smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(CN2CC[C@@H]3CN(c4nc(C#N)c(Cl)cc4Cl)C[C@H]3C2)cn1 ZINC001164759770 721230929 /nfs/dbraw/zinc/23/09/29/721230929.db2.gz BPBOTAVWWCCIEO-ZIAGYGMSSA-N 0 1 391.306 2.952 20 30 GFEDMN CN(Cc1cccnc1)[C@@H]1CN(c2cc(Cl)cc(C#N)n2)[C@@H]2CCCO[C@@H]12 ZINC001164806076 721547950 /nfs/dbraw/zinc/54/79/50/721547950.db2.gz NQVUPKIHHMZWGV-QWFCFKBJSA-N 0 1 383.883 2.870 20 30 GFEDMN Cc1nc(N2C[C@H](N(C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)ccc1CC#N ZINC001164811280 721581364 /nfs/dbraw/zinc/58/13/64/721581364.db2.gz XCWLLNOLZHVGBL-RZUBCFFCSA-N 0 1 377.492 2.719 20 30 GFEDMN Cc1ccc(CC#N)c(N2C[C@H](N(C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)n1 ZINC001164811982 721581816 /nfs/dbraw/zinc/58/18/16/721581816.db2.gz ZGAOQRNGBUJXCE-PCCBWWKXSA-N 0 1 377.492 2.719 20 30 GFEDMN N#C[C@@H]1CCC[C@@H]1NC(=O)c1n[nH]c2ccc(I)cc21 ZINC000331724365 563559588 /nfs/dbraw/zinc/55/95/88/563559588.db2.gz MCTHCDQDIIBXMV-KWQFWETISA-N 0 1 380.189 2.590 20 30 GFEDMN N#Cc1cccnc1N1CCN(C(=O)c2c(O)cc(Cl)cc2Cl)CC1 ZINC000176989146 552148906 /nfs/dbraw/zinc/14/89/06/552148906.db2.gz NPBMVNBYUVWBRH-UHFFFAOYSA-N 0 1 377.231 2.928 20 30 GFEDMN C[C@H]1C[C@@H](N(C)S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC[N@H+]1C ZINC000177664761 552156429 /nfs/dbraw/zinc/15/64/29/552156429.db2.gz IPNDOXLTMVZGCD-AAEUAGOBSA-N 0 1 375.416 2.680 20 30 GFEDMN C[C@H]1C[C@@H](N(C)S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CCN1C ZINC000177664761 552156430 /nfs/dbraw/zinc/15/64/30/552156430.db2.gz IPNDOXLTMVZGCD-AAEUAGOBSA-N 0 1 375.416 2.680 20 30 GFEDMN C=CCN1CC[C@H](N(C)CCC(=O)Nc2ccc(Br)cc2F)C1=O ZINC000281263917 563371328 /nfs/dbraw/zinc/37/13/28/563371328.db2.gz HQHJWKCLPKMGPP-HNNXBMFYSA-N 0 1 398.276 2.636 20 30 GFEDMN C=CCn1cc(CNC2CCN(Cc3ccccc3Br)CC2)nn1 ZINC000424166371 563372331 /nfs/dbraw/zinc/37/23/31/563372331.db2.gz AVBSGEGMTQMUIR-UHFFFAOYSA-N 0 1 390.329 2.981 20 30 GFEDMN C#CCN1CCC(C(=O)N2CC[C@H](Nc3cccc(Br)c3)C2)CC1 ZINC000375519752 563407871 /nfs/dbraw/zinc/40/78/71/563407871.db2.gz BJFXRRBJWABQJC-SFHVURJKSA-N 0 1 390.325 2.807 20 30 GFEDMN C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000425176842 563408095 /nfs/dbraw/zinc/40/80/95/563408095.db2.gz CJSCJUMMBWNPTF-UFBFGSQYSA-N 0 1 381.237 2.771 20 30 GFEDMN C[C@H]1C[C@@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CCN1C ZINC000282789922 563425168 /nfs/dbraw/zinc/42/51/68/563425168.db2.gz XRBQGGUSTADKHS-AAEUAGOBSA-N 0 1 375.416 2.680 20 30 GFEDMN C[C@H]1CN(C(=O)NCc2ccsc2Br)CCN1CC(C)(C)O ZINC000330451269 563506167 /nfs/dbraw/zinc/50/61/67/563506167.db2.gz UMKRSOMBQFPZCX-NSHDSACASA-N 0 1 390.347 2.702 20 30 GFEDMN C[C@H](O)CN1CCN(C(=O)Nc2cc(F)c(Br)c(F)c2)[C@@H](C)C1 ZINC000330581896 563511563 /nfs/dbraw/zinc/51/15/63/563511563.db2.gz QTUBGWIQIGZVND-UWVGGRQHSA-N 0 1 392.244 2.660 20 30 GFEDMN C[C@H](O)CN1CCN(C(=O)Nc2ccc(Cl)c(OC(F)F)c2)[C@H](C)C1 ZINC000331164994 563538391 /nfs/dbraw/zinc/53/83/91/563538391.db2.gz HMNOUULVKSIRTR-MNOVXSKESA-N 0 1 377.819 2.874 20 30 GFEDMN C[C@H](O)CN1CCN(C(=O)Nc2ccc(Cl)cc2OC(F)F)[C@H](C)C1 ZINC000331193224 563539361 /nfs/dbraw/zinc/53/93/61/563539361.db2.gz RWGHUDRLUOGMKP-MNOVXSKESA-N 0 1 377.819 2.874 20 30 GFEDMN N#CC1(NC(=O)c2n[nH]c3ccc(I)cc32)CCCC1 ZINC000331735494 563560190 /nfs/dbraw/zinc/56/01/90/563560190.db2.gz UPPGLYYZVBCKKM-UHFFFAOYSA-N 0 1 380.189 2.734 20 30 GFEDMN CCN(CCC#N)S(=O)(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 ZINC000409529412 563564388 /nfs/dbraw/zinc/56/43/88/563564388.db2.gz OLWLHWVHBVEPKH-MRXNPFEDSA-N 0 1 384.571 2.591 20 30 GFEDMN C=CC[C@H](CO)NC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000410069703 563580621 /nfs/dbraw/zinc/58/06/21/563580621.db2.gz GSIQJONMWPXHGT-CQSZACIVSA-N 0 1 380.491 2.524 20 30 GFEDMN CCN1CCCC[C@@H]1CNS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000410139932 563583052 /nfs/dbraw/zinc/58/30/52/563583052.db2.gz OARXHAVVLLRGEC-CYBMUJFWSA-N 0 1 375.416 2.730 20 30 GFEDMN CCN1CCCC[C@H]1CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000435153126 563643921 /nfs/dbraw/zinc/64/39/21/563643921.db2.gz FVPDMQMLAWKITR-ZDUSSCGKSA-N 0 1 375.416 2.730 20 30 GFEDMN C[C@H](NCCS(=O)(=O)c1ccc(C#N)cn1)c1ccc(Br)cc1 ZINC000289461669 563675315 /nfs/dbraw/zinc/67/53/15/563675315.db2.gz QEKOACCPHGAMQQ-LBPRGKRZSA-N 0 1 394.294 2.840 20 30 GFEDMN C=CCn1c(SCC(=O)Nc2nc3c(cccc3OC)s2)n[nH]c1=O ZINC000470827921 564178618 /nfs/dbraw/zinc/17/86/18/564178618.db2.gz QQPZQWYELNXONS-UHFFFAOYSA-N 0 1 377.451 2.519 20 30 GFEDMN CNC(=O)[C@@H](C)Oc1ccc(Br)cc1CNCC1(CC#N)CC1 ZINC000449302526 564179930 /nfs/dbraw/zinc/17/99/30/564179930.db2.gz VRBBXTVHSLABRE-GFCCVEGCSA-N 0 1 380.286 2.746 20 30 GFEDMN CCOCCOc1ccc(S(=O)(=O)Nc2cnc(C#N)c(Cl)c2)cc1 ZINC000451077589 564271149 /nfs/dbraw/zinc/27/11/49/564271149.db2.gz BZZCUTIJFJQKQQ-UHFFFAOYSA-N 0 1 381.841 2.823 20 30 GFEDMN N#CC1(CS(=O)(=O)NCc2nc3cccc(Br)c3[nH]2)CCCC1 ZINC000452082769 564390017 /nfs/dbraw/zinc/39/00/17/564390017.db2.gz KPFMXUDSHZTSLI-UHFFFAOYSA-N 0 1 397.298 2.829 20 30 GFEDMN C=CCOCC(=O)Nc1cc(Br)ccc1N1CCN(C)C[C@H]1C ZINC000456376371 564603556 /nfs/dbraw/zinc/60/35/56/564603556.db2.gz SEBZNLWXMPYIOR-CYBMUJFWSA-N 0 1 382.302 2.731 20 30 GFEDMN N#Cc1ccc(Br)cc1S(=O)(=O)NC[C@@H]1CCN1C1CCCC1 ZINC000528547810 564792968 /nfs/dbraw/zinc/79/29/68/564792968.db2.gz IYCINWRLJMRBRS-HNNXBMFYSA-N 0 1 398.326 2.616 20 30 GFEDMN N#Cc1ccc(S(=O)(=O)NC[C@H]2CCN2C2CCCC2)cc1Br ZINC000528556190 564794784 /nfs/dbraw/zinc/79/47/84/564794784.db2.gz ZKONRJIOIBWTGK-CQSZACIVSA-N 0 1 398.326 2.616 20 30 GFEDMN COc1cc(C(=O)N=c2[nH]n(C(C)C)cc2C#N)cc(Br)c1OC ZINC000584008706 564916023 /nfs/dbraw/zinc/91/60/23/564916023.db2.gz CRXJELZRVLTLTJ-UHFFFAOYSA-N 0 1 393.241 2.790 20 30 GFEDMN CN(C)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1Cl)Cc1ccccc1 ZINC000503474832 565021234 /nfs/dbraw/zinc/02/12/34/565021234.db2.gz YOFUEMFGPNAIBX-INIZCTEOSA-N 0 1 377.897 2.663 20 30 GFEDMN C=CCCn1cc(CN[C@H]2CCN(c3ccc(Br)cc3)C2)nn1 ZINC000657351367 565098099 /nfs/dbraw/zinc/09/80/99/565098099.db2.gz DIMYFTUFMDZASJ-HNNXBMFYSA-N 0 1 376.302 2.985 20 30 GFEDMN C=CCCn1cc(CNCc2n[nH]c(-c3ccc(Br)cc3)n2)nn1 ZINC000657388461 565100021 /nfs/dbraw/zinc/10/00/21/565100021.db2.gz BNDKGAOBBHNDLU-UHFFFAOYSA-N 0 1 388.273 2.692 20 30 GFEDMN C=CCCn1cc(CNCc2nc(-c3ccc(Br)cc3)n[nH]2)nn1 ZINC000657388461 565100030 /nfs/dbraw/zinc/10/00/30/565100030.db2.gz BNDKGAOBBHNDLU-UHFFFAOYSA-N 0 1 388.273 2.692 20 30 GFEDMN CN(Cc1ccccc1)C1(CNS(=O)(=O)c2ccsc2C#N)CCC1 ZINC000593600241 565346525 /nfs/dbraw/zinc/34/65/25/565346525.db2.gz CSDWDCRLPVHFKF-UHFFFAOYSA-N 0 1 375.519 2.953 20 30 GFEDMN N#Cc1c(Br)cccc1S(=O)(=O)N[C@H]1CCCN2CCCC[C@H]12 ZINC000594484520 565394291 /nfs/dbraw/zinc/39/42/91/565394291.db2.gz ULHFKTDFCMMAKM-LSDHHAIUSA-N 0 1 398.326 2.616 20 30 GFEDMN N#Cc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCCN2CCCC[C@H]12 ZINC000594485126 565394991 /nfs/dbraw/zinc/39/49/91/565394991.db2.gz WVLGEAUDYOYFRO-HUUCEWRRSA-N 0 1 398.326 2.616 20 30 GFEDMN C=CCCn1cc(CN[C@]2(CO)CCc3cc(Br)ccc3C2)nn1 ZINC000623645270 565522903 /nfs/dbraw/zinc/52/29/03/565522903.db2.gz VVEUBXVHGPFRQF-GOSISDBHSA-N 0 1 391.313 2.626 20 30 GFEDMN C[C@@H](CCC#N)CN1CCN(CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000602481065 565851719 /nfs/dbraw/zinc/85/17/19/565851719.db2.gz BRULTUFHDYMHHT-HNNXBMFYSA-N 0 1 393.329 2.945 20 30 GFEDMN CC[C@@H](CN1CCCC1)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000610583588 566088889 /nfs/dbraw/zinc/08/88/89/566088889.db2.gz AITPYLUZQVRLSK-ZDUSSCGKSA-N 0 1 375.416 2.730 20 30 GFEDMN N#CC1(NC(=O)C[N@@H+](CCC(=O)[O-])Cc2ccc(F)c(F)c2)CCCCC1 ZINC000739066171 600326609 /nfs/dbraw/zinc/32/66/09/600326609.db2.gz GPFAPSFTBAOHAA-UHFFFAOYSA-N 0 1 379.407 2.584 20 30 GFEDMN N#CC1(NC(=O)C[N@H+](CCC(=O)[O-])Cc2ccc(F)c(F)c2)CCCCC1 ZINC000739066171 600326612 /nfs/dbraw/zinc/32/66/12/600326612.db2.gz GPFAPSFTBAOHAA-UHFFFAOYSA-N 0 1 379.407 2.584 20 30 GFEDMN COC(=O)c1ccc(N2CC[N@@H+]([C@H](C(=O)[O-])c3ccc(C#N)cc3)[C@@H](C)C2)cc1 ZINC000737693035 600567951 /nfs/dbraw/zinc/56/79/51/600567951.db2.gz ICTQAWOCZVBCBJ-YWZLYKJASA-N 0 1 393.443 2.681 20 30 GFEDMN CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@H+]([C@@H](C(=O)[O-])c2cccc(C#N)c2)C1 ZINC000829641766 601320418 /nfs/dbraw/zinc/32/04/18/601320418.db2.gz ABNALPJFDKQAKO-HZPDHXFCSA-N 0 1 397.397 2.807 20 30 GFEDMN N#Cc1ccc([C@H](C(=O)[O-])[N@H+]2CCCN(C(=O)CCc3ccccc3)CC2)cc1 ZINC000833072362 601326403 /nfs/dbraw/zinc/32/64/03/601326403.db2.gz SDVJLRUOXUKMOF-JOCHJYFZSA-N 0 1 391.471 2.851 20 30 GFEDMN C[C@@H](C(=O)N(CCC#N)c1ccc(F)cc1)[NH+]1CCC(CN(C)C(=O)[O-])CC1 ZINC000738612457 602382191 /nfs/dbraw/zinc/38/21/91/602382191.db2.gz HGHHVIMNYSSZDJ-HNNXBMFYSA-N 0 1 390.459 2.783 20 30 GFEDMN C=CCN(Cc1cccs1)C(=O)[C@@H](C)[N@H+]1CCC[C@H](CN(C)C(=O)[O-])C1 ZINC000738490782 602399522 /nfs/dbraw/zinc/39/95/22/602399522.db2.gz BDZMNRPWOFBWGZ-HZPDHXFCSA-N 0 1 379.526 2.973 20 30 GFEDMN C[C@H](NC(=O)[O-])C1CC[NH+]([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1 ZINC000739017668 602445535 /nfs/dbraw/zinc/44/55/35/602445535.db2.gz XZBZZBIYONGBFS-GJZGRUSLSA-N 0 1 390.459 2.829 20 30 GFEDMN Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)[N@H+]2CC[C@@H](NC(=O)[O-])[C@H](C)C2)c1 ZINC000740067424 602770586 /nfs/dbraw/zinc/77/05/86/602770586.db2.gz RASICCDSJSKXGL-ZIFCJYIRSA-N 0 1 386.496 2.917 20 30 GFEDMN C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)C1CCN(C(=O)[O-])CC1 ZINC000828120134 603980819 /nfs/dbraw/zinc/98/08/19/603980819.db2.gz CKOUJYNCSQPJOX-UHFFFAOYSA-N 0 1 390.509 2.901 20 30 GFEDMN Cc1cc(N(CCC#N)C(=O)C[N@@H+](C)[C@H]2CCN(C(=O)[O-])C2)ccc1Cl ZINC000830072640 604349615 /nfs/dbraw/zinc/34/96/15/604349615.db2.gz HRDULSXDXAXOFE-HNNXBMFYSA-N 0 1 378.860 2.579 20 30 GFEDMN Cc1cc(N(CCC#N)C(=O)C[N@H+](C)[C@H]2CCN(C(=O)[O-])C2)ccc1Cl ZINC000830072640 604349619 /nfs/dbraw/zinc/34/96/19/604349619.db2.gz HRDULSXDXAXOFE-HNNXBMFYSA-N 0 1 378.860 2.579 20 30 GFEDMN N#Cc1ccc([C@@H](C(=O)[O-])[N@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1 ZINC000833072617 604958970 /nfs/dbraw/zinc/95/89/70/604958970.db2.gz VYJTYHKSHIYXQB-MJGOQNOKSA-N 0 1 379.464 2.881 20 30 GFEDMN Cc1sc(NC(=O)C[N@@H+]2C[C@@H]3CCC[C@H](NC(=O)[O-])[C@@H]3C2)c(C#N)c1C ZINC000833938341 605442805 /nfs/dbraw/zinc/44/28/05/605442805.db2.gz WJGXIFVGCRHAJT-CFVMTHIKSA-N 0 1 376.482 2.543 20 30 GFEDMN Cc1sc(NC(=O)C[N@H+]2C[C@@H]3CCC[C@H](NC(=O)[O-])[C@@H]3C2)c(C#N)c1C ZINC000833938341 605442810 /nfs/dbraw/zinc/44/28/10/605442810.db2.gz WJGXIFVGCRHAJT-CFVMTHIKSA-N 0 1 376.482 2.543 20 30 GFEDMN Fc1cc2nc(NN=Cc3c[nH]c4ccc(-c5nn[nH]n5)cc34)[nH]c2cc1F ZINC000822753983 607147449 /nfs/dbraw/zinc/14/74/49/607147449.db2.gz VAMZQJKKAQNOEW-UHFFFAOYSA-N 0 1 379.334 2.949 20 30 GFEDMN CC(C)(C)c1nc(-c2nn[nH]n2)c(N=NCc2ccc(Br)nc2)o1 ZINC000824142019 607930971 /nfs/dbraw/zinc/93/09/71/607930971.db2.gz RBCWJSISEPQSMQ-UHFFFAOYSA-N 0 1 391.233 2.756 20 30 GFEDMN C=C(CC)COC(=O)CSc1[nH]c(=O)cc(C(F)(F)F)c1-c1nn[nH]n1 ZINC000823878109 608316158 /nfs/dbraw/zinc/31/61/58/608316158.db2.gz PAJQDGDOYOXZES-UHFFFAOYSA-N 0 1 389.359 2.588 20 30 GFEDMN C[C@H](NCC(=O)Nc1cc(Cl)ccc1C#N)c1cccc(-c2nn[nH]n2)c1 ZINC000824564156 608487063 /nfs/dbraw/zinc/48/70/63/608487063.db2.gz SQVUWARDJIWYGH-NSHDSACASA-N 0 1 381.827 2.681 20 30 GFEDMN C[C@@H]1CC(N=Nc2cc(-c3nn[nH]n3)cc(Cl)n2)CN1Cc1ccccc1 ZINC000824857444 608537148 /nfs/dbraw/zinc/53/71/48/608537148.db2.gz BULNJROSCHGTRB-GFCCVEGCSA-N 0 1 382.859 2.977 20 30 GFEDMN N#Cc1cccc(CN2CCCN(c3ccccc3-c3nn[nH]n3)CC2)c1F ZINC000826386454 608648991 /nfs/dbraw/zinc/64/89/91/608648991.db2.gz GBTBAROPHXFCAT-UHFFFAOYSA-N 0 1 377.427 2.590 20 30 GFEDMN C=CCS(=O)(=O)CCN[C@H](C)c1ccc(F)c(I)c1 ZINC000834760487 660832242 /nfs/dbraw/zinc/83/22/42/660832242.db2.gz JJGIEDVPNOOMCQ-SNVBAGLBSA-N 0 1 397.253 2.682 20 30 GFEDMN CCCCCNC(=O)C(C#N)C(=O)COc1cccc(Br)c1C#N ZINC000835056564 660839585 /nfs/dbraw/zinc/83/95/85/660839585.db2.gz LEFBZOPLHRURCR-ZDUSSCGKSA-N 0 1 392.253 2.715 20 30 GFEDMN N#C[C@H](COC(=O)CCc1nc[nH]n1)Cc1cc(Br)ccc1F ZINC000835974250 660886408 /nfs/dbraw/zinc/88/64/08/660886408.db2.gz 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C=CCCn1cc(CN[C@@H]2CCN(c3ccc(Br)cc3)C2)nn1 ZINC000657351370 565098285 /nfs/dbraw/zinc/09/82/85/565098285.db2.gz DIMYFTUFMDZASJ-OAHLLOKOSA-N 0 1 376.302 2.985 20 30 GFEDMN CO[C@H](CNCCS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1Cl ZINC000591754112 565239144 /nfs/dbraw/zinc/23/91/44/565239144.db2.gz BYVLWFKSJYFTDH-GOSISDBHSA-N 0 1 378.881 2.963 20 30 GFEDMN C[C@@H](NS(=O)(=O)c1ccsc1C#N)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000593571412 565343029 /nfs/dbraw/zinc/34/30/29/565343029.db2.gz HUEUMOWSQRZBOG-ZBFHGGJFSA-N 0 1 375.519 2.809 20 30 GFEDMN N#Cc1cc(Br)cc(S(=O)(=O)N[C@H]2CCCN3CCCC[C@H]23)c1 ZINC000594483742 565394454 /nfs/dbraw/zinc/39/44/54/565394454.db2.gz OSOUYMXFAJRXNM-JKSUJKDBSA-N 0 1 398.326 2.616 20 30 GFEDMN Cc1c2cc(C#N)ccc2sc1S(=O)(=O)N1CCC[C@H]2CN(C)C[C@H]21 ZINC000594785357 565420114 /nfs/dbraw/zinc/42/01/14/565420114.db2.gz MOZVHAKGQXQESD-GOEBONIOSA-N 0 1 375.519 2.796 20 30 GFEDMN CC(C)C[C@H](C#N)NC(=O)c1n[nH]c2ccc(I)cc21 ZINC000610292112 566075133 /nfs/dbraw/zinc/07/51/33/566075133.db2.gz 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Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000003216712 551092405 /nfs/dbraw/zinc/09/24/05/551092405.db2.gz VKFYQHDZXXNDLE-OAHLLOKOSA-N 0 1 375.475 2.726 20 30 GFEDMN CN(CCCc1[nH]nc(N)c1C#N)Cc1cn2cc(Cl)cc(Cl)c2n1 ZINC000121497286 551235743 /nfs/dbraw/zinc/23/57/43/551235743.db2.gz CIKHJNAQLWODAA-UHFFFAOYSA-N 0 1 378.267 2.883 20 30 GFEDMN N#CCCCCNC(=O)NCc1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000170933274 551643386 /nfs/dbraw/zinc/64/33/86/551643386.db2.gz LCHKXJQFSURHLU-UHFFFAOYSA-N 0 1 377.246 2.727 20 30 GFEDMN N#CCCCCNC(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1 ZINC000170933274 551643387 /nfs/dbraw/zinc/64/33/87/551643387.db2.gz LCHKXJQFSURHLU-UHFFFAOYSA-N 0 1 377.246 2.727 20 30 GFEDMN N#C[C@H]1CN(C(=O)CSc2n[nH]c(=S)s2)CCN1Cc1ccccc1 ZINC000175157226 552116786 /nfs/dbraw/zinc/11/67/86/552116786.db2.gz CLPFBULINKTTCK-ZDUSSCGKSA-N 0 1 391.547 2.529 20 30 GFEDMN N#Cc1cc(F)c(S(=O)(=O)NCc2ccc([N+](=O)[O-])cc2Cl)c(F)c1 ZINC000184251338 552330491 /nfs/dbraw/zinc/33/04/91/552330491.db2.gz 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ZINC000330670625 563516736 /nfs/dbraw/zinc/51/67/36/563516736.db2.gz MIBOMQZJOAVEFF-UHFFFAOYSA-N 0 1 376.284 2.936 20 30 GFEDMN COc1c(Br)c(C)sc1C(=O)N[C@@H](CO)CN1CCCCC1 ZINC000330796947 563521570 /nfs/dbraw/zinc/52/15/70/563521570.db2.gz HDVYMJDHGWJNBE-LLVKDONJSA-N 0 1 391.331 2.979 20 30 GFEDMN COc1ccc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)c(O)c1 ZINC000432775883 563592766 /nfs/dbraw/zinc/59/27/66/563592766.db2.gz XMAKJOGTTYTXPP-UHFFFAOYSA-N 0 1 383.223 2.836 20 30 GFEDMN COc1cc(NS(=O)(=O)c2ccc(C#N)nc2)cc(OC)c1Br ZINC000539400769 564219375 /nfs/dbraw/zinc/21/93/75/564219375.db2.gz WJOHDHTYBYYPQK-UHFFFAOYSA-N 0 1 398.238 2.534 20 30 GFEDMN C=CCOc1c(Br)cc(CNC[C@@H](C)S(C)(=O)=O)cc1OC ZINC000540627179 564253426 /nfs/dbraw/zinc/25/34/26/564253426.db2.gz VBXAJBLOJZATFA-LLVKDONJSA-N 0 1 392.315 2.545 20 30 GFEDMN O=S(=O)(N[C@@]1(C(F)(F)F)CCOC1)c1ccc(F)cc1C(F)(F)F ZINC000508088233 564253699 /nfs/dbraw/zinc/25/36/99/564253699.db2.gz YZUVPWRWBDUSOP-JTQLQIEISA-N 0 1 381.269 2.844 20 30 GFEDMN C=CCn1c(-c2cc(Br)c[nH]2)nnc1N1CCN(C2CCC2)CC1 ZINC000508495773 564265238 /nfs/dbraw/zinc/26/52/38/564265238.db2.gz AXMZUGMABJGQGB-UHFFFAOYSA-N 0 1 391.317 2.896 20 30 GFEDMN COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)cc1OC ZINC000478695568 564411906 /nfs/dbraw/zinc/41/19/06/564411906.db2.gz KAPJVQAGWWXQIO-UHFFFAOYSA-N 0 1 380.809 2.808 20 30 GFEDMN C=CCOc1ccc(Br)cc1NC(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000458005039 564683078 /nfs/dbraw/zinc/68/30/78/564683078.db2.gz ABVZCRKSECKYJM-SNVBAGLBSA-N 0 1 377.242 2.876 20 30 GFEDMN C=CCOc1ccc(Br)cc1NC(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000458005039 564683081 /nfs/dbraw/zinc/68/30/81/564683081.db2.gz ABVZCRKSECKYJM-SNVBAGLBSA-N 0 1 377.242 2.876 20 30 GFEDMN COc1ccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)cc1NC(N)=O ZINC000487403116 564687349 /nfs/dbraw/zinc/68/73/49/564687349.db2.gz YKEZWYGRUNXINM-UHFFFAOYSA-N 0 1 380.813 2.512 20 30 GFEDMN C=C[C@@H]1OCC[C@H]1CNC(=O)NCc1nc2cccc(Br)c2[nH]1 ZINC000575744172 564702932 /nfs/dbraw/zinc/70/29/32/564702932.db2.gz GJJHILBVUPIVIE-GWCFXTLKSA-N 0 1 379.258 2.716 20 30 GFEDMN N#CCC1(CS(=O)(=O)N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)CC1 ZINC000581589402 564809243 /nfs/dbraw/zinc/80/92/43/564809243.db2.gz HXZHGJLWKHYNPS-LLVKDONJSA-N 0 1 376.404 2.632 20 30 GFEDMN C[C@H](Cc1ccc(F)c(Br)c1)C(=O)NC1(C#N)CCN(C)CC1 ZINC000531710774 564917975 /nfs/dbraw/zinc/91/79/75/564917975.db2.gz SSXXVGMCEISGCH-GFCCVEGCSA-N 0 1 382.277 2.871 20 30 GFEDMN COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(CCCSCC#N)CC1 ZINC000467190388 564958646 /nfs/dbraw/zinc/95/86/46/564958646.db2.gz IXHKXUAQZRFSHB-QGZVFWFLSA-N 0 1 381.929 2.819 20 30 GFEDMN C=CCCn1cc(CN[C@@H]2CCN(c3cccc(Br)c3)C2)nn1 ZINC000657451417 565101812 /nfs/dbraw/zinc/10/18/12/565101812.db2.gz SMCNNOHYTXDQQA-OAHLLOKOSA-N 0 1 376.302 2.985 20 30 GFEDMN N#CCc1cccc(S(=O)(=O)Nc2cc(Cl)cc3c2OCC(=O)N3)c1 ZINC000588851994 565141649 /nfs/dbraw/zinc/14/16/49/565141649.db2.gz FTHDWBFYGTZEAT-UHFFFAOYSA-N 0 1 377.809 2.538 20 30 GFEDMN Cn1cc(C#N)c(=NC(=O)N2CC[C@H](Cc3ccc(Br)cc3)C2)[nH]1 ZINC000590121693 565178242 /nfs/dbraw/zinc/17/82/42/565178242.db2.gz SNYMLSNLGKAFSN-CYBMUJFWSA-N 0 1 388.269 2.573 20 30 GFEDMN C[C@@H](NCC(=O)N(CCC#N)CCC#N)c1ccc(F)c(Br)c1 ZINC000590194045 565180013 /nfs/dbraw/zinc/18/00/13/565180013.db2.gz YDIRANCXEMUZFP-GFCCVEGCSA-N 0 1 381.249 2.895 20 30 GFEDMN C[C@H](NCC(=O)N(CCC#N)CCC#N)c1ccc(F)c(Br)c1 ZINC000590194051 565180112 /nfs/dbraw/zinc/18/01/12/565180112.db2.gz YDIRANCXEMUZFP-LBPRGKRZSA-N 0 1 381.249 2.895 20 30 GFEDMN Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NC[C@@]1(N(C)C)CCSC1 ZINC000594758593 565415618 /nfs/dbraw/zinc/41/56/18/565415618.db2.gz DXQKAZRXDAATOC-KRWDZBQOSA-N 0 1 395.575 2.797 20 30 GFEDMN CC(C)(C#N)C[C@@H](O)CNCc1c(Br)cncc1Br ZINC000598728171 565637107 /nfs/dbraw/zinc/63/71/07/565637107.db2.gz OGNZVOXJURHKTQ-SECBINFHSA-N 0 1 391.107 2.997 20 30 GFEDMN C=CCn1c(-c2cc(Br)cn2C)nnc1N1CCN(CC)[C@@H](C)C1 ZINC000669805420 565703392 /nfs/dbraw/zinc/70/33/92/565703392.db2.gz OYZAFLKQYBSATR-ZDUSSCGKSA-N 0 1 393.333 2.763 20 30 GFEDMN CN(C(=O)c1[nH]nc2ccc(I)cc21)[C@@H]1CCC[C@@H]1C#N ZINC000601805599 565804619 /nfs/dbraw/zinc/80/46/19/565804619.db2.gz FQHGRJLWYQRHEL-NOZJJQNGSA-N 0 1 394.216 2.932 20 30 GFEDMN C[C@@H]1CN(C[C@@H]2CCCN2c2cc(C#N)c(Br)cn2)C[C@H](C)O1 ZINC000603346289 565898708 /nfs/dbraw/zinc/89/87/08/565898708.db2.gz ACZLCQWGCVALAZ-GUTXKFCHSA-N 0 1 379.302 2.794 20 30 GFEDMN N#Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCSCC2)cn1 ZINC000604571362 565932326 /nfs/dbraw/zinc/93/23/26/565932326.db2.gz KMNPQULTOKLOGS-UHFFFAOYSA-N 0 1 394.909 2.961 20 30 GFEDMN O=S(=O)(c1cc(O)cc(F)c1)N1C[C@H](C(F)(F)F)[C@@H](C(F)(F)F)C1 ZINC000632053708 565994682 /nfs/dbraw/zinc/99/46/82/565994682.db2.gz ZNYHVLCOUYUOPB-UWVGGRQHSA-N 0 1 381.269 2.893 20 30 GFEDMN Cn1cc(C#N)c(=NC(=O)NCC(C)(C)c2cccc(Br)c2)[nH]1 ZINC000610561126 566087922 /nfs/dbraw/zinc/08/79/22/566087922.db2.gz PKBIAJSHNZQDCV-UHFFFAOYSA-N 0 1 376.258 2.575 20 30 GFEDMN Cn1cc(C#N)c(=NC(=O)N2CC=C(c3cccc(Br)c3)CC2)[nH]1 ZINC000613052483 566183582 /nfs/dbraw/zinc/18/35/82/566183582.db2.gz SCOQMQROQFRFMF-UHFFFAOYSA-N 0 1 386.253 2.797 20 30 GFEDMN CCN(CC)[C@@H](C(=O)Nc1ccc(-c2nn[nH]n2)c(C#N)c1)c1ccccc1 ZINC000736535485 598927891 /nfs/dbraw/zinc/92/78/91/598927891.db2.gz XPGLKTXXGITUOR-GOSISDBHSA-N 0 1 375.436 2.760 20 30 GFEDMN Cc1c(C)n(-c2ccccc2)c(NC(=O)C[NH+]2CCC(C(=O)[O-])CC2)c1C#N ZINC000740029921 596919618 /nfs/dbraw/zinc/91/96/18/596919618.db2.gz FMRQJQVFZDXNMV-UHFFFAOYSA-N 0 1 380.448 2.701 20 30 GFEDMN CC(C)[N@@H+]1CC[C@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])[C@H]1c1ccc(F)c(F)c1 ZINC000820024903 597662771 /nfs/dbraw/zinc/66/27/71/597662771.db2.gz GSAWPWHQFCBHNI-KVSKMBFKSA-N 0 1 379.407 2.609 20 30 GFEDMN CC(C)[N@H+]1CC[C@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])[C@H]1c1ccc(F)c(F)c1 ZINC000820024903 597662773 /nfs/dbraw/zinc/66/27/73/597662773.db2.gz GSAWPWHQFCBHNI-KVSKMBFKSA-N 0 1 379.407 2.609 20 30 GFEDMN CC(C)(C)c1nc(-c2nn[nH]n2)c(N=NCc2cnn(-c3ccc(F)cc3)c2)o1 ZINC000735657141 598580387 /nfs/dbraw/zinc/58/03/87/598580387.db2.gz PHAOLNPUHFRKRW-UHFFFAOYSA-N 0 1 395.402 2.923 20 30 GFEDMN CCCCOCC(=O)C(C#N)c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000736461151 599339720 /nfs/dbraw/zinc/33/97/20/599339720.db2.gz SVCIIISIUZYDMX-CQSZACIVSA-N 0 1 382.449 2.983 20 30 GFEDMN Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)[O-])c3ccc(C#N)cc3)CC2)cc1F ZINC000738507648 600565489 /nfs/dbraw/zinc/56/54/89/600565489.db2.gz JYNXORFQOWERIT-IBGZPJMESA-N 0 1 381.407 2.590 20 30 GFEDMN Cc1cccc(N(CCC#N)C(=O)C[N@@H+](CCC(=O)[O-])C2CCOCC2)c1C ZINC000832970983 600858873 /nfs/dbraw/zinc/85/88/73/600858873.db2.gz FDMKTQFYGHMPSR-UHFFFAOYSA-N 0 1 387.480 2.506 20 30 GFEDMN N#Cc1c(NC(=O)CC[N@@H+]2CCSC[C@@H]2CC(=O)[O-])sc2c1CCCC2 ZINC000833067969 601017079 /nfs/dbraw/zinc/01/70/79/601017079.db2.gz KJVYIGBOFRFPHD-LBPRGKRZSA-N 0 1 393.534 2.719 20 30 GFEDMN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[N@H+]2C[C@H](C(=O)[O-])[C@H](C)C2)c1C#N ZINC000832849586 601524533 /nfs/dbraw/zinc/52/45/33/601524533.db2.gz KKRDZPMUKOZDMI-XIKOKIGWSA-N 0 1 398.438 2.696 20 30 GFEDMN 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379.284 2.899 20 30 GFEDMN COc1cccc(S(C)(=O)=O)c1NN=Cc1cncc(Br)c1 ZINC000767391870 656201389 /nfs/dbraw/zinc/20/13/89/656201389.db2.gz IOQOFTMFKJGWOT-UHFFFAOYSA-N 0 1 384.255 2.702 20 30 GFEDMN N#CCn1cc(NS(=O)(=O)c2c(Cl)cc(F)cc2Br)cn1 ZINC000768042043 656231258 /nfs/dbraw/zinc/23/12/58/656231258.db2.gz XNOLEMGJBDRXCZ-UHFFFAOYSA-N 0 1 393.625 2.762 20 30 GFEDMN N#C[C@H]1CNC[C@H]1NC(=O)Nc1ccc(OC(F)(F)F)cc1Br ZINC000841162989 661240716 /nfs/dbraw/zinc/24/07/16/661240716.db2.gz QFJPONTUEDXBCY-WRWORJQWSA-N 0 1 393.163 2.581 20 30 GFEDMN CSCCNC(=S)NN=C(C)c1cc(Br)c(F)cc1O ZINC000769604959 656282054 /nfs/dbraw/zinc/28/20/54/656282054.db2.gz MUPWIVSBUPSGRL-UHFFFAOYSA-N 0 1 380.308 2.845 20 30 GFEDMN CC(C)Cc1ncc(C=NNc2ccc(S(=O)(=O)NC3CC3)cn2)s1 ZINC000772839587 656391463 /nfs/dbraw/zinc/39/14/63/656391463.db2.gz AAZAVQUVDMJRDK-UHFFFAOYSA-N 0 1 379.511 2.623 20 30 GFEDMN CC(=NNc1ccccc1S(N)(=O)=O)c1cc(Br)cc(C)c1O ZINC000773121403 656400339 /nfs/dbraw/zinc/40/03/39/656400339.db2.gz 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N#CC(C(=O)CCCCOc1ccc(Br)cc1)C(=O)NC1CC1 ZINC000108938054 655139314 /nfs/dbraw/zinc/13/93/14/655139314.db2.gz BOXOCEJDLNHGEA-HNNXBMFYSA-N 0 1 379.254 2.986 20 30 GFEDMN CN1CCC[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H]1c1cccs1 ZINC000173322606 655168117 /nfs/dbraw/zinc/16/81/17/655168117.db2.gz OPIIFMSNSLOANP-MAUKXSAKSA-N 0 1 375.519 2.981 20 30 GFEDMN CN(C)CCN(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)CCCC#N ZINC000111334358 655168942 /nfs/dbraw/zinc/16/89/42/655168942.db2.gz SHQPFEGOEYUPSR-UHFFFAOYSA-N 0 1 377.432 2.703 20 30 GFEDMN CS(=O)(=O)c1cc(C(=O)C(C#N)C(=O)Nc2ccc(Cl)cc2)cs1 ZINC000179423265 655313441 /nfs/dbraw/zinc/31/34/41/655313441.db2.gz QBZZQIFWGZLRMN-LBPRGKRZSA-N 0 1 382.850 2.766 20 30 GFEDMN CS(=O)(=O)c1cc(C(=O)[C@H](C#N)C(=O)Nc2ccc(Cl)cc2)cs1 ZINC000179423265 655313442 /nfs/dbraw/zinc/31/34/42/655313442.db2.gz QBZZQIFWGZLRMN-LBPRGKRZSA-N 0 1 382.850 2.766 20 30 GFEDMN CO[C@@H](CNCCS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)cc1 ZINC000578881970 655488471 /nfs/dbraw/zinc/48/84/71/655488471.db2.gz 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C=C(C)CN(CC)[C@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000155135134 551492279 /nfs/dbraw/zinc/49/22/79/551492279.db2.gz ZBKGNFFOGWWJAU-CYBMUJFWSA-N 0 1 387.933 2.815 20 30 GFEDMN C[C@@H](NCCNC(=O)C1N=CC=CC1=O)c1cc(Br)ccc1F ZINC000180872929 552238487 /nfs/dbraw/zinc/23/84/87/552238487.db2.gz HPUSENMWJJGCAD-JRELAMLQSA-N 0 1 382.233 2.765 20 30 GFEDMN C=C(C)CN(C)C(=O)c1c[nH]c2ccc(I)cc2c1=O ZINC000183043852 552299306 /nfs/dbraw/zinc/29/93/06/552299306.db2.gz RRMUTBKCZLFJEN-UHFFFAOYSA-N 0 1 382.201 2.781 20 30 GFEDMN Cc1cc(C#N)ccc1CN1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000186161477 552380574 /nfs/dbraw/zinc/38/05/74/552380574.db2.gz LPKGVWHXAXSTJI-UHFFFAOYSA-N 0 1 375.519 2.871 20 30 GFEDMN CS(=O)(=O)CCc1ccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)cc1 ZINC000187033855 552404873 /nfs/dbraw/zinc/40/48/73/552404873.db2.gz HEEODACUYAVYJW-UHFFFAOYSA-N 0 1 398.893 2.600 20 30 GFEDMN CN1CCC2(CCCN2S(=O)(=O)c2cc(Br)cc(C#N)c2)CC1 ZINC000371311246 563272600 /nfs/dbraw/zinc/27/26/00/563272600.db2.gz 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CC(=NNC1=N[C@H]2CCCC[C@@H]2N1)c1ccc(I)cc1 ZINC000753937290 655861154 /nfs/dbraw/zinc/86/11/54/655861154.db2.gz ZTAZPURGAUHFKL-KBPBESRZSA-N 0 1 382.249 2.875 20 30 GFEDMN CC(N=Nc1ccc(S(N)(=O)=O)cc1)c1nc2ccc(Cl)cc2n1C ZINC000760218720 655972902 /nfs/dbraw/zinc/97/29/02/655972902.db2.gz PTRAFVCYJPYHCQ-UHFFFAOYSA-N 0 1 377.857 2.710 20 30 GFEDMN C#CCCN1CCC(NS(=O)(=O)/C=C\c2ccccc2Br)CC1 ZINC000840952087 661218550 /nfs/dbraw/zinc/21/85/50/661218550.db2.gz RCNPZFHNHPTSRG-UVTDQMKNSA-N 0 1 397.338 2.827 20 30 GFEDMN COc1cccc(S(C)(=O)=O)c1NN=Cc1cc(-n2ccnc2)cs1 ZINC000767393394 656201414 /nfs/dbraw/zinc/20/14/14/656201414.db2.gz JQEULTMUCKOKAN-UHFFFAOYSA-N 0 1 376.463 2.792 20 30 GFEDMN N#C[C@@H]1CNC[C@H]1NC(=O)Nc1ccc(OC(F)(F)F)c(Br)c1 ZINC000841223859 661245597 /nfs/dbraw/zinc/24/55/97/661245597.db2.gz ZVDGLZMMYYXCCA-GMSGAONNSA-N 0 1 393.163 2.581 20 30 GFEDMN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1CN=Nc1cc(Cl)ccn1 ZINC000777907137 656841180 /nfs/dbraw/zinc/84/11/80/656841180.db2.gz 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ZINC000816012090 660140305 /nfs/dbraw/zinc/14/03/05/660140305.db2.gz HKBMNLVFPUUBIG-UHFFFAOYSA-N 0 1 375.226 2.895 20 30 GFEDMN Cc1cc(C(=O)N[C@@H]2CNC[C@@H]2C#N)c(C)n1-c1ccc(Br)cc1 ZINC000843464046 661382423 /nfs/dbraw/zinc/38/24/23/661382423.db2.gz ZKSBRHJIZSVBEX-SUMWQHHRSA-N 0 1 387.281 2.698 20 30 GFEDMN C#CCOc1ccc(Br)cc1CNCc1n[nH]c([C@H]2CCCO2)n1 ZINC000848563018 661665472 /nfs/dbraw/zinc/66/54/72/661665472.db2.gz PRWIEFORIMXHSO-OAHLLOKOSA-N 0 1 391.269 2.721 20 30 GFEDMN C#CCOc1ccc(Br)cc1CNC[C@@H]1CN(C2CC2)C(=O)O1 ZINC000848577607 661665975 /nfs/dbraw/zinc/66/59/75/661665975.db2.gz HPIYDFNTFUUPRM-OAHLLOKOSA-N 0 1 379.254 2.534 20 30 GFEDMN CCCCCCCNS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)CC ZINC000859246671 662147504 /nfs/dbraw/zinc/14/75/04/662147504.db2.gz HTGRDPAIBHNKBE-UHFFFAOYSA-N 0 1 392.543 2.706 20 30 GFEDMN Cn1nc(Br)nc1C=NN=c1nc[nH]c2sc3c(c21)CCC3 ZINC000863069404 662311353 /nfs/dbraw/zinc/31/13/53/662311353.db2.gz ZIOZAHRWYBFJEK-UHFFFAOYSA-N 0 1 378.259 2.517 20 30 GFEDMN N#Cc1ccc2c(c1)CCN[C@H]2C(=O)NCc1cc(Br)cs1 ZINC000867952026 662589024 /nfs/dbraw/zinc/58/90/24/662589024.db2.gz TZXPQWHRLRPKMK-OAHLLOKOSA-N 0 1 376.279 2.885 20 30 GFEDMN O[C@H](CNCc1cc2c(cc1OC(F)F)OCO2)C(F)(F)C(F)(F)F ZINC000883366901 663053912 /nfs/dbraw/zinc/05/39/12/663053912.db2.gz BVYOHBNXODGSDC-SNVBAGLBSA-N 0 1 379.228 2.665 20 30 GFEDMN Oc1c(F)cc(Br)cc1C=NN1C(=S)N=NC1[C@@H]1CCCO1 ZINC000884403224 663070182 /nfs/dbraw/zinc/07/01/82/663070182.db2.gz XSOBDCPHSTVPBB-JTQLQIEISA-N 0 1 387.234 2.908 20 30 GFEDMN CN(C(=O)NCc1nc(C#N)cs1)C1CCN(CCC(F)(F)F)CC1 ZINC000897273888 663597771 /nfs/dbraw/zinc/59/77/71/663597771.db2.gz YMRIFVJTPNBEAN-UHFFFAOYSA-N 0 1 375.420 2.573 20 30 GFEDMN CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)Cc1csc(C#N)c1 ZINC000914253818 664390945 /nfs/dbraw/zinc/39/09/45/664390945.db2.gz PKASZCSFYPKOBE-QGZVFWFLSA-N 0 1 375.519 2.656 20 30 GFEDMN CN(C)c1ccc(CN=Nc2ccc(S(=O)(=O)NC(C)(C)C)cn2)s1 ZINC000914700908 664414198 /nfs/dbraw/zinc/41/41/98/664414198.db2.gz QQNZRKIPVLGVCA-UHFFFAOYSA-N 0 1 381.527 2.732 20 30 GFEDMN O=S(=O)(c1ccc(NN=Cc2cc(Cl)ccc2O)nc1)N1CCCC1 ZINC000914698544 664414224 /nfs/dbraw/zinc/41/42/24/664414224.db2.gz HMVDDXWTPGWBNC-UHFFFAOYSA-N 0 1 380.857 2.671 20 30 GFEDMN Cc1cc(C)n(C2N=NC(=S)N2N=Cc2cccc(Br)c2O)n1 ZINC000915957195 664445152 /nfs/dbraw/zinc/44/51/52/664445152.db2.gz GWIPOBZDTYAQMU-UHFFFAOYSA-N 0 1 393.270 2.720 20 30 GFEDMN C#CCN1CCC(NC(=O)C2(c3cc(F)cc(Br)c3)CC2)CC1 ZINC000928653633 664736433 /nfs/dbraw/zinc/73/64/33/664736433.db2.gz TWZCNSMFWWOTFY-UHFFFAOYSA-N 0 1 379.273 2.834 20 30 GFEDMN C#CCN1CCC(NC(=O)C2(Cc3ccccc3Br)CC2)CC1 ZINC000928651325 664736456 /nfs/dbraw/zinc/73/64/56/664736456.db2.gz SHAYRCGISFBYON-UHFFFAOYSA-N 0 1 375.310 2.986 20 30 GFEDMN N#CCc1cnc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)c(Cl)c1 ZINC001164877598 721171722 /nfs/dbraw/zinc/17/17/22/721171722.db2.gz OXXKEBKJMKZCRL-QZTJIDSGSA-N 0 1 383.883 2.676 20 30 GFEDMN Cn1cc(CN2CC[C@@H]3CN(c4nc(C#N)c(Cl)cc4Cl)C[C@@H]3C2)cn1 ZINC001164759768 721231685 /nfs/dbraw/zinc/23/16/85/721231685.db2.gz BPBOTAVWWCCIEO-KGLIPLIRSA-N 0 1 391.306 2.952 20 30 GFEDMN N#Cc1cc(C#N)c(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1Cl ZINC001164902552 721532204 /nfs/dbraw/zinc/53/22/04/721532204.db2.gz AIADZMSGYFBNQL-SJLPKXTDSA-N 0 1 397.841 2.959 20 30 GFEDMN Cc1nc(C#N)cnc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164906467 721719329 /nfs/dbraw/zinc/71/93/29/721719329.db2.gz MDERGNBQPGBVQR-LJQANCHMSA-N 0 1 384.434 2.789 20 30 GFEDMN N#Cc1ncc(Cl)nc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164961220 722053954 /nfs/dbraw/zinc/05/39/54/722053954.db2.gz WIPFAFKZPHSCGM-UHFFFAOYSA-N 0 1 398.898 2.516 20 30 GFEDMN N#Cc1c(NC(=O)c2ccc(I)c(O)c2)n[nH]c1C1CC1 ZINC000516887268 532396557 /nfs/dbraw/zinc/39/65/57/532396557.db2.gz UJLHWZUUUZQLGV-UHFFFAOYSA-N 0 1 394.172 2.721 20 30 GFEDMN C=CCNC(=O)NC(=O)[C@@H](C)N[C@@H](C)c1ccc(OC)c(Br)c1 ZINC000124805836 551318082 /nfs/dbraw/zinc/31/80/82/551318082.db2.gz VYYFRKFSLQPTIB-WDEREUQCSA-N 0 1 384.274 2.509 20 30 GFEDMN CC[C@@H]([NH2+]CCNC(=O)C1N=CC=CC1=O)c1cc(Br)ccc1[O-] ZINC000156585413 551525401 /nfs/dbraw/zinc/52/54/01/551525401.db2.gz KFTXADWEYSNPRU-VLUKHXRESA-N 0 1 394.269 2.722 20 30 GFEDMN N#Cc1cc(NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])ncc1Br ZINC000183398417 552307857 /nfs/dbraw/zinc/30/78/57/552307857.db2.gz FVECPBNGEJGQOP-UHFFFAOYSA-N 0 1 397.210 2.566 20 30 GFEDMN C=C(C)CS(=O)(=O)N(CCN(C)C)Cc1ccc(Br)cc1 ZINC000189548141 552474205 /nfs/dbraw/zinc/47/42/05/552474205.db2.gz CFBBFZOEUNIAEK-UHFFFAOYSA-N 0 1 375.332 2.719 20 30 GFEDMN Cn1cc(CNCc2ccc(Br)cc2N2CCOCC2)cc1C#N ZINC000191366410 552526622 /nfs/dbraw/zinc/52/66/22/552526622.db2.gz HFWXEOVBXUPBAU-UHFFFAOYSA-N 0 1 389.297 2.786 20 30 GFEDMN O=[N+]([O-])c1ccc(S(=O)(=O)NCC(F)(F)C(F)F)c(C(F)(F)F)c1 ZINC000192131490 552552339 /nfs/dbraw/zinc/55/23/39/552552339.db2.gz ADJZHVQDDAPVNG-UHFFFAOYSA-N 0 1 384.229 2.792 20 30 GFEDMN CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)c1ccccc1 ZINC000193982977 553008811 /nfs/dbraw/zinc/00/88/11/553008811.db2.gz DJZYATSWLCLVHV-MRXNPFEDSA-N 0 1 378.837 2.794 20 30 GFEDMN CN1CCC[C@H](CNS(=O)(=O)c2ccccc2C#N)[C@H]1c1cccs1 ZINC000246075710 553101809 /nfs/dbraw/zinc/10/18/09/553101809.db2.gz FPCKKYYSIUTRNM-QAPCUYQASA-N 0 1 375.519 2.981 20 30 GFEDMN Cc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)cc1I ZINC000312574418 563437083 /nfs/dbraw/zinc/43/70/83/563437083.db2.gz LYILFTGGTQFLPY-UHFFFAOYSA-N 0 1 399.213 2.667 20 30 GFEDMN N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3s[n-]c(=O)c3Cl)CC2)cc1 ZINC000283075510 563434460 /nfs/dbraw/zinc/43/44/60/563434460.db2.gz VFVZQCKGKJQZQY-UHFFFAOYSA-N 0 1 376.869 2.722 20 30 GFEDMN N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3s[n-]c(=O)c3Cl)CC2)cc1 ZINC000283075510 563434464 /nfs/dbraw/zinc/43/44/64/563434464.db2.gz VFVZQCKGKJQZQY-UHFFFAOYSA-N 0 1 376.869 2.722 20 30 GFEDMN N#Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1F ZINC000427126613 563460753 /nfs/dbraw/zinc/46/07/53/563460753.db2.gz PYAZZELZIMCHSJ-UHFFFAOYSA-N 0 1 377.788 2.732 20 30 GFEDMN CC1=CCN(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)CC1 ZINC000329086015 563472557 /nfs/dbraw/zinc/47/25/57/563472557.db2.gz GOQIUMGYSKYCLP-HNNXBMFYSA-N 0 1 383.539 2.510 20 30 GFEDMN COc1cc(Cl)c(Cl)cc1NC(=O)N1CCN(C[C@@H](C)O)C[C@@H]1C ZINC000330577383 563511705 /nfs/dbraw/zinc/51/17/05/563511705.db2.gz RNFGFXHFKBYNSS-WDEREUQCSA-N 0 1 376.284 2.934 20 30 GFEDMN C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000287499360 563604643 /nfs/dbraw/zinc/60/46/43/563604643.db2.gz HBOFJKHBPQKDLC-NSHDSACASA-N 0 1 380.901 2.695 20 30 GFEDMN N#CCC1(CNC(=O)c2n[nH]c3ccc(I)cc32)CC1 ZINC000435230319 563646237 /nfs/dbraw/zinc/64/62/37/563646237.db2.gz OTCUZXDZMMAIEO-UHFFFAOYSA-N 0 1 380.189 2.591 20 30 GFEDMN N#Cc1c(Br)cccc1OCC(=O)N[C@@H]1CCCc2cn[nH]c21 ZINC000450153670 564219783 /nfs/dbraw/zinc/21/97/83/564219783.db2.gz XCYRYONUNZIDFT-CYBMUJFWSA-N 0 1 375.226 2.616 20 30 GFEDMN CC1(C)Oc2ccsc2[C@@H](NS(=O)(=O)c2cccc(Cl)c2C#N)[C@@H]1O ZINC000567146450 564359418 /nfs/dbraw/zinc/35/94/18/564359418.db2.gz UHMCJEPLNMOFHZ-HIFRSBDPSA-N 0 1 398.893 2.825 20 30 GFEDMN Cn1ncc(-c2nc(-c3nc(-c4cccc(Br)c4)n[nH]3)no2)c1C#N ZINC000567311013 564365936 /nfs/dbraw/zinc/36/59/36/564365936.db2.gz MJDNFUFROUEIKK-UHFFFAOYSA-N 0 1 397.196 2.556 20 30 GFEDMN CC(C)n1cc(C#N)c(=NC(=O)c2cccc(F)c2I)[nH]1 ZINC000567461241 564373065 /nfs/dbraw/zinc/37/30/65/564373065.db2.gz GGZPPOOXHBBUQW-UHFFFAOYSA-N 0 1 398.179 2.754 20 30 GFEDMN C[C@H](NCCNS(=O)(=O)c1cccc(Cl)c1)c1ccc(C#N)cc1F ZINC000512616404 564406733 /nfs/dbraw/zinc/40/67/33/564406733.db2.gz BBAJAHNFNCYFRA-LBPRGKRZSA-N 0 1 381.860 2.980 20 30 GFEDMN C=CCN1CC[C@H](N[C@@](C)(CC(=O)OC)c2ccc(Br)cc2)C1=O ZINC000513138001 564422198 /nfs/dbraw/zinc/42/21/98/564422198.db2.gz CXSOYGJNMINNQO-YJBOKZPZSA-N 0 1 395.297 2.604 20 30 GFEDMN N#Cc1ccnc(N2CCN(Cc3nc4ccc(Br)cc4[nH]3)CC2)c1 ZINC000480526599 564476702 /nfs/dbraw/zinc/47/67/02/564476702.db2.gz VSMIIWLCDGCLFY-UHFFFAOYSA-N 0 1 397.280 2.914 20 30 GFEDMN CCn1c(SCC(=O)Nc2ccccc2SC[C@H](C)C#N)n[nH]c1=O ZINC000518654544 564558957 /nfs/dbraw/zinc/55/89/57/564558957.db2.gz GCYFLWDKKGWVOA-LLVKDONJSA-N 0 1 377.495 2.986 20 30 GFEDMN C=C[C@](C)(O)CC(=O)Nc1cc(Br)ccc1N1CCN(C)C[C@H]1C ZINC000456361907 564602725 /nfs/dbraw/zinc/60/27/25/564602725.db2.gz DBUUEUFWCRKJBI-ACJLOTCBSA-N 0 1 396.329 2.855 20 30 GFEDMN N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@@H](c1nccs1)C(F)(F)F ZINC000549914478 564608978 /nfs/dbraw/zinc/60/89/78/564608978.db2.gz FXOYYOYQVVLRII-JTQLQIEISA-N 0 1 392.340 2.505 20 30 GFEDMN C=CCC[C@H](NC(=O)c1cc(Br)cc2nc[nH]c21)C(=O)OCC ZINC000456608229 564620615 /nfs/dbraw/zinc/62/06/15/564620615.db2.gz NHPYQWPMUQGZPG-LBPRGKRZSA-N 0 1 380.242 2.953 20 30 GFEDMN C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@@H]1C[C@@H](C)N(C2CC2)C1 ZINC000573959021 564661749 /nfs/dbraw/zinc/66/17/49/564661749.db2.gz FLBMEOAIPZKFRD-CHWSQXEVSA-N 0 1 381.929 2.658 20 30 GFEDMN C[C@H](N[C@@H](c1cncc(Br)c1)C1CC1)C(=O)NC1(C#N)CCC1 ZINC000551718342 564661712 /nfs/dbraw/zinc/66/17/12/564661712.db2.gz YPIWJRSQNZLZPK-XHDPSFHLSA-N 0 1 377.286 2.836 20 30 GFEDMN CC(C)(CC#N)CNC(=O)c1n[nH]c2ccc(I)cc21 ZINC000457993378 564683629 /nfs/dbraw/zinc/68/36/29/564683629.db2.gz MNPFRWONQPTWRH-UHFFFAOYSA-N 0 1 382.205 2.837 20 30 GFEDMN C[C@H]1CN(CC(C)(C)O)CCN1C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000487965076 564700639 /nfs/dbraw/zinc/70/06/39/564700639.db2.gz DFNXTAVIQATLRL-LBPRGKRZSA-N 0 1 395.301 2.630 20 30 GFEDMN N#CC1(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)CCC1 ZINC000527368562 564741974 /nfs/dbraw/zinc/74/19/74/564741974.db2.gz YVSFQKYLJUCXSP-UHFFFAOYSA-N 0 1 392.282 2.889 20 30 GFEDMN CS(=O)(=O)c1ccc(CNC2(c3ccc(C#N)cc3)CCOCC2)s1 ZINC000527808333 564761573 /nfs/dbraw/zinc/76/15/73/564761573.db2.gz GMSYDLOENUGZLL-UHFFFAOYSA-N 0 1 376.503 2.819 20 30 GFEDMN C[C@@H](NS(=O)(=O)c1c(F)cc(C#N)cc1F)[C@@H]1OCCc2sccc21 ZINC000490501093 564774246 /nfs/dbraw/zinc/77/42/46/564774246.db2.gz PRYCBTCLYTUCAJ-PSLIRLAXSA-N 0 1 384.429 2.879 20 30 GFEDMN COC(=O)c1cc(Br)cc(C(=O)N=c2[nH]n(C(C)C)cc2C#N)c1 ZINC000464097314 564895948 /nfs/dbraw/zinc/89/59/48/564895948.db2.gz GMDJYBLBVMLISO-UHFFFAOYSA-N 0 1 391.225 2.559 20 30 GFEDMN C[C@@](C#N)(NC(=O)CN[C@H](c1cncc(Br)c1)C1CC1)C1CC1 ZINC000560207883 564953458 /nfs/dbraw/zinc/95/34/58/564953458.db2.gz SYRMHLCIWRGUKE-IRXDYDNUSA-N 0 1 377.286 2.693 20 30 GFEDMN N#Cc1cc(Br)ccc1C(=O)N1CCCN(C[C@@H]2CCCO2)CC1 ZINC000590626219 565195033 /nfs/dbraw/zinc/19/50/33/565195033.db2.gz DGEQGTSBMKMWRL-INIZCTEOSA-N 0 1 392.297 2.648 20 30 GFEDMN N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CCCC2(F)F)cc1Br ZINC000590757479 565201913 /nfs/dbraw/zinc/20/19/13/565201913.db2.gz IMRNXRPXFWZQSI-LLVKDONJSA-N 0 1 383.189 2.926 20 30 GFEDMN Cc1c(C#N)c(=NC(=O)[C@H](C)Cc2ccc(F)c(Br)c2)[nH]n1C ZINC000592653034 565287235 /nfs/dbraw/zinc/28/72/35/565287235.db2.gz JYDGTDXOOZMKPY-SECBINFHSA-N 0 1 379.233 2.741 20 30 GFEDMN N#Cc1c(Br)cccc1S(=O)(=O)N[C@H]1CCCN2CCCC[C@@H]12 ZINC000594484517 565394532 /nfs/dbraw/zinc/39/45/32/565394532.db2.gz ULHFKTDFCMMAKM-GJZGRUSLSA-N 0 1 398.326 2.616 20 30 GFEDMN C=CCN(C(=O)c1[nH]nc2ccc(I)cc21)[C@@H](C)COC ZINC000597952588 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394.475 2.760 20 30 GFEDMN Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](CCC(=O)[O-])C(C)C)c1C#N ZINC000738252388 600395061 /nfs/dbraw/zinc/39/50/61/600395061.db2.gz AXWZIAXUTLNPNH-UHFFFAOYSA-N 0 1 386.452 2.742 20 30 GFEDMN N#Cc1ccc([C@H](C(=O)[O-])[N@H+]2CCc3c(cccc3N3CCOC3=O)C2)cc1 ZINC000833071800 601026466 /nfs/dbraw/zinc/02/64/66/601026466.db2.gz LFUSXZPSXKMALD-LJQANCHMSA-N 0 1 377.400 2.699 20 30 GFEDMN C[N@@H+]([C@H](C(=O)[O-])c1cccc(C#N)c1)[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 ZINC000830656143 601315177 /nfs/dbraw/zinc/31/51/77/601315177.db2.gz ZBHKFIUSWOQCAP-MJGOQNOKSA-N 0 1 395.463 2.541 20 30 GFEDMN N#Cc1ccccc1N1CCC[N@H+](Cn2nc(C(=O)[O-])c3ccccc32)CC1 ZINC000833075586 601399317 /nfs/dbraw/zinc/39/93/17/601399317.db2.gz UCRKTZNOUXXACP-UHFFFAOYSA-N 0 1 375.432 2.776 20 30 GFEDMN Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)[N@H+]2CC[C@H](NC(=O)[O-])[C@@H](C)C2)c1 ZINC000740067423 602770285 /nfs/dbraw/zinc/77/02/85/602770285.db2.gz RASICCDSJSKXGL-LNLFQRSKSA-N 0 1 386.496 2.917 20 30 GFEDMN 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GFEDMN C=CCOc1c(Br)cc(CN2CC[C@](C)(C(N)=O)C2)cc1OC ZINC000280259836 563329363 /nfs/dbraw/zinc/32/93/63/563329363.db2.gz LUAYNUOTTSBYEA-KRWDZBQOSA-N 0 1 383.286 2.720 20 30 GFEDMN O=C(NCCc1cccs1)C1CCN(CC2CCS(=O)(=O)CC2)CC1 ZINC000329205509 563474689 /nfs/dbraw/zinc/47/46/89/563474689.db2.gz XAAAPVKSSQPNRK-UHFFFAOYSA-N 0 1 384.567 2.784 20 30 GFEDMN CN1CCO[C@@H]2CCN(c3c(C#N)cnc4c(Br)cccc43)C[C@H]21 ZINC000284966678 563497385 /nfs/dbraw/zinc/49/73/85/563497385.db2.gz KKVUVAULIIXISC-HZPDHXFCSA-N 0 1 387.281 2.778 20 30 GFEDMN CC[C@H]1CN(C(=O)Nc2ccc(Br)c(F)c2)CCN1C[C@@H](C)O ZINC000330660721 563515965 /nfs/dbraw/zinc/51/59/65/563515965.db2.gz UXJGLNDUGSRYBA-YPMHNXCESA-N 0 1 388.281 2.911 20 30 GFEDMN C=CCNC(=O)c1ccc(NS(=O)(=O)c2cncc(Br)c2)cc1 ZINC000390880465 563523870 /nfs/dbraw/zinc/52/38/70/563523870.db2.gz SRWSZVFZAYUQPU-UHFFFAOYSA-N 0 1 396.266 2.561 20 30 GFEDMN N#Cc1ccc(Br)cc1S(=O)(=O)N1CC[C@H](N2CCCCC2)C1 ZINC000416389312 563822025 /nfs/dbraw/zinc/82/20/25/563822025.db2.gz 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GFEDMN Cc1ccc(NS(C)(=O)=O)c(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1 ZINC000460835377 564782219 /nfs/dbraw/zinc/78/22/19/564782219.db2.gz KKUPIOTXAPTRBG-UHFFFAOYSA-N 0 1 399.881 2.692 20 30 GFEDMN C[C@@H]1C[C@]1(NCCS(=O)(=O)c1ccc(C#N)cn1)c1ccc(Cl)cc1 ZINC000581749151 564817101 /nfs/dbraw/zinc/81/71/01/564817101.db2.gz HOYWHHCJYHGKFQ-FZKQIMNGSA-N 0 1 375.881 2.905 20 30 GFEDMN C=C[C@H](CO)N[C@@H](C)C(=O)Nc1ccc(Br)cc1Br ZINC000662166673 565353212 /nfs/dbraw/zinc/35/32/12/565353212.db2.gz CLJJYMYSIVKOGO-WCBMZHEXSA-N 0 1 392.091 2.675 20 30 GFEDMN CN(CCN1CCCCC1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000593667242 565354783 /nfs/dbraw/zinc/35/47/83/565354783.db2.gz XNUOGHNMTCAIFB-UHFFFAOYSA-N 0 1 375.416 2.683 20 30 GFEDMN CC(C)(C)N1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000594801880 565422576 /nfs/dbraw/zinc/42/25/76/565422576.db2.gz UOYMOOADPICPCM-CYBMUJFWSA-N 0 1 375.416 2.728 20 30 GFEDMN COc1ccc(Br)cc1CNC[C@@H](O)COc1ccccc1C#N ZINC000600723630 565746927 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N#Cc1ccc([C@H](NCCc2cc(Br)ccc2F)C(N)=O)cc1 ZINC000115598431 655240451 /nfs/dbraw/zinc/24/04/51/655240451.db2.gz CGQHWNOQKSMKFV-INIZCTEOSA-N 0 1 376.229 2.819 20 30 GFEDMN O=C(NCCN[C@H]1CCc2c1c(Br)ccc2F)C1N=CC=CC1=O ZINC000255070509 655436862 /nfs/dbraw/zinc/43/68/62/655436862.db2.gz GDDAQQFUNAXBBV-CMTMBAJVSA-N 0 1 394.244 2.692 20 30 GFEDMN CN(CCc1ccccc1)[C@H]1CCN(S(=O)(=O)c2ccc(C#N)s2)C1 ZINC000577963664 655470455 /nfs/dbraw/zinc/47/04/55/655470455.db2.gz JSWOJRJXWXSBRI-INIZCTEOSA-N 0 1 375.519 2.557 20 30 GFEDMN CC[S@](=O)c1ccccc1C(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1 ZINC000840195284 661145679 /nfs/dbraw/zinc/14/56/79/661145679.db2.gz BFTXFRRHBJVQQM-CANCMXDXSA-N 0 1 376.459 2.612 20 30 GFEDMN CC[S@](=O)c1ccccc1C(=O)OCC(=O)C(C#N)c1nc(C)cs1 ZINC000840195284 661145681 /nfs/dbraw/zinc/14/56/81/661145681.db2.gz BFTXFRRHBJVQQM-CANCMXDXSA-N 0 1 376.459 2.612 20 30 GFEDMN C[NH+](C)Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)o2)cc1Br ZINC000579757887 655503714 /nfs/dbraw/zinc/50/37/14/655503714.db2.gz LMVHVDJTGUYJJD-UHFFFAOYSA-N 0 1 384.255 2.776 20 30 GFEDMN Cc1cccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c1C#N ZINC000749756609 655807305 /nfs/dbraw/zinc/80/73/05/655807305.db2.gz XELSKZDPWCPLOW-UHFFFAOYSA-N 0 1 399.881 2.692 20 30 GFEDMN N#Cc1cc(F)c(S(=O)(=O)NC[C@H](O)c2c(F)cccc2Cl)c(F)c1 ZINC000751441543 655827772 /nfs/dbraw/zinc/82/77/72/655827772.db2.gz PPNCXVXJIBMXPH-ZDUSSCGKSA-N 0 1 390.770 2.641 20 30 GFEDMN Brc1cn2ccnc2c(=NN=Cc2n[nH]nc2-c2ccccc2)[nH]1 ZINC000755758454 655888696 /nfs/dbraw/zinc/88/86/96/655888696.db2.gz QOVCIRKOBPQXPX-UHFFFAOYSA-N 0 1 383.213 2.723 20 30 GFEDMN COc1cc(C=NNc2ccc(-n3ccnc3)nn2)c(Br)cc1O ZINC000761845187 656022658 /nfs/dbraw/zinc/02/26/58/656022658.db2.gz IIJCWQHQSZUXED-UHFFFAOYSA-N 0 1 389.213 2.585 20 30 GFEDMN C#CCCN1CCC(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1 ZINC000840951936 661217522 /nfs/dbraw/zinc/21/75/22/661217522.db2.gz NYPBWNQSMFTAJQ-UHFFFAOYSA-N 0 1 391.320 2.768 20 30 GFEDMN C#CCN1CCC(C(=O)OCc2ccc(OC)c(OC)c2Br)CC1 ZINC000772115981 656372611 /nfs/dbraw/zinc/37/26/11/656372611.db2.gz LIXMXNOKVQNQFD-UHFFFAOYSA-N 0 1 396.281 2.855 20 30 GFEDMN COCCn1c(=O)cc(O)nc1SCc1ccc(C#N)cc1Br ZINC000778024717 656854734 /nfs/dbraw/zinc/85/47/34/656854734.db2.gz SQTOCWSLXPSHPV-UHFFFAOYSA-N 0 1 396.266 2.522 20 30 GFEDMN COc1cc(C(=O)C(C#N)c2nnc3n2CCCCC3)cnc1Br ZINC000788351029 657700048 /nfs/dbraw/zinc/70/00/48/657700048.db2.gz WUOLTPZDFIIKHU-LLVKDONJSA-N 0 1 390.241 2.661 20 30 GFEDMN Cc1nnc(C)n1N=Cc1ccc(Cl)c(I)c1O ZINC000788704117 657775552 /nfs/dbraw/zinc/77/55/52/657775552.db2.gz MHLPPQRIQZACJT-UHFFFAOYSA-N 0 1 376.585 2.741 20 30 GFEDMN N#CC(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1cnn2c1OCCC2 ZINC000796744302 658936431 /nfs/dbraw/zinc/93/64/31/658936431.db2.gz HXWNXGYWYMGPAK-SNVBAGLBSA-N 0 1 379.203 2.934 20 30 GFEDMN COCc1ncc(C(=O)C(C#N)C(=O)Nc2ccc(OC)c(Cl)c2)s1 ZINC000796793329 658939441 /nfs/dbraw/zinc/93/94/41/658939441.db2.gz NEWUHEJNPXGAIF-SNVBAGLBSA-N 0 1 379.825 2.913 20 30 GFEDMN C[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1)N1CCCCC1 ZINC000800013656 659257090 /nfs/dbraw/zinc/25/70/90/659257090.db2.gz FAGKMRIMYYWCJC-LBPRGKRZSA-N 0 1 375.416 2.730 20 30 GFEDMN C#Cc1cccc(NC(=O)CNS(=O)(=O)c2c(Cl)ccc(F)c2F)c1 ZINC000804959139 659703410 /nfs/dbraw/zinc/70/34/10/659703410.db2.gz AXJGTTKBBWYXPP-UHFFFAOYSA-N 0 1 384.791 2.517 20 30 GFEDMN C#Cc1cncc(C(=O)NCc2n[nH]c(-c3ccc(Br)cc3)n2)c1 ZINC000806753691 659841089 /nfs/dbraw/zinc/84/10/89/659841089.db2.gz YASYUVQAPKACCW-UHFFFAOYSA-N 0 1 382.221 2.541 20 30 GFEDMN C#Cc1cncc(C(=O)NCc2nc(-c3ccc(Br)cc3)n[nH]2)c1 ZINC000806753691 659841090 /nfs/dbraw/zinc/84/10/90/659841090.db2.gz YASYUVQAPKACCW-UHFFFAOYSA-N 0 1 382.221 2.541 20 30 GFEDMN NS(=O)(=O)c1ccc(CN=Nc2cc(Cl)ccn2)cc1Br ZINC000807980892 659872380 /nfs/dbraw/zinc/87/23/80/659872380.db2.gz CIOOGCIKYNTELI-UHFFFAOYSA-N 0 1 389.662 2.591 20 30 GFEDMN C#C[C@H](NC(=O)NCc1n[nH]c(-c2ccc(Br)cc2)n1)C(C)C ZINC000812056752 660019588 /nfs/dbraw/zinc/01/95/88/660019588.db2.gz TYRWBSZWRDKHGF-ZDUSSCGKSA-N 0 1 376.258 2.691 20 30 GFEDMN C#C[C@H](NC(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1)C(C)C ZINC000812056752 660019589 /nfs/dbraw/zinc/01/95/89/660019589.db2.gz TYRWBSZWRDKHGF-ZDUSSCGKSA-N 0 1 376.258 2.691 20 30 GFEDMN N#Cc1ccc(CNS(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])c(F)c1 ZINC000815011172 660101013 /nfs/dbraw/zinc/10/10/13/660101013.db2.gz COBTZWDRUUCYAR-UHFFFAOYSA-N 0 1 387.751 2.877 20 30 GFEDMN COC(CCN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1)OC ZINC000851885567 661843100 /nfs/dbraw/zinc/84/31/00/661843100.db2.gz KPNLSOCLKVZQBA-INIZCTEOSA-N 0 1 382.302 2.640 20 30 GFEDMN C=C(Cl)C[C@H]1NC(=O)N(C[C@@H]2CSCCN2Cc2ccccc2)C1=O ZINC000865306887 662411875 /nfs/dbraw/zinc/41/18/75/662411875.db2.gz KAWZXHVVRFXADQ-HZPDHXFCSA-N 0 1 379.913 2.667 20 30 GFEDMN CCOCCCNC(=O)[C@@H](C#N)C(=O)C(C)=Cc1ccc(Br)o1 ZINC000870132213 662675541 /nfs/dbraw/zinc/67/55/41/662675541.db2.gz CCRNIOAUDCWVMY-FUWURINLSA-N 0 1 383.242 2.697 20 30 GFEDMN Cc1nc(NC(=O)C2CCC(N3CCOCC3)CC2)sc1SCC#N ZINC000900480289 663715374 /nfs/dbraw/zinc/71/53/74/663715374.db2.gz KTNFWCMHXSTLKL-UHFFFAOYSA-N 0 1 380.539 2.897 20 30 GFEDMN CN(C)CC#CCNC(=O)c1c(F)ccc(C(F)(F)F)c1Br ZINC000913524362 664342572 /nfs/dbraw/zinc/34/25/72/664342572.db2.gz KEXPUQLXJITIEF-UHFFFAOYSA-N 0 1 381.167 2.902 20 30 GFEDMN CN(C)CCN(Cc1cccc(F)c1)S(=O)(=O)Cc1csc(C#N)c1 ZINC000913990676 664370760 /nfs/dbraw/zinc/37/07/60/664370760.db2.gz UKTWZIQIQIYFGB-UHFFFAOYSA-N 0 1 381.498 2.652 20 30 GFEDMN COCCCNC(=O)C(C#N)C(=O)CSCc1ccc(Br)cc1 ZINC000916871163 664473252 /nfs/dbraw/zinc/47/32/52/664473252.db2.gz RNXMRFLSDRSGLT-AWEZNQCLSA-N 0 1 399.310 2.544 20 30 GFEDMN N#C[C@H](C(=O)C1=Cc2cc(Br)ccc2OC1)C(=O)N1CCCC1 ZINC000916870640 664473299 /nfs/dbraw/zinc/47/32/99/664473299.db2.gz DAXDSZNEAMKZSK-CQSZACIVSA-N 0 1 375.222 2.556 20 30 GFEDMN Brc1cc(C=NNc2ncnc3nc[nH]c32)cc2c1OCCCO2 ZINC000921258107 664539761 /nfs/dbraw/zinc/53/97/61/664539761.db2.gz KPNNHSXNRMKJBC-UHFFFAOYSA-N 0 1 389.213 2.723 20 30 GFEDMN C#CCN1CCC(NC(=O)N[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1 ZINC000922318328 664594423 /nfs/dbraw/zinc/59/44/23/664594423.db2.gz JXASHJSXLHKAMS-DLBZAZTESA-N 0 1 376.298 2.702 20 30 GFEDMN C#CCN1CCC(NC(=O)c2cc(Br)cc(N3CCCC3)c2)CC1 ZINC000928648681 664736264 /nfs/dbraw/zinc/73/62/64/664736264.db2.gz PWDIFGUCULRKKI-UHFFFAOYSA-N 0 1 390.325 2.877 20 30 GFEDMN CCCc1cc(C#N)c(N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1Cl ZINC001164740447 720715887 /nfs/dbraw/zinc/71/58/87/720715887.db2.gz QLNZOVJKWOCAKX-IAGOWNOFSA-N 0 1 398.898 2.691 20 30 GFEDMN CC(C)N(C)Cc1cnc2n1CCN(c1nc3c(cc1C#N)COCC3)[C@@H]2C ZINC001164856745 721013332 /nfs/dbraw/zinc/01/33/32/721013332.db2.gz BPRPLLXSBAXJQZ-OAHLLOKOSA-N 0 1 380.496 2.644 20 30 GFEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3ccc(C#N)cn3)C2)C1 ZINC001164778818 721330411 /nfs/dbraw/zinc/33/04/11/721330411.db2.gz YOSWHFQBHHYBEN-NRFANRHFSA-N 0 1 381.480 2.677 20 30 GFEDMN Cc1cnc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c(C#N)n1 ZINC001164908534 721720183 /nfs/dbraw/zinc/72/01/83/721720183.db2.gz XQQCMYCYTZQIAR-LJQANCHMSA-N 0 1 384.434 2.789 20 30 GFEDMN N#Cc1ccnc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)c1F ZINC001164964051 722055620 /nfs/dbraw/zinc/05/56/20/722055620.db2.gz RDBUKRWDRZTVEV-UHFFFAOYSA-N 0 1 381.455 2.606 20 30 GFEDMN N#Cc1ccccc1N1CCCN(C(=O)CSc2n[nH]c(=S)s2)CC1 ZINC000175121163 552116371 /nfs/dbraw/zinc/11/63/71/552116371.db2.gz SXWLZLJQPDVNQF-UHFFFAOYSA-N 0 1 391.547 2.903 20 30 GFEDMN C=CCOc1c(Br)cc(CN[C@@]2(CO)CCOC2)cc1OCC ZINC000184185431 552329119 /nfs/dbraw/zinc/32/91/19/552329119.db2.gz YOIQCVNZVUTZRI-QGZVFWFLSA-N 0 1 386.286 2.654 20 30 GFEDMN C#CCN1CCC(C(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)CC1 ZINC000186679251 552394791 /nfs/dbraw/zinc/39/47/91/552394791.db2.gz SKFFSALNVSKPOY-ROUUACIJSA-N 0 1 381.303 2.755 20 30 GFEDMN CN1CCC[C@@H](CNS(=O)(=O)c2ccccc2C#N)[C@H]1c1cccs1 ZINC000246075716 553102406 /nfs/dbraw/zinc/10/24/06/553102406.db2.gz FPCKKYYSIUTRNM-YJBOKZPZSA-N 0 1 375.519 2.981 20 30 GFEDMN C#CCN1CCC(C(=O)N2CC[C@@H](Nc3cccc(Br)c3)C2)CC1 ZINC000375519748 563408390 /nfs/dbraw/zinc/40/83/90/563408390.db2.gz BJFXRRBJWABQJC-GOSISDBHSA-N 0 1 390.325 2.807 20 30 GFEDMN CN1CC[C@H](CNS(=O)(=O)c2ccc(C#N)o2)[C@H]1c1cccc(Cl)c1 ZINC000376273839 563435840 /nfs/dbraw/zinc/43/58/40/563435840.db2.gz MILCHHUKJNUZNA-CXAGYDPISA-N 0 1 379.869 2.776 20 30 GFEDMN C[C@@H](O)CN1CCN(C(=O)Nc2ccc(Cl)c(OC(F)F)c2)[C@@H](C)C1 ZINC000331164997 563538591 /nfs/dbraw/zinc/53/85/91/563538591.db2.gz HMNOUULVKSIRTR-WDEREUQCSA-N 0 1 377.819 2.874 20 30 GFEDMN C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)Nc1ccc(F)c(Br)c1 ZINC000331297485 563544215 /nfs/dbraw/zinc/54/42/15/563544215.db2.gz OVEURJJOIGXTPU-LLVKDONJSA-N 0 1 388.281 2.911 20 30 GFEDMN C[C@H]1CCCN(CCNS(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1 ZINC000409598392 563566330 /nfs/dbraw/zinc/56/63/30/563566330.db2.gz VFCNDBHCEXCLFT-LBPRGKRZSA-N 0 1 375.416 2.587 20 30 GFEDMN C[C@@H]1CCCCN1CCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000435161551 563643817 /nfs/dbraw/zinc/64/38/17/563643817.db2.gz DNVBPEZNHUOOHZ-GFCCVEGCSA-N 0 1 375.416 2.730 20 30 GFEDMN CC(C)N1CCC[C@H](NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)C1 ZINC000435434359 563650263 /nfs/dbraw/zinc/65/02/63/563650263.db2.gz SBEAYNNIOLELBI-ZDUSSCGKSA-N 0 1 375.416 2.728 20 30 GFEDMN O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H](C1CC1)C(F)(F)F ZINC000288628836 563650542 /nfs/dbraw/zinc/65/05/42/563650542.db2.gz MEKLIJUIYZCLBE-SNVBAGLBSA-N 0 1 376.203 2.778 20 30 GFEDMN CN(C)c1cc(Cl)cc(Cl)c1CNCCNC(=O)C1N=CC=CC1=O ZINC000289631367 563681481 /nfs/dbraw/zinc/68/14/81/563681481.db2.gz XBIZYTRYOJWZHH-MSUUIHNZSA-N 0 1 383.279 2.675 20 30 GFEDMN C[C@@H](N[C@H](CO)c1ccc(Br)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000292265327 563780692 /nfs/dbraw/zinc/78/06/92/563780692.db2.gz RSPWLUIHBORFDU-CZUORRHYSA-N 0 1 394.313 2.803 20 30 GFEDMN CC(C)c1nc([C@@H](C)NC(=O)COc2cccc(Br)c2C#N)n[nH]1 ZINC000450296811 564225811 /nfs/dbraw/zinc/22/58/11/564225811.db2.gz GQXREBGKYXEXHF-SNVBAGLBSA-N 0 1 392.257 2.818 20 30 GFEDMN CCN(CC)c1n[nH]c(NS(=O)(=O)CCc2cccc(Cl)c2)c1C#N ZINC000508232789 564259036 /nfs/dbraw/zinc/25/90/36/564259036.db2.gz AMWMPMOJHWLKKU-UHFFFAOYSA-N 0 1 381.889 2.765 20 30 GFEDMN CCN(CC)c1n[nH]c(NS(=O)(=O)Cc2c(F)cccc2Cl)c1C#N ZINC000451007959 564261940 /nfs/dbraw/zinc/26/19/40/564261940.db2.gz LCGFDOITGYGJAW-UHFFFAOYSA-N 0 1 385.852 2.862 20 30 GFEDMN CN(C(=O)CN[C@H](CO)c1ccc(Br)cc1)C1(C#N)CCCCC1 ZINC000541052091 564263837 /nfs/dbraw/zinc/26/38/37/564263837.db2.gz XXMUOWDZWNENDC-MRXNPFEDSA-N 0 1 394.313 2.757 20 30 GFEDMN CN(C)[C@H](CNS(=O)(=O)c1cc(C#N)ccc1Cl)Cc1ccccc1 ZINC000475545706 564311924 /nfs/dbraw/zinc/31/19/24/564311924.db2.gz ZQNKQETXEQABHQ-INIZCTEOSA-N 0 1 377.897 2.663 20 30 GFEDMN O=S(=O)(NCCOCC(F)(F)C(F)F)c1cc(C(F)(F)F)ccc1O ZINC000451469272 564317212 /nfs/dbraw/zinc/31/72/12/564317212.db2.gz LVBANAFAZONDBJ-UHFFFAOYSA-N 0 1 399.284 2.606 20 30 GFEDMN CCCN1CCC[C@H]1CNS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000510980406 564352558 /nfs/dbraw/zinc/35/25/58/564352558.db2.gz FPRJTAMFNXFPGU-AWEZNQCLSA-N 0 1 375.416 2.730 20 30 GFEDMN N#Cc1cc(F)c(S(=O)(=O)N[C@H](CO)c2cccc(Cl)c2F)c(F)c1 ZINC000543619867 564356470 /nfs/dbraw/zinc/35/64/70/564356470.db2.gz ODEAKODTWYTQSH-CYBMUJFWSA-N 0 1 390.770 2.641 20 30 GFEDMN N#Cc1cccc(S(=O)(=O)CCNCCNc2ncc(Cl)cc2Cl)c1 ZINC000573437508 564637551 /nfs/dbraw/zinc/63/75/51/564637551.db2.gz CXSRIDCQGYNLBJ-UHFFFAOYSA-N 0 1 399.303 2.735 20 30 GFEDMN Cc1ccc(C#N)cc1S(=O)(=O)NCC1(N2CCSCC2)CCCC1 ZINC000522279682 564649163 /nfs/dbraw/zinc/64/91/63/564649163.db2.gz WSEYGLQVBFKXOJ-UHFFFAOYSA-N 0 1 379.551 2.507 20 30 GFEDMN COc1ccc(C[C@@H](CO)CNC[C@@H](C#N)CCC#N)cc1Br ZINC000576346793 564712698 /nfs/dbraw/zinc/71/26/98/564712698.db2.gz OXXIWARLBVEVJY-HUUCEWRRSA-N 0 1 380.286 2.642 20 30 GFEDMN COCCNC(=O)[C@H]1CC[C@@H](C)N(Cc2cc(C#N)ccc2Br)C1 ZINC000492671653 564803611 /nfs/dbraw/zinc/80/36/11/564803611.db2.gz KTKDCOJSOMREMS-HIFRSBDPSA-N 0 1 394.313 2.684 20 30 GFEDMN Cc1c(Br)cc([N+](=O)[O-])cc1C(=O)N=c1[nH]n(C(C)C)cc1C#N ZINC000560089016 564949255 /nfs/dbraw/zinc/94/92/55/564949255.db2.gz 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UEMIWDBVRDGSOD-HUUCEWRRSA-N 0 1 394.260 2.802 20 30 GFEDMN C[C@]1(Br)C[C@H]1C(=O)NC1CCN(Cc2cccc(C#N)c2)CC1 ZINC000862138224 662270299 /nfs/dbraw/zinc/27/02/99/662270299.db2.gz XKZHDDOBFBIUGB-WMZOPIPTSA-N 0 1 376.298 2.812 20 30 GFEDMN CCn1ncc(C(=O)C(C#N)C(=O)Nc2cccc(OC)c2)c1Br ZINC000873497087 662807949 /nfs/dbraw/zinc/80/79/49/662807949.db2.gz GTKRNFBCGFGDPN-LBPRGKRZSA-N 0 1 391.225 2.635 20 30 GFEDMN N#Cc1cnc(N2CCC[C@H](CNC(=O)C(F)(F)F)C2)c(Br)c1 ZINC000882383644 663026343 /nfs/dbraw/zinc/02/63/43/663026343.db2.gz ULDPZIDRBUDOHP-SECBINFHSA-N 0 1 391.191 2.611 20 30 GFEDMN O=C1NC2(CCCCC2)C(=O)N1N=Cc1cc(Br)cc(F)c1O ZINC000884393059 663069969 /nfs/dbraw/zinc/06/99/69/663069969.db2.gz UGORTSYRPURJFS-UHFFFAOYSA-N 0 1 384.205 2.882 20 30 GFEDMN N#Cc1sc(NC(=O)N2CCC(CCN3CCOCC3)CC2)nc1Cl ZINC000888411433 663195515 /nfs/dbraw/zinc/19/55/15/663195515.db2.gz ZGLAJMAAUHMTEH-UHFFFAOYSA-N 0 1 383.905 2.634 20 30 GFEDMN N#Cc1ccc2c(c1)[C@@H](N[C@@H]1Cc3cc(Br)cnc3NC1=O)CC2 ZINC000903323570 663781788 /nfs/dbraw/zinc/78/17/88/663781788.db2.gz FAVGTLJHBVRVIS-JKSUJKDBSA-N 0 1 383.249 2.856 20 30 GFEDMN N#CCSCC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 ZINC000911252396 664240090 /nfs/dbraw/zinc/24/00/90/664240090.db2.gz LUVNAROVCQDJIT-INIZCTEOSA-N 0 1 391.294 2.903 20 30 GFEDMN CCN(C[C@H](C)C#N)S(=O)(=O)N(C)[C@H](C)c1nc2ccc(Cl)cc2[nH]1 ZINC000917563806 664486501 /nfs/dbraw/zinc/48/65/01/664486501.db2.gz YLMBVGVAKWZEDF-VXGBXAGGSA-N 0 1 383.905 2.935 20 30 GFEDMN N#Cc1c(NCc2cccc(Br)c2F)n[nH]c1N1CCOCC1 ZINC000922361210 664596502 /nfs/dbraw/zinc/59/65/02/664596502.db2.gz CTFHJUWTMKLKJK-UHFFFAOYSA-N 0 1 380.221 2.632 20 30 GFEDMN CC(C)OC[C@@H](O)CN1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000932941276 664843421 /nfs/dbraw/zinc/84/34/21/664843421.db2.gz LEYVFBSMNTVMIS-LPEHRKFASA-N 0 1 385.295 2.875 20 30 GFEDMN FC1(F)[C@@H]2CN(CCO[C@@H]3CCOC3)C[C@H]2C(F)(F)C(F)(F)C1(F)F ZINC000932942557 664843925 /nfs/dbraw/zinc/84/39/25/664843925.db2.gz ZRRNILGIRXVICP-OPRDCNLKSA-N 0 1 383.279 2.895 20 30 GFEDMN Cc1n[nH]c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3c2nc(Cl)c(C#N)s2)c1C ZINC001055298718 677675191 /nfs/dbraw/zinc/67/51/91/677675191.db2.gz CYTBPWNFDZUMMT-MXWKQRLJSA-N 0 1 376.873 2.548 20 30 GFEDMN O=C(NC[C@H]1CCCCN1CCO)c1c(F)cc(Br)cc1F ZINC000331324707 563545899 /nfs/dbraw/zinc/54/58/99/563545899.db2.gz MGEGIGCMHXAMBU-LLVKDONJSA-N 0 1 377.229 2.879 20 30 GFEDMN CN(Cc1cccc(C#N)c1)Cc1cc(=O)n2cc(Br)ccc2n1 ZINC000026324339 551121231 /nfs/dbraw/zinc/12/12/31/551121231.db2.gz STUKFMCEALKGFA-UHFFFAOYSA-N 0 1 383.249 2.961 20 30 GFEDMN CN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)C[C@H](O)C(F)(F)F ZINC000181254463 552251097 /nfs/dbraw/zinc/25/10/97/552251097.db2.gz ZBTUYOYGTBEFLA-ZDUSSCGKSA-N 0 1 375.416 2.682 20 30 GFEDMN COc1ccc([C@H](C)NCC(=O)N(CCC#N)CCC#N)cc1Br ZINC000181905559 552270458 /nfs/dbraw/zinc/27/04/58/552270458.db2.gz WPNKLQMZZJJNMG-ZDUSSCGKSA-N 0 1 393.285 2.764 20 30 GFEDMN N#Cc1cccnc1-n1cc(NC(=O)c2cc(Br)ccc2O)cn1 ZINC000183653887 552315608 /nfs/dbraw/zinc/31/56/08/552315608.db2.gz KIAOLEASHINVNH-UHFFFAOYSA-N 0 1 384.193 2.859 20 30 GFEDMN CN(C)c1ncccc1NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000187732474 552423204 /nfs/dbraw/zinc/42/32/04/552423204.db2.gz UXZFRYHVKRBWCF-UHFFFAOYSA-N 0 1 381.255 2.583 20 30 GFEDMN CCOC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)c1ccccc1 ZINC000193980016 553008686 /nfs/dbraw/zinc/00/86/86/553008686.db2.gz LSKHHHZZUOQKPM-MRXNPFEDSA-N 0 1 378.837 2.794 20 30 GFEDMN C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1cc(F)c(Br)cc1F ZINC000451909334 564365844 /nfs/dbraw/zinc/36/58/44/564365844.db2.gz LGLBLDWZXNLTKQ-NEPJUHHUSA-N 0 1 382.226 2.739 20 30 GFEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)o1)c1nc(-c2ccc(Cl)cc2)no1 ZINC000376325861 563438000 /nfs/dbraw/zinc/43/80/00/563438000.db2.gz ZXJRVIFDTBSPHH-SECBINFHSA-N 0 1 378.797 2.894 20 30 GFEDMN CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)c(F)c2)cc1Cl ZINC000427139759 563460601 /nfs/dbraw/zinc/46/06/01/563460601.db2.gz JYMKYPMBESPLHJ-UHFFFAOYSA-N 0 1 381.816 2.853 20 30 GFEDMN O=C(N[C@@H]1CCN(c2ccccc2Br)C1)[C@@H]1CCc2[nH]nnc2C1 ZINC000328771002 563465117 /nfs/dbraw/zinc/46/51/17/563465117.db2.gz JDXGJEILJQZYAA-VXGBXAGGSA-N 0 1 390.285 2.908 20 30 GFEDMN O=C(N[C@@H]1CCN(c2ccccc2Br)C1)[C@@H]1CCc2nn[nH]c2C1 ZINC000328771002 563465121 /nfs/dbraw/zinc/46/51/21/563465121.db2.gz JDXGJEILJQZYAA-VXGBXAGGSA-N 0 1 390.285 2.908 20 30 GFEDMN CN1CC[C@@H](N2CCC(NC(=O)Cc3ccc(Br)cc3)CC2)C1=O ZINC000329190678 563475041 /nfs/dbraw/zinc/47/50/41/563475041.db2.gz RBOKHXRAFNHNRA-MRXNPFEDSA-N 0 1 394.313 2.643 20 30 GFEDMN N#Cc1ncn(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2Cl)n1 ZINC000378019867 563494011 /nfs/dbraw/zinc/49/40/11/563494011.db2.gz SNWFCKPTKABXKN-UHFFFAOYSA-N 0 1 377.788 2.732 20 30 GFEDMN COc1cc(Cl)c(Cl)cc1NC(=O)N1CCN(C[C@H](C)O)C[C@@H]1C ZINC000330577381 563511759 /nfs/dbraw/zinc/51/17/59/563511759.db2.gz RNFGFXHFKBYNSS-QWRGUYRKSA-N 0 1 376.284 2.934 20 30 GFEDMN C[C@H]1CN(CC(C)(C)O)CCN1C(=O)Nc1ccc(F)c(Br)c1 ZINC000331297486 563544297 /nfs/dbraw/zinc/54/42/97/563544297.db2.gz OVEURJJOIGXTPU-NSHDSACASA-N 0 1 388.281 2.911 20 30 GFEDMN C[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1cccc(Br)c1C#N ZINC000286878631 563578940 /nfs/dbraw/zinc/57/89/40/563578940.db2.gz ZFDNRYDFSUXBRP-STQMWFEESA-N 0 1 398.326 2.568 20 30 GFEDMN Cc1noc2ncc(NS(=O)(=O)c3ccc(C#N)c(Br)c3)cc12 ZINC000432771733 563593096 /nfs/dbraw/zinc/59/30/96/563593096.db2.gz YUPNRIFBWUUKKD-UHFFFAOYSA-N 0 1 393.222 2.966 20 30 GFEDMN C=CCN(Cc1ccc(Cl)s1)C(=O)C(=O)N[C@H]1CCCc2cn[nH]c21 ZINC000287671533 563613539 /nfs/dbraw/zinc/61/35/39/563613539.db2.gz SCSYJEQPSHXNNN-ZDUSSCGKSA-N 0 1 378.885 2.833 20 30 GFEDMN Cc1oc(C#N)cc1C(=O)NCc1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000435688025 563656480 /nfs/dbraw/zinc/65/64/80/563656480.db2.gz LGPRDMJPVMPINU-UHFFFAOYSA-N 0 1 386.209 2.937 20 30 GFEDMN Cc1oc(C#N)cc1C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1 ZINC000435688025 563656481 /nfs/dbraw/zinc/65/64/81/563656481.db2.gz LGPRDMJPVMPINU-UHFFFAOYSA-N 0 1 386.209 2.937 20 30 GFEDMN N#Cc1cccc(N2CCN(C(=O)c3c(O)cc(Cl)cc3Cl)CC2)n1 ZINC000436982063 563686817 /nfs/dbraw/zinc/68/68/17/563686817.db2.gz FOXTZPIOKYUZOP-UHFFFAOYSA-N 0 1 377.231 2.928 20 30 GFEDMN CN(CCC#N)C[C@@H](O)CSc1nc(-c2ccccc2Br)n[nH]1 ZINC000414094182 563718973 /nfs/dbraw/zinc/71/89/73/563718973.db2.gz HXNKZTAGDFMASG-LLVKDONJSA-N 0 1 396.314 2.533 20 30 GFEDMN CN1CCC2(CCCN2S(=O)(=O)c2ccc(C#N)c(Br)c2)CC1 ZINC000366123459 563799694 /nfs/dbraw/zinc/79/96/94/563799694.db2.gz FLCFMNMKKIMCFW-UHFFFAOYSA-N 0 1 398.326 2.570 20 30 GFEDMN N#Cc1csc(CNC[C@@H](CO)Cc2cc(Br)ccc2F)n1 ZINC000449602142 564192412 /nfs/dbraw/zinc/19/24/12/564192412.db2.gz SWXZMDBKQPXFQI-JTQLQIEISA-N 0 1 384.274 2.857 20 30 GFEDMN COCC[C@@](C)(C#N)NS(=O)(=O)c1cc(Cl)c(Br)cc1F ZINC000508068196 564251931 /nfs/dbraw/zinc/25/19/31/564251931.db2.gz NBCALNBUCLGJQX-LBPRGKRZSA-N 0 1 399.669 2.839 20 30 GFEDMN C[C@@]1(CNS(=O)(=O)c2c(F)cc(C#N)cc2F)OCCc2sccc21 ZINC000567798613 564389076 /nfs/dbraw/zinc/38/90/76/564389076.db2.gz OFRSQWLAEVQWBG-INIZCTEOSA-N 0 1 384.429 2.664 20 30 GFEDMN CC(C)N1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)C1 ZINC000452102277 564393210 /nfs/dbraw/zinc/39/32/10/564393210.db2.gz HYLRGXFIPIEFGT-ZDUSSCGKSA-N 0 1 375.416 2.680 20 30 GFEDMN Cc1cc(S(C)(=O)=O)cc(NS(=O)(=O)c2cccc(C)c2C#N)c1C ZINC000479286165 564434851 /nfs/dbraw/zinc/43/48/51/564434851.db2.gz SDKVDVCVJFMHLQ-UHFFFAOYSA-N 0 1 378.475 2.688 20 30 GFEDMN N#Cc1cccc(N2CCN(Cc3nc4ccc(Br)cc4[nH]3)CC2)n1 ZINC000481181327 564504714 /nfs/dbraw/zinc/50/47/14/564504714.db2.gz VRGBYUCMFJZJGJ-UHFFFAOYSA-N 0 1 397.280 2.914 20 30 GFEDMN CC(C)C[C@@H](CN(C)C)NS(=O)(=O)c1cccc(Br)c1C#N ZINC000520209483 564598547 /nfs/dbraw/zinc/59/85/47/564598547.db2.gz ZEHSEFIQRHIYEO-LBPRGKRZSA-N 0 1 388.331 2.575 20 30 GFEDMN C[C@@H]1CN(C(=O)Nc2ccc(C#N)c(Br)c2)CCN1CC(C)(C)O ZINC000487872569 564698126 /nfs/dbraw/zinc/69/81/26/564698126.db2.gz DECXPOAZNRPKMT-GFCCVEGCSA-N 0 1 395.301 2.630 20 30 GFEDMN C[C@@H]1CN(CCCNC(=O)Nc2ccc(C#N)c(Br)c2)C[C@@H](C)O1 ZINC000487966043 564700513 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N#Cc1ccsc1NC(=O)CC[N@H+](CC(=O)[O-])Cc1ccc(F)c(F)c1 ZINC000739142518 599866393 /nfs/dbraw/zinc/86/63/93/599866393.db2.gz OMYSUVAGBPHZDC-UHFFFAOYSA-N 0 1 379.388 2.813 20 30 GFEDMN N#Cc1ccc([C@@H](C(=O)[O-])[N@H+]2CCCN(C(=O)Oc3ccccc3)CC2)cc1 ZINC000739104490 600567764 /nfs/dbraw/zinc/56/77/64/600567764.db2.gz GTWSWIROIQYUIH-IBGZPJMESA-N 0 1 379.416 2.891 20 30 GFEDMN COc1ccc(CN2CCC(Oc3cccc(-c4nn[nH]n4)c3)CC2)cc1C#N ZINC000826194151 607494720 /nfs/dbraw/zinc/49/47/20/607494720.db2.gz CJAFVAWUVZUAOL-UHFFFAOYSA-N 0 1 390.447 2.790 20 30 GFEDMN Cc1cccc(C(=O)N2CCC[N@H+]([C@H](C(=O)[O-])c3cccc(C#N)c3)CC2)c1 ZINC000832963927 601310359 /nfs/dbraw/zinc/31/03/59/601310359.db2.gz YDLUTNKHJGLELT-FQEVSTJZSA-N 0 1 377.444 2.841 20 30 GFEDMN C[C@H]1C[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C[C@@H]1C(=O)[O-] ZINC000828452180 601506768 /nfs/dbraw/zinc/50/67/68/601506768.db2.gz YAWXVEPGLTXJBQ-WFASDCNBSA-N 0 1 375.494 2.870 20 30 GFEDMN Cc1cc(N(CCC#N)C(=O)C[N@@H+]2CCSC[C@@H]2CC(=O)[O-])ccc1Cl ZINC000832888531 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