.380 0.838 20 30 GCEDMN CC[NH+]1CCN(c2ccc(C(=O)Nc3nc(-c4nn[nH]n4)c(C#N)[n-]3)cc2)CC1 ZINC000821276395 599313994 /nfs/dbraw/zinc/31/39/94/599313994.db2.gz KUXWEAZCFAUMOW-UHFFFAOYSA-N 0 1 392.427 0.856 20 30 GCEDMN C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@H+](CCC(=O)[O-])C[C@H]2C)c1 ZINC000833375582 605104019 /nfs/dbraw/zinc/10/40/19/605104019.db2.gz GMZNXZVMUYMTAC-CQSZACIVSA-N 0 1 395.481 0.772 20 30 GCEDMN C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@H+](CCC(=O)[O-])C[C@@H]2C)c1 ZINC000833364209 605112892 /nfs/dbraw/zinc/11/28/92/605112892.db2.gz LMEXKJVTBFWZQA-AWEZNQCLSA-N 0 1 393.465 0.219 20 30 GCEDMN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CC1 ZINC000822800932 606655784 /nfs/dbraw/zinc/65/57/84/606655784.db2.gz AZYTUTFGTGXFIK-AWEZNQCLSA-N 0 1 396.390 0.006 20 30 GCEDMN N#Cc1ccc([C@@H](O)CN2CCN(c3ncccc3-c3nn[nH]n3)CC2)cc1 ZINC000822825433 606849478 /nfs/dbraw/zinc/84/94/78/606849478.db2.gz FQRONCOIUUUBIZ-KRWDZBQOSA-N 0 1 376.424 0.989 20 30 GCEDMN N#C[C@H](NC(=O)Cn1cnc(-c2nn[nH]n2)n1)c1ccccc1Br ZINC000822801159 607216946 /nfs/dbraw/zinc/21/69/46/607216946.db2.gz FLWFTIUYZBBAGJ-JTQLQIEISA-N 0 1 388.189 0.602 20 30 GCEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1Cc1csc(-c2ccc(C(N)=O)cc2)n1 ZINC000822815480 607236897 /nfs/dbraw/zinc/23/68/97/607236897.db2.gz RJUSQLKVFGUTGU-UHFFFAOYSA-N 0 1 392.408 0.788 20 30 GCEDMN C[NH2+]CCCc1[nH]nc(NC(=O)Cc2cccc(OCC#N)c2)c1-c1nnn[n-]1 ZINC000826077603 608022061 /nfs/dbraw/zinc/02/20/61/608022061.db2.gz OHAWMQQPZUQWCV-UHFFFAOYSA-N 0 1 395.427 0.825 20 30 GCEDMN C[NH2+]CCCc1[nH]nc(NC(=O)Cc2cccc(OCC#N)c2)c1-c1nn[n-]n1 ZINC000826077603 608022062 /nfs/dbraw/zinc/02/20/62/608022062.db2.gz OHAWMQQPZUQWCV-UHFFFAOYSA-N 0 1 395.427 0.825 20 30 GCEDMN Cc1ccsc1-c1nnc(NC(=O)Cn2c(N)nc(-c3nn[nH]n3)c2C#N)o1 ZINC000826315687 609174950 /nfs/dbraw/zinc/17/49/50/609174950.db2.gz PYMNEMZDEPYCJK-UHFFFAOYSA-N 0 1 397.384 0.576 20 30 GCEDMN Cc1c(C=NNC2=NC[C@H](C)N2)c(=O)n2c3ccccc3[nH]c2c1-c1nn[nH]n1 ZINC000826235220 609519516 /nfs/dbraw/zinc/51/95/16/609519516.db2.gz FPHRAEZPGNWTDI-VIFPVBQESA-N 0 1 390.411 0.541 20 30 GCEDMN CC(C)CN1CCO[C@H](CNC(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)C1 ZINC000328774996 638494162 /nfs/dbraw/zinc/49/41/62/638494162.db2.gz FBMYFIXEAZTRLT-LSDHHAIUSA-N 0 1 376.523 0.128 20 30 GCEDMN CNS(=O)(=O)c1c[nH]c(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c1 ZINC000915421766 639788574 /nfs/dbraw/zinc/78/85/74/639788574.db2.gz FHWINUMUVGJZHK-JTQLQIEISA-N 0 1 382.423 0.721 20 30 GCEDMN CNS(=O)(=O)c1c[nH]c(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)c1 ZINC000915421766 639788578 /nfs/dbraw/zinc/78/85/78/639788578.db2.gz FHWINUMUVGJZHK-JTQLQIEISA-N 0 1 382.423 0.721 20 30 GCEDMN COc1ncnc(N)c1C=[NH+][N-]c1ncnc2c1c(Br)nn2C ZINC000747630435 640313697 /nfs/dbraw/zinc/31/36/97/640313697.db2.gz OMSZSKWSWOGNLI-UHFFFAOYSA-N 0 1 378.194 0.953 20 30 GCEDMN CC(N=Nc1cnn(C)c1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000761868626 640596938 /nfs/dbraw/zinc/59/69/38/640596938.db2.gz IHMPPOFUXRWEJS-UHFFFAOYSA-N 0 1 385.471 0.982 20 30 GCEDMN CC(C)CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccs1 ZINC000771891339 640835510 /nfs/dbraw/zinc/83/55/10/640835510.db2.gz MNZIMAWJAVHZBB-UHFFFAOYSA-N 0 1 384.483 0.874 20 30 GCEDMN C=C(Br)CNC(=O)C(=O)NC[C@H](C(C)C)N1CCN(C)CC1 ZINC000786625901 641334755 /nfs/dbraw/zinc/33/47/55/641334755.db2.gz HMVMRSAOEGLCKN-CYBMUJFWSA-N 0 1 375.311 0.399 20 30 GCEDMN C=C(Br)CNC(=O)C(=O)NCc1ccnc(N2CCN(C)CC2)c1 ZINC000787201749 641346983 /nfs/dbraw/zinc/34/69/83/641346983.db2.gz ZULRADGGTUUQKL-UHFFFAOYSA-N 0 1 396.289 0.474 20 30 GCEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C1CCC(F)(F)CC1 ZINC000788719598 641376801 /nfs/dbraw/zinc/37/68/01/641376801.db2.gz AMBUWABTJNVHJZ-UHFFFAOYSA-N 0 1 378.401 0.564 20 30 GCEDMN C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@H]2CN(C)CCN2C)s1 ZINC000874458541 641525912 /nfs/dbraw/zinc/52/59/12/641525912.db2.gz VTEFBEZVJUFUCT-CYBMUJFWSA-N 0 1 386.543 0.117 20 30 GCEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1c(F)cccc1Cl ZINC000807978783 641677678 /nfs/dbraw/zinc/67/76/78/641677678.db2.gz CKJZRTPDAHFMCX-UHFFFAOYSA-N 0 1 388.808 0.579 20 30 GCEDMN N#Cc1ccc(S(=O)(=O)NN=c2ccc(S(=O)(=O)NC3CC3)c[nH]2)o1 ZINC000808075607 641679871 /nfs/dbraw/zinc/67/98/71/641679871.db2.gz UEPAJNQOFBUBDI-UHFFFAOYSA-N 0 1 383.411 0.292 20 30 GCEDMN Cn1cc(S(=O)(=O)NN=Cc2ncc(C(C)(C)C)s2)c(=O)n(C)c1=O ZINC000814883257 641814278 /nfs/dbraw/zinc/81/42/78/641814278.db2.gz GUWYJELFSHNRBO-UHFFFAOYSA-N 0 1 385.471 0.150 20 30 GCEDMN N#Cc1ccc(OCC(=O)N2CCO[C@H](c3nn[nH]n3)C2)cc1Br ZINC000825764703 642052471 /nfs/dbraw/zinc/05/24/71/642052471.db2.gz LWJYQKRUMHHLOQ-LBPRGKRZSA-N 0 1 393.201 0.813 20 30 GCEDMN N#Cc1ccc(OCC(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc1Br ZINC000825764702 642052654 /nfs/dbraw/zinc/05/26/54/642052654.db2.gz LWJYQKRUMHHLOQ-GFCCVEGCSA-N 0 1 393.201 0.813 20 30 GCEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1Cc1cn2cc(Br)ccc2n1 ZINC000826383101 642057449 /nfs/dbraw/zinc/05/74/49/642057449.db2.gz KEOBUDVRPQPOLT-UHFFFAOYSA-N 0 1 385.189 0.976 20 30 GCEDMN N#C[C@H]1CNC[C@H]1NC(=O)c1ccc2ncc(I)n2c1 ZINC000834480507 642212982 /nfs/dbraw/zinc/21/29/82/642212982.db2.gz RCIZLQGZJIDKRG-VHSXEESVSA-N 0 1 381.177 0.780 20 30 GCEDMN COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2CNC[C@H]2C#N)c1 ZINC000834500121 642213552 /nfs/dbraw/zinc/21/35/52/642213552.db2.gz QJJOSDGTFMLKEU-YGRLFVJLSA-N 0 1 386.861 0.106 20 30 GCEDMN C[C@H](C(=O)N[C@H]1CNC[C@@H]1C#N)N1C(=O)c2ccc(Br)cc2C1=O ZINC000834501086 642213849 /nfs/dbraw/zinc/21/38/49/642213849.db2.gz ZHIFUUCZJRSMQL-ZDMBXUJBSA-N 0 1 391.225 0.661 20 30 GCEDMN CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CNC[C@@H]1C#N ZINC000834504473 642213918 /nfs/dbraw/zinc/21/39/18/642213918.db2.gz BTLKIRSTAFCBBK-AEGPPILISA-N 0 1 382.511 0.314 20 30 GCEDMN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CNC[C@H]3C#N)C2)s1 ZINC000834516647 642214538 /nfs/dbraw/zinc/21/45/38/642214538.db2.gz KHSZWPZKFJAKKZ-MJBXVCDLSA-N 0 1 382.511 0.685 20 30 GCEDMN N#C[C@@H]1CNC[C@H]1NC(=O)CN1C(=O)COc2cc(Br)ccc21 ZINC000834521602 642214636 /nfs/dbraw/zinc/21/46/36/642214636.db2.gz OAAJNRORVGQTQP-MWLCHTKSSA-N 0 1 379.214 0.402 20 30 GCEDMN C#CCCN1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)NC)cc2)CC1 ZINC000840951907 642289188 /nfs/dbraw/zinc/28/91/88/642289188.db2.gz MRJYFCSCSZYUOY-UHFFFAOYSA-N 0 1 385.511 0.361 20 30 GCEDMN N#C[C@H]1CNC[C@H]1NC(=O)CNS(=O)(=O)c1ccccc1C(F)(F)F ZINC000843461128 642370132 /nfs/dbraw/zinc/37/01/32/642370132.db2.gz SFDHFGMGOHUZCC-GXSJLCMTSA-N 0 1 376.360 0.211 20 30 GCEDMN N#C[C@H]1CNC[C@@H]1NC(=O)CS(=O)(=O)Cc1ccc(Br)cc1 ZINC000843461853 642370806 /nfs/dbraw/zinc/37/08/06/642370806.db2.gz NSGDMXIDKVFMTA-AAEUAGOBSA-N 0 1 386.271 0.592 20 30 GCEDMN N#C[C@@H]1CNC[C@@H]1NC(=O)c1sccc1S(=O)(=O)N1CCSCC1 ZINC000843461749 642371093 /nfs/dbraw/zinc/37/10/93/642371093.db2.gz NBNWTCUYOLZCCP-MNOVXSKESA-N 0 1 386.524 0.327 20 30 GCEDMN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cnc(Cl)cn1 ZINC000848960788 642583011 /nfs/dbraw/zinc/58/30/11/642583011.db2.gz IVCXMYHCTRGOED-SNVBAGLBSA-N 0 1 380.879 0.545 20 30 GCEDMN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(C(C)C)[nH]n1 ZINC000848961291 642585027 /nfs/dbraw/zinc/58/50/27/642585027.db2.gz TUQSLHDDWSWYDG-GFCCVEGCSA-N 0 1 376.504 0.948 20 30 GCEDMN C#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc([C@@H]2CCCO2)[nH]n1 ZINC000848961637 642586541 /nfs/dbraw/zinc/58/65/41/642586541.db2.gz HOOOFQHTMUBGFA-ZDUSSCGKSA-N 0 1 390.487 0.288 20 30 GCEDMN C[C@H](C#N)CN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cnc(Cl)cn1 ZINC000848962689 642590502 /nfs/dbraw/zinc/59/05/02/642590502.db2.gz OTTQFTNINCYLQE-SNVBAGLBSA-N 0 1 395.894 0.683 20 30 GCEDMN C#C[C@H](C)NS(=O)(=O)CCCS(=O)(=O)Nc1ccc([N+](=O)[O-])c(C)n1 ZINC000848965112 642602097 /nfs/dbraw/zinc/60/20/97/642602097.db2.gz IKUYNZQETSWLMF-JTQLQIEISA-N 0 1 390.443 0.371 20 30 GCEDMN CCOC(=O)[C@H](NS(=O)(=O)N(C)CCC#N)[C@@H](O)c1ccc(Cl)cc1 ZINC000859242918 642989639 /nfs/dbraw/zinc/98/96/39/642989639.db2.gz PRJCWUPASISPRP-KGLIPLIRSA-N 0 1 389.861 0.985 20 30 GCEDMN C=C[C@H](CO)NCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000662166837 1192251323 /nfs/dbraw/zinc/25/13/23/1192251323.db2.gz JBSZBFMROQEJLS-CQSZACIVSA-N 0 1 387.440 0.069 20 30 GCEDMN N#CCN1CCC(NC(=O)C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)CC1 ZINC000585728715 1192397842 /nfs/dbraw/zinc/39/78/42/1192397842.db2.gz FMAFQIWJDBREKZ-LJQANCHMSA-N 0 1 383.496 0.871 20 30 GCEDMN CCOC(=O)CO/N=C(/C(=O)N1C[C@H](C)O[C@]2(CCO[C@H]2C)C1)c1cc[nH]n1 ZINC000279624155 1192565708 /nfs/dbraw/zinc/56/57/08/1192565708.db2.gz HZAZSTWYTXQUGJ-KPXFPHAQSA-N 0 1 394.428 0.488 20 30 GCEDMN CCOC(=O)CO/N=C(/C(=O)N1C[C@H](C)O[C@@]2(CCO[C@H]2C)C1)c1cc[nH]n1 ZINC000279624141 1192565763 /nfs/dbraw/zinc/56/57/63/1192565763.db2.gz HZAZSTWYTXQUGJ-GTSNQNOTSA-N 0 1 394.428 0.488 20 30 GCEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)C[C@H](C)N1 ZINC000418857632 1192670140 /nfs/dbraw/zinc/67/01/40/1192670140.db2.gz SMLULZAFIUXKQJ-IJEWVQPXSA-N 0 1 387.459 0.991 20 30 GCEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@@H](C)N1 ZINC000418908185 1192686555 /nfs/dbraw/zinc/68/65/55/1192686555.db2.gz MKLUTUGRSYFRKO-CKEIUWERSA-N 0 1 383.452 0.379 20 30 GCEDMN CCC[C@@H]1CNCCN1C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000418908830 1192686716 /nfs/dbraw/zinc/68/67/16/1192686716.db2.gz NKLCABJJSXINEQ-MSOLQXFVSA-N 0 1 397.479 0.770 20 30 GCEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)[C@@H](C)CN1 ZINC000418914647 1192687647 /nfs/dbraw/zinc/68/76/47/1192687647.db2.gz UDDQWYYISDPGPB-JKIFEVAISA-N 0 1 383.452 0.379 20 30 GCEDMN CC1(C)CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)CCN1 ZINC000418916582 1192688806 /nfs/dbraw/zinc/68/88/06/1192688806.db2.gz WYSMSHXVRSXLRI-INIZCTEOSA-N 0 1 383.452 0.380 20 30 GCEDMN CCOC(=O)CO/N=C(/C(=O)N1C[C@@H](C)O[C@]2(CCOC2)C1)c1cc[nH]n1 ZINC000279929329 1192838459 /nfs/dbraw/zinc/83/84/59/1192838459.db2.gz BZMAVSUBQYRDEP-INEFXRIRSA-N 0 1 380.401 0.100 20 30 GCEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)C[C@H](C)c1nn[nH]n1 ZINC000274777311 1184297953 /nfs/dbraw/zinc/29/79/53/1184297953.db2.gz NAYBTNASQOGULY-WDEREUQCSA-N 0 1 377.430 0.000 20 30 GCEDMN C#Cc1ccccc1CC(=O)N[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnc[nH]2)C[C@@H]1O ZINC000969412289 1184299078 /nfs/dbraw/zinc/29/90/78/1184299078.db2.gz ARXUGVVKWMQYJS-RWQQGDIJSA-N 0 1 378.432 0.425 20 30 GCEDMN C=CCNS(=O)(=O)c1cc(C(=O)N(C)C[C@H](C)c2nn[nH]n2)ccc1F ZINC000274802368 1184333417 /nfs/dbraw/zinc/33/34/17/1184333417.db2.gz SRWRLVUNKUYGNX-JTQLQIEISA-N 0 1 382.421 0.679 20 30 GCEDMN C=CCCN1C[C@H]2OCCN(C(=O)[C@@H]3CC[C@H](C(=O)N4CCCC4)O3)[C@H]2C1 ZINC001083191317 1184361464 /nfs/dbraw/zinc/36/14/64/1184361464.db2.gz TYSQYSLBFLKBRO-XWTMOSNGSA-N 0 1 377.485 0.644 20 30 GCEDMN CN1CCN(C)CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000888997350 1184484067 /nfs/dbraw/zinc/48/40/67/1184484067.db2.gz AKNHILXHDQQNBP-UHFFFAOYSA-N 0 1 393.513 0.198 20 30 GCEDMN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCC[C@H](CN2CCOCC2)C1 ZINC000430371970 1184622278 /nfs/dbraw/zinc/62/22/78/1184622278.db2.gz RAOAQNJZKCORCT-KURKYZTESA-N 0 1 379.501 0.655 20 30 GCEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(C)(C)O)C[C@@H]2C)cc1 ZINC000275395041 1184650675 /nfs/dbraw/zinc/65/06/75/1184650675.db2.gz DDXHIIUWBFORMG-HNNXBMFYSA-N 0 1 393.509 0.515 20 30 GCEDMN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC(N2CCO[C@H](C)C2)CC1 ZINC000430398989 1184657385 /nfs/dbraw/zinc/65/73/85/1184657385.db2.gz DZAPKMYEKGZWEI-RYRKJORJSA-N 0 1 379.501 0.796 20 30 GCEDMN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(C2CCOCC2)C[C@@H]1C ZINC000430402617 1184661094 /nfs/dbraw/zinc/66/10/94/1184661094.db2.gz MTQNWXABTGVCFM-JZXOWHBKSA-N 0 1 379.501 0.796 20 30 GCEDMN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(C2CCOCC2)C[C@H]1C ZINC000430409216 1184680991 /nfs/dbraw/zinc/68/09/91/1184680991.db2.gz MTQNWXABTGVCFM-RYRKJORJSA-N 0 1 379.501 0.796 20 30 GCEDMN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[C@H](N2CCN(CC)CC2)C1 ZINC000430411424 1184684499 /nfs/dbraw/zinc/68/44/99/1184684499.db2.gz FKYRUVZDLKWCAL-BZSNNMDCSA-N 0 1 378.517 0.322 20 30 GCEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3C[C@H]3CC(C)C)[C@@H](O)C2)CC1 ZINC000970702250 1184974207 /nfs/dbraw/zinc/97/42/07/1184974207.db2.gz NVUXPWRKZYHLFA-MKXGPGLRSA-N 0 1 375.513 0.702 20 30 GCEDMN C=CCn1cc(C(=O)N2CC[C@H]3CN(C(=O)[C@@H]4C[C@H]4c4cnc[nH]4)C[C@H]32)nn1 ZINC001021690519 1185297053 /nfs/dbraw/zinc/29/70/53/1185297053.db2.gz CNZAKPNCJOMVDL-ZOMKSWQUSA-N 0 1 381.440 0.664 20 30 GCEDMN CC(C)c1nc(CNS(=O)(=O)c2ccc(S(=O)(=O)NCC#N)cc2)n[nH]1 ZINC000580784888 1185359540 /nfs/dbraw/zinc/35/95/40/1185359540.db2.gz GEVNERWIVXUCEQ-UHFFFAOYSA-N 0 1 398.470 0.208 20 30 GCEDMN N#Cc1ncn(CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)n1 ZINC000580851002 1185395719 /nfs/dbraw/zinc/39/57/19/1185395719.db2.gz ZQQSJNVHOJKHCO-HNNXBMFYSA-N 0 1 384.444 0.297 20 30 GCEDMN C#CCCN1CCN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)CC1 ZINC000276194538 1185672951 /nfs/dbraw/zinc/67/29/51/1185672951.db2.gz HWWHSIJKUXYBNS-UHFFFAOYSA-N 0 1 376.482 0.098 20 30 GCEDMN C#CCN1CCC(C(=O)N2C[C@@H]3CCN(C(=O)[C@H]4OCCO[C@H]4C)[C@@H]3C2)CC1 ZINC001022006625 1185746292 /nfs/dbraw/zinc/74/62/92/1185746292.db2.gz RDKUAYQILDYXRF-KANFNMMFSA-N 0 1 389.496 0.195 20 30 GCEDMN C[C@]1(c2ccc(CNCc3cnc4c(C#N)cnn4c3)cc2)NC(=O)NC1=O ZINC000581655112 1185815846 /nfs/dbraw/zinc/81/58/46/1185815846.db2.gz SRJGCSVAACBXTQ-LJQANCHMSA-N 0 1 375.392 0.945 20 30 GCEDMN CCOC(=O)CON=C(C(=O)NC[C@](C)(O)c1cc(C)oc1C)c1ccn[nH]1 ZINC000276518868 1185858251 /nfs/dbraw/zinc/85/82/51/1185858251.db2.gz CFTBVJVNVVNPRX-RMDTYCCRSA-N 0 1 392.412 0.927 20 30 GCEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@H]1[C@@H](O)C(F)(F)F)c1cc[nH]n1 ZINC000276544459 1185882397 /nfs/dbraw/zinc/88/23/97/1185882397.db2.gz GRYMIEJJDLVOIT-INFNMSJLSA-N 0 1 392.334 0.608 20 30 GCEDMN CCOC(=O)CON=C(C(=O)NC[C@H](O)c1ccc(OC)cc1)c1ccn[nH]1 ZINC000276551635 1185891513 /nfs/dbraw/zinc/89/15/13/1185891513.db2.gz HVPJHAPCBIMVQL-GBPUDXIESA-N 0 1 390.396 0.552 20 30 GCEDMN CCOC(=O)CON=C(C(=O)NCCCN(C)CC(F)(F)F)c1ccn[nH]1 ZINC000276559680 1185899707 /nfs/dbraw/zinc/89/97/07/1185899707.db2.gz IWVXMJFPXPMFGD-LPYMAVHISA-N 0 1 393.366 0.694 20 30 GCEDMN CN1CCN(C[C@@H](NC(=O)NCCn2cnc(C#N)n2)c2ccccc2)CC1 ZINC000561577733 1185913205 /nfs/dbraw/zinc/91/32/05/1185913205.db2.gz OSFPXFQFLURIEN-QGZVFWFLSA-N 0 1 382.472 0.438 20 30 GCEDMN CCOC(=O)CON=C(C(=O)NCC(=O)N1CCc2ccccc21)c1ccn[nH]1 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Cc1cc(NC(=O)C(=O)NC[C@H]2CN(CC(C)C)CCO2)n(CCC#N)n1 ZINC000533466727 1197453296 /nfs/dbraw/zinc/45/32/96/1197453296.db2.gz PUADQCWSABPKKJ-HNNXBMFYSA-N 0 1 376.461 0.517 20 30 GCEDMN C=CCN1C(=O)C(=O)N(CC(=O)N2CCNC[C@H]2c2cccc(Cl)c2)C1=O ZINC000262086431 1197522307 /nfs/dbraw/zinc/52/23/07/1197522307.db2.gz UBALCPWNZKRWRU-AWEZNQCLSA-N 0 1 390.827 0.790 20 30 GCEDMN C[C@@H]1C[C@H](C)C[C@@]2(C1)NC(=O)N(CC(=O)NC1(C#N)CCN(C)CC1)C2=O ZINC000533850115 1197572951 /nfs/dbraw/zinc/57/29/51/1197572951.db2.gz PMMHABYMEGQZTI-HBCWATKFSA-N 0 1 375.473 0.837 20 30 GCEDMN CN1CCN(C)[C@@H](CNC(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000542801258 1199051726 /nfs/dbraw/zinc/05/17/26/1199051726.db2.gz QWWVTWCCZPVGAG-ZWKOTPCHSA-N 0 1 384.484 0.599 20 30 GCEDMN CN1CCN(C)[C@@H](CNC(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000542801257 1199052095 /nfs/dbraw/zinc/05/20/95/1199052095.db2.gz QWWVTWCCZPVGAG-ROUUACIJSA-N 0 1 384.484 0.599 20 30 GCEDMN C=CCn1cc(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)c2[nH]nc4c2CCC4)C3)nn1 ZINC001003923913 1199711591 /nfs/dbraw/zinc/71/15/91/1199711591.db2.gz JBVNMJNBGJFCRW-XFJVYGCCSA-N 0 1 381.440 0.851 20 30 GCEDMN CN(CC(=O)N1CC[C@H]2CC[N@@H+](C)C[C@@H]21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000329430739 1199841356 /nfs/dbraw/zinc/84/13/56/1199841356.db2.gz KFKKBBVBUXCLRF-WBVHZDCISA-N 0 1 376.482 0.731 20 30 GCEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC2CC2)CC1 ZINC000156093588 1199884379 /nfs/dbraw/zinc/88/43/79/1199884379.db2.gz CICBMGCDCIRIMJ-CQSZACIVSA-N 0 1 376.482 0.779 20 30 GCEDMN C#Cc1cncc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3C[C@H]3c3cnc[nH]3)C[C@H]2OC)c1 ZINC000946644297 1199911882 /nfs/dbraw/zinc/91/18/82/1199911882.db2.gz WKKCHWUYAPAVLQ-JOCBIADPSA-N 0 1 379.420 0.545 20 30 GCEDMN C#CCOc1ncccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)Cc1c[nH]cn1 ZINC001004721325 1199917593 /nfs/dbraw/zinc/91/75/93/1199917593.db2.gz HEVFCXKQNKBWFM-OIISXLGYSA-N 0 1 379.420 0.921 20 30 GCEDMN C[C@@H]1CN(CC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C[C@@H]1O ZINC000509141356 1199941891 /nfs/dbraw/zinc/94/18/91/1199941891.db2.gz UVGGSPWYALEGAX-HIFRSBDPSA-N 0 1 385.424 0.767 20 30 GCEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@]3(CO)CCc4ccccc43)CC2)o1 ZINC000132286641 1199963224 /nfs/dbraw/zinc/96/32/24/1199963224.db2.gz NDGHZGGYTWBWEW-OAQYLSRUSA-N 0 1 395.463 0.927 20 30 GCEDMN N#Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@H]2CCCc4n[nH]nc42)C3)[nH]1 ZINC001005590981 1200379128 /nfs/dbraw/zinc/37/91/28/1200379128.db2.gz DSAISMOKAJCLLX-KOZAUXTDSA-N 0 1 379.424 0.986 20 30 GCEDMN N#Cc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@@H]2CCCc4n[nH]nc42)C3)c[nH]1 ZINC001005592335 1200379355 /nfs/dbraw/zinc/37/93/55/1200379355.db2.gz MUMVNWMJBGQUQC-XOUADPBQSA-N 0 1 379.424 0.986 20 30 GCEDMN C=CCOCCN1C[C@@H](NC(=O)[C@@H]2CCO[C@H]2C2CC2)[C@@H](n2ccnn2)C1 ZINC001129113756 1200466383 /nfs/dbraw/zinc/46/63/83/1200466383.db2.gz RBSXQKDPYZZOAY-BDXSIMOUSA-N 0 1 375.473 0.637 20 30 GCEDMN C=CCOCCN1C[C@@H](NC(=O)[C@@H]2C[C@H]2c2cncn2C)[C@@H](n2ccnn2)C1 ZINC001129272125 1200598649 /nfs/dbraw/zinc/59/86/49/1200598649.db2.gz YHQMLRHXAIELQE-KONPQCLYSA-N 0 1 385.472 0.359 20 30 GCEDMN CCOC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)n[nH]1 ZINC000542833036 1200936932 /nfs/dbraw/zinc/93/69/32/1200936932.db2.gz NDJANNGISXVFHQ-JTQLQIEISA-N 0 1 391.409 0.764 20 30 GCEDMN CCOC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)n[nH]1 ZINC000542834774 1200937353 /nfs/dbraw/zinc/93/73/53/1200937353.db2.gz QKGQAGMXQKCVJE-UHFFFAOYSA-N 0 1 391.409 0.717 20 30 GCEDMN COc1ccc([C@@H](CN(C)C)NC(=O)C(=O)Nc2cc(C)n(CCC#N)n2)cc1 ZINC000560229480 1200993520 /nfs/dbraw/zinc/99/35/20/1200993520.db2.gz ASJKLJCIIIGADS-QGZVFWFLSA-N 0 1 398.467 1.471 20 30 GCEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)[C@H](OC)C2)CC1 ZINC000946905788 1201033288 /nfs/dbraw/zinc/03/32/88/1201033288.db2.gz ZLDUATPQYTUXTL-IEWDOMPSSA-N 0 1 389.496 0.241 20 30 GCEDMN C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)[C@H](C)CN1 ZINC000415577718 1201076633 /nfs/dbraw/zinc/07/66/33/1201076633.db2.gz ZCIBSPTXSHSPCS-VXGBXAGGSA-N 0 1 386.843 1.545 20 30 GCEDMN CN(C)c1nc(N)nc(C(=O)NC2CCN(Cc3cccc(C#N)c3)CC2)n1 ZINC000593900274 1201084039 /nfs/dbraw/zinc/08/40/39/1201084039.db2.gz MSVSLYPTBHXZGT-UHFFFAOYSA-N 0 1 380.456 0.786 20 30 GCEDMN N#CC(C(=O)c1cncc(-n2ccnn2)c1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000569935827 1201160047 /nfs/dbraw/zinc/16/00/47/1201160047.db2.gz MMDVTJZRSNFUMK-OAHLLOKOSA-N 0 1 398.390 1.085 20 30 GCEDMN N#CC(C(=O)c1cncc(-n2ccnn2)c1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000569935826 1201160344 /nfs/dbraw/zinc/16/03/44/1201160344.db2.gz MMDVTJZRSNFUMK-HNNXBMFYSA-N 0 1 398.390 1.085 20 30 GCEDMN N#Cc1ccc(CNC(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c(F)c1 ZINC000611172871 1201220888 /nfs/dbraw/zinc/22/08/88/1201220888.db2.gz KZVKZAPGINHVSH-UHFFFAOYSA-N 0 1 380.339 0.927 20 30 GCEDMN C[C@H](NCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cccc(C#N)c1 ZINC000611386538 1201235920 /nfs/dbraw/zinc/23/59/20/1201235920.db2.gz MVUGNEGBPNADKU-MAUKXSAKSA-N 0 1 390.509 0.540 20 30 GCEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(CCN2C(=O)CCC2=O)C[C@H]1C ZINC001080590024 1201277499 /nfs/dbraw/zinc/27/74/99/1201277499.db2.gz ZKBNVUCTFGTDOT-OLMMMNRUSA-N 0 1 377.485 0.943 20 30 GCEDMN C=C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1CN(Cc2n[nH]c(C3CC3)n2)C[C@H]1OC ZINC001081694098 1201297491 /nfs/dbraw/zinc/29/74/91/1201297491.db2.gz JUQBPNVVKZWMGI-LVQVYYBASA-N 0 1 375.473 0.979 20 30 GCEDMN C#CCNCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 ZINC000727238752 1201353064 /nfs/dbraw/zinc/35/30/64/1201353064.db2.gz VAJYDSKLHBEIBT-UHFFFAOYSA-N 0 1 377.510 0.976 20 30 GCEDMN C=CCNC(=O)[C@H](C)OC(=O)c1cc(NC(C)=O)ccc1NS(C)(=O)=O ZINC000728108307 1201398454 /nfs/dbraw/zinc/39/84/54/1201398454.db2.gz YZERPWUKLMMABX-JTQLQIEISA-N 0 1 383.426 0.864 20 30 GCEDMN C#CCN1CCC(C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)CC1 ZINC000728153440 1201403642 /nfs/dbraw/zinc/40/36/42/1201403642.db2.gz WXPMFDFIUJROIF-UHFFFAOYSA-N 0 1 393.495 0.652 20 30 GCEDMN CN1CCN(c2ccccc2NC(=O)C(=O)NC2CCN(CC#N)CC2)CC1 ZINC000730683914 1201462083 /nfs/dbraw/zinc/46/20/83/1201462083.db2.gz NRBDFGBAYAYLKE-UHFFFAOYSA-N 0 1 384.484 0.481 20 30 GCEDMN O=C(NCCNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C1N=CC=CC1=O ZINC000731851021 1201505273 /nfs/dbraw/zinc/50/52/73/1201505273.db2.gz CQWWXZKRBBZHBC-OWBHPGMISA-N 0 1 384.345 0.539 20 30 GCEDMN CC(C)CN1CCO[C@@H](CNC(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC000732443998 1201543306 /nfs/dbraw/zinc/54/33/06/1201543306.db2.gz OKYBDOXRXLPMAD-HYEKCJMVSA-N 0 1 379.461 0.169 20 30 GCEDMN O=C(CCNC(=O)c1n[nH]c2ccccc21)NCCNC(=O)C1N=CC=CC1=O ZINC000732766593 1201559697 /nfs/dbraw/zinc/55/96/97/1201559697.db2.gz UHKHHTWDXOBEJO-ZPHPHTNESA-N 0 1 396.407 0.325 20 30 GCEDMN C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H]2CCN(CC(=O)N3CCOCC3)[C@H]2C1 ZINC001085054854 1201562533 /nfs/dbraw/zinc/56/25/33/1201562533.db2.gz YMWBGTMTCOUNDL-LXZJYRNTSA-N 0 1 391.512 0.749 20 30 GCEDMN N#Cc1ccc(NCCNC(=O)C(=O)Nc2ccn(-c3ccncc3)n2)nc1 ZINC000733851223 1201610033 /nfs/dbraw/zinc/61/00/33/1201610033.db2.gz ZISXTKCUXGHROQ-UHFFFAOYSA-N 0 1 376.380 0.701 20 30 GCEDMN N#Cc1ccc([C@@H](NCC2CCN(S(=O)(=O)C(F)F)CC2)C(N)=O)cc1 ZINC000734506050 1201654663 /nfs/dbraw/zinc/65/46/63/1201654663.db2.gz AORGTFDVAABMOA-CQSZACIVSA-N 0 1 386.424 0.939 20 30 GCEDMN C#CCN1CCC(C(=O)O[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000735940958 1201706307 /nfs/dbraw/zinc/70/63/07/1201706307.db2.gz XAFPGRYSJUPNEJ-GDBMZVCRSA-N 0 1 384.498 0.299 20 30 GCEDMN C#CCN1CCC(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000735940960 1201706321 /nfs/dbraw/zinc/70/63/21/1201706321.db2.gz XAFPGRYSJUPNEJ-HOCLYGCPSA-N 0 1 384.498 0.299 20 30 GCEDMN Cc1cc(C(=O)C(C#N)C(=O)Nc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C ZINC000739155570 1201740867 /nfs/dbraw/zinc/74/08/67/1201740867.db2.gz JGEHLIVBZSYKLL-NSHDSACASA-N 0 1 392.375 0.297 20 30 GCEDMN CC(C)(O)CN1CCN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)CC1 ZINC000742151484 1201790830 /nfs/dbraw/zinc/79/08/30/1201790830.db2.gz VOYWWHGFMJQRTK-UHFFFAOYSA-N 0 1 385.468 0.668 20 30 GCEDMN N#Cc1ccccc1CN1C(=O)CN(CN2CC[C@H](CN3CCOCC3)C2)C1=O ZINC000742162140 1201791281 /nfs/dbraw/zinc/79/12/81/1201791281.db2.gz QSTDRNRCWOLVOG-QGZVFWFLSA-N 0 1 397.479 0.934 20 30 GCEDMN C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC(C)(C)N1CCN(C)CC1 ZINC000743880378 1201824935 /nfs/dbraw/zinc/82/49/35/1201824935.db2.gz DGCXBCIMVNMUJU-UHFFFAOYSA-N 0 1 390.459 0.918 20 30 GCEDMN C#CCNC(=O)[C@@H](C)OC(=O)c1cc(NS(C)(=O)=O)c(OC)c(OC)c1 ZINC000745537338 1201880879 /nfs/dbraw/zinc/88/08/79/1201880879.db2.gz KOBIREOHZGAGSA-SNVBAGLBSA-N 0 1 384.410 0.370 20 30 GCEDMN CCOC(=O)C1=C(CN(CC#N)CC(=O)OC)NC(=O)N[C@@H]1c1ccccc1 ZINC000746455578 1201923868 /nfs/dbraw/zinc/92/38/68/1201923868.db2.gz SNFWEOJJSRYHDH-QGZVFWFLSA-N 0 1 386.408 0.856 20 30 GCEDMN C=CCN1CCN(C)C2(CCN([C@@H]3CC[C@@H](C(=O)OCC)OC3)CC2)C1=O ZINC001169399877 1201946080 /nfs/dbraw/zinc/94/60/80/1201946080.db2.gz WYWOXSHYAYHULO-SJORKVTESA-N 0 1 379.501 0.892 20 30 GCEDMN C=CC[C@H](Nc1ccc(F)c(S(=O)(=O)NCc2c[nH]nn2)c1)C(=O)OC ZINC001169844273 1201957894 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