smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N(CCC#N)S(=O)(=O)C[C@H]2CCCCO2)c1 ZINC000076937449 185058628 /nfs/dbraw/zinc/05/86/28/185058628.db2.gz YBVLYUJCMKQUKE-MRXNPFEDSA-N 0 0 322.430 2.614 50 30 DFEARN C=C(Cl)COC(=O)/C=C\c1nnc2c3ccccc3cnn12 ZINC000096931135 185392469 /nfs/dbraw/zinc/39/24/69/185392469.db2.gz ADMPBSXFTPKLGY-SREVYHEPSA-N 0 0 314.732 2.586 50 30 DFEARN N#CCCCn1ccc(NC(=O)N2CCC[C@@H]2C2CCC2)n1 ZINC000095399148 185353864 /nfs/dbraw/zinc/35/38/64/185353864.db2.gz CXSBHWNUTIISSX-CQSZACIVSA-N 0 0 301.394 2.983 50 30 DFEARN CSc1ccc(C#N)cc1NC(=O)N[C@H](C)c1cnn(C)c1 ZINC000095403911 185355062 /nfs/dbraw/zinc/35/50/62/185355062.db2.gz BVAQEBAIPSVWEG-SNVBAGLBSA-N 0 0 315.402 2.896 50 30 DFEARN N#Cc1cnn(CCNC(=O)c2ccc(Oc3ccccc3)o2)c1 ZINC000095407197 185356220 /nfs/dbraw/zinc/35/62/20/185356220.db2.gz KQXMTEDFJHYTTH-UHFFFAOYSA-N 0 0 322.324 2.570 50 30 DFEARN CC(C)(C)Oc1ccc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)cc1 ZINC000095408962 185356635 /nfs/dbraw/zinc/35/66/35/185356635.db2.gz VKQKJKMHCPIUGQ-UKRRQHHQSA-N 0 0 302.374 2.522 50 30 DFEARN N#Cc1cnc(SCCc2ncc(-c3ccccc3)o2)nc1N ZINC000095396918 185353108 /nfs/dbraw/zinc/35/31/08/185353108.db2.gz NHVBPMNYSHECIT-UHFFFAOYSA-N 0 0 323.381 2.920 50 30 DFEARN O=[N+]([O-])c1cccc(C2=NN/C(=N\c3ccccn3)SC2)c1 ZINC000095425620 185361745 /nfs/dbraw/zinc/36/17/45/185361745.db2.gz YCQVNIDHACFTDQ-UHFFFAOYSA-N 0 0 313.342 2.718 50 30 DFEARN CC[C@H](Oc1ccccc1Cl)C(=O)NC1(C#N)CCOCC1 ZINC000095441858 185366424 /nfs/dbraw/zinc/36/64/24/185366424.db2.gz MWQGDDITGJXCDE-ZDUSSCGKSA-N 0 0 322.792 2.686 50 30 DFEARN N#CC1(NC(=O)c2nc(-c3ccccc3)cs2)CCOCC1 ZINC000095441849 185366460 /nfs/dbraw/zinc/36/64/60/185366460.db2.gz UMTHHLWTUFVHQK-UHFFFAOYSA-N 0 0 313.382 2.613 50 30 DFEARN COc1ccc([N+](=O)[O-])c(C(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)c1 ZINC000095441872 185366597 /nfs/dbraw/zinc/36/65/97/185366597.db2.gz IHGAYHNVEJGUMW-BZNIZROVSA-N 0 0 317.345 2.806 50 30 DFEARN CCn1cnnc1[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000095460829 185370989 /nfs/dbraw/zinc/37/09/89/185370989.db2.gz LEOOWYZVSITXBJ-AWEZNQCLSA-N 0 0 324.388 2.581 50 30 DFEARN CC(C)(C)OC(=O)CCC(=O)N[C@@H](C#N)c1ccc(F)cc1 ZINC000225496267 201721000 /nfs/dbraw/zinc/72/10/00/201721000.db2.gz HRLIHSIFMJGCKI-ZDUSSCGKSA-N 0 0 306.337 2.628 50 30 DFEARN CC(C)(CNC(=O)NCCc1cccc(C#N)c1)c1ccncc1 ZINC000252484212 398419138 /nfs/dbraw/zinc/41/91/38/398419138.db2.gz FRSOIGYVZRIOSG-UHFFFAOYSA-N 0 0 322.412 2.773 50 30 DFEARN COc1ccccc1OCC#CCNC(=O)c1ccccc1F ZINC000090610358 398490297 /nfs/dbraw/zinc/49/02/97/398490297.db2.gz DZQXHKSLAVDXKP-UHFFFAOYSA-N 0 0 313.328 2.647 50 30 DFEARN N#Cc1cn(Cc2nc(-c3ccoc3)no2)c2ccccc2c1=O ZINC000070037590 190852048 /nfs/dbraw/zinc/85/20/48/190852048.db2.gz YLBWOSZYQLIWST-UHFFFAOYSA-N 0 0 318.292 2.564 50 30 DFEARN Cc1c([C@H]2OCC[C@@H]2NC(=O)C2=C(C)OCCC2)cnn1C ZINC000328614400 398565481 /nfs/dbraw/zinc/56/54/81/398565481.db2.gz VXMRCJUZOHEVKY-LSDHHAIUSA-N 0 0 305.378 2.599 50 30 DFEARN Cc1cscc1NC(=O)N(C)C[C@@H]1CCn2ccnc2C1 ZINC000328625934 398566124 /nfs/dbraw/zinc/56/61/24/398566124.db2.gz LEHCKQPGJFMZNI-GFCCVEGCSA-N 0 0 304.419 2.993 50 30 DFEARN Cn1c2ccccc2n2c1c(C#N)c1ccc([N+](=O)[O-])cc1c2=N ZINC000005571509 282603314 /nfs/dbraw/zinc/60/33/14/282603314.db2.gz HPGJVGABHGCKMJ-UHFFFAOYSA-N 0 0 317.308 2.844 50 30 DFEARN Cc1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)C2=COCCC2)on1 ZINC000328655813 398568998 /nfs/dbraw/zinc/56/89/98/398568998.db2.gz YSZPITRCMNHRHM-KBPBESRZSA-N 0 0 323.368 2.546 50 30 DFEARN N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1ccc(C#CCO)cc1 ZINC000071746626 191019301 /nfs/dbraw/zinc/01/93/01/191019301.db2.gz WUZYCIPAUZKKBT-UHFFFAOYSA-N 0 0 314.348 2.541 50 30 DFEARN C[C@H]1OCc2c1nc(N)c(C#N)c2-c1ccnn1-c1ccccc1 ZINC000071746887 191021081 /nfs/dbraw/zinc/02/10/81/191021081.db2.gz ZFHDMRMQZDAQOO-LLVKDONJSA-N 0 0 317.352 2.979 50 30 DFEARN C=CCN1CCN(c2oc(-c3cccs3)nc2C#N)CC1 ZINC000072238631 191082110 /nfs/dbraw/zinc/08/21/10/191082110.db2.gz VBRTUYNRIGFQJJ-UHFFFAOYSA-N 0 0 300.387 2.583 50 30 DFEARN C=CCN1CCCN(C(=O)c2cc(F)c(F)cc2Cl)CC1 ZINC000072252696 191086793 /nfs/dbraw/zinc/08/67/93/191086793.db2.gz IQCYPFQWEFFUHX-UHFFFAOYSA-N 0 0 314.763 2.952 50 30 DFEARN Cc1ccccc1[C@H](C#N)NC(=O)c1cccc2c1OCCO2 ZINC000072285194 191105414 /nfs/dbraw/zinc/10/54/14/191105414.db2.gz CCAVVLAUCNHLHR-HNNXBMFYSA-N 0 0 308.337 2.761 50 30 DFEARN COc1ccccc1[C@@H](C#N)NC(=O)c1n[nH]c2c1CCCCC2 ZINC000225605875 186282633 /nfs/dbraw/zinc/28/26/33/186282633.db2.gz ZVEVFNCLULQFQN-OAHLLOKOSA-N 0 0 324.384 2.682 50 30 DFEARN Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1 ZINC000225678463 186288612 /nfs/dbraw/zinc/28/86/12/186288612.db2.gz ZTPKKXNAWHZWQN-BBRMVZONSA-N 0 0 314.316 2.547 50 30 DFEARN Cc1ccc([C@@H](C)NC(=O)COC(=O)c2cccc(C#N)c2)cc1 ZINC000072333956 191125505 /nfs/dbraw/zinc/12/55/05/191125505.db2.gz MOBLCDHQRNZOII-CQSZACIVSA-N 0 0 322.364 2.901 50 30 DFEARN N#CCC[C@@H](C#N)CN1CCC[C@H](C(=O)N2CCCCCC2)C1 ZINC000095395982 398657295 /nfs/dbraw/zinc/65/72/95/398657295.db2.gz CURIGNMOTWNJBD-IRXDYDNUSA-N 0 0 316.449 2.545 50 30 DFEARN N#CC1(CS(=O)(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)CC1 ZINC000097379592 398669225 /nfs/dbraw/zinc/66/92/25/398669225.db2.gz XSAKPNDKQSSMEJ-UKRRQHHQSA-N 0 0 316.426 2.774 50 30 DFEARN C=CCN1c2ccccc2[C@](O)([C@H](C)C(=O)c2ccccc2)C1=O ZINC000000299867 180751501 /nfs/dbraw/zinc/75/15/01/180751501.db2.gz MFFRQEYNZLPXIB-JLTOFOAXSA-N 0 0 321.376 2.926 50 30 DFEARN COc1cc(OC)c(C(=O)Nc2cccc(C#N)c2)cc1OC ZINC000000496861 180807670 /nfs/dbraw/zinc/80/76/70/180807670.db2.gz NMGJWFIKNGAPIH-UHFFFAOYSA-N 0 0 312.325 2.836 50 30 DFEARN COC(=O)c1sc(NC(=O)/C=C/c2ccco2)c(C#N)c1C ZINC000000556076 180820974 /nfs/dbraw/zinc/82/09/74/180820974.db2.gz SNBJPAZALMWWAK-AATRIKPKSA-N 0 0 316.338 2.960 50 30 DFEARN O=C(ON1C(=O)c2cccc3cccc(c32)C1=O)c1cccnc1 ZINC000000620452 180831320 /nfs/dbraw/zinc/83/13/20/180831320.db2.gz OVCQMPLKPZAHFN-UHFFFAOYSA-N 0 0 318.288 2.603 50 30 DFEARN C#CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O ZINC000001069141 180845394 /nfs/dbraw/zinc/84/53/94/180845394.db2.gz VOTGQBNILCBKCV-QINSGFPZSA-N 0 0 312.394 2.956 50 30 DFEARN COC(=O)c1ccc(CSc2ncc(C#N)cc2C#N)cc1 ZINC000001397366 180860877 /nfs/dbraw/zinc/86/08/77/180860877.db2.gz GITQPCVJEAOPSD-UHFFFAOYSA-N 0 0 309.350 2.904 50 30 DFEARN N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000004325320 181097784 /nfs/dbraw/zinc/09/77/84/181097784.db2.gz MSLZMABZPKDFJU-UHFFFAOYSA-N 0 0 318.373 2.930 50 30 DFEARN c1coc(CN=Nc2ncnc3c2cnn3-c2ccccc2)c1 ZINC000004333700 181099251 /nfs/dbraw/zinc/09/92/51/181099251.db2.gz WOVRARMAXSAMLK-DJKKODMXSA-N 0 0 304.313 2.855 50 30 DFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000004309830 181096064 /nfs/dbraw/zinc/09/60/64/181096064.db2.gz MKYNESGOBWZPSV-CYBMUJFWSA-N 0 0 306.749 2.697 50 30 DFEARN CN(C)/C=N/c1nnc(SCc2ccc([N+](=O)[O-])cc2)s1 ZINC000004400998 181107636 /nfs/dbraw/zinc/10/76/36/181107636.db2.gz RTFYVGYUVZYPDW-MDWZMJQESA-N 0 0 323.403 2.960 50 30 DFEARN CCSc1ccc(C(=N)NOC(=O)c2cccs2)cn1 ZINC000004390293 181106593 /nfs/dbraw/zinc/10/65/93/181106593.db2.gz XFKPGMSDPLVJEY-UHFFFAOYSA-N 0 0 307.400 2.732 50 30 DFEARN CCn1c2ccccc2nc1SCC(=O)N(C)CCC#N ZINC000004484463 181113487 /nfs/dbraw/zinc/11/34/87/181113487.db2.gz QDAQIDIUEKNNNU-UHFFFAOYSA-N 0 0 302.403 2.520 50 30 DFEARN O=[N+]([O-])c1cccc(CN=Nc2ncc(Br)cn2)c1 ZINC000004595564 181129067 /nfs/dbraw/zinc/12/90/67/181129067.db2.gz HFMYHLTVTKOSOW-PJQLUOCWSA-N 0 0 322.122 2.593 50 30 DFEARN COc1cccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)c1 ZINC000004672243 181134873 /nfs/dbraw/zinc/13/48/73/181134873.db2.gz UCMIHSJWKMRLCH-CXUHLZMHSA-N 0 0 304.305 2.911 50 30 DFEARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(C#N)cc1F ZINC000004755917 181149195 /nfs/dbraw/zinc/14/91/95/181149195.db2.gz JYYCHXHQKVFIHK-UHFFFAOYSA-N 0 0 315.260 2.866 50 30 DFEARN C#C[C@](C)(CC)NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000004770935 181149756 /nfs/dbraw/zinc/14/97/56/181149756.db2.gz JTKLKCJLOPRQRL-GDBMZVCRSA-N 0 0 304.777 2.751 50 30 DFEARN N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 ZINC000004814429 181155114 /nfs/dbraw/zinc/15/51/14/181155114.db2.gz QBCBFROAPZSGLR-CQSZACIVSA-N 0 0 311.385 2.678 50 30 DFEARN C=CCN(CC=C)c1nc2ccccc2nc1[C@@H](C#N)C(=O)OC ZINC000004898138 181170088 /nfs/dbraw/zinc/17/00/88/181170088.db2.gz RDXSGELVNNNSDX-CYBMUJFWSA-N 0 0 322.368 2.588 50 30 DFEARN N#Cc1cc2c(nc1N)oc1ccc(Br)cc1c2=O ZINC000018996079 283115583 /nfs/dbraw/zinc/11/55/83/283115583.db2.gz UFLWUJOAQJLVMJ-UHFFFAOYSA-N 0 0 316.114 2.558 50 30 DFEARN COc1cccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)c1 ZINC000005127395 181207435 /nfs/dbraw/zinc/20/74/35/181207435.db2.gz QCOIMSKKBFAKLX-UHFFFAOYSA-N 0 0 313.361 2.529 50 30 DFEARN CS(=O)(=O)[C@H]1CCC[C@H](Nc2c(Cl)cccc2C#N)C1 ZINC000078301166 191844882 /nfs/dbraw/zinc/84/48/82/191844882.db2.gz IBTMXSHWNWACCD-RYUDHWBXSA-N 0 0 312.822 2.979 50 30 DFEARN C=CCNC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CC ZINC000005411787 181239969 /nfs/dbraw/zinc/23/99/69/181239969.db2.gz FFWXHONMCGANMV-RDJZCZTQSA-N 0 0 314.429 2.867 50 30 biogenic,in-vitro DFEARN COc1cccc(/C(C)=N/N2CCN(c3ccccn3)CC2)c1 ZINC000005612544 181263623 /nfs/dbraw/zinc/26/36/23/181263623.db2.gz YXQMTKZVXVQEFA-HMMYKYKNSA-N 0 0 310.401 2.636 50 30 DFEARN CC[C@@H](Oc1ccccc1F)C(=O)Nc1nc2ncccn2n1 ZINC000075093688 398785268 /nfs/dbraw/zinc/78/52/68/398785268.db2.gz JNQUVVORNAHMMJ-LLVKDONJSA-N 0 0 315.308 2.709 50 30 DFEARN CC(C)(C)n1cc(C#N)c(NC(=O)NCc2cccc(F)c2)n1 ZINC000075110852 398786593 /nfs/dbraw/zinc/78/65/93/398786593.db2.gz LPZOZHJOJSZWNL-UHFFFAOYSA-N 0 0 315.352 2.971 50 30 DFEARN N#Cc1cnn(-c2nnc(-c3ccccc3)c3ccccc32)c1N ZINC000001465856 283245171 /nfs/dbraw/zinc/24/51/71/283245171.db2.gz FINMQXHELMDEIW-UHFFFAOYSA-N 0 0 312.336 2.936 50 30 DFEARN N#C[C@@H]1CCCC[C@H]1OC(=O)c1csc(-c2cnccn2)n1 ZINC000076020543 398833722 /nfs/dbraw/zinc/83/37/22/398833722.db2.gz JCBJLYVQEHSKKL-GXFFZTMASA-N 0 0 314.370 2.839 50 30 DFEARN C=CCNC(=O)[C@H](C)SCc1ccn(-c2ccccc2)n1 ZINC000089478616 192798930 /nfs/dbraw/zinc/79/89/30/192798930.db2.gz DNFWEFWYDOQBLV-ZDUSSCGKSA-N 0 0 301.415 2.796 50 30 DFEARN CC#CCNC(=O)Nc1cccc2c1CN(c1nccs1)C2 ZINC000242047914 202469864 /nfs/dbraw/zinc/46/98/64/202469864.db2.gz VRDKVNYFRQPFEF-UHFFFAOYSA-N 0 0 312.398 2.808 50 30 DFEARN C=CCn1c([C@@H](C)NC(=O)c2cccc(C)c2)n[nH]c1=S ZINC000005981568 181303345 /nfs/dbraw/zinc/30/33/45/181303345.db2.gz ISLBNGFKHRYNNU-LLVKDONJSA-N 0 0 302.403 2.926 50 30 DFEARN O=S(=O)(O/N=C1/CCCc2occc21)c1ccc(F)cc1 ZINC000006221619 181321163 /nfs/dbraw/zinc/32/11/63/181321163.db2.gz IULHFUZUUOKYOZ-SSZFMOIBSA-N 0 0 309.318 2.865 50 30 DFEARN Cn1cc(/C=C\C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO ZINC000056658788 398984581 /nfs/dbraw/zinc/98/45/81/398984581.db2.gz QRDAPCMJAOQZSU-CGXWXWIYSA-N 0 0 314.316 2.579 50 30 DFEARN N/N=C(\C[C@@H]1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000006476295 181343761 /nfs/dbraw/zinc/34/37/61/181343761.db2.gz SOAWDTRIBLFERE-JZBMNUFDSA-N 0 0 311.297 2.559 50 30 DFEARN C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C#N)c1 ZINC000006509288 181348194 /nfs/dbraw/zinc/34/81/94/181348194.db2.gz GITZFPDIIRRVPS-LLVKDONJSA-N 0 0 309.325 2.726 50 30 DFEARN CC(=O)N[C@@H](CC(=O)Nc1ccc(C#N)cc1)c1ccccc1 ZINC000006638035 181363848 /nfs/dbraw/zinc/36/38/48/181363848.db2.gz JXKUZYQDFMNLIZ-KRWDZBQOSA-N 0 0 307.353 2.764 50 30 DFEARN C#CCSc1nnnn1-c1cc(OC)c(Cl)cc1Cl ZINC000006641140 181363906 /nfs/dbraw/zinc/36/39/06/181363906.db2.gz UNDREAJUFWZFOU-UHFFFAOYSA-N 0 0 315.185 2.703 50 30 DFEARN CCOC(=O)Oc1c(Br)cc(C#N)cc1OC ZINC000006703179 181374490 /nfs/dbraw/zinc/37/44/90/181374490.db2.gz IQGCMWSTSPIDPE-UHFFFAOYSA-N 0 0 300.108 2.865 50 30 DFEARN C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](C2CSCCSC2)C1 ZINC000091493611 193064231 /nfs/dbraw/zinc/06/42/31/193064231.db2.gz RYZGTZVVJJEQMX-CQSZACIVSA-N 0 0 301.477 2.578 50 30 DFEARN C=CC[C@]1(CO)CCCN(C(=O)NCc2cccc(F)c2)C1 ZINC000092081474 193154937 /nfs/dbraw/zinc/15/49/37/193154937.db2.gz BMMKSOFSEOMGOT-KRWDZBQOSA-N 0 0 306.381 2.686 50 30 DFEARN CCOc1ccc(OCCSc2ncc(C#N)c(N)n2)cc1 ZINC000007046174 181433570 /nfs/dbraw/zinc/43/35/70/181433570.db2.gz PQJVUKDZHIKKJW-UHFFFAOYSA-N 0 0 316.386 2.500 50 30 DFEARN C=CC[C@@H](CO)NC(=O)c1ccccc1NCc1ccco1 ZINC000252480843 202839990 /nfs/dbraw/zinc/83/99/90/202839990.db2.gz CESZCUITGBGVSG-ZDUSSCGKSA-N 0 0 300.358 2.559 50 30 DFEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000007442719 181467173 /nfs/dbraw/zinc/46/71/73/181467173.db2.gz IFPTYTCUOWFCAY-XVNBXDOJSA-N 0 0 324.292 2.822 50 30 DFEARN CCOc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cn1 ZINC000093243015 193220728 /nfs/dbraw/zinc/22/07/28/193220728.db2.gz VENGIQMNMFLBBT-LBPRGKRZSA-N 0 0 306.325 2.847 50 30 DFEARN Cc1c(CN2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C ZINC000093338300 193235342 /nfs/dbraw/zinc/23/53/42/193235342.db2.gz UJOHFQHJSPHISK-UHFFFAOYSA-N 0 0 310.357 2.672 50 30 DFEARN C=CCNC(=O)CN1CCCCc2cc(Br)ccc21 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50 30 DFEARN N#Cc1ccc(F)cc1COc1cc(CO)ccc1[N+](=O)[O-] ZINC000330033164 427191233 /nfs/dbraw/zinc/19/12/33/427191233.db2.gz WRCXYNAFJKQJCV-UHFFFAOYSA-N 0 0 302.261 2.677 50 30 DFEARN CNC(=O)ON=CC(C)(C)Sc1ccc(NC(C)=O)cc1 ZINC000252625663 427191454 /nfs/dbraw/zinc/19/14/54/427191454.db2.gz QOOWZSRAXAELLU-UHFFFAOYSA-N 0 0 309.391 2.858 50 30 DFEARN CC[S@](=O)[C@H]1CCC[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000253416766 427205207 /nfs/dbraw/zinc/20/52/07/427205207.db2.gz VJGPOKAVBVLDKX-MZFXBISCSA-N 0 0 321.402 2.958 50 30 DFEARN Cc1cc(NC(=O)[C@@H]2C[C@]23CCc2ccccc23)n(CCC#N)n1 ZINC000253426190 427208220 /nfs/dbraw/zinc/20/82/20/427208220.db2.gz GCIOCOWODOTFEU-LPHOPBHVSA-N 0 0 320.396 2.948 50 30 DFEARN CC(C)NC(=S)NN=Cc1ccccc1Br ZINC000254515280 427221653 /nfs/dbraw/zinc/22/16/53/427221653.db2.gz ZGLWXSBROHKIPS-UHFFFAOYSA-N 0 0 300.225 2.656 50 30 DFEARN CNC(=S)NN=Cc1cc(C)n(-c2ccc(C)cc2)c1C ZINC000254747248 427222786 /nfs/dbraw/zinc/22/27/86/427222786.db2.gz XXBBAMYCYKNQAV-UHFFFAOYSA-N 0 0 300.431 2.830 50 30 DFEARN C[C@H](NC(=O)c1ccccc1C#N)c1nncn1C1CCCC1 ZINC000299770956 427768342 /nfs/dbraw/zinc/76/83/42/427768342.db2.gz OIBJRLJQMCBXIA-LBPRGKRZSA-N 0 0 309.373 2.756 50 30 DFEARN Cc1cc(NC(=O)C2CCN(c3ccc(C#N)cc3)CC2)no1 ZINC000301067359 427773578 /nfs/dbraw/zinc/77/35/78/427773578.db2.gz DAKGEIMOACBFSG-UHFFFAOYSA-N 0 0 310.357 2.710 50 30 DFEARN CO[C@@H]1C[C@@H](c2nnc(C3CC3)[nH]2)N(Cc2ccc(C#N)cc2)C1 ZINC000343977865 428600486 /nfs/dbraw/zinc/60/04/86/428600486.db2.gz KJXXLCOIQCNYEY-CVEARBPZSA-N 0 0 323.400 2.516 50 30 DFEARN Cc1c(F)cc(C#N)cc1NC(=O)c1cn(-c2ccccc2)nn1 ZINC000040553612 274663807 /nfs/dbraw/zinc/66/38/07/274663807.db2.gz HHKOLQZGJZAYRK-UHFFFAOYSA-N 0 0 321.315 2.839 50 30 DFEARN CCOc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)cc1 ZINC000032985400 276371787 /nfs/dbraw/zinc/37/17/87/276371787.db2.gz GCYDCXGDHDXBKO-UHFFFAOYSA-N 0 0 308.337 2.627 50 30 DFEARN COc1cccc([C@@H]2C[C@H](O)CN2c2ccc(C)c(C#N)n2)c1 ZINC000580904287 430160976 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COc1ccccc1/C=N/n1cnc2c3ccccc3[nH]c2c1=O ZINC000000501242 425565095 /nfs/dbraw/zinc/56/50/95/425565095.db2.gz PPTFGFLQQHTCMJ-KEBDBYFISA-N 0 0 318.336 2.769 50 30 DFEARN CC(=O)C1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000000535193 425567316 /nfs/dbraw/zinc/56/73/16/425567316.db2.gz HRAZPIVNLHMWBY-MRXNPFEDSA-N 0 0 316.320 2.642 50 30 DFEARN O=C(ON1C(=O)CCC1=O)c1sc2ccccc2c1Cl ZINC000000615331 425570777 /nfs/dbraw/zinc/57/07/77/425570777.db2.gz VESAIHTZPLOAEY-UHFFFAOYSA-N 0 0 309.730 2.776 50 30 DFEARN c1ccc(CN2CN=C(Nc3nc4ccccc4s3)NC2)cc1 ZINC000001261925 425576113 /nfs/dbraw/zinc/57/61/13/425576113.db2.gz KCXUCCDSPWSBOC-UHFFFAOYSA-N 0 0 323.425 2.894 50 30 DFEARN S=C1N=NC(c2cccnc2)N1N=Cc1c[nH]c2ccccc12 ZINC000001302105 425576993 /nfs/dbraw/zinc/57/69/93/425576993.db2.gz JJPKAFAWMMMZOH-VXLYETTFSA-N 0 0 320.381 2.992 50 30 DFEARN COc1ccc(-c2nc3ccccc3n2OC(=O)N(C)C)cc1 ZINC000001396579 425580005 /nfs/dbraw/zinc/58/00/05/425580005.db2.gz SUKAYUHLTULKCS-UHFFFAOYSA-N 0 0 311.341 2.822 50 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O=C(C[n+]1cccc2cccc([O-])c21)c1ccc([N+](=O)[O-])cc1 ZINC000003123349 425609849 /nfs/dbraw/zinc/60/98/49/425609849.db2.gz HHKFIMNJJXSNIU-UHFFFAOYSA-O 0 0 309.301 2.624 50 30 DFEARN COc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000274449 425550086 /nfs/dbraw/zinc/55/00/86/425550086.db2.gz DJKUWBIBAMIHON-SFQUDFHCSA-N 0 0 318.398 2.658 50 30 DFEARN C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1 ZINC000007375079 425643056 /nfs/dbraw/zinc/64/30/56/425643056.db2.gz SXUMQPXPSUXPCD-AWEZNQCLSA-N 0 0 314.410 2.858 50 30 DFEARN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000007543116 425645863 /nfs/dbraw/zinc/64/58/63/425645863.db2.gz UAOAPZRJRLSELV-CQSZACIVSA-N 0 0 319.364 2.779 50 30 DFEARN Cc1nc2ccccc2n1CCNC(=O)c1ccc(C#N)cc1 ZINC000008134556 425661677 /nfs/dbraw/zinc/66/16/77/425661677.db2.gz SSCFWUAGBFSTBV-UHFFFAOYSA-N 0 0 304.353 2.646 50 30 DFEARN N#CC1(NC(=O)CN2CCC[C@@H]2c2cccs2)CCCC1 ZINC000008320287 425665566 /nfs/dbraw/zinc/66/55/66/425665566.db2.gz TXPAJMULKGLQBH-CYBMUJFWSA-N 0 0 303.431 2.838 50 30 DFEARN C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2 ZINC000008691076 425672049 /nfs/dbraw/zinc/67/20/49/425672049.db2.gz BZMMSFAELRGINY-UHFFFAOYSA-N 0 0 319.430 2.610 50 30 DFEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccccc1[N+](=O)[O-] ZINC000004011396 425617810 /nfs/dbraw/zinc/61/78/10/425617810.db2.gz WIVHWMWFMCNJDC-NSHDSACASA-N 0 0 314.341 2.842 50 30 DFEARN C=CCc1cc(CN=Nc2nc(C)cc(C)n2)cc(OC)c1O ZINC000004302865 425619597 /nfs/dbraw/zinc/61/95/97/425619597.db2.gz WBRLAXFWPNVSOY-VCHYOVAHSA-N 0 0 312.373 2.982 50 30 DFEARN N=C(NOC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000005034894 425622234 /nfs/dbraw/zinc/62/22/34/425622234.db2.gz RFEPLRHIJZIJIJ-UHFFFAOYSA-N 0 0 319.704 2.726 50 30 DFEARN N=C(NOC(=O)c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000005042440 425624297 /nfs/dbraw/zinc/62/42/97/425624297.db2.gz OPIHNHAYPRSQET-UHFFFAOYSA-N 0 0 319.704 2.726 50 30 DFEARN Cc1cc(C2N=NC(=S)N2N=Cc2cccc(Cl)c2)n[nH]1 ZINC000005595750 425626026 /nfs/dbraw/zinc/62/60/26/425626026.db2.gz 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ZINC000025189942 425802506 /nfs/dbraw/zinc/80/25/06/425802506.db2.gz DWSPTECLOUPLOY-UHFFFAOYSA-N 0 0 320.348 2.938 50 30 DFEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000025723415 425808305 /nfs/dbraw/zinc/80/83/05/425808305.db2.gz ZOIPFFUVGMVQGE-LXKHFVGGSA-N 0 0 304.430 2.850 50 30 endogenous,in-man DFEARN COc1ccnc(NC=NOCc2ccc(Cl)cc2)c1C#N ZINC000013136354 425749835 /nfs/dbraw/zinc/74/98/35/425749835.db2.gz LSGZNFYSHVXPEG-UHFFFAOYSA-N 0 0 316.748 2.996 50 30 DFEARN C=CCn1cnc2c3cc4c(nc3oc2c1=O)CC(C)(C)OC4 ZINC000013217773 425750211 /nfs/dbraw/zinc/75/02/11/425750211.db2.gz TURLDEMDSBEWAT-UHFFFAOYSA-N 0 0 311.341 2.575 50 30 DFEARN Cc1csc(C2=C(N)N(CCC3=CCCCC3)CC2=O)n1 ZINC000013692233 425758898 /nfs/dbraw/zinc/75/88/98/425758898.db2.gz BIQNEXZOXCVUCA-UHFFFAOYSA-N 0 0 303.431 2.854 50 30 DFEARN C#CCN1C(=O)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O ZINC000013939726 425763090 /nfs/dbraw/zinc/76/30/90/425763090.db2.gz LSNBQBMFHRMVOK-LCYFTJDESA-N 0 0 317.366 2.682 50 30 DFEARN N#Cc1cccc(NC(=O)CCNC(=O)Nc2ccccc2)c1 ZINC000014069454 425766040 /nfs/dbraw/zinc/76/60/40/425766040.db2.gz UNLADCFNQQDMMT-UHFFFAOYSA-N 0 0 308.341 2.709 50 30 DFEARN C[C@@H](Nc1ccc(C#N)cn1)c1ccc(S(C)(=O)=O)cc1 ZINC000044893368 425858200 /nfs/dbraw/zinc/85/82/00/425858200.db2.gz NNVDQXONWIENIS-LLVKDONJSA-N 0 0 301.371 2.530 50 30 DFEARN N#Cc1ccc(Cn2nc(-c3ccccc3F)ccc2=O)cc1 ZINC000044893683 425858384 /nfs/dbraw/zinc/85/83/84/425858384.db2.gz QBTFRGRSTBQZJO-UHFFFAOYSA-N 0 0 305.312 2.969 50 30 DFEARN N#Cc1ccc(N2CCCN(C(=O)Nc3cccnc3)CC2)cc1 ZINC000044972788 425859257 /nfs/dbraw/zinc/85/92/57/425859257.db2.gz POAHRPRHBSGFKF-UHFFFAOYSA-N 0 0 321.384 2.697 50 30 DFEARN N#Cc1cccc(NC(=O)CCSc2nnc3ccccn32)c1 ZINC000026368073 425812072 /nfs/dbraw/zinc/81/20/72/425812072.db2.gz GPQKMQXEPCAHGU-UHFFFAOYSA-N 0 0 323.381 2.722 50 30 DFEARN N#Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1OCC(F)(F)F ZINC000032931169 425840586 /nfs/dbraw/zinc/84/05/86/425840586.db2.gz DVYXXTXWJVCRSA-LBPRGKRZSA-N 0 0 314.263 2.617 50 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184093730 /nfs/dbraw/zinc/09/37/30/184093730.db2.gz GBCWPNJIXYLIIU-FPYGCLRLSA-N 0 0 310.332 2.949 50 30 DFEARN N#Cc1cccc(C(=O)NCc2nc(-c3ccccc3)c[nH]2)c1 ZINC000058223339 184090113 /nfs/dbraw/zinc/09/01/13/184090113.db2.gz GCXZPNITBXSIKH-UHFFFAOYSA-N 0 0 302.337 2.878 50 30 DFEARN C=CCSCC(=O)NC[C@@H]1CCN(c2ccccc2OC)C1 ZINC000058369305 184109777 /nfs/dbraw/zinc/10/97/77/184109777.db2.gz CVGUNQBJEVKTMT-AWEZNQCLSA-N 0 0 320.458 2.557 50 30 DFEARN N#Cc1cc(F)c(NCCNC(=O)c2cccs2)c(F)c1 ZINC000058268395 184098021 /nfs/dbraw/zinc/09/80/21/184098021.db2.gz QGCKBWDUHDZBRZ-UHFFFAOYSA-N 0 0 307.325 2.740 50 30 DFEARN Cc1nc2ccc(C(=O)N(CCC#N)CCC#N)cc2nc1C ZINC000058328802 184105707 /nfs/dbraw/zinc/10/57/07/184105707.db2.gz AEVOMTRIQSBGOG-UHFFFAOYSA-N 0 0 307.357 2.516 50 30 DFEARN O=C(N=C1NCC(=O)N1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000058332039 184106872 /nfs/dbraw/zinc/10/68/72/184106872.db2.gz VWYGYXYGJBJZOW-UHFFFAOYSA-N 0 0 303.705 2.656 50 30 DFEARN CCOc1ccc(CCC(=O)N[C@@]2(C#N)CCSC2)cc1 ZINC000058393847 184112499 /nfs/dbraw/zinc/11/24/99/184112499.db2.gz HJCKSDOMKFVYLS-MRXNPFEDSA-N 0 0 304.415 2.533 50 30 DFEARN COc1ccc(OC)c([C@@H](O)CNc2ccc(C#N)cc2F)c1 ZINC000058416980 184115207 /nfs/dbraw/zinc/11/52/07/184115207.db2.gz QXBRLQDNMCOWFE-INIZCTEOSA-N 0 0 316.332 2.860 50 30 DFEARN C=CCn1c(=O)oc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000064894711 184305693 /nfs/dbraw/zinc/30/56/93/184305693.db2.gz YSJIVFQFUTVVBN-UHFFFAOYSA-N 0 0 300.358 2.843 50 30 DFEARN C=CCOc1ccc(CN[C@@H](C)c2nc[nH]n2)c(OCC=C)c1 ZINC000065387784 184334128 /nfs/dbraw/zinc/33/41/28/184334128.db2.gz MHPGKUQKHATRRU-ZDUSSCGKSA-N 0 0 314.389 2.785 50 30 DFEARN COc1ccccc1OCCNC(=O)Nc1ccccc1C#N ZINC000069455243 184516300 /nfs/dbraw/zinc/51/63/00/184516300.db2.gz BMCQMFBJQJDSDP-UHFFFAOYSA-N 0 0 311.341 2.767 50 30 DFEARN C=C(C)CN(CC)C(=O)CNc1cc(C(=O)N(C)C)ccc1C ZINC000069324917 184507325 /nfs/dbraw/zinc/50/73/25/184507325.db2.gz SDSLYJIFOQDFOT-UHFFFAOYSA-N 0 0 317.433 2.533 50 30 DFEARN CC[C@H](C#N)NC(=O)[C@H](C)Oc1ccccc1C(F)(F)F ZINC000069563568 184526253 /nfs/dbraw/zinc/52/62/53/184526253.db2.gz YGLVXYXVSSIJKN-VHSXEESVSA-N 0 0 300.280 2.891 50 30 DFEARN Cc1cc([C@@H]2CCCN2CC(=O)Nc2cccc(C#N)c2)no1 ZINC000027880814 542428348 /nfs/dbraw/zinc/42/83/48/542428348.db2.gz JKZPLBALHJUVDO-INIZCTEOSA-N 0 0 310.357 2.630 50 30 DFEARN C=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1 ZINC000001124900 256514092 /nfs/dbraw/zinc/51/40/92/256514092.db2.gz IMNADKVODKTDMY-UHFFFAOYSA-N 0 0 321.377 2.725 50 30 DFEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc2ccccc2o1 ZINC000007979013 256522191 /nfs/dbraw/zinc/52/21/91/256522191.db2.gz FAWHFYAZKOXRET-QGZVFWFLSA-N 0 0 314.341 2.644 50 30 DFEARN CC(C)Cn1ncc(C(=O)N(C)C2(C#N)CCC2)c1C(F)F ZINC000096005837 256550993 /nfs/dbraw/zinc/55/09/93/256550993.db2.gz SLAMPRDSKFPTQS-UHFFFAOYSA-N 0 0 310.348 2.995 50 30 DFEARN CC(NCCc1ccccc1)=C1C(=O)O[C@H](c2ccccc2)C1=O ZINC000100319902 256562105 /nfs/dbraw/zinc/56/21/05/256562105.db2.gz IPOCIGXYIPSDIV-DQSGYLJSSA-N 0 0 321.376 2.960 50 30 DFEARN CNC(C)=C(C(=O)OC)C(=O)c1ccc(Cl)cc1Cl ZINC000100298859 256562308 /nfs/dbraw/zinc/56/23/08/256562308.db2.gz OTSDNXRQUNRWDO-XFFZJAGNSA-N 0 0 302.157 2.843 50 30 DFEARN C/C(NC(=O)c1c(C)cc(=O)oc1C)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100745855 256565289 /nfs/dbraw/zinc/56/52/89/256565289.db2.gz MDGQZQOQALZQLQ-GHMXFTRZSA-N 0 0 315.369 2.505 50 30 DFEARN Cn1c(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cc2ccccc21 ZINC000103277199 256575024 /nfs/dbraw/zinc/57/50/24/256575024.db2.gz KANUNYUUYYBWEK-CYBMUJFWSA-N 0 0 318.336 2.534 50 30 DFEARN C#CCNC(=O)c1ccccc1NCc1ccc(C#N)cc1OC ZINC000179456282 256591019 /nfs/dbraw/zinc/59/10/19/256591019.db2.gz AYUQCMGJWZETHC-UHFFFAOYSA-N 0 0 319.364 2.542 50 30 DFEARN C[C@@]12CC[C@H](O)[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1C[C@H]2O ZINC000257345934 256623245 /nfs/dbraw/zinc/62/32/45/256623245.db2.gz NGLDPSIPCZPWNW-DWQYQCALSA-N 0 0 304.430 2.850 50 30 DFEARN N#C[C@H]1CSCCN1C(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000271822277 257237534 /nfs/dbraw/zinc/23/75/34/257237534.db2.gz AKMNATYJDNBNBX-QMMMGPOBSA-N 0 0 316.213 2.657 50 30 DFEARN C#CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 ZINC000521396476 257240055 /nfs/dbraw/zinc/24/00/55/257240055.db2.gz TZRVYHDWUGBXGB-UHFFFAOYSA-N 0 0 319.788 2.987 50 30 DFEARN N#C[C@H]1CCCN(C(=O)c2ccc(-c3ncccc3N)cc2)C1 ZINC000426517789 257247732 /nfs/dbraw/zinc/24/77/32/257247732.db2.gz GCTUHHVQIYQBOB-CYBMUJFWSA-N 0 0 306.369 2.707 50 30 DFEARN CC(C)c1noc([C@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)n1 ZINC000426421346 257250497 /nfs/dbraw/zinc/25/04/97/257250497.db2.gz WJPAGKDBZBGODU-CYBMUJFWSA-N 0 0 313.361 2.760 50 30 DFEARN CC(C)(C)OC(=O)NCCC(=O)N[C@H](CC#N)c1ccccc1 ZINC000408513995 257256418 /nfs/dbraw/zinc/25/64/18/257256418.db2.gz PVGSJUMIZPROKK-CQSZACIVSA-N 0 0 317.389 2.672 50 30 DFEARN CNC(=O)[C@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N ZINC000390833813 257260554 /nfs/dbraw/zinc/26/05/54/257260554.db2.gz NLQOVRGEGAGSTB-AAEUAGOBSA-N 0 0 322.206 2.647 50 30 DFEARN CNC(=O)[C@H]1CCC[C@H]1Nc1ccc(Br)cc1C#N ZINC000390833815 257260644 /nfs/dbraw/zinc/26/06/44/257260644.db2.gz NLQOVRGEGAGSTB-WCQYABFASA-N 0 0 322.206 2.647 50 30 DFEARN C=CCN1CCN(C(=O)[C@H](C)Oc2cccc3ccccc32)CC1 ZINC000012380421 257263254 /nfs/dbraw/zinc/26/32/54/257263254.db2.gz QNSWCWBLZOLSTH-INIZCTEOSA-N 0 0 324.424 2.937 50 30 DFEARN C=CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000007895085 257263277 /nfs/dbraw/zinc/26/32/77/257263277.db2.gz GVZJYNIJNFDYCJ-UHFFFAOYSA-N 0 0 320.348 2.502 50 30 DFEARN Cn1nccc1[C@@H]1OCC[C@H]1C(=O)NC[C@]1(C)CCCS1 ZINC000328629499 257263529 /nfs/dbraw/zinc/26/35/29/257263529.db2.gz OVOOMOJKBCOFAZ-KYOSRNDESA-N 0 0 309.435 2.740 50 30 DFEARN Cc1cc(C(=O)N[C@@H]2CCO[C@@H](c3cncn3C)C2)c(C)o1 ZINC000328629896 257263602 /nfs/dbraw/zinc/26/36/02/257263602.db2.gz PHNXFJPLKYPTPL-IUODEOHRSA-N 0 0 303.362 2.855 50 30 DFEARN C=CCn1c(N)nnc1SCC(=O)c1ccc2c(c1)CCC2 ZINC000012986952 257263762 /nfs/dbraw/zinc/26/37/62/257263762.db2.gz KDOUCXLYZVFZIH-UHFFFAOYSA-N 0 0 314.414 2.510 50 30 DFEARN Cc1cscc1C(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1C ZINC000328615470 257264058 /nfs/dbraw/zinc/26/40/58/257264058.db2.gz YOBVJQOVMUOQLF-UONOGXRCSA-N 0 0 305.403 2.933 50 30 DFEARN CC(=O)Nc1ccn([C@H]2CCN(C(=O)c3oc(C)cc3C)C2)n1 ZINC000328615797 257264188 /nfs/dbraw/zinc/26/41/88/257264188.db2.gz ZJAATSASGXRYAB-ZDUSSCGKSA-N 0 0 316.361 2.788 50 30 DFEARN CCn1cc([C@H]2OCCC[C@@H]2NC(=O)[C@H](C)OCC2CC2)cn1 ZINC000328619960 257264745 /nfs/dbraw/zinc/26/47/45/257264745.db2.gz GOJLJNAKBMASMT-VBNZEHGJSA-N 0 0 321.421 2.895 50 30 DFEARN Cc1cccc(CNC(=O)CN2CCC[C@]23CCNC3=O)c1 ZINC000328596853 257265021 /nfs/dbraw/zinc/26/50/21/257265021.db2.gz AWDCGOJCLHEUAM-QGZVFWFLSA-N 0 0 301.390 2.646 50 30 DFEARN O=C(NC[C@@H]1CCCOC1)[C@H]1CSC(c2ccccc2O)=N1 ZINC000328597632 257265072 /nfs/dbraw/zinc/26/50/72/257265072.db2.gz IGNDHDPOOTUOMR-WCQYABFASA-N 0 0 320.414 2.637 50 30 DFEARN CC(=O)Nc1ccn([C@@H]2CCN(C(=O)c3ccc(C)s3)C2)n1 ZINC000328610303 257265078 /nfs/dbraw/zinc/26/50/78/257265078.db2.gz HGVCYFRYLUXYDD-GFCCVEGCSA-N 0 0 318.402 2.948 50 30 DFEARN Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)Cc1ccoc1 ZINC000328608390 257265281 /nfs/dbraw/zinc/26/52/81/257265281.db2.gz AGUIIZWXRAOUEL-BBRMVZONSA-N 0 0 303.362 2.659 50 30 DFEARN CS[C@@H]1CCN(CC(=O)Nc2ccc(NC(C)=O)cc2)C1 ZINC000328596939 257265379 /nfs/dbraw/zinc/26/53/79/257265379.db2.gz BRPDAORUQOUGAO-CQSZACIVSA-N 0 0 307.419 2.670 50 30 DFEARN CC1=CCCN(C(=O)[C@H]2CCCN2C(=O)Nc2ccccc2)C1 ZINC000328587670 257265847 /nfs/dbraw/zinc/26/58/47/257265847.db2.gz FBKXETYTDRFVPH-MRXNPFEDSA-N 0 0 313.401 2.875 50 30 DFEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 ZINC000002836726 257266196 /nfs/dbraw/zinc/26/61/96/257266196.db2.gz KIGJOHROSTYMMW-UHFFFAOYSA-N 0 0 310.353 2.863 50 30 DFEARN CCCCCCC/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000113489708 542567764 /nfs/dbraw/zinc/56/77/64/542567764.db2.gz MITAQTMTDSXVQD-AYJWMTRPSA-O 0 0 314.446 2.996 50 30 DFEARN N#Cc1cc(Cl)ccc1N1CCC[C@H](C(=O)NC2CC2)C1 ZINC000069621135 184826988 /nfs/dbraw/zinc/82/69/88/184826988.db2.gz KKUCSVUUMIJFPC-NSHDSACASA-N 0 0 303.793 2.707 50 30 DFEARN C[C@@H]1CN(c2c(C#N)cnc3ccc(OC(F)F)cc32)CCO1 ZINC000071939133 184910444 /nfs/dbraw/zinc/91/04/44/184910444.db2.gz SHTAVWAQFZGFBP-SNVBAGLBSA-N 0 0 319.311 2.933 50 30 DFEARN CC(C)[C@@H](Sc1cc(C#N)ccn1)C(=O)NCc1ccco1 ZINC000125705140 195777856 /nfs/dbraw/zinc/77/78/56/195777856.db2.gz FICLZWAAUPYEAZ-OAHLLOKOSA-N 0 0 315.398 2.979 50 30 DFEARN C[C@@H](CC#N)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1 ZINC000052110097 425884178 /nfs/dbraw/zinc/88/41/78/425884178.db2.gz OCDGMXSLNIUPMP-NSHDSACASA-N 0 0 309.772 2.539 50 30 DFEARN NS(=O)(=O)c1ccc(/C=C/C=C\C(=O)c2ccccc2)cc1 ZINC000169619100 542755562 /nfs/dbraw/zinc/75/55/62/542755562.db2.gz HUWZFVXNSFIUHG-FBTALVJDSA-N 0 0 313.378 2.786 50 30 DFEARN CON1C(=O)CS/C1=N\c1ccc(Br)cc1 ZINC000004509614 285528355 /nfs/dbraw/zinc/52/83/55/285528355.db2.gz WVZKGWGWQRVULK-BENRWUELSA-N 0 0 301.165 2.573 50 30 DFEARN COc1cccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1 ZINC000001390030 134444503 /nfs/dbraw/zinc/44/45/03/134444503.db2.gz JAYBVPXSRIVJNK-UHFFFAOYSA-N 0 0 321.380 2.529 50 30 DFEARN Cc1cc2ccccc2n1CCNC(=O)c1cc(C#N)cn1C ZINC000215718082 542872815 /nfs/dbraw/zinc/87/28/15/542872815.db2.gz PBPHGTRCONSIOY-UHFFFAOYSA-N 0 0 306.369 2.590 50 30 DFEARN N#Cc1cccnc1N1CCC[C@H](C(=O)NC2CCCCC2)C1 ZINC000058181219 134792945 /nfs/dbraw/zinc/79/29/45/134792945.db2.gz HCLUDRLFDWAMML-HNNXBMFYSA-N 0 0 312.417 2.619 50 30 DFEARN CS(=O)(=O)c1nc(C23CC4CC(CC(C4)C2)C3)ccc1C#N ZINC000004099778 286645056 /nfs/dbraw/zinc/64/50/56/286645056.db2.gz XTHBSZSVUMIAPN-UHFFFAOYSA-N 0 0 316.426 2.825 50 30 DFEARN N#Cc1cccnc1N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000129363665 196042716 /nfs/dbraw/zinc/04/27/16/196042716.db2.gz ZMKAULXPORFVDU-SWLSCSKDSA-N 0 0 301.296 2.544 50 30 DFEARN N#Cc1ccccc1N1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000053609504 425888330 /nfs/dbraw/zinc/88/83/30/425888330.db2.gz VTJXOANALMENOQ-UHFFFAOYSA-N 0 0 323.400 2.531 50 30 DFEARN CC(C)CC(=O)N1CCN(c2nc(C(C)C)ccc2C#N)CC1 ZINC000670444374 544040937 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425763142 /nfs/dbraw/zinc/76/31/42/425763142.db2.gz FMBWXWJAWGGINB-RCCFBDPRSA-N 0 0 300.402 2.887 50 30 DFEARN C=CCOc1ccc(/C=C/C(=O)Nc2ccn(C)n2)cc1OC ZINC000044872008 425858145 /nfs/dbraw/zinc/85/81/45/425858145.db2.gz SSNLJENFKPWRCX-SOFGYWHQSA-N 0 0 313.357 2.645 50 30 DFEARN COc1ccc2cc(C=NNc3ncnc4nc[nH]c43)ccc2c1 ZINC000044928574 425858783 /nfs/dbraw/zinc/85/87/83/425858783.db2.gz QEBRCACGGVXHPJ-GZIVZEMBSA-N 0 0 318.340 2.961 50 30 DFEARN COC(=O)C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C)cc1 ZINC000031099811 425833984 /nfs/dbraw/zinc/83/39/84/425833984.db2.gz LWKUHWVECDDNON-QGZVFWFLSA-N 0 0 322.364 2.901 50 30 DFEARN N#Cc1cccc(C(=O)NCc2cccc(N3CCCC3=O)c2)c1 ZINC000032310965 425838522 /nfs/dbraw/zinc/83/85/22/425838522.db2.gz ILNDALLBQZZNPN-UHFFFAOYSA-N 0 0 319.364 2.615 50 30 DFEARN C=C(C)COC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000032666460 425839294 /nfs/dbraw/zinc/83/92/94/425839294.db2.gz LSPMQQPJVZIBGA-OAHLLOKOSA-N 0 0 305.374 2.569 50 30 DFEARN C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1sccc1C#N ZINC000032774232 425839760 /nfs/dbraw/zinc/83/97/60/425839760.db2.gz RRKUCGKLZFRLMJ-VIFPVBQESA-N 0 0 316.338 2.509 50 30 DFEARN CCOc1cc(C#N)ccc1OCc1occc1C(=O)OC ZINC000032898778 425840433 /nfs/dbraw/zinc/84/04/33/425840433.db2.gz UVZWHYIYIVUFKG-UHFFFAOYSA-N 0 0 301.298 2.916 50 30 DFEARN C=CCO[C@@H]1CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 ZINC000036314537 425845458 /nfs/dbraw/zinc/84/54/58/425845458.db2.gz YAMUFPQTNUARFD-CQSZACIVSA-N 0 0 305.374 2.511 50 30 DFEARN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(C#N)c1 ZINC000036397271 425845783 /nfs/dbraw/zinc/84/57/83/425845783.db2.gz RUIWQFAOBYNAIH-KBMXLJTQSA-N 0 0 312.369 2.505 50 30 DFEARN N#CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1F ZINC000037985400 425849856 /nfs/dbraw/zinc/84/98/56/425849856.db2.gz BMKNDIXWQRIMLR-UHFFFAOYSA-N 0 0 304.346 2.540 50 30 DFEARN Cc1ccc(C(=O)NCCNc2cccc(F)c2C#N)s1 ZINC000047341159 425869174 /nfs/dbraw/zinc/86/91/74/425869174.db2.gz GYJHPEIGGUCVEZ-UHFFFAOYSA-N 0 0 303.362 2.909 50 30 DFEARN C[C@@H](NC(=O)NCc1cn2ccccc2n1)c1ccc(C#N)cc1 ZINC000048016823 425872641 /nfs/dbraw/zinc/87/26/41/425872641.db2.gz OHDNSXYPRLKOEA-CYBMUJFWSA-N 0 0 319.368 2.766 50 30 DFEARN CCN(CC(=O)NCCC#N)Cc1ccc(Cl)c(Cl)c1 ZINC000048611031 425876433 /nfs/dbraw/zinc/87/64/33/425876433.db2.gz YGVCKMBEVILMRG-UHFFFAOYSA-N 0 0 314.216 2.845 50 30 DFEARN COc1cc(C=CC(=O)[C@H](C#N)c2ccccn2)cc(OC)c1 ZINC000049456710 425879209 /nfs/dbraw/zinc/87/92/09/425879209.db2.gz PSYFKKALUWVMCS-FYCOFBDGSA-N 0 0 308.337 2.988 50 30 DFEARN Cc1ccc(Nc2nnc([C@@H](C#N)NC(=O)C(C)C)s2)cc1 ZINC000071195140 425983160 /nfs/dbraw/zinc/98/31/60/425983160.db2.gz TWALYFYQXMVYFU-GFCCVEGCSA-N 0 0 315.402 2.927 50 30 DFEARN CCCCNC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000071803102 425989756 /nfs/dbraw/zinc/98/97/56/425989756.db2.gz RRJJUYBKMALVRA-UHFFFAOYSA-N 0 0 301.390 2.911 50 30 DFEARN N#Cc1ccc(N2CCCN(Cc3nnc(C4CC4)o3)CC2)cc1 ZINC000071824736 425992312 /nfs/dbraw/zinc/99/23/12/425992312.db2.gz PGIRRQMHBIRIBA-UHFFFAOYSA-N 0 0 323.400 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DFEARN N#Cc1ccc(N2CCN(C(=O)[C@H]3CC=CCC3)CC2)c(F)c1 ZINC000069434247 425939615 /nfs/dbraw/zinc/93/96/15/425939615.db2.gz LUXKHPFXYWLVMB-HNNXBMFYSA-N 0 0 313.376 2.702 50 30 DFEARN N#Cc1ccc(OCCN2CCc3c(ncn3C3CC3)C2)cc1 ZINC000069444127 425940497 /nfs/dbraw/zinc/94/04/97/425940497.db2.gz QSXVVZYIGQGBLQ-UHFFFAOYSA-N 0 0 308.385 2.527 50 30 DFEARN Cc1cc(C)n(Cc2cccc(C(=O)N(C)C[C@@H](C)C#N)c2)n1 ZINC000069453083 425940999 /nfs/dbraw/zinc/94/09/99/425940999.db2.gz LWAJVLXHVQVMFT-ZDUSSCGKSA-N 0 0 310.401 2.780 50 30 DFEARN CCCCCCCCNC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1 ZINC000103461608 425948633 /nfs/dbraw/zinc/94/86/33/425948633.db2.gz WHGXNQLZRICPHH-IAGOWNOFSA-N 0 0 316.445 2.993 50 30 DFEARN COc1cccc(NC(=O)[C@@H](C#N)C(=O)CCc2ccco2)c1 ZINC000103503669 425951282 /nfs/dbraw/zinc/95/12/82/425951282.db2.gz VOUFAKGLHFKVQI-HNNXBMFYSA-N 0 0 312.325 2.568 50 30 DFEARN N#C[C@H](C(=O)CCc1ccc(F)cc1)C(=O)Nc1ccccn1 ZINC000103717550 425953656 /nfs/dbraw/zinc/95/36/56/425953656.db2.gz 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LRRJSEPHXIRQGZ-YBFXNURJSA-N 0 0 316.368 3.286 50 30 DFEARN COc1ccc(C=NN2C(=S)N=NC2c2ccncc2)cc1 ZINC000001246354 425577180 /nfs/dbraw/zinc/57/71/80/425577180.db2.gz GNKGTSWMLPJLDM-LICLKQGHSA-N 0 0 311.370 2.520 50 30 DFEARN CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)CCCC1=O ZINC000001425777 425580691 /nfs/dbraw/zinc/58/06/91/425580691.db2.gz CANWRCHVDARGEV-UHFFFAOYSA-N 0 0 311.385 2.681 50 30 DFEARN CCN1/C(=N/Cc2cccnc2)SC[C@@]1(O)c1ccccc1 ZINC000001438921 425581544 /nfs/dbraw/zinc/58/15/44/425581544.db2.gz ZKCCTAUQIBJOET-KAKMCVKYSA-N 0 0 313.426 2.852 50 30 DFEARN O=[N+]([O-])c1ccc(/C=N/C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002066013 425589254 /nfs/dbraw/zinc/58/92/54/425589254.db2.gz GKJPQYJXPCIVIY-INQNZLQJSA-N 0 0 315.285 2.656 50 30 DFEARN O=C(O/N=C/c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000002065134 425589506 /nfs/dbraw/zinc/58/95/06/425589506.db2.gz RVVGKGXWCDXTCF-OQLLNIDSSA-N 0 0 315.241 2.694 50 30 DFEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc2ccccc2c1 ZINC000002454923 425592582 /nfs/dbraw/zinc/59/25/82/425592582.db2.gz JKTAFVXEGCZYMK-UHFFFAOYSA-N 0 0 313.382 2.658 50 30 DFEARN Fc1ccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000002506503 425595264 /nfs/dbraw/zinc/59/52/64/425595264.db2.gz PCUPFSYVZCGPGM-CAOOACKPSA-N 0 0 317.345 2.875 50 30 DFEARN CCOC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002575688 425596967 /nfs/dbraw/zinc/59/69/67/425596967.db2.gz XZCXOZHXSNSXCU-VIFPVBQESA-N 0 0 302.208 2.784 50 30 DFEARN Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000003218252 425611506 /nfs/dbraw/zinc/61/15/06/425611506.db2.gz UIFZAWMCTUPAFW-UHFFFAOYSA-N 0 0 306.778 2.676 50 30 DFEARN CCOC(=O)C1CCN(/C=C/C(=O)c2ccc(C)cc2)CC1 ZINC000002790843 425604197 /nfs/dbraw/zinc/60/41/97/425604197.db2.gz YBTIWRQJDLJTNJ-JLHYYAGUSA-N 0 0 301.386 2.967 50 30 DFEARN COc1ccccc1N1CCN(/N=C/c2cccs2)CC1 ZINC000000248092 425547710 /nfs/dbraw/zinc/54/77/10/425547710.db2.gz HIBJUCFRZWONHR-GHRIWEEISA-N 0 0 301.415 2.913 50 30 DFEARN Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C1CC1 ZINC000007617318 425647279 /nfs/dbraw/zinc/64/72/79/425647279.db2.gz VZNNNSOYXWNYBL-UHFFFAOYSA-N 0 0 313.386 2.524 50 30 DFEARN COc1cc(C#N)ccc1O[C@@H](C)C(=O)N(C(C)C)C(C)C ZINC000007858471 425653840 /nfs/dbraw/zinc/65/38/40/425653840.db2.gz QPHIAQVNQJEJRJ-ZDUSSCGKSA-N 0 0 304.390 2.980 50 30 DFEARN N#Cc1ccccc1OCC(=O)OCCOc1ccc(F)cc1 ZINC000008142085 425661604 /nfs/dbraw/zinc/66/16/04/425661604.db2.gz DMVMCPHDXOFTJN-UHFFFAOYSA-N 0 0 315.300 2.698 50 30 DFEARN CC(=O)Nc1ccc(O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000008429849 425668415 /nfs/dbraw/zinc/66/84/15/425668415.db2.gz TUHBEFZUVFUOJX-GFCCVEGCSA-N 0 0 323.352 2.923 50 30 DFEARN Cc1ccsc1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000008512993 425668921 /nfs/dbraw/zinc/66/89/21/425668921.db2.gz MLDHSGCTNUGZQP-UHFFFAOYSA-N 0 0 306.412 2.749 50 30 DFEARN N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 ZINC000008782702 425677508 /nfs/dbraw/zinc/67/75/08/425677508.db2.gz IHNONTUXJVUOEK-UHFFFAOYSA-N 0 0 319.320 2.562 50 30 biogenic,in-vitro DFEARN C=CCSc1nnc(CC(OC)OC)n1-c1ccccc1 ZINC000003189649 425612034 /nfs/dbraw/zinc/61/20/34/425612034.db2.gz LDVBDBQWZCIOLV-UHFFFAOYSA-N 0 0 305.403 2.707 50 30 DFEARN CC1(c2ccc3c(c2)c(C#N)c2ccccc2[n+]3[O-])OCCO1 ZINC000004072831 425617250 /nfs/dbraw/zinc/61/72/50/425617250.db2.gz SVLWMELCZDDTDS-UHFFFAOYSA-N 0 0 306.321 2.718 50 30 DFEARN CCc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N ZINC000005012150 425622499 /nfs/dbraw/zinc/62/24/99/425622499.db2.gz KVCFIHHCPLRCPW-UHFFFAOYSA-N 0 0 318.380 2.842 50 30 DFEARN CC(N=Nc1nn2cnnc2c2ccccc21)c1ccccc1 ZINC000006780408 425630182 /nfs/dbraw/zinc/63/01/82/425630182.db2.gz CWAQMFDZGBXBHP-XDHOZWIPSA-N 0 0 302.341 3.114 50 30 DFEARN Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3CC=C[C@H]3C2(C)C)cc1 ZINC000006923466 425631549 /nfs/dbraw/zinc/63/15/49/425631549.db2.gz SPKYUHZUMBVGAS-MEPBHOGMSA-N 0 0 304.415 2.861 50 30 DFEARN C=CCNC(=O)CSc1nnc(-c2ccco2)n1CC(C)C ZINC000007007815 425633772 /nfs/dbraw/zinc/63/37/72/425633772.db2.gz RENMLJLIVPVVSM-UHFFFAOYSA-N 0 0 320.418 2.588 50 30 DFEARN Cc1nc(SCC(=O)NCC(F)(F)F)c(C#N)c(C)c1C ZINC000007058840 425634499 /nfs/dbraw/zinc/63/44/99/425634499.db2.gz PIZJIIDSTOJEJE-UHFFFAOYSA-N 0 0 317.336 2.649 50 30 DFEARN Cc1nc(SCC(=O)N[C@@](C)(C#N)C(C)C)nc(C)c1C ZINC000007252886 425639107 /nfs/dbraw/zinc/63/91/07/425639107.db2.gz JPICJOMUQHXADG-HNNXBMFYSA-N 0 0 306.435 2.548 50 30 DFEARN N#CC1(NC(=O)CN2CCCSc3ccccc32)CCCC1 ZINC000007274075 425639364 /nfs/dbraw/zinc/63/93/64/425639364.db2.gz ZCNQDYGJTVOINZ-UHFFFAOYSA-N 0 0 315.442 2.941 50 30 DFEARN C#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)c1 ZINC000012918099 425743116 /nfs/dbraw/zinc/74/31/16/425743116.db2.gz BFWPCHIZRIALCA-HNNXBMFYSA-N 0 0 322.364 2.752 50 30 DFEARN COc1cc(C#N)ccc1O[C@H](C)c1nc2ccccc2c(=O)[nH]1 ZINC000012913488 425743383 /nfs/dbraw/zinc/74/33/83/425743383.db2.gz LGQCNLRIWRTRST-LLVKDONJSA-N 0 0 321.336 2.943 50 30 DFEARN COc1ccc2c(c1)CCCN2CC(=O)Nc1ccccc1C#N ZINC000009368693 425688075 /nfs/dbraw/zinc/68/80/75/425688075.db2.gz RKRNKYJWHLVHCG-UHFFFAOYSA-N 0 0 321.380 2.958 50 30 DFEARN C=CCSc1nnc(NC(=O)c2cccnc2OCC)s1 ZINC000009576256 425691272 /nfs/dbraw/zinc/69/12/72/425691272.db2.gz DFQULPIHISOVRE-UHFFFAOYSA-N 0 0 322.415 2.862 50 30 DFEARN N#Cc1ccc(OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1 ZINC000009913047 425696737 /nfs/dbraw/zinc/69/67/37/425696737.db2.gz BHXUFCMGJAYHBR-UHFFFAOYSA-N 0 0 315.260 2.623 50 30 DFEARN O=C1Nc2cc3c(cc2C1=NOCc1ccccc1)OCCO3 ZINC000010840814 425704920 /nfs/dbraw/zinc/70/49/20/425704920.db2.gz BGRDFPBBSSJJKP-UHFFFAOYSA-N 0 0 310.309 2.980 50 30 DFEARN COc1cccc(C(=O)COC(=O)CCc2ccc(C#N)cc2)c1 ZINC000012954676 425744301 /nfs/dbraw/zinc/74/43/01/425744301.db2.gz BYOSIFIKPPNBMX-UHFFFAOYSA-N 0 0 323.348 2.926 50 30 DFEARN N#Cc1c2c(sc1NC(=O)Cn1ccnc1)CCCCC2 ZINC000010809453 425705451 /nfs/dbraw/zinc/70/54/51/425705451.db2.gz PYYYEAZNDWHGMM-UHFFFAOYSA-N 0 0 300.387 2.724 50 30 DFEARN COc1cc(/C=C2\Cc3c(cccc3O)C2=O)cc(OC)c1O ZINC000011335966 425708856 /nfs/dbraw/zinc/70/88/56/425708856.db2.gz HSRKPMRDVDEBEJ-IZZDOVSWSA-N 0 0 312.321 2.937 50 30 DFEARN Cn1ncc2c1ncnc2SCc1cn2ccccc2c1C#N ZINC000011685929 425710265 /nfs/dbraw/zinc/71/02/65/425710265.db2.gz RTNBWXMEUSFSMN-UHFFFAOYSA-N 0 0 320.381 2.780 50 30 DFEARN S=C(NN=Cc1ccc2ncccc2c1)Nc1cccnc1 ZINC000012511209 425728793 /nfs/dbraw/zinc/72/87/93/425728793.db2.gz OFWOKNMDCBXJTJ-UHFFFAOYSA-N 0 0 307.382 2.950 50 30 DFEARN C=CCNC(=O)CSc1n[nH]c(C=Cc2ccc(F)cc2)n1 ZINC000014897791 425777110 /nfs/dbraw/zinc/77/71/10/425777110.db2.gz SMEOLTSAPWEEPQ-VMPITWQZSA-N 0 0 318.377 2.509 50 30 DFEARN C=CCn1c(SCC(=O)OC)nnc1-c1cccc(C)c1 ZINC000017030964 425786921 /nfs/dbraw/zinc/78/69/21/425786921.db2.gz SQCGGXCRNWIOQY-UHFFFAOYSA-N 0 0 303.387 2.705 50 30 DFEARN COc1ccc(O[C@H](C)C(=O)N(C)Cc2cccc(C#N)c2)cc1 ZINC000025104254 425801186 /nfs/dbraw/zinc/80/11/86/425801186.db2.gz LPVAPVPLUHYFNT-CQSZACIVSA-N 0 0 324.380 2.993 50 30 DFEARN Cc1ccc(CN2CCN(/N=C/c3ccc(O)cc3)CC2)cc1 ZINC000025326468 425804422 /nfs/dbraw/zinc/80/44/22/425804422.db2.gz MIWQHVREJZUFBT-XSFVSMFZSA-N 0 0 309.413 2.852 50 30 DFEARN C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1Cc1cccnc1 ZINC000028343877 425821584 /nfs/dbraw/zinc/82/15/84/425821584.db2.gz GKBKLDCIPWMCGE-LBPRGKRZSA-N 0 0 322.393 2.844 50 30 DFEARN Cc1nnc(NCc2ccccc2Cn2cccn2)c(C#N)c1C ZINC000029431554 425825973 /nfs/dbraw/zinc/82/59/73/425825973.db2.gz BFVYMRLUQJFDAJ-UHFFFAOYSA-N 0 0 318.384 2.822 50 30 DFEARN N#Cc1cccc(C(=O)NCCCN2CCc3ccccc32)c1 ZINC000031253727 425834415 /nfs/dbraw/zinc/83/44/15/425834415.db2.gz APVWWIITALSRIY-UHFFFAOYSA-N 0 0 305.381 2.741 50 30 DFEARN C/C=C/C#CC#C/C=C/C=C/[C@@H](CCOC(C)=O)OC(C)=O ZINC000033963787 425842656 /nfs/dbraw/zinc/84/26/56/425842656.db2.gz PGHCYQUSYHWJAI-MADFGGETSA-N 0 0 300.354 2.567 50 30 biogenic,in-vitro DFEARN COc1ccc(C(O)=Cc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000035324219 425843941 /nfs/dbraw/zinc/84/39/41/425843941.db2.gz GPOGMEYDHRJAQR-UHFFFAOYSA-N 0 0 321.292 2.772 50 30 DFEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1 ZINC000036390362 425845777 /nfs/dbraw/zinc/84/57/77/425845777.db2.gz NWTLPPHVKCEPOC-MBNYWOFBSA-N 0 0 319.371 2.704 50 30 DFEARN N#Cc1cccc(OCCn2cccc(C(F)(F)F)c2=O)c1 ZINC000047370125 425869283 /nfs/dbraw/zinc/86/92/83/425869283.db2.gz UIGLNCMFOSMSCA-UHFFFAOYSA-N 0 0 308.259 2.818 50 30 DFEARN C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 ZINC000047538244 425870424 /nfs/dbraw/zinc/87/04/24/425870424.db2.gz VYDMDSHUVKDZPF-SECBINFHSA-N 0 0 323.312 2.809 50 30 DFEARN Cc1csc(CNC(=O)N[C@@H](C)c2ccc(C#N)cc2)n1 ZINC000048235278 425873773 /nfs/dbraw/zinc/87/37/73/425873773.db2.gz AYAJDUVOLPPPNZ-NSHDSACASA-N 0 0 300.387 2.884 50 30 DFEARN CCc1ccc([C@H](C)NC(=O)CON=C(N)CC(C)C)cc1 ZINC000048287629 425874104 /nfs/dbraw/zinc/87/41/04/425874104.db2.gz ZZAIMSOHAFDWFW-ZDUSSCGKSA-N 0 0 305.422 2.761 50 30 DFEARN C=CCN(CCN1C(=O)CCC1=O)Cc1ccc(Cl)s1 ZINC000048308565 425874361 /nfs/dbraw/zinc/87/43/61/425874361.db2.gz PFDNYHLXHRWOCE-UHFFFAOYSA-N 0 0 312.822 2.539 50 30 DFEARN C=CCc1cc(CNC(=O)c2cccnc2)cc(OC)c1OC ZINC000050527752 425882235 /nfs/dbraw/zinc/88/22/35/425882235.db2.gz KJMBYKHRWUHNRI-UHFFFAOYSA-N 0 0 312.369 2.757 50 30 DFEARN N#Cc1cc(F)c(N2CCCN(CC(F)(F)F)CC2)c(F)c1 ZINC000069415901 425938330 /nfs/dbraw/zinc/93/83/30/425938330.db2.gz NGFBIGMTBATKQQ-UHFFFAOYSA-N 0 0 319.277 2.911 50 30 DFEARN CCC[C@H](NC(=O)c1ccc(C#N)cc1)c1nnc2ccccn21 ZINC000069416329 425938609 /nfs/dbraw/zinc/93/86/09/425938609.db2.gz XNPIDEASPVESGF-HNNXBMFYSA-N 0 0 319.368 2.872 50 30 DFEARN CC(C)C(=O)N[C@H](C#N)c1nnc(Nc2ccccc2)s1 ZINC000071195139 425982896 /nfs/dbraw/zinc/98/28/96/425982896.db2.gz ACFIWGSIRIKAPY-LLVKDONJSA-N 0 0 301.375 2.619 50 30 DFEARN C[C@H]1CN(Cc2cccc(CNc3ncccc3C#N)c2)CCO1 ZINC000071827969 425992162 /nfs/dbraw/zinc/99/21/62/425992162.db2.gz GXLUJBICIOYPNV-HNNXBMFYSA-N 0 0 322.412 2.786 50 30 DFEARN CC(C)(C)n1ccn(CN(CCC#N)C[C@@H]2CCOC2)c1=S ZINC000071856492 425996025 /nfs/dbraw/zinc/99/60/25/425996025.db2.gz LCVXGUHPCXUBJX-AWEZNQCLSA-N 0 0 322.478 2.984 50 30 DFEARN N#CCCN(CCC#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1F 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CCN(CC)C(=O)C(C#N)=C(O)C=C(C)c1ccc(F)cc1 ZINC000103682109 425953560 /nfs/dbraw/zinc/95/35/60/425953560.db2.gz FQSLJYFXWFWJTA-PABFRNLHSA-N 0 0 302.349 2.806 50 30 DFEARN Cc1ccc(CCC(=O)[C@H](C#N)C(=O)Nc2ccccn2)c(C)c1 ZINC000103717520 425953829 /nfs/dbraw/zinc/95/38/29/425953829.db2.gz FQJFKXGUPULHNB-INIZCTEOSA-N 0 0 321.380 2.979 50 30 DFEARN N#Cc1nccnc1NCc1ccnc(N2CCCCCC2)c1 ZINC000069739452 425954975 /nfs/dbraw/zinc/95/49/75/425954975.db2.gz KZNOMEGTHKPGOQ-UHFFFAOYSA-N 0 0 308.389 2.736 50 30 DFEARN C#Cc1cccc(N(Cc2ccccc2)C(=O)[C@@H]2COCCO2)c1 ZINC000069737961 425955068 /nfs/dbraw/zinc/95/50/68/425955068.db2.gz UJYXTHNRDDPISX-IBGZPJMESA-N 0 0 321.376 2.617 50 30 DFEARN C[C@H](SCCC(=O)N(CC#N)CC#N)c1ccc(F)cc1 ZINC000069811805 425959170 /nfs/dbraw/zinc/95/91/70/425959170.db2.gz QPMDCQARTBXRBO-LBPRGKRZSA-N 0 0 305.378 2.886 50 30 DFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 ZINC000104141774 425960219 /nfs/dbraw/zinc/96/02/19/425960219.db2.gz QNHVRTBTWVHWPQ-IBOXJLQUSA-N 0 0 323.348 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/nfs/dbraw/zinc/51/52/33/184515233.db2.gz BZNQYTCFKWZNDP-UHFFFAOYSA-N 0 0 324.340 2.854 50 30 DFEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000027894493 542428176 /nfs/dbraw/zinc/42/81/76/542428176.db2.gz ZVOPYGIVOAONQT-SMDDNHRTSA-N 0 0 313.357 2.548 50 30 DFEARN COc1cccc(C2=N/C(=C\c3cccc(C#N)c3)C(=O)O2)c1 ZINC000014176503 542422891 /nfs/dbraw/zinc/42/28/91/542422891.db2.gz IWBNXSQKSVFCKW-SXGWCWSVSA-N 0 0 304.305 2.911 50 30 DFEARN C=C(Br)CNC(=O)/C=C/c1nc2ccccc2o1 ZINC000049281094 542442961 /nfs/dbraw/zinc/44/29/61/542442961.db2.gz MYFFFNGKWZSJBG-VOTSOKGWSA-N 0 0 307.147 2.866 50 30 DFEARN CN(N=Cc1ccc(Br)cc1)c1ccnc(=S)[nH]1 ZINC000018192070 256527747 /nfs/dbraw/zinc/52/77/47/256527747.db2.gz UWXCCJHBZWRBQS-OVCLIPMQSA-N 0 0 323.219 2.998 50 30 DFEARN C#CCOc1ccccc1OC(=O)c1ccc(CNC(C)=O)cc1 ZINC000071884508 256544002 /nfs/dbraw/zinc/54/40/02/256544002.db2.gz VSBGJYIBSOBHSF-UHFFFAOYSA-N 0 0 323.348 2.554 50 30 DFEARN N#C[C@H]1CSCCN1C(=O)c1ccc(F)cc1C(F)(F)F ZINC000239654512 256602064 /nfs/dbraw/zinc/60/20/64/256602064.db2.gz BODCKAWGPQNUBM-VIFPVBQESA-N 0 0 318.295 2.926 50 30 DFEARN C[C@@H]1CN(C(=O)N[C@H](CCC#N)c2ccccc2)[C@H](C)CO1 ZINC000246025794 256607961 /nfs/dbraw/zinc/60/79/61/256607961.db2.gz VNEGLVAUWJSGIC-IIAWOOMASA-N 0 0 301.390 2.850 50 30 DFEARN CC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OC(F)F)cc1 ZINC000006849170 257233943 /nfs/dbraw/zinc/23/39/43/257233943.db2.gz KFPMVBKMFRZJIR-ZDUSSCGKSA-N 0 0 320.299 2.757 50 30 DFEARN N#Cc1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1 ZINC000021600043 257211273 /nfs/dbraw/zinc/21/12/73/257211273.db2.gz NNIOCBYTMDUFPN-UHFFFAOYSA-N 0 0 305.337 2.937 50 30 DFEARN Cc1ccc(CNS(=O)(=O)CC#N)c(OC2CCCCC2)c1 ZINC000095439799 257272100 /nfs/dbraw/zinc/27/21/00/257272100.db2.gz VDOHYXWXFDHLSH-UHFFFAOYSA-N 0 0 322.430 2.650 50 30 DFEARN C#C[C@H](NC(=O)Cc1c[nH]c2cccc(Cl)c12)[C@H]1CCCO1 ZINC000521394282 257241541 /nfs/dbraw/zinc/24/15/41/257241541.db2.gz YMBFFNILFZTNPR-DZGCQCFKSA-N 0 0 316.788 2.661 50 30 DFEARN C[Si](C)(C)C#Cc1csc(CC(=O)NCc2ccco2)n1 ZINC000408524352 257254732 /nfs/dbraw/zinc/25/47/32/257254732.db2.gz SRTOURQCEZKOLQ-UHFFFAOYSA-N 0 0 318.474 2.824 50 30 DFEARN COC[C@H]1CN(c2c(C#N)cnc3c(Cl)cccc32)CCO1 ZINC000408522961 257254930 /nfs/dbraw/zinc/25/49/30/257254930.db2.gz FNAOFFMVGAHJJU-GFCCVEGCSA-N 0 0 317.776 2.611 50 30 DFEARN C=CC[C@@H](CC)NC(=O)N[C@H](c1cnn(C)c1)C(F)(F)F ZINC000281900259 257256612 /nfs/dbraw/zinc/25/66/12/257256612.db2.gz IANKKVNEMNUHME-GHMZBOCLSA-N 0 0 304.316 2.677 50 30 DFEARN CC#CC(=O)Nc1ccc(Cc2nnc3n2CCCCC3)cc1 ZINC000283932403 257256826 /nfs/dbraw/zinc/25/68/26/257256826.db2.gz YTHWYOUCTLSOEA-UHFFFAOYSA-N 0 0 308.385 2.557 50 30 DFEARN O=[N+]([O-])c1ccccc1C=NN1CCN(Cc2ccccc2)CC1 ZINC000238937438 257260189 /nfs/dbraw/zinc/26/01/89/257260189.db2.gz VKBQZSAOIDUDJG-UHFFFAOYSA-N 0 0 324.384 2.747 50 30 DFEARN CNC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N ZINC000390833816 257260795 /nfs/dbraw/zinc/26/07/95/257260795.db2.gz NLQOVRGEGAGSTB-YPMHNXCESA-N 0 0 322.206 2.647 50 30 DFEARN Cc1nc(CC(=O)N[C@H]2CCCO[C@@H]2c2cnn(C)c2)cs1 ZINC000328642206 257263029 /nfs/dbraw/zinc/26/30/29/257263029.db2.gz YGBCMAVFWAPQLM-DZGCQCFKSA-N 0 0 320.418 2.604 50 30 DFEARN C=CCCC(=O)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 ZINC000012704601 257263507 /nfs/dbraw/zinc/26/35/07/257263507.db2.gz VBZBGNULBJOXCX-OAHLLOKOSA-N 0 0 320.820 2.566 50 30 DFEARN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)c2cccc(C)c2C)C1 ZINC000328649385 257263675 /nfs/dbraw/zinc/26/36/75/257263675.db2.gz VBWYBUISPRUNPN-UHFFFAOYSA-N 0 0 304.390 2.546 50 30 DFEARN CCn1cc([C@H]2OCCC[C@@H]2NC(=O)c2cscn2)cn1 ZINC000328621808 257264232 /nfs/dbraw/zinc/26/42/32/257264232.db2.gz HYYRKCMGUIGATG-WCQYABFASA-N 0 0 306.391 2.584 50 30 DFEARN CC(=O)Nc1ccn([C@H]2CCN(C(=O)C[C@H]3C=CCC3)C2)n1 ZINC000328613817 257264352 /nfs/dbraw/zinc/26/43/52/257264352.db2.gz UGCOKPHQQIPACL-KBPBESRZSA-N 0 0 302.378 2.621 50 30 DFEARN CC(=O)Nc1ccn([C@H]2CCN(Cc3csc(C)n3)C2)n1 ZINC000328624371 257264374 /nfs/dbraw/zinc/26/43/74/257264374.db2.gz 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COC(=O)[C@H](N[C@@H]1CC[C@@H](SC)C1)c1cccc(C#N)c1 ZINC000221837768 542882293 /nfs/dbraw/zinc/88/22/93/542882293.db2.gz RJBDEJWICRXRQA-RBSFLKMASA-N 0 0 304.415 2.646 50 30 DFEARN O=C1ON=C(c2ccccc2)C1=C1NC[C@@H](c2ccccc2)O1 ZINC000252496272 542947308 /nfs/dbraw/zinc/94/73/08/542947308.db2.gz PEYUAJIUSTYQJO-AQTLKONXSA-N 0 0 306.321 2.520 50 30 DFEARN COc1ccc(N2CCCN(c3ncccc3C#N)CC2)cc1 ZINC000052511580 425884787 /nfs/dbraw/zinc/88/47/87/425884787.db2.gz KLCPADSPBWGDHF-UHFFFAOYSA-N 0 0 308.385 2.679 50 30 DFEARN COc1ccc(-c2c3sc(=O)nc-3sc(N)c2C#N)cc1 ZINC000096319013 286263483 /nfs/dbraw/zinc/26/34/83/286263483.db2.gz FCPTVKDPRIPNEJ-UHFFFAOYSA-N 0 0 315.379 2.799 50 30 DFEARN N#CCCN(C(=O)[C@@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 ZINC000133739245 196333031 /nfs/dbraw/zinc/33/30/31/196333031.db2.gz RGCIOKIOPVDKNG-KUNBBXKYSA-N 0 0 302.418 2.876 50 30 DFEARN C=CCOc1cccc(NC(=O)NCCCn2ccnc2)c1 ZINC000055088742 425892093 /nfs/dbraw/zinc/89/20/93/425892093.db2.gz LTOSUTHTYKNBSH-UHFFFAOYSA-N 0 0 300.362 2.660 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C[C@@H](C#N)Sc1nnc(CN2CCCC2)n1-c1ccccc1 ZINC000036821615 425846549 /nfs/dbraw/zinc/84/65/49/425846549.db2.gz MKVPVLWDSHIGGK-ZDUSSCGKSA-N 0 0 313.430 2.867 50 30 DFEARN N#Cc1cccnc1NCCNC(=O)N1CC[C@H]1c1ccccc1 ZINC000047114653 425868258 /nfs/dbraw/zinc/86/82/58/425868258.db2.gz PCQJQALUFUTQJY-INIZCTEOSA-N 0 0 321.384 2.522 50 30 DFEARN C[C@H](c1cccnc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000047265880 425868816 /nfs/dbraw/zinc/86/88/16/425868816.db2.gz WMQCSZXTMZIONC-CYBMUJFWSA-N 0 0 323.400 2.702 50 30 DFEARN Cc1nn(C)cc1C(=O)/C=C/c1cnn(Cc2ccccc2)c1 ZINC000047380328 425869241 /nfs/dbraw/zinc/86/92/41/425869241.db2.gz ZZKXMZWAPZWPEA-CMDGGOBGSA-N 0 0 306.369 2.869 50 30 DFEARN Cc1cccc(OCC(=O)Nc2n[nH]c(-c3ccccn3)n2)c1 ZINC000047343401 425869251 /nfs/dbraw/zinc/86/92/51/425869251.db2.gz KERLVTJVYMHOLQ-UHFFFAOYSA-N 0 0 309.329 2.842 50 30 DFEARN N#Cc1ccc(OCCn2cc(Br)ccc2=O)cc1 ZINC000047823982 425871882 /nfs/dbraw/zinc/87/18/82/425871882.db2.gz SCDSNTJZXNCZHR-UHFFFAOYSA-N 0 0 319.158 2.561 50 30 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N#Cc1ccc(OCCNC(=O)Nc2cccnc2Cl)cc1 ZINC000096441329 426426076 /nfs/dbraw/zinc/42/60/76/426426076.db2.gz CDVSYNLVTBYXGK-UHFFFAOYSA-N 0 0 316.748 2.807 50 30 DFEARN C[C@@H](c1ccco1)N(C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000096448404 426428220 /nfs/dbraw/zinc/42/82/20/426428220.db2.gz HIHJRAUXGKXDOS-ZDUSSCGKSA-N 0 0 318.398 2.618 50 30 DFEARN CC(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000096455017 426430270 /nfs/dbraw/zinc/43/02/70/426430270.db2.gz QUQSXOBMTQAGEC-XKQJLSEDSA-N 0 0 315.417 2.980 50 30 DFEARN CO[C@H](C)c1nc(CN(C)C(=O)C2(C#N)CCCC2)cs1 ZINC000096455974 426430279 /nfs/dbraw/zinc/43/02/79/426430279.db2.gz INAWOZIRZOTKJV-LLVKDONJSA-N 0 0 307.419 2.893 50 30 DFEARN N#Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1Cl ZINC000096453271 426430487 /nfs/dbraw/zinc/43/04/87/426430487.db2.gz LITAMSQLNQVSEY-UHFFFAOYSA-N 0 0 312.804 2.929 50 30 DFEARN Cc1cc(C)c(C#N)c(SCCCNC(=O)C(F)(F)F)n1 ZINC000096475778 426432689 /nfs/dbraw/zinc/43/26/89/426432689.db2.gz DVVGGYHOKOFZMK-UHFFFAOYSA-N 0 0 317.336 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DFEARN C=CCn1nc2nc(Nc3ccc(F)c(C)c3)cc(C)n2c1=O ZINC000065310777 425902582 /nfs/dbraw/zinc/90/25/82/425902582.db2.gz MLUUROYSMXWPAA-UHFFFAOYSA-N 0 0 313.336 2.577 50 30 DFEARN Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000067197856 425909229 /nfs/dbraw/zinc/90/92/29/425909229.db2.gz JQJVHGGFTHBEFA-CQSZACIVSA-N 0 0 322.364 2.901 50 30 DFEARN COCc1noc([C@H]2CCCCN2Cc2cccc(C#N)c2)n1 ZINC000067350486 425910016 /nfs/dbraw/zinc/91/00/16/425910016.db2.gz UXMVBJHQSJHASG-OAHLLOKOSA-N 0 0 312.373 2.815 50 30 DFEARN N#CCOc1ccc(CNc2ncc(Br)cn2)cc1 ZINC000067371700 425910119 /nfs/dbraw/zinc/91/01/19/425910119.db2.gz YHQGNYXGFJJCFW-UHFFFAOYSA-N 0 0 319.162 2.754 50 30 DFEARN COc1cccc(-c2cc(-c3cnn(C)c3C)c(C#N)c(N)n2)c1 ZINC000067691585 425912581 /nfs/dbraw/zinc/91/25/81/425912581.db2.gz IBUCNLSIRODUHM-UHFFFAOYSA-N 0 0 319.368 2.920 50 30 DFEARN COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c1 ZINC000102598652 425922976 /nfs/dbraw/zinc/92/29/76/425922976.db2.gz FCAASMMTAQVMPQ-UYTDBDHRSA-N 0 0 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CC(=O)O/N=C1/c2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000003064091 425608272 /nfs/dbraw/zinc/60/82/72/425608272.db2.gz SWKZFINUZGPOKH-ZPHPHTNESA-N 0 0 308.337 2.809 50 30 DFEARN CCCCCCCCn1c(C)c(Br)c(=O)[nH]c1=O ZINC000003163551 425609774 /nfs/dbraw/zinc/60/97/74/425609774.db2.gz ZQUFMJTXLDXOFR-UHFFFAOYSA-N 0 0 317.227 2.968 50 30 DFEARN CCC[C@@H](C)C1(CC)C(=O)NC(=Nc2ccccc2)NC1=O ZINC000000234365 425547255 /nfs/dbraw/zinc/54/72/55/425547255.db2.gz YDPSLGQFNVUJOV-GFCCVEGCSA-N 0 0 301.390 2.753 50 30 DFEARN COc1cccc(/C=N/NC(=S)Nc2cccc(F)c2)c1O ZINC000000255139 425550016 /nfs/dbraw/zinc/55/00/16/425550016.db2.gz VVVNSQMYJIAEJM-RQZCQDPDSA-N 0 0 319.361 2.860 50 30 DFEARN COc1ccc(CC(=O)OCc2ccccc2C#N)c(OC)c1 ZINC000007567790 425646776 /nfs/dbraw/zinc/64/67/76/425646776.db2.gz CVCIWLVAMFXVFM-UHFFFAOYSA-N 0 0 311.337 2.861 50 30 DFEARN CCN(CC)C(=O)CSc1nnc(S[C@H](C)C#N)s1 ZINC000007777270 425650924 /nfs/dbraw/zinc/65/09/24/425650924.db2.gz HGGQRZKFSQDERT-MRVPVSSYSA-N 0 0 316.477 2.503 50 30 DFEARN 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425729587 /nfs/dbraw/zinc/72/95/87/425729587.db2.gz GVKIMQZWTDSXCF-UHFFFAOYSA-N 0 0 315.320 2.675 50 30 DFEARN C=CCc1cc(C(=O)Nc2ccccc2C(N)=O)ccc1OC ZINC000014401776 425773342 /nfs/dbraw/zinc/77/33/42/425773342.db2.gz DEOKNQIQPRQBJD-UHFFFAOYSA-N 0 0 310.353 2.775 50 30 DFEARN N#Cc1c(COC(=O)c2ccc(O)cc2O)cn2ccccc12 ZINC000014852631 425776428 /nfs/dbraw/zinc/77/64/28/425776428.db2.gz CYENIZBBIKGVHZ-UHFFFAOYSA-N 0 0 308.293 2.579 50 30 DFEARN CC(C)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1 ZINC000018196024 425788908 /nfs/dbraw/zinc/78/89/08/425788908.db2.gz BSXZJLNVWKQLQP-MRXNPFEDSA-N 0 0 309.373 2.819 50 30 DFEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1cccnc1 ZINC000018195610 425789857 /nfs/dbraw/zinc/78/98/57/425789857.db2.gz ZJUJTUIARHHVSN-LBPRGKRZSA-N 0 0 310.357 2.711 50 30 DFEARN CC(C)c1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020827413 425793844 /nfs/dbraw/zinc/79/38/44/425793844.db2.gz XUQJCOIWSOIRRW-UHFFFAOYSA-N 0 0 315.417 2.765 50 30 DFEARN CN(Cc1cccc(C#N)c1)C(=O)Cc1noc2ccccc21 ZINC000025102781 425801422 /nfs/dbraw/zinc/80/14/22/425801422.db2.gz NXZPUKMITWEBDJ-UHFFFAOYSA-N 0 0 305.337 2.901 50 30 DFEARN CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1 ZINC000013114115 425748694 /nfs/dbraw/zinc/74/86/94/425748694.db2.gz KUIJNBRJGPMTNB-RQZCQDPDSA-N 0 0 316.365 2.724 50 30 DFEARN N#CNC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000013563335 425757321 /nfs/dbraw/zinc/75/73/21/425757321.db2.gz ZNTBTGNFJDOEJD-UHFFFAOYSA-N 0 0 319.773 2.546 50 30 DFEARN Cc1nc(C2=C(N)N(c3ccc(F)cc3F)CC2=O)sc1C ZINC000013734949 425760752 /nfs/dbraw/zinc/76/07/52/425760752.db2.gz IUFKRBQONIWQPO-UHFFFAOYSA-N 0 0 321.352 2.755 50 30 DFEARN COC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1 ZINC000014022296 425763894 /nfs/dbraw/zinc/76/38/94/425763894.db2.gz ZIXHWPZTMRYPNW-LBPRGKRZSA-N 0 0 324.336 2.751 50 30 DFEARN COC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1 ZINC000014022293 425764297 /nfs/dbraw/zinc/76/42/97/425764297.db2.gz ZIXHWPZTMRYPNW-GFCCVEGCSA-N 0 0 324.336 2.751 50 30 DFEARN Cc1nc(C(=O)Nc2cccc(C#N)c2)nn1-c1ccc(F)cc1 ZINC000014117905 425766270 /nfs/dbraw/zinc/76/62/70/425766270.db2.gz ZTGYMXFNYQAXAS-UHFFFAOYSA-N 0 0 321.315 2.839 50 30 DFEARN N#Cc1ccccc1S(=O)(=O)N(Cc1cccs1)C1CC1 ZINC000028041291 425819696 /nfs/dbraw/zinc/81/96/96/425819696.db2.gz HQIZXTIIXOMRFG-UHFFFAOYSA-N 0 0 318.423 2.973 50 30 DFEARN Cc1ccc(C)c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000030936679 425833456 /nfs/dbraw/zinc/83/34/56/425833456.db2.gz XESJFGLLQYRQGD-UHFFFAOYSA-N 0 0 320.396 2.533 50 30 DFEARN CCOC(=O)COc1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000032034974 425837346 /nfs/dbraw/zinc/83/73/46/425837346.db2.gz KZZNTDZXOIQRSD-UHFFFAOYSA-N 0 0 324.336 2.752 50 30 DFEARN N#Cc1cccc(NC(=O)COc2cccc3c2CCC[C@@H]3O)c1 ZINC000032691477 425839261 /nfs/dbraw/zinc/83/92/61/425839261.db2.gz AKORVFHZXBYCJF-KRWDZBQOSA-N 0 0 322.364 2.945 50 30 DFEARN N#Cc1ccc(NC(=O)NC[C@@H](O)c2ccc(F)cc2F)cc1 ZINC000032912579 425840370 /nfs/dbraw/zinc/84/03/70/425840370.db2.gz LSSBKWVBJPELSM-OAHLLOKOSA-N 0 0 317.295 2.692 50 30 DFEARN C[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCc2ccccc21 ZINC000033055329 425841242 /nfs/dbraw/zinc/84/12/42/425841242.db2.gz DFOHPJWGZVHCSU-AWEZNQCLSA-N 0 0 305.381 2.739 50 30 DFEARN C=CCNC(=O)c1nnc(N2CCCC[C@@H]2C)c2ccccc21 ZINC000034838212 425842914 /nfs/dbraw/zinc/84/29/14/425842914.db2.gz AGCHCPXOGUVMIE-ZDUSSCGKSA-N 0 0 310.401 2.924 50 30 DFEARN CC1(C)c2ccccc2N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000035398852 425844236 /nfs/dbraw/zinc/84/42/36/425844236.db2.gz CFGHMAMJOPQDDH-UHFFFAOYSA-N 0 0 319.364 2.821 50 30 DFEARN N#Cc1cc(N2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)ccn1 ZINC000343246391 268000911 /nfs/dbraw/zinc/00/09/11/268000911.db2.gz UKSSZSDSXDPZCX-BBRMVZONSA-N 0 0 301.296 2.544 50 30 DFEARN N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 ZINC000046849232 425866532 /nfs/dbraw/zinc/86/65/32/425866532.db2.gz NJTLXHYKGSNPJL-MRXNPFEDSA-N 0 0 309.413 2.953 50 30 DFEARN N#Cc1ccccc1N1CCCN(C(=O)C[C@@H]2C=CCC2)CC1 ZINC000046849965 425866807 /nfs/dbraw/zinc/86/68/07/425866807.db2.gz XOBXFGXUISCJAM-MRXNPFEDSA-N 0 0 309.413 2.953 50 30 DFEARN CSc1ncccc1C(=O)OCCOc1ccc(C#N)cc1 ZINC000047077002 425868024 /nfs/dbraw/zinc/86/80/24/425868024.db2.gz AEOGVMFICCJEOH-UHFFFAOYSA-N 0 0 314.366 2.911 50 30 DFEARN CN(Cc1ccco1)S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000046796786 425866390 /nfs/dbraw/zinc/86/63/90/425866390.db2.gz JSKSSAXVPCXUJU-UHFFFAOYSA-N 0 0 310.762 2.625 50 30 DFEARN C[C@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)n1ccnc1 ZINC000047918509 425872176 /nfs/dbraw/zinc/87/21/76/425872176.db2.gz ZSQGPTCLKGGTJS-OAHLLOKOSA-N 0 0 316.364 2.878 50 30 DFEARN CN(C[C@@H]1COc2ccccc2O1)c1snc(Cl)c1C#N ZINC000047405312 425869556 /nfs/dbraw/zinc/86/95/56/425869556.db2.gz BCLDGYHBMVLOHO-SECBINFHSA-N 0 0 321.789 2.944 50 30 DFEARN O=C(CON=C1CCC2(CC1)OCCO2)NC1CCCCCC1 ZINC000047538902 425870247 /nfs/dbraw/zinc/87/02/47/425870247.db2.gz DNNVMQZAFKKZFS-UHFFFAOYSA-N 0 0 324.421 2.515 50 30 DFEARN C=CCOc1ccccc1C(=O)NC[C@H](c1ccco1)N(C)C ZINC000048094474 425872986 /nfs/dbraw/zinc/87/29/86/425872986.db2.gz MHIOMDPRXBLTFN-OAHLLOKOSA-N 0 0 314.385 2.877 50 30 DFEARN N#Cc1cccc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)c1 ZINC000348255597 268237222 /nfs/dbraw/zinc/23/72/22/268237222.db2.gz GTZQXCRHGHZNGF-IRXDYDNUSA-N 0 0 310.328 2.645 50 30 DFEARN C=CCc1cccc(/C=N\N2CCN(c3ccccn3)CC2)c1O ZINC000048524216 425875890 /nfs/dbraw/zinc/87/58/90/425875890.db2.gz TVBUYXZUPKXZPA-QNGOZBTKSA-N 0 0 322.412 2.672 50 30 DFEARN CCN(CC(=O)Nc1ccccc1OC(F)F)C[C@H](C)C#N ZINC000049982555 425880919 /nfs/dbraw/zinc/88/09/19/425880919.db2.gz JPFHJNRCADJREJ-LLVKDONJSA-N 0 0 311.332 2.708 50 30 DFEARN Cc1cnn([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)c1 ZINC000071185969 425982856 /nfs/dbraw/zinc/98/28/56/425982856.db2.gz BPOJBNDXLOUFKA-HNNXBMFYSA-N 0 0 300.406 2.829 50 30 DFEARN C=C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccc(OC)cc1 ZINC000071786815 425988458 /nfs/dbraw/zinc/98/84/58/425988458.db2.gz UEJRWVJKYXMCCI-FPCVCCKLSA-N 0 0 306.358 2.643 50 30 DFEARN N#CCOC(=O)CCNc1ncc(C(F)(F)F)cc1Cl ZINC000071921961 426005771 /nfs/dbraw/zinc/00/57/71/426005771.db2.gz FJFKSEHQECFCNG-UHFFFAOYSA-N 0 0 307.659 2.623 50 30 DFEARN C=CCN(Cc1ccc(C#N)cc1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000071795876 425989742 /nfs/dbraw/zinc/98/97/42/425989742.db2.gz WTJKZZSDSZTUSJ-UHFFFAOYSA-N 0 0 321.380 2.692 50 30 DFEARN COc1cccc(OC)c1OC1CCN([C@H](C)CC#N)CC1 ZINC000071822706 425992576 /nfs/dbraw/zinc/99/25/76/425992576.db2.gz RARZTHGPGKVNRT-CYBMUJFWSA-N 0 0 304.390 2.849 50 30 DFEARN COc1ccccc1[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1cccnc1 ZINC000071890175 425999590 /nfs/dbraw/zinc/99/95/90/425999590.db2.gz QEBNWRXCUUBQDT-PMPSAXMXSA-N 0 0 307.353 2.575 50 30 DFEARN CN(Cc1ccccc1C#N)C[C@@H](O)COCc1ccccc1 ZINC000071907390 426001861 /nfs/dbraw/zinc/00/18/61/426001861.db2.gz PZPZPHKTUOZURK-LJQANCHMSA-N 0 0 310.397 2.568 50 30 DFEARN COC(=O)[C@H](NCc1cccc(C#N)c1)c1cc(F)ccc1F ZINC000069445473 425940718 /nfs/dbraw/zinc/94/07/18/425940718.db2.gz PYPJHPQIHBCCAC-MRXNPFEDSA-N 0 0 316.307 2.840 50 30 DFEARN C=CCOc1ccc(/C=C\C(=O)Nc2ccn(C)n2)cc1OC ZINC000103324289 425943946 /nfs/dbraw/zinc/94/39/46/425943946.db2.gz SSNLJENFKPWRCX-VURMDHGXSA-N 0 0 313.357 2.645 50 30 DFEARN COc1ccc(/C=C/C(=O)N(CCC#N)C(C)C)cc1OC ZINC000069530511 425945357 /nfs/dbraw/zinc/94/53/57/425945357.db2.gz HIIHLSWYQVUEFO-VQHVLOKHSA-N 0 0 302.374 2.868 50 30 DFEARN N#Cc1ccccc1NC(=O)NCc1ccc(N2CCCC2)nc1 ZINC000069534049 425945908 /nfs/dbraw/zinc/94/59/08/425945908.db2.gz MFVUDRUFRXFPLT-UHFFFAOYSA-N 0 0 321.384 2.875 50 30 DFEARN N#CC(C(=O)N1CCCC1)=C(O)C=Cc1ccc(Cl)cc1 ZINC000103502579 425950318 /nfs/dbraw/zinc/95/03/18/425950318.db2.gz DKWQTKLRMCUKGF-GPAKFWEMSA-N 0 0 302.761 2.684 50 30 DFEARN CCc1ccc(NC(=O)[C@H](C#N)C(=O)CC[C@H]2CCCO2)cc1 ZINC000103504602 425951932 /nfs/dbraw/zinc/95/19/32/425951932.db2.gz PCMKXNVCONVATC-HZPDHXFCSA-N 0 0 314.385 2.856 50 30 DFEARN Cc1nc(C)n(C[C@H]2CCCN(c3cccc(F)c3C#N)C2)n1 ZINC000069697945 425952835 /nfs/dbraw/zinc/95/28/35/425952835.db2.gz VZQXMJBVRJFJII-AWEZNQCLSA-N 0 0 313.380 2.822 50 30 DFEARN C/C(=C/C(=O)ONC(=O)c1ccccc1)NCc1ccccc1 ZINC000104055807 425957710 /nfs/dbraw/zinc/95/77/10/425957710.db2.gz HJEGNZWPJGGADD-OWBHPGMISA-N 0 0 310.353 2.568 50 30 DFEARN C[C@H](c1ccncc1)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000069780103 425958308 /nfs/dbraw/zinc/95/83/08/425958308.db2.gz FLIUMUHTXMAANT-CQSZACIVSA-N 0 0 310.376 2.976 50 30 DFEARN N#CC(C(=O)N1CCCCC1)=C(O)C=Cc1ccc(F)cc1 ZINC000104257884 425962658 /nfs/dbraw/zinc/96/26/58/425962658.db2.gz KRCXQZYDKXAVHO-WUKHSURWSA-N 0 0 300.333 2.560 50 30 DFEARN Cc1ccsc1CN(C)S(=O)(=O)c1cccc(F)c1C#N ZINC000071921656 426005317 /nfs/dbraw/zinc/00/53/17/426005317.db2.gz AECKNTIZZOMRLM-UHFFFAOYSA-N 0 0 324.402 2.888 50 30 DFEARN COc1ccc([C@@H](C)NC(=O)c2cc(C#N)cn2C)cc1F ZINC000075106919 426062255 /nfs/dbraw/zinc/06/22/55/426062255.db2.gz WFQWURHDETYYKV-SNVBAGLBSA-N 0 0 301.321 2.535 50 30 DFEARN Cc1cc(N2CCSCC2)ccc1NC(=O)NC[C@@H](C)C#N ZINC000075109186 426062459 /nfs/dbraw/zinc/06/24/59/426062459.db2.gz UOBKSRYUUHDZIW-LBPRGKRZSA-N 0 0 318.446 2.829 50 30 DFEARN CC(C)(C)C(=O)NCCC(=O)Nc1cc(C#N)cn1C(C)(C)C ZINC000072271664 426011550 /nfs/dbraw/zinc/01/15/50/426011550.db2.gz QTSUSZCLRBCTCQ-UHFFFAOYSA-N 0 0 318.421 2.606 50 30 DFEARN Cc1ccc(N(CCC#N)C(=O)c2ccc(C(N)=O)cc2)cc1C ZINC000072281070 426011907 /nfs/dbraw/zinc/01/19/07/426011907.db2.gz LTYCFMNITABPLG-UHFFFAOYSA-N 0 0 321.380 2.963 50 30 DFEARN Cc1nn(C)c(Cl)c1[C@@H]1CCCN1c1ncccc1C#N ZINC000072276543 426012182 /nfs/dbraw/zinc/01/21/82/426012182.db2.gz XCPILBDXPSDCGP-LBPRGKRZSA-N 0 0 301.781 2.990 50 30 DFEARN CC(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)nnn3C)c1 ZINC000072292663 426012921 /nfs/dbraw/zinc/01/29/21/426012921.db2.gz ZMZNVTFXCWCIJW-VQHVLOKHSA-N 0 0 320.352 2.823 50 30 DFEARN CC(C)(O)CCc1cccc(C(=O)N2CCC(C#N)CC2)c1 ZINC000072434612 426015687 /nfs/dbraw/zinc/01/56/87/426015687.db2.gz LWCINZJBHRBMQW-UHFFFAOYSA-N 0 0 300.402 2.766 50 30 DFEARN CCCCCCN(CCN1CCOCC1)c1ncccc1C#N ZINC000072312218 426015883 /nfs/dbraw/zinc/01/58/83/426015883.db2.gz XOBXEDNNCKAFIT-UHFFFAOYSA-N 0 0 316.449 2.672 50 30 DFEARN [N-]=[N+]=Nc1ccc(C(=O)Nc2ccc(Cn3cncn3)cc2)cn1 ZINC000108516715 426017665 /nfs/dbraw/zinc/01/76/65/426017665.db2.gz VXHRJNPXCLOYFI-UHFFFAOYSA-N 0 0 320.316 2.916 50 30 DFEARN CC(C)(C#N)C(=O)N1CCC[C@H](c2cc(C(F)(F)F)n[nH]2)C1 ZINC000076059788 426095921 /nfs/dbraw/zinc/09/59/21/426095921.db2.gz HBMJQXFHAMJZNT-VIFPVBQESA-N 0 0 314.311 2.684 50 30 DFEARN C=C(C)CNC(=O)NCc1cccc(NC(=O)c2ccncc2)c1 ZINC000162913121 426083033 /nfs/dbraw/zinc/08/30/33/426083033.db2.gz ZZEDIYFEJHTBMV-UHFFFAOYSA-N 0 0 324.384 2.709 50 30 DFEARN CC#CCNC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 ZINC000170604254 426139265 /nfs/dbraw/zinc/13/92/65/426139265.db2.gz DMSCVNUENXFMTK-UHFFFAOYSA-N 0 0 311.341 2.985 50 30 DFEARN COc1cccc(-c2nc(C)c(C(=O)N[C@@H]3CC[C@H](C#N)C3)[nH]2)c1 ZINC000170598525 426139647 /nfs/dbraw/zinc/13/96/47/426139647.db2.gz KXEPYYXSUSDXKR-GXTWGEPZSA-N 0 0 324.384 2.816 50 30 DFEARN COc1ccccc1[C@H]1CCCN1C(=O)c1ccc(C#N)nc1 ZINC000115361014 426161938 /nfs/dbraw/zinc/16/19/38/426161938.db2.gz UZMZHFCSRBXIES-MRXNPFEDSA-N 0 0 307.353 2.939 50 30 DFEARN CS(=O)(=O)[C@@H]1CCC[C@H](Nc2c(Cl)cccc2C#N)C1 ZINC000078301165 426165003 /nfs/dbraw/zinc/16/50/03/426165003.db2.gz IBTMXSHWNWACCD-NWDGAFQWSA-N 0 0 312.822 2.979 50 30 DFEARN N#C[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(N2CCOC2=O)cc1 ZINC000078611991 426178606 /nfs/dbraw/zinc/17/86/06/426178606.db2.gz AKHHDMVABNYQNB-ZFWWWQNUSA-N 0 0 314.341 2.882 50 30 DFEARN COc1cc(C(=O)O[C@@H]2CCCC[C@H]2C#N)cc(OC)c1OC ZINC000078612056 426178713 /nfs/dbraw/zinc/17/87/13/426178713.db2.gz MRSQRTKPPVLUBC-WCQYABFASA-N 0 0 319.357 2.952 50 30 DFEARN N#Cc1cc(N2CCC[C@H]2C(=O)NC2CC2)ccc1C(F)(F)F ZINC000134898352 426197705 /nfs/dbraw/zinc/19/77/05/426197705.db2.gz SUKKBWSGQCPRON-AWEZNQCLSA-N 0 0 323.318 2.824 50 30 DFEARN C[C@H](NC(=O)NC[C@@]1(C)CCCC[C@@H]1O)c1ccc(C#N)cc1 ZINC000089904750 426317617 /nfs/dbraw/zinc/31/76/17/426317617.db2.gz HNVAXFYWDHGFMX-QANKJYHBSA-N 0 0 315.417 2.860 50 30 DFEARN Cn1ccnc1C[C@H]1CCCN(Cc2ccc(F)cc2C#N)C1 ZINC000090004115 426323806 /nfs/dbraw/zinc/32/38/06/426323806.db2.gz LRIICVMZGFRQKH-CQSZACIVSA-N 0 0 312.392 2.886 50 30 DFEARN N#Cc1cccnc1OC1CCN(C(=O)/C=C/c2ccco2)CC1 ZINC000096102843 426398160 /nfs/dbraw/zinc/39/81/60/426398160.db2.gz ZQUMTCNAAFJXBW-AATRIKPKSA-N 0 0 323.352 2.629 50 30 DFEARN COc1ccccc1[C@@H]1CCN(C(=O)c2ccc(C#N)nc2)C1 ZINC000153005389 426366109 /nfs/dbraw/zinc/36/61/09/426366109.db2.gz HAIVXMOEVPATFP-CQSZACIVSA-N 0 0 307.353 2.592 50 30 DFEARN Cc1nc2n(n1)C[C@@H](Nc1ccc(C(F)(F)F)c(C#N)c1)CC2 ZINC000095944307 426376343 /nfs/dbraw/zinc/37/63/43/426376343.db2.gz FTEQHPHACYHDPM-LBPRGKRZSA-N 0 0 321.306 2.904 50 30 DFEARN CC(C)[C@H](O)C(C)(C)CNC(=O)N[C@H](C)c1cccc(C#N)c1 ZINC000095974070 426380343 /nfs/dbraw/zinc/38/03/43/426380343.db2.gz KVOVGIVLFSNDKC-CJNGLKHVSA-N 0 0 317.433 2.962 50 30 DFEARN CC(C)[C@H](O)C(C)(C)CNC(=O)N[C@@H](C)c1cccc(C#N)c1 ZINC000095974068 426380837 /nfs/dbraw/zinc/38/08/37/426380837.db2.gz KVOVGIVLFSNDKC-BBRMVZONSA-N 0 0 317.433 2.962 50 30 DFEARN CC(=O)c1ccc(C#N)c(N2CCC[C@H](c3nc(C)no3)C2)c1 ZINC000095997102 426385894 /nfs/dbraw/zinc/38/58/94/426385894.db2.gz OYRRUCWRMVOSPZ-HNNXBMFYSA-N 0 0 310.357 2.836 50 30 DFEARN CN(C1(C#N)CCCC1)S(=O)(=O)c1cccc2ncccc21 ZINC000095995652 426385897 /nfs/dbraw/zinc/38/58/97/426385897.db2.gz YZXXDUJFOXYUMK-UHFFFAOYSA-N 0 0 315.398 2.692 50 30 DFEARN N#Cc1c(NC(=O)/C=C\c2cccc(F)c2)nc2n1CCS2 ZINC000096035064 426389341 /nfs/dbraw/zinc/38/93/41/426389341.db2.gz MLLFDOMBRUBIGN-PLNGDYQASA-N 0 0 314.345 2.651 50 30 DFEARN C[C@@H]1CCC[C@@](C#N)(NC(=O)c2cccc3c2OCCO3)C1 ZINC000096408494 426416209 /nfs/dbraw/zinc/41/62/09/426416209.db2.gz ZNAFPKHRTUQYFO-SJKOYZFVSA-N 0 0 300.358 2.660 50 30 DFEARN C#Cc1cccc(NC(=O)C(=O)N[C@@H](c2ccccn2)C(C)C)c1 ZINC000096413642 426416853 /nfs/dbraw/zinc/41/68/53/426416853.db2.gz KAXWCWYHUPXFKN-QGZVFWFLSA-N 0 0 321.380 2.515 50 30 DFEARN CCCNC(=O)[C@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 ZINC000096412868 426417080 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CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004611252 425618408 /nfs/dbraw/zinc/61/84/08/425618408.db2.gz IMCRTGOSZDETDW-CQSZACIVSA-N 0 0 315.329 2.592 50 30 DFEARN CN(C)C=Nc1nnc(SCC(=O)c2ccc(F)cc2)s1 ZINC000004300309 425619808 /nfs/dbraw/zinc/61/98/08/425619808.db2.gz FCKZJJFXBBGATP-OVCLIPMQSA-N 0 0 324.406 2.874 50 30 DFEARN O=C1CCCC2=C1[C@@H](c1ccc(OC(F)F)cc1)NC(=O)N2 ZINC000005257596 425622256 /nfs/dbraw/zinc/62/22/56/425622256.db2.gz SDWXJVAZKRQTAY-CYBMUJFWSA-N 0 0 308.284 2.649 50 30 DFEARN COc1ccccc1N1CCN(/N=C\c2ccc(F)cc2)CC1 ZINC000005052903 425623989 /nfs/dbraw/zinc/62/39/89/425623989.db2.gz DBGSEKJWIBEPDF-ZHZULCJRSA-N 0 0 313.376 2.990 50 30 DFEARN N=C(NOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000005025897 425624119 /nfs/dbraw/zinc/62/41/19/425624119.db2.gz AQJMLUKDEGQQSR-UHFFFAOYSA-N 0 0 319.704 2.726 50 30 DFEARN CCOc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 ZINC000005959208 425624560 /nfs/dbraw/zinc/62/45/60/425624560.db2.gz KBDDHPZWIMESFB-HMMYKYKNSA-N 0 0 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426483485 /nfs/dbraw/zinc/48/34/85/426483485.db2.gz YVIDVKNMECTBNW-XFFZJAGNSA-N 0 0 308.131 2.775 50 30 DFEARN CNC(=O)[C@H](C#N)C(=O)CCCn1ccc2cc(Cl)ccc21 ZINC000101831570 426486667 /nfs/dbraw/zinc/48/66/67/426486667.db2.gz SRHUZHNNPKOBCN-CYBMUJFWSA-N 0 0 317.776 2.530 50 30 DFEARN N#Cc1ccccc1C(=O)N[C@H]1[C@@H](C2CCCC2)[C@H]2OCC[C@@H]12 ZINC000219752111 426574565 /nfs/dbraw/zinc/57/45/65/426574565.db2.gz VDYGEIFTUUGXST-MLHJIOFPSA-N 0 0 310.397 2.882 50 30 DFEARN N#Cc1cccc(C(=O)N[C@H](c2ccccc2)[C@H]2C[C@@H](O)C2)c1 ZINC000223312296 426588143 /nfs/dbraw/zinc/58/81/43/426588143.db2.gz DCFGUKISFYCZJM-KZNAEPCWSA-N 0 0 306.365 2.800 50 30 DFEARN C=C(C)CS(=O)(=O)Nc1ccc2c(c1)c(OC(C)C)nn2C ZINC000227166900 426627282 /nfs/dbraw/zinc/62/72/82/426627282.db2.gz IJQQOMPXJBWUDN-UHFFFAOYSA-N 0 0 323.418 2.678 50 30 DFEARN C[C@@H](c1cccc(C#N)c1)N1CCN(c2ncccc2F)CC1 ZINC000240894809 426714933 /nfs/dbraw/zinc/71/49/33/426714933.db2.gz IQBQSDWBRCSQCM-AWEZNQCLSA-N 0 0 310.376 2.976 50 30 DFEARN 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277873066 /nfs/dbraw/zinc/87/30/66/277873066.db2.gz URHJASMOMQXFIE-HNNXBMFYSA-N 0 0 310.357 2.605 50 30 DFEARN CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@H]1c1ccccc1 ZINC000005345319 277932641 /nfs/dbraw/zinc/93/26/41/277932641.db2.gz OZITVXPIULLQGC-HNNXBMFYSA-N 0 0 320.352 2.820 50 30 DFEARN COc1cccc2cc(C(N)=O)/c(=N/c3ccccc3C#N)oc21 ZINC000005125371 278043663 /nfs/dbraw/zinc/04/36/63/278043663.db2.gz GUARZKXZDAQMAM-UZYVYHOESA-N 0 0 319.320 2.644 50 30 DFEARN Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1 ZINC000225494342 279271967 /nfs/dbraw/zinc/27/19/67/279271967.db2.gz AMNOJQAANVNTIW-XJKSGUPXSA-N 0 0 314.316 2.547 50 30 DFEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2cccs2)C1 ZINC000013132459 280892308 /nfs/dbraw/zinc/89/23/08/280892308.db2.gz LUTSGHPMAOLNII-CYBMUJFWSA-N 0 0 300.387 2.998 50 30 DFEARN CN(C)N1C(=O)C[C@@H](c2cccc(F)c2)C2=C1CCCC2=O ZINC000001430742 289227632 /nfs/dbraw/zinc/22/76/32/289227632.db2.gz MQOGKQBOROGPQR-ZDUSSCGKSA-N 0 0 302.349 2.625 50 30 DFEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)cc1 ZINC000035325288 295246814 /nfs/dbraw/zinc/24/68/14/295246814.db2.gz UHXPEZRFMUNYBC-HNNXBMFYSA-N 0 0 316.382 2.544 50 30 DFEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C#N)cnn21 ZINC000040282886 295386282 /nfs/dbraw/zinc/38/62/82/295386282.db2.gz KMYPZKKXVWWNBF-QGZVFWFLSA-N 0 0 320.352 2.785 50 30 DFEARN O=C1CCCC2=Nc3nonc3N[C@H](c3cccc(F)c3F)C12 ZINC000020719528 304623470 /nfs/dbraw/zinc/62/34/70/304623470.db2.gz ZODIPVWDHTVCGD-CYBMUJFWSA-N 0 0 318.283 2.934 50 30 DFEARN Cc1c([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc(C#N)n1C ZINC000007088324 301008222 /nfs/dbraw/zinc/00/82/22/301008222.db2.gz ZBIUSEDQMLXHKJ-KRWDZBQOSA-N 0 0 306.369 2.934 50 30 DFEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)CCCC1=N2 ZINC000004488248 302683951 /nfs/dbraw/zinc/68/39/51/302683951.db2.gz GYJISTGIVNUIHE-HNNXBMFYSA-N 0 0 316.311 2.887 50 30 DFEARN Cn1nccc1[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C#N ZINC000225578515 303073660 /nfs/dbraw/zinc/07/36/60/303073660.db2.gz 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/nfs/dbraw/zinc/77/08/33/331770833.db2.gz AEZSSZAHSBCRJH-INIZCTEOSA-N 0 0 315.417 2.659 50 30 DFEARN CCCCC[C@@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000534639405 334310508 /nfs/dbraw/zinc/31/05/08/334310508.db2.gz SATYCMFBLNQGIN-CYBMUJFWSA-N 0 0 303.410 2.639 50 30 DFEARN CO[C@H]1c2ccccc2C[C@H]1NC(=O)[C@]1(C#N)CC12CCCC2 ZINC000333309184 336201844 /nfs/dbraw/zinc/20/18/44/336201844.db2.gz LJVLFWNNQJOWGS-JTDSTZFVSA-N 0 0 310.397 2.889 50 30 DFEARN C=C(C)[C@@H](NC(=O)c1ccn(C)c(=O)c1)c1ccc(F)c(F)c1 ZINC000186064686 337383562 /nfs/dbraw/zinc/38/35/62/337383562.db2.gz FSAFEYROPPNJCJ-MRXNPFEDSA-N 0 0 318.323 2.711 50 30 DFEARN O=C(/N=C(\c1ccccc1)N1CCOCC1)c1ccc(F)cc1 ZINC000226753098 337383693 /nfs/dbraw/zinc/38/36/93/337383693.db2.gz SULOHIBYEAULPH-LVZFUZTISA-N 0 0 312.344 2.745 50 30 DFEARN C=C(Br)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000069628992 518582461 /nfs/dbraw/zinc/58/24/61/518582461.db2.gz YPSSRFPJEVGSSB-UHFFFAOYSA-N 0 0 301.184 2.540 50 30 DFEARN CCCCCCCNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000002053110 500585149 /nfs/dbraw/zinc/58/51/49/500585149.db2.gz FFTZQNZHLWXQJV-UHFFFAOYSA-N 0 0 312.435 2.894 50 30 DFEARN CC(C)(C)/N=C1\NN=C(c2ccc3c(c2)CCC(=O)N3)CS1 ZINC000024982424 518551051 /nfs/dbraw/zinc/55/10/51/518551051.db2.gz JNLHXIJYZGWLPP-UHFFFAOYSA-N 0 0 316.430 2.766 50 30 DFEARN C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@H]2COCCO2)c1 ZINC000000054496 518646996 /nfs/dbraw/zinc/64/69/96/518646996.db2.gz MXPOLLOVAUKVOC-INIZCTEOSA-N 0 0 318.417 2.669 50 30 DFEARN C=CCCO[C@@H](C)C(=O)NCCSCc1ccccc1C#N ZINC000058049369 518703652 /nfs/dbraw/zinc/70/36/52/518703652.db2.gz ZVJUSGPRPNXRQP-AWEZNQCLSA-N 0 0 318.442 2.889 50 30 DFEARN C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1 ZINC000058160684 518771302 /nfs/dbraw/zinc/77/13/02/518771302.db2.gz MOSKPSCMGVVJRE-UHFFFAOYSA-N 0 0 310.405 2.680 50 30 DFEARN C=CCNC(=O)[C@@H](C)Sc1nccn1-c1cccc(C)c1 ZINC000021620719 518916049 /nfs/dbraw/zinc/91/60/49/518916049.db2.gz JOUMZPUXRPZATN-CYBMUJFWSA-N 0 0 301.415 2.964 50 30 DFEARN C=CCc1cc(OC)ccc1OCC(=O)Nc1cc(C)on1 ZINC000040460969 519132330 /nfs/dbraw/zinc/13/23/30/519132330.db2.gz NVEYUAHZFLFPCH-UHFFFAOYSA-N 0 0 302.330 2.738 50 30 DFEARN C=CCc1cc(OC)ccc1OCCN1C[C@H](C)O[C@@H](C)C1 ZINC000020167915 519132490 /nfs/dbraw/zinc/13/24/90/519132490.db2.gz LFLVRTYNIBGBPU-GJZGRUSLSA-N 0 0 305.418 2.912 50 30 DFEARN CCOC(=O)C(=O)/C(=C/N(C)C)Sc1ccc(Cl)cc1 ZINC000033365479 520402773 /nfs/dbraw/zinc/40/27/73/520402773.db2.gz SIUDMYJLUMETHZ-XFXZXTDPSA-N 0 0 313.806 2.967 50 30 DFEARN CCOc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000034066592 520842153 /nfs/dbraw/zinc/84/21/53/520842153.db2.gz GRJFCJSJGKODJK-UHFFFAOYSA-N 0 0 309.329 2.902 50 30 DFEARN CCN(CCNC(=O)N1CCC(C#N)CC1)c1ccccc1C ZINC000057993767 521053494 /nfs/dbraw/zinc/05/34/94/521053494.db2.gz VOOMHZZKSXAZBK-UHFFFAOYSA-N 0 0 314.433 2.767 50 30 DFEARN CN(C)[C@@H](CNC(=S)NCc1ccccc1)c1cccnc1 ZINC000071931010 522007335 /nfs/dbraw/zinc/00/73/35/522007335.db2.gz PVIHZUNHUZYGDN-INIZCTEOSA-N 0 0 314.458 2.760 50 30 DFEARN COc1cc(C(=O)N[C@](C)(C#N)C(C)C)ccc1OC(F)F ZINC000032735986 522146721 /nfs/dbraw/zinc/14/67/21/522146721.db2.gz OGEBHFNKNKPHMN-OAHLLOKOSA-N 0 0 312.316 2.965 50 30 DFEARN COc1ccc(C=Nc2nc[nH]n2)cc1COc1ccccn1 ZINC000000503634 523455287 /nfs/dbraw/zinc/45/52/87/523455287.db2.gz KSEJDHJCCFFTPS-GIJQJNRQSA-N 0 0 309.329 2.538 50 30 DFEARN CN(c1ncnc2c1cnn2CCC#N)[C@@H]1CCc2ccccc21 ZINC000065519952 523668970 /nfs/dbraw/zinc/66/89/70/523668970.db2.gz INATVAMMVFMAMQ-MRXNPFEDSA-N 0 0 318.384 2.864 50 30 DFEARN Cc1cc(NC(=O)CCc2cc(F)ccc2F)n(CCC#N)n1 ZINC000058213501 525130185 /nfs/dbraw/zinc/13/01/85/525130185.db2.gz XLCWIXFFBRKDMJ-UHFFFAOYSA-N 0 0 318.327 2.955 50 30 DFEARN COc1cccc(/C=C/C(=O)c2ccccc(=O)c2O)c1OC ZINC000006424710 525763123 /nfs/dbraw/zinc/76/31/23/525763123.db2.gz SSQCKVWGIDUFSC-ZHACJKMWSA-N 0 0 312.321 2.666 50 30 DFEARN N#CCC[C@@H](C#N)CN1c2cccc3cccc(c23)S1(=O)=O ZINC000024085543 526464843 /nfs/dbraw/zinc/46/48/43/526464843.db2.gz YRSZAGRYYJKKHW-LBPRGKRZSA-N 0 0 311.366 2.792 50 30 DFEARN N#CCOc1ccc(Nc2nc3ccccn3c2[N+](=O)[O-])cc1 ZINC000032806301 526475395 /nfs/dbraw/zinc/47/53/95/526475395.db2.gz IAEODURQSDRFAI-UHFFFAOYSA-N 0 0 309.285 2.888 50 30 DFEARN N#Cc1ncccc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 ZINC000685940579 546412284 /nfs/dbraw/zinc/41/22/84/546412284.db2.gz OSCNVXQCMSSIMQ-UGSOOPFHSA-N 0 0 321.384 2.772 50 30 DFEARN C#CC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 ZINC000685961811 546412858 /nfs/dbraw/zinc/41/28/58/546412858.db2.gz OMASIJDVFORCCZ-BBRMVZONSA-N 0 0 317.385 2.687 50 30 DFEARN Cc1n[nH]c2c1NC(=O)[C@@H](C#N)[C@H]2c1c(F)cccc1Cl ZINC000585145657 563519790 /nfs/dbraw/zinc/51/97/90/563519790.db2.gz PZZBPGVTOKKJEP-XVKPBYJWSA-N 0 0 304.712 2.734 50 30 DFEARN CCc1cc(C#N)ccc1NC(=O)N1C[C@H]2CCC[C@@]2(CO)C1 ZINC000095517174 185376740 /nfs/dbraw/zinc/37/67/40/185376740.db2.gz AWPDNAUBTZMWFG-QAPCUYQASA-N 0 0 313.401 2.747 50 30 DFEARN Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C[C@@H](C#N)CCC#N ZINC000229516973 398355197 /nfs/dbraw/zinc/35/51/97/398355197.db2.gz YLHRFYKKXHLFTC-OLZOCXBDSA-N 0 0 305.813 2.962 50 30 DFEARN CCOCCNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000089987001 185275021 /nfs/dbraw/zinc/27/50/21/185275021.db2.gz BQOQNWGAKPHLRX-UHFFFAOYSA-N 0 0 301.268 2.735 50 30 DFEARN CCOc1ccccc1C=NN1C(=O)NC2(CCCCC2)C1=O ZINC000245285908 398382121 /nfs/dbraw/zinc/38/21/21/398382121.db2.gz ZOPJGLUKKQRXGV-UHFFFAOYSA-N 0 0 315.373 2.674 50 30 DFEARN C=CCN1CCN(C(=O)COc2cccc3ccccc32)CC1 ZINC000012343748 398385620 /nfs/dbraw/zinc/38/56/20/398385620.db2.gz YWHYSWHXTWKUHS-UHFFFAOYSA-N 0 0 310.397 2.549 50 30 DFEARN N#Cc1ccc(N2CCC[C@H](c3nccn3CC3CC3)C2)nc1 ZINC000082098499 192355465 /nfs/dbraw/zinc/35/54/65/192355465.db2.gz PPYHTRIOLAGSSB-INIZCTEOSA-N 0 0 307.401 2.944 50 30 DFEARN N#C[C@@H](NC(=O)[C@@H]1CC12CCOCC2)c1ccc(Cl)cc1 ZINC000095407934 185356516 /nfs/dbraw/zinc/35/65/16/185356516.db2.gz UXKCCEZIJUOQNN-UONOGXRCSA-N 0 0 304.777 2.838 50 30 DFEARN COC(=O)Cc1cccc(NC(=O)C2(C#N)CCCCC2)c1 ZINC000095418738 185359457 /nfs/dbraw/zinc/35/94/57/185359457.db2.gz UTOMYSZCEONULZ-UHFFFAOYSA-N 0 0 300.358 2.815 50 30 DFEARN COC(=O)[C@H](N[C@H]1CC[C@H](SC)C1)c1cccc(C#N)c1 ZINC000095409270 185357092 /nfs/dbraw/zinc/35/70/92/185357092.db2.gz RJBDEJWICRXRQA-SOUVJXGZSA-N 0 0 304.415 2.646 50 30 DFEARN COc1cccc(OC)c1CC(=O)N[C@H](C#N)c1ccsc1 ZINC000095410555 185357270 /nfs/dbraw/zinc/35/72/70/185357270.db2.gz HKSBQNIFTLELRC-CYBMUJFWSA-N 0 0 316.382 2.689 50 30 DFEARN COc1cc(C#N)ccc1OC[C@@H](O)c1c(F)cccc1F ZINC000095439036 185365862 /nfs/dbraw/zinc/36/58/62/185365862.db2.gz WEAUQZBOEGYZCU-CYBMUJFWSA-N 0 0 305.280 2.957 50 30 DFEARN C[C@H](NS(=O)(=O)CC#N)c1ccccc1Oc1ccccc1 ZINC000095439649 185366005 /nfs/dbraw/zinc/36/60/05/185366005.db2.gz MRXXSHURWMCNFH-ZDUSSCGKSA-N 0 0 316.382 2.983 50 30 DFEARN C#C[C@H](Cc1ccccc1)OC(=O)c1ccc(-n2cnnc2)cc1 ZINC000095459583 185370732 /nfs/dbraw/zinc/37/07/32/185370732.db2.gz JVMVIEBDQUEADF-GOSISDBHSA-N 0 0 317.348 2.669 50 30 DFEARN CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 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/nfs/dbraw/zinc/87/48/21/425874821.db2.gz AMBJQJHRKYTADH-OKILXGFUSA-N 0 0 323.400 2.574 50 30 DFEARN N#Cc1ccc(NCCNc2ncccc2C(F)(F)F)nc1 ZINC000048356447 425875021 /nfs/dbraw/zinc/87/50/21/425875021.db2.gz IQCXWTOTZXTELO-UHFFFAOYSA-N 0 0 307.279 2.891 50 30 DFEARN Cn1cc(C=CC(=O)[C@@H](C#N)c2nc3ccccc3s2)cn1 ZINC000048822618 425877691 /nfs/dbraw/zinc/87/76/91/425877691.db2.gz VIERLNYTLAPYPL-ZHRWSRJISA-N 0 0 308.366 2.919 50 30 DFEARN N#Cc1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1F ZINC000049544531 425879755 /nfs/dbraw/zinc/87/97/55/425879755.db2.gz VAZRRRJUVVQMHP-INIZCTEOSA-N 0 0 308.316 2.916 50 30 DFEARN C[C@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cn2)C[C@H](C)O1 ZINC000071811077 425991576 /nfs/dbraw/zinc/99/15/76/425991576.db2.gz IVOBQHRUGRFXDJ-STQMWFEESA-N 0 0 309.373 2.705 50 30 DFEARN CCOc1ccc(-c2noc(CN(C)C[C@H](C)C#N)n2)cc1 ZINC000071824924 425992610 /nfs/dbraw/zinc/99/26/10/425992610.db2.gz NTPLVQVWIDKZRV-GFCCVEGCSA-N 0 0 300.362 2.727 50 30 DFEARN Cc1cc(C)n(C[C@H]2CCCN2C(=O)c2cccc(C#N)c2)n1 ZINC000071870025 425997654 /nfs/dbraw/zinc/99/76/54/425997654.db2.gz AEXNAGPDQWMTGZ-QGZVFWFLSA-N 0 0 308.385 2.676 50 30 DFEARN C[C@H]1CN(c2c(C#N)cnc3ccc(OC(F)F)cc32)CCO1 ZINC000071939134 426006307 /nfs/dbraw/zinc/00/63/07/426006307.db2.gz SHTAVWAQFZGFBP-JTQLQIEISA-N 0 0 319.311 2.933 50 30 DFEARN N#CCCN(CCC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F ZINC000071903829 426002287 /nfs/dbraw/zinc/00/22/87/426002287.db2.gz ZPIASDUTGNWLMA-ZIAGYGMSSA-N 0 0 303.312 2.724 50 30 DFEARN N#CCN(Cc1ccccc1)S(=O)(=O)Cc1ccccc1F ZINC000069420279 425939960 /nfs/dbraw/zinc/93/99/60/425939960.db2.gz OQFIBCANRJQXQJ-UHFFFAOYSA-N 0 0 318.373 2.681 50 30 DFEARN N#Cc1ccccc1Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000069452790 425940475 /nfs/dbraw/zinc/94/04/75/425940475.db2.gz KSSVWIRQBITJFL-UHFFFAOYSA-N 0 0 305.297 2.773 50 30 DFEARN Cc1cc(C)n([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000069510935 425944419 /nfs/dbraw/zinc/94/44/19/425944419.db2.gz KUWNSGRFQJXUSG-QGZVFWFLSA-N 0 0 308.385 2.849 50 30 DFEARN C[C@@H](C1CC1)N(CCC#N)S(=O)(=O)c1cc(F)cc(F)c1 ZINC000069599681 425949544 /nfs/dbraw/zinc/94/95/44/425949544.db2.gz AIABWSWMOGNHDA-JTQLQIEISA-N 0 0 314.357 2.668 50 30 DFEARN Cc1ccc(CCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c(C)c1 ZINC000103717518 425953556 /nfs/dbraw/zinc/95/35/56/425953556.db2.gz FQJFKXGUPULHNB-MRXNPFEDSA-N 0 0 321.380 2.979 50 30 DFEARN CCN(CC)C(=O)C(C#N)=C(O)C=C(C)c1ccc(F)cc1 ZINC000103682117 425953680 /nfs/dbraw/zinc/95/36/80/425953680.db2.gz FQSLJYFXWFWJTA-HBIYDYFMSA-N 0 0 302.349 2.806 50 30 DFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C)cc2)cc1 ZINC000104141778 425959966 /nfs/dbraw/zinc/95/99/66/425959966.db2.gz QNHVRTBTWVHWPQ-UYTDBDHRSA-N 0 0 323.348 2.713 50 30 DFEARN C[C@@H](C1CC1)N(CCC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000069843495 425960594 /nfs/dbraw/zinc/96/05/94/425960594.db2.gz GNULRGSPQOELKR-LBPRGKRZSA-N 0 0 301.346 2.678 50 30 DFEARN COc1ccc(Br)c(C(=O)OCCCC#N)c1N ZINC000071922221 426005411 /nfs/dbraw/zinc/00/54/11/426005411.db2.gz XOVOSTLCINJUQQ-UHFFFAOYSA-N 0 0 313.151 2.500 50 30 DFEARN Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 ZINC000075130314 426063570 /nfs/dbraw/zinc/06/35/70/426063570.db2.gz ANVPOCDTELDQTD-MRXNPFEDSA-N 0 0 323.400 2.589 50 30 DFEARN N#Cc1cccc(C(=O)NCCc2nc(-c3cccs3)c[nH]2)c1 ZINC000075170777 426066281 /nfs/dbraw/zinc/06/62/81/426066281.db2.gz CLGPIKLEFNBXKE-UHFFFAOYSA-N 0 0 322.393 2.982 50 30 DFEARN Cc1nc([C@@H]2CCCN(c3ncc(C#N)cc3Cl)C2)no1 ZINC000072285210 426012351 /nfs/dbraw/zinc/01/23/51/426012351.db2.gz UJMFCOLLBWBWMX-LLVKDONJSA-N 0 0 303.753 2.682 50 30 DFEARN C=CCO[C@@H](C)C(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1 ZINC000072288006 426012692 /nfs/dbraw/zinc/01/26/92/426012692.db2.gz JDPPXXDYVZJHNJ-TVQRCGJNSA-N 0 0 318.200 2.734 50 30 DFEARN Cc1ccccc1[C@@H](C#N)NC(=O)CCCOc1cccnc1 ZINC000076065995 426096143 /nfs/dbraw/zinc/09/61/43/426096143.db2.gz NAESRSYAEZYLPE-QGZVFWFLSA-N 0 0 309.369 2.930 50 30 DFEARN C[C@H](c1cccnc1)N(C)C(=O)NCCOc1ccc(C#N)cc1 ZINC000076088665 426099489 /nfs/dbraw/zinc/09/94/89/426099489.db2.gz QBTIRRIMTQTNPJ-CQSZACIVSA-N 0 0 324.384 2.735 50 30 DFEARN N#Cc1cccc(CS(=O)(=O)c2nccn2-c2ccccc2)c1 ZINC000075716488 426083347 /nfs/dbraw/zinc/08/33/47/426083347.db2.gz HIVKYFKNPORBLQ-UHFFFAOYSA-N 0 0 323.377 2.718 50 30 DFEARN N#Cc1c(F)cccc1NCCC1N=NC(=S)N1C1CC1 ZINC000170624541 426141322 /nfs/dbraw/zinc/14/13/22/426141322.db2.gz KHYQQZYKRLQIPK-UHFFFAOYSA-N 0 0 303.366 2.567 50 30 DFEARN C=CCN(C(=O)C1CC=CC1)c1nc(C(=O)OCC)cs1 ZINC000077739115 426147558 /nfs/dbraw/zinc/14/75/58/426147558.db2.gz NBDPOPATJULQAX-UHFFFAOYSA-N 0 0 306.387 2.805 50 30 DFEARN N#CC1(NC(=O)Cc2cc(Cl)ccc2Br)CC1 ZINC000133588369 426182188 /nfs/dbraw/zinc/18/21/88/426182188.db2.gz MGLJRCUULALDLI-UHFFFAOYSA-N 0 0 313.582 2.817 50 30 DFEARN COCCOc1ccc(C(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)cc1 ZINC000172310211 426224852 /nfs/dbraw/zinc/22/48/52/426224852.db2.gz GIUCJDZTOZJSMV-KDOFPFPSSA-N 0 0 316.401 2.914 50 30 DFEARN COc1ccc(C(=O)c2cn(O)c3cc(C#N)c(C#N)cc23)cc1 ZINC000085408877 426250784 /nfs/dbraw/zinc/25/07/84/426250784.db2.gz LUMVVCXCTSCVCA-UHFFFAOYSA-N 0 0 317.304 2.862 50 30 DFEARN CC(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)c(Cl)c1 ZINC000119476732 426291120 /nfs/dbraw/zinc/29/11/20/426291120.db2.gz LUANHRGYDLTGHN-UHFFFAOYSA-N 0 0 320.776 2.874 50 30 DFEARN C#CCOc1ccc(NC(=O)N2CC[C@@H](OCC(C)C)C2)cc1 ZINC000089840269 426312644 /nfs/dbraw/zinc/31/26/44/426312644.db2.gz HSWOIRARLIDZFB-QGZVFWFLSA-N 0 0 316.401 2.977 50 30 DFEARN CC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2C(F)(F)F)C1 ZINC000089954664 426321482 /nfs/dbraw/zinc/32/14/82/426321482.db2.gz TWPHDENVVWUTMQ-GFCCVEGCSA-N 0 0 311.307 2.682 50 30 DFEARN CCc1nc(C2(NC(=O)C#Cc3ccccc3)CCCC2)no1 ZINC000175796807 426329445 /nfs/dbraw/zinc/32/94/45/426329445.db2.gz KLVDMHUFMGSUNI-UHFFFAOYSA-N 0 0 309.369 2.569 50 30 DFEARN N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CC=CCC2)CC1 ZINC000096119302 426398970 /nfs/dbraw/zinc/39/89/70/426398970.db2.gz CBJLXYIQIUESFA-CQSZACIVSA-N 0 0 311.385 2.679 50 30 DFEARN N#Cc1cccc(N2CC[C@]3(C2)CCCN(C2CCCC2)C3=O)n1 ZINC000091987471 426346874 /nfs/dbraw/zinc/34/68/74/426346874.db2.gz DJFHOFGAGBEPNL-IBGZPJMESA-N 0 0 324.428 2.715 50 30 DFEARN CC[C@H](NS(=O)(=O)CC#N)c1ccc(OC2CCCC2)cc1 ZINC000095439684 426373825 /nfs/dbraw/zinc/37/38/25/426373825.db2.gz WAQGONRASAJKHL-INIZCTEOSA-N 0 0 322.430 2.902 50 30 DFEARN C[C@H](NC(=O)c1cc(C#N)cn1C)c1ccccc1-n1cccn1 ZINC000153219389 426376319 /nfs/dbraw/zinc/37/63/19/426376319.db2.gz PSGPWKYFEMSMIK-ZDUSSCGKSA-N 0 0 319.368 2.573 50 30 DFEARN C[C@@H](CC[C@H]1CCCO1)NC(=O)NCc1cc(C#N)ccc1F ZINC000095962443 426378292 /nfs/dbraw/zinc/37/82/92/426378292.db2.gz XCPCUIMWSFQDCS-SWLSCSKDSA-N 0 0 319.380 2.844 50 30 DFEARN N#Cc1cccnc1N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1 ZINC000340083315 268938035 /nfs/dbraw/zinc/93/80/35/268938035.db2.gz SJNCUZRRRXVKGB-DOMZBBRYSA-N 0 0 301.296 2.544 50 30 DFEARN N#Cc1cccc(OCCOc2ccc(-n3cncn3)cc2)c1 ZINC000096007423 426386985 /nfs/dbraw/zinc/38/69/85/426386985.db2.gz ISSAEXHQYDMROZ-UHFFFAOYSA-N 0 0 306.325 2.597 50 30 DFEARN CSC[C@@](C)(O)CNc1ccc(Br)cc1C#N ZINC000096008480 426386992 /nfs/dbraw/zinc/38/69/92/426386992.db2.gz LXKMNHBTLSMZQA-LBPRGKRZSA-N 0 0 315.236 2.847 50 30 DFEARN N#Cc1cc(Br)ccc1NC[C@H](O)c1ccncc1 ZINC000096008535 426387479 /nfs/dbraw/zinc/38/74/79/426387479.db2.gz SRKTYOGVTDRRQX-AWEZNQCLSA-N 0 0 318.174 2.861 50 30 DFEARN CCOc1ccc(/C=C\C(=O)N[C@@H](C)CC#N)cc1OCC ZINC000096314607 426413973 /nfs/dbraw/zinc/41/39/73/426413973.db2.gz YGOSRWQNFPPBJV-JWJUJFCLSA-N 0 0 302.374 2.916 50 30 DFEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC[C@H](O)C1 ZINC000096346508 426414285 /nfs/dbraw/zinc/41/42/85/426414285.db2.gz UDFSQMPOKGAGID-LBPRGKRZSA-N 0 0 303.749 2.828 50 30 DFEARN Cc1cc(Br)ccc1C(=O)NC1(C#N)CCOCC1 ZINC000096406429 426415146 /nfs/dbraw/zinc/41/51/46/426415146.db2.gz HWCYDQVDKVADBY-UHFFFAOYSA-N 0 0 323.190 2.560 50 30 DFEARN C#CCOc1ccc(NC(=O)N2CC[C@H](CSC)C2)cc1 ZINC000096418072 426419441 /nfs/dbraw/zinc/41/94/41/426419441.db2.gz QZWNTHRFWUEFPH-ZDUSSCGKSA-N 0 0 304.415 2.915 50 30 DFEARN N#Cc1c(Cl)nsc1NCCCOC[C@H]1CCCO1 ZINC000096429091 426421953 /nfs/dbraw/zinc/42/19/53/426421953.db2.gz USQDQPJWJIQESN-SECBINFHSA-N 0 0 301.799 2.666 50 30 DFEARN N#Cc1cccc(Cl)c1N1CCC[C@H](N2CCCC2=O)C1 ZINC000096429470 426423101 /nfs/dbraw/zinc/42/31/01/426423101.db2.gz YTECVPYGARRTII-ZDUSSCGKSA-N 0 0 303.793 2.803 50 30 DFEARN C#CCOc1ccc(F)cc1NC(=O)NCCc1ccccn1 ZINC000096435300 426425025 /nfs/dbraw/zinc/42/50/25/426425025.db2.gz RZIMWLKPJJUWHZ-UHFFFAOYSA-N 0 0 313.332 2.597 50 30 DFEARN N#Cc1cccc(CNC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)c1 ZINC000096446966 426428269 /nfs/dbraw/zinc/42/82/69/426428269.db2.gz UKYVAHWJLQUPGR-ZWKOTPCHSA-N 0 0 321.380 2.888 50 30 DFEARN Cc1ccc(NCc2cccc(C#N)c2)c(OCC(=O)N(C)C)c1 ZINC000096453410 426430030 /nfs/dbraw/zinc/43/00/30/426430030.db2.gz NZBFCCCQVKFWTR-UHFFFAOYSA-N 0 0 323.396 2.946 50 30 DFEARN N#Cc1csc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)c1 ZINC000096460072 426431139 /nfs/dbraw/zinc/43/11/39/426431139.db2.gz QIJZAAWKDMXFSN-QWHCGFSZSA-N 0 0 322.455 2.746 50 30 DFEARN N#Cc1ccc(/C=C\C(=O)Nc2cccnc2-n2cccn2)cc1 ZINC000097044102 426442495 /nfs/dbraw/zinc/44/24/95/426442495.db2.gz YSJOIEQLKQUTFE-HJWRWDBZSA-N 0 0 315.336 2.791 50 30 DFEARN N#C[C@@H](NC(=O)Cc1cccc(O)c1)c1ccc(Cl)cc1 ZINC000097059269 426444525 /nfs/dbraw/zinc/44/45/25/426444525.db2.gz MROLGCCULQRASP-OAHLLOKOSA-N 0 0 300.745 2.969 50 30 DFEARN CC(C)(C)C(=O)Nc1cnn(CCOc2cccc(C#N)c2)c1 ZINC000097082543 426445941 /nfs/dbraw/zinc/44/59/41/426445941.db2.gz WVNBDWACOLBOHA-UHFFFAOYSA-N 0 0 312.373 2.818 50 30 DFEARN Cc1nnc(SCc2ncnn2CC(C)C)c(C#N)c1C ZINC000097080581 426446081 /nfs/dbraw/zinc/44/60/81/426446081.db2.gz JMKISOWNCBVYBW-UHFFFAOYSA-N 0 0 302.407 2.505 50 30 DFEARN C[C@H]1CC[C@H](C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)O1 ZINC000097080777 426446208 /nfs/dbraw/zinc/44/62/08/426446208.db2.gz VQRGTFZJJSQSSY-JOYOIKCWSA-N 0 0 304.325 2.690 50 30 DFEARN COc1cccc([C@@H](O)CNc2ccc([N+](=O)[O-])c(C#N)c2)c1 ZINC000097144836 426453680 /nfs/dbraw/zinc/45/36/80/426453680.db2.gz XOFPTODYJGAVDW-INIZCTEOSA-N 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CC(=O)Nc1ccn([C@H]2CCN(c3nc(C)ccc3C#N)C2)n1 ZINC000328614848 257263951 /nfs/dbraw/zinc/26/39/51/257263951.db2.gz XBEPFSSAMRTINB-AWEZNQCLSA-N 0 0 310.361 2.518 50 30 DFEARN Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(=O)Nc1cnoc1C ZINC000328614509 257263967 /nfs/dbraw/zinc/26/39/67/257263967.db2.gz AGSAUKPSCBGMMV-FZMZJTMJSA-N 0 0 304.350 2.699 50 30 DFEARN CC(=O)Nc1ccn([C@@H]2CCN(c3ncccc3Cl)C2)n1 ZINC000328614116 257264636 /nfs/dbraw/zinc/26/46/36/257264636.db2.gz VJWJNZYEKQKGND-LLVKDONJSA-N 0 0 305.769 2.991 50 30 DFEARN Cn1cncc1[C@@H]1C[C@H](NC(=O)Nc2ccsc2)CCO1 ZINC000328617002 257264698 /nfs/dbraw/zinc/26/46/98/257264698.db2.gz CGOIYAXBTDINBY-MFKMUULPSA-N 0 0 306.391 2.728 50 30 DFEARN CCC1(CC)Oc2ccc(NC(=O)N[C@H]3CNC(=O)C3)cc2O1 ZINC000328595940 257264959 /nfs/dbraw/zinc/26/49/59/257264959.db2.gz LCJCPDDUTIMVIT-LLVKDONJSA-N 0 0 319.361 2.838 50 30 DFEARN CC(C)[C@H](NC(=O)[C@H]1CCCCC(=O)N1)[C@H](O)C(F)(F)F ZINC000328598921 257265249 /nfs/dbraw/zinc/26/52/49/257265249.db2.gz 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425576148 /nfs/dbraw/zinc/57/61/48/425576148.db2.gz QWZADTPBTOHMHZ-OVCLIPMQSA-N 0 0 301.400 2.881 50 30 DFEARN CC(C)NC(=O)c1ccccc1[S@@](=O)c1ccccc1C#N ZINC000001382473 425577766 /nfs/dbraw/zinc/57/77/66/425577766.db2.gz BPZIGAYELBXUBC-JOCHJYFZSA-N 0 0 312.394 2.863 50 30 DFEARN C=CCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc21 ZINC000002291102 425590460 /nfs/dbraw/zinc/59/04/60/425590460.db2.gz LACKAMSGSBTQRW-UHFFFAOYSA-N 0 0 323.400 2.739 50 30 DFEARN Cc1cccc(Oc2cc(-n3ncc(C#N)c3N)nc(C)n2)c1 ZINC000002182960 425590519 /nfs/dbraw/zinc/59/05/19/425590519.db2.gz ZFONPHHKDHAYEQ-UHFFFAOYSA-N 0 0 306.329 2.525 50 30 DFEARN C=CCSc1nnnn1-c1ccc(OC(=O)C=C(C)C)cc1 ZINC000002144569 425590891 /nfs/dbraw/zinc/59/08/91/425590891.db2.gz FCYAIHNIGDUGKH-UHFFFAOYSA-N 0 0 316.386 2.812 50 30 DFEARN O=C1c2ccc([O-])c(C[NH+]3CCCC3)c2O/C1=C\c1ccncc1 ZINC000002330739 425592612 /nfs/dbraw/zinc/59/26/12/425592612.db2.gz LIHPXQLNIWSFDH-BOPFTXTBSA-N 0 0 322.364 2.999 50 30 DFEARN CCOc1ccc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)cc1 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ZINC000029753755 425828986 /nfs/dbraw/zinc/82/89/86/425828986.db2.gz CAPIEMKXUGRYDW-UHFFFAOYSA-N 0 0 303.362 2.732 50 30 DFEARN C[C@H](NS(=O)(=O)N(C)C1CCCCC1)c1ccc(C#N)cc1 ZINC000030360108 425831112 /nfs/dbraw/zinc/83/11/12/425831112.db2.gz LOIRGELQYGLZGC-ZDUSSCGKSA-N 0 0 321.446 2.718 50 30 DFEARN N#Cc1ccc(NC(=O)COc2cccc3c2CCC[C@H]3O)cc1 ZINC000032691529 425839239 /nfs/dbraw/zinc/83/92/39/425839239.db2.gz UOHKQPXBDDDDNY-QGZVFWFLSA-N 0 0 322.364 2.945 50 30 DFEARN Cc1cc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)on1 ZINC000032835985 425840190 /nfs/dbraw/zinc/84/01/90/425840190.db2.gz FNGDANNKYFBSNX-UHFFFAOYSA-N 0 0 311.297 2.904 50 30 DFEARN N#Cc1cccc(C(=O)NCc2noc(-c3cccs3)n2)c1 ZINC000033327836 425841723 /nfs/dbraw/zinc/84/17/23/425841723.db2.gz HDCFRCGYBSNKNJ-UHFFFAOYSA-N 0 0 310.338 2.600 50 30 DFEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2n[nH]c(C)c21 ZINC000035170844 425843310 /nfs/dbraw/zinc/84/33/10/425843310.db2.gz XENXGNRLJATJOD-GFCCVEGCSA-N 0 0 313.357 2.766 50 30 DFEARN C[C@@H](c1cccnc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000047265878 425868717 /nfs/dbraw/zinc/86/87/17/425868717.db2.gz WMQCSZXTMZIONC-ZDUSSCGKSA-N 0 0 323.400 2.702 50 30 DFEARN N#Cc1c(F)cccc1NCCNc1ncccc1[N+](=O)[O-] ZINC000047330938 425868877 /nfs/dbraw/zinc/86/88/77/425868877.db2.gz YVHMKLWBMLJYKR-UHFFFAOYSA-N 0 0 301.281 2.525 50 30 DFEARN N#Cc1ccccc1CN(C[C@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047774926 425871870 /nfs/dbraw/zinc/87/18/70/425871870.db2.gz PQOIQHAXEKZFIW-HDICACEKSA-N 0 0 300.402 2.718 50 30 DFEARN CCN(Cc1ccc(C#N)cc1F)C(=O)Nc1cc(C)nn1C ZINC000047499201 425870054 /nfs/dbraw/zinc/87/00/54/425870054.db2.gz PJOSPHGMPWQAQK-UHFFFAOYSA-N 0 0 315.352 2.793 50 30 DFEARN Cc1cc(=O)oc(C)c1C(=O)OCc1cn2ccccc2c1C#N ZINC000048300320 425874376 /nfs/dbraw/zinc/87/43/76/425874376.db2.gz YFOBYMXDAXBKRW-UHFFFAOYSA-N 0 0 322.320 2.738 50 30 DFEARN N#Cc1cccnc1NC1CCN(C(=O)c2ccccc2F)CC1 ZINC000048303371 425874451 /nfs/dbraw/zinc/87/44/51/425874451.db2.gz NPYLFBXLVOKSSH-UHFFFAOYSA-N 0 0 324.359 2.809 50 30 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C=CCNC(=O)[C@H](C)OC(=O)Cc1coc2cc(C)c(C)cc12 ZINC000007299623 425640677 /nfs/dbraw/zinc/64/06/77/425640677.db2.gz HQSVTTYUBZBWCR-ZDUSSCGKSA-N 0 0 315.369 2.826 50 30 DFEARN C[C@@](C#N)(NC(=O)CNc1ccc(C(F)(F)F)cc1)C1CC1 ZINC000009118357 425682110 /nfs/dbraw/zinc/68/21/10/425682110.db2.gz MYFJZGZNXBYAFX-AWEZNQCLSA-N 0 0 311.307 2.926 50 30 DFEARN C[C@@]1(c2ccccc2)NC(=O)N(Cc2cc(C#N)ccc2F)C1=O ZINC000009498255 425689040 /nfs/dbraw/zinc/68/90/40/425689040.db2.gz CNEVPCVYYXREQW-SFHVURJKSA-N 0 0 323.327 2.665 50 30 DFEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCc1cccc(F)c1 ZINC000010101241 425698565 /nfs/dbraw/zinc/69/85/65/425698565.db2.gz QQGIWSKMOLSOQO-ZDUSSCGKSA-N 0 0 312.344 2.824 50 30 DFEARN Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@@H](C)C#N ZINC000010814190 425705421 /nfs/dbraw/zinc/70/54/21/425705421.db2.gz YOORANAZSISCLK-NSHDSACASA-N 0 0 322.368 2.887 50 30 DFEARN O=S1(=O)CC[C@H](/N=C/c2ccc(-c3ccc(F)cc3)o2)C1 ZINC000011914268 425715382 /nfs/dbraw/zinc/71/53/82/425715382.db2.gz 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C[C@H](C#N)CNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 ZINC000071915489 426004551 /nfs/dbraw/zinc/00/45/51/426004551.db2.gz OGHMUPMWHLQZPU-SNVBAGLBSA-N 0 0 322.290 2.781 50 30 DFEARN CCN(C)c1cc(CNc2ccc([N+](=O)[O-])cc2C#N)ccn1 ZINC000069653727 425952440 /nfs/dbraw/zinc/95/24/40/425952440.db2.gz ZUZUFKBSDHZWRI-UHFFFAOYSA-N 0 0 311.345 2.930 50 30 DFEARN COc1ccccc1[C@H]1C[C@@H]1NC(=O)NCc1cccc(C#N)c1 ZINC000069704109 425954274 /nfs/dbraw/zinc/95/42/74/425954274.db2.gz GNLHMVWANGXWTE-SJORKVTESA-N 0 0 321.380 2.922 50 30 DFEARN CC(=CC(O)=C(C#N)C(=O)NC(C)C)c1ccccc1Cl ZINC000104069339 425957497 /nfs/dbraw/zinc/95/74/97/425957497.db2.gz PDGJTVBEWOVCLS-RUNBWSAHSA-N 0 0 304.777 2.977 50 30 DFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc(F)c2)cc1 ZINC000104127578 425959236 /nfs/dbraw/zinc/95/92/36/425959236.db2.gz HXUQXPMWAVGNQW-DPEHCCBOSA-N 0 0 311.312 2.843 50 30 DFEARN COCC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069922358 425962274 /nfs/dbraw/zinc/96/22/74/425962274.db2.gz RTRFZTFENLONNY-QGZVFWFLSA-N 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Cc1c(Br)cccc1CS(=O)(=O)CCC#N ZINC000585136882 398435172 /nfs/dbraw/zinc/43/51/72/398435172.db2.gz XLZCPYPQAUXSGU-UHFFFAOYSA-N 0 0 302.193 2.586 50 30 DFEARN CCn1ncc(Br)c1C(=O)Nc1ccc(C#N)cc1 ZINC000032611329 190659747 /nfs/dbraw/zinc/65/97/47/190659747.db2.gz VZXXZZZOQGHUED-UHFFFAOYSA-N 0 0 319.162 2.789 50 30 DFEARN Cn1ccc(NC(=O)/C=C\c2cn(CCC#N)c3ccccc23)n1 ZINC000103325847 185446948 /nfs/dbraw/zinc/44/69/48/185446948.db2.gz AMDGOWLMECCCJJ-FPLPWBNLSA-N 0 0 319.368 2.940 50 30 DFEARN CN(C[C@@H](O)c1ccc(F)cc1)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000069737195 190808905 /nfs/dbraw/zinc/80/89/05/190808905.db2.gz HBXYQQOVIYLURI-MRXNPFEDSA-N 0 0 315.304 2.775 50 30 DFEARN CC(=O)N[C@@]1(c2noc(C)n2)CCN(c2ccc(Cl)cn2)C1 ZINC000328609765 398565378 /nfs/dbraw/zinc/56/53/78/398565378.db2.gz FUARHEIYVHNYOT-AWEZNQCLSA-N 0 0 321.768 2.508 50 30 DFEARN CC(C)c1nnc2n1CCN(Cc1cn3ccccc3c1C#N)C2 ZINC000069921851 398589562 /nfs/dbraw/zinc/58/95/62/398589562.db2.gz VGAWDWSHOIFEFP-UHFFFAOYSA-N 0 0 320.400 2.542 50 30 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320.352 2.850 50 30 DFEARN N#C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccccc1F ZINC000072273373 191095055 /nfs/dbraw/zinc/09/50/55/191095055.db2.gz MMXYJFUIRHFDPD-MRXNPFEDSA-N 0 0 324.359 2.816 50 30 DFEARN C[C@H](Cc1ccc2c(c1)CCO2)NC(=O)c1ccc(C#N)cc1 ZINC000225596871 186281824 /nfs/dbraw/zinc/28/18/24/186281824.db2.gz QLPHCPFQVDXATE-CYBMUJFWSA-N 0 0 306.365 2.854 50 30 DFEARN N#Cc1cccnc1N[C@H]1CCc2nnc(-c3ccccc3)n2C1 ZINC000095999429 398658645 /nfs/dbraw/zinc/65/86/45/398658645.db2.gz MCAREJPRLCIACB-HNNXBMFYSA-N 0 0 316.368 2.639 50 30 DFEARN N#CCC(=O)N(Cc1ccccc1)C[C@]1(O)CCc2ccccc21 ZINC000097097770 398664003 /nfs/dbraw/zinc/66/40/03/398664003.db2.gz UPFDPZRGFHLOKL-HXUWFJFHSA-N 0 0 320.392 2.763 50 30 DFEARN CC[C@H](CC#N)NC(=O)Nc1cc(F)ccc1-n1cccn1 ZINC000097096705 398663923 /nfs/dbraw/zinc/66/39/23/398663923.db2.gz HFWCAXRKJXBVRX-GFCCVEGCSA-N 0 0 301.325 2.825 50 30 DFEARN Cn1ncc2c1CC/C(=C\c1cccc3c1OCCCO3)C2=O ZINC000058175197 282826781 /nfs/dbraw/zinc/82/67/81/282826781.db2.gz 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181008161 /nfs/dbraw/zinc/00/81/61/181008161.db2.gz GCKGOJCBTXLZFQ-UHFFFAOYSA-N 0 0 317.732 2.563 50 30 DFEARN COc1cc(C#N)ccc1OCC(=O)N[C@H]1CCCC[C@H]1C ZINC000003435083 181019644 /nfs/dbraw/zinc/01/96/44/181019644.db2.gz NIDZWHBRIYIDLK-OCCSQVGLSA-N 0 0 302.374 2.641 50 30 DFEARN Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)c1 ZINC000003555417 181033856 /nfs/dbraw/zinc/03/38/56/181033856.db2.gz QCCWPZFYSFCBOS-UHFFFAOYSA-N 0 0 321.380 2.886 50 30 DFEARN O=C(ON1C(=O)c2cccc3cccc(c32)C1=O)c1ccncc1 ZINC000003646872 181043755 /nfs/dbraw/zinc/04/37/55/181043755.db2.gz KEMCODWZXLTKMP-UHFFFAOYSA-N 0 0 318.288 2.603 50 30 DFEARN COC(=O)C1=C(C)NC(=Cc2ccccc2C(F)(F)F)C1=O ZINC000004095438 181072658 /nfs/dbraw/zinc/07/26/58/181072658.db2.gz QPKHLXTZRCFWBJ-YRNVUSSQSA-N 0 0 311.259 2.666 50 30 DFEARN C=CCN(CC=C)CC(=O)Nc1cccc(Oc2cnccn2)c1 ZINC000004108372 181073914 /nfs/dbraw/zinc/07/39/14/181073914.db2.gz DQUKHDSUNRIUIS-UHFFFAOYSA-N 0 0 324.384 2.881 50 30 DFEARN C#CC(C)(C)OC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCC(=C)Cl ZINC000004143720 181078801 /nfs/dbraw/zinc/07/88/01/181078801.db2.gz FPSHTZYXFHJOHF-CRWXNKLISA-N 0 0 322.788 2.675 50 30 DFEARN Cc1ccncc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004273439 181091026 /nfs/dbraw/zinc/09/10/26/181091026.db2.gz XYMGEKZBLBKHIO-OVCLIPMQSA-N 0 0 301.262 2.652 50 30 DFEARN C=CCOc1ccccc1/C=N/NS(=O)(=O)c1ccccc1 ZINC000004372867 181103138 /nfs/dbraw/zinc/10/31/38/181103138.db2.gz ARQPRVXCYOVBCU-GHRIWEEISA-N 0 0 316.382 2.564 50 30 DFEARN C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccc(C)cc2C)C1=O ZINC000004488322 181114226 /nfs/dbraw/zinc/11/42/26/181114226.db2.gz DCTMEYMUDRZAON-ZDUSSCGKSA-N 0 0 318.398 2.882 50 30 DFEARN C=CCN1C(=O)S[C@@H](CC(=O)Nc2cccc(C)c2)C1=O ZINC000004488318 181114348 /nfs/dbraw/zinc/11/43/48/181114348.db2.gz OTYPJFUNVDMPEV-LBPRGKRZSA-N 0 0 304.371 2.574 50 30 DFEARN c1cc(OC[C@H]2CO2)ccc1Cc1ccc(OC[C@@H]2CO2)cc1 ZINC000004521253 181119407 /nfs/dbraw/zinc/11/94/07/181119407.db2.gz 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/nfs/dbraw/zinc/08/18/28/283081828.db2.gz ABQPIBUOVPUSRN-UHFFFAOYSA-N 0 0 306.369 2.642 50 30 DFEARN COCc1cc(C)nc(Sc2ccc([N+](=O)[O-])cn2)c1C#N ZINC000004935532 181174779 /nfs/dbraw/zinc/17/47/79/181174779.db2.gz JIOMHCFTWQENSQ-UHFFFAOYSA-N 0 0 316.342 2.863 50 30 DFEARN C#CCOC(=O)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004953709 181178734 /nfs/dbraw/zinc/17/87/34/181178734.db2.gz HJCAXSVXHYFKOM-UHFFFAOYSA-N 0 0 324.720 2.533 50 30 DFEARN CCNC(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 ZINC000004991031 181186019 /nfs/dbraw/zinc/18/60/19/181186019.db2.gz FICHMXKTZZDMFR-UHFFFAOYSA-N 0 0 320.389 2.879 50 30 DFEARN CC(C)OC(=O)N1CCC(OC(=O)c2cccc(C#N)c2)CC1 ZINC000075611142 191501454 /nfs/dbraw/zinc/50/14/54/191501454.db2.gz GHMINIKKQSKXGZ-UHFFFAOYSA-N 0 0 316.357 2.724 50 30 DFEARN CN(C)C(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1 ZINC000005000329 181188533 /nfs/dbraw/zinc/18/85/33/181188533.db2.gz VEAQYDWSTDAXER-UHFFFAOYSA-N 0 0 302.765 2.819 50 30 DFEARN COc1ccc(Br)cc1/C=N\n1c(C)nnc1C ZINC000005033821 181193870 /nfs/dbraw/zinc/19/38/70/181193870.db2.gz KPQHCOZTSINBRV-AUWJEWJLSA-N 0 0 309.167 2.548 50 30 DFEARN COc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000005415704 181240786 /nfs/dbraw/zinc/24/07/86/181240786.db2.gz IWAZDGBPIHYNJY-GHRIWEEISA-N 0 0 318.398 2.706 50 30 DFEARN CCCN(CC#N)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000074721739 398762231 /nfs/dbraw/zinc/76/22/31/398762231.db2.gz BGNCXNRGEKQAHT-UHFFFAOYSA-N 0 0 315.251 2.989 50 30 DFEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NCc2ccco2)n1 ZINC000005642700 181267380 /nfs/dbraw/zinc/26/73/80/181267380.db2.gz PCPFQNVMNWAMMB-GFCCVEGCSA-N 0 0 315.398 2.960 50 30 DFEARN Cc1ccccc1C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O ZINC000005648412 181268109 /nfs/dbraw/zinc/26/81/09/181268109.db2.gz KTBNCCJSRFOQTE-NGWPFTMJSA-N 0 0 313.382 2.752 50 30 DFEARN N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]1COc2ccccc2O1 ZINC000005693697 181273280 /nfs/dbraw/zinc/27/32/80/181273280.db2.gz AZSCMGJLKOGNIV-ZDUSSCGKSA-N 0 0 311.297 2.718 50 30 DFEARN C[C@@H](NC(=O)N[C@H](CO)Cc1ccccc1)c1cccc(C#N)c1 ZINC000074918413 398775163 /nfs/dbraw/zinc/77/51/63/398775163.db2.gz UODNXYXBLGGXFC-KDOFPFPSSA-N 0 0 323.396 2.522 50 30 DFEARN CC(C)c1nc(S(=O)(=O)N(CCC#N)c2ccccc2)c[nH]1 ZINC000075092141 398784332 /nfs/dbraw/zinc/78/43/32/398784332.db2.gz QGGBRRBRAZUPSJ-UHFFFAOYSA-N 0 0 318.402 2.642 50 30 DFEARN CC(C)(C)[C@H](C#N)NC(=O)c1ccn(-c2cccc(F)c2)n1 ZINC000075094361 398785023 /nfs/dbraw/zinc/78/50/23/398785023.db2.gz AHJYJBWJFQYGAX-AWEZNQCLSA-N 0 0 300.337 2.679 50 30 DFEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)c1 ZINC000005885441 181292975 /nfs/dbraw/zinc/29/29/75/181292975.db2.gz RYCZIBCGZQFZLF-UHFFFAOYSA-N 0 0 324.308 2.960 50 30 DFEARN CC(C)(C#N)c1ccc(NC(=O)N[C@@H]2CCC[C@H]2CO)cc1 ZINC000076069568 398836804 /nfs/dbraw/zinc/83/68/04/398836804.db2.gz MIRHCBMRQIQRIJ-SWLSCSKDSA-N 0 0 301.390 2.770 50 30 DFEARN C=CCN(CC=C)C(=S)NC(=O)/C=C\c1ccc(OC)cc1 ZINC000005907467 181295108 /nfs/dbraw/zinc/29/51/08/181295108.db2.gz GEPVKIMZGROPKJ-FLIBITNWSA-N 0 0 316.426 2.784 50 30 DFEARN COc1cccc(CCOS(=O)(=O)c2ccc(C)cc2)c1 ZINC000143208359 398901642 /nfs/dbraw/zinc/90/16/42/398901642.db2.gz OAYQZEUMGFZVNG-UHFFFAOYSA-N 0 0 306.383 2.952 50 30 DFEARN CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1cccc2ccccc21 ZINC000189109730 200350073 /nfs/dbraw/zinc/35/00/73/200350073.db2.gz BUAHDTBSACBXDU-CYBMUJFWSA-N 0 0 309.369 2.786 50 30 DFEARN C[C@H](Sc1nnnn1C[C@@H]1CCCO1)c1cccc(C#N)c1 ZINC000189818299 200456264 /nfs/dbraw/zinc/45/62/64/200456264.db2.gz XGGIXCSKPGLQTR-FZMZJTMJSA-N 0 0 315.402 2.577 50 30 DFEARN Cc1cccc(-n2c(SCC#N)nc3ccccc3c2=O)n1 ZINC000005972676 181302768 /nfs/dbraw/zinc/30/27/68/181302768.db2.gz AQEKTACTWYIAGM-UHFFFAOYSA-N 0 0 308.366 2.705 50 30 DFEARN Cc1cc(C)cc(NN=Cc2ccc3c(c2)n(C)c(=O)n3C)c1 ZINC000006419012 181340091 /nfs/dbraw/zinc/34/00/91/181340091.db2.gz PKVRVTAKKSUIMM-YBFXNURJSA-N 0 0 308.385 2.940 50 30 DFEARN COc1cccc(-c2nc(C)c(C(=O)N[C@@H]3CC[C@@H](C#N)C3)[nH]2)c1 ZINC000170598527 399008562 /nfs/dbraw/zinc/00/85/62/399008562.db2.gz 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XPIAPOCQSZLYBR-UHFFFAOYSA-N 0 0 311.385 2.714 50 30 DFEARN C=CCOc1ccc(CN2CCC3(C2)OCCO3)cc1Cl ZINC000093012895 193193121 /nfs/dbraw/zinc/19/31/21/193193121.db2.gz MFMHZMHXGGCBQA-UHFFFAOYSA-N 0 0 309.793 2.854 50 30 DFEARN C=C(Cl)CN(C)[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000093331966 193232774 /nfs/dbraw/zinc/23/27/74/193232774.db2.gz WQUAXCUESAJOSR-LLVKDONJSA-N 0 0 317.614 2.660 50 30 DFEARN C#CC(CC)(CC)NC(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000007778531 181494466 /nfs/dbraw/zinc/49/44/66/181494466.db2.gz TYDNOMGMPNWVHI-UHFFFAOYSA-N 0 0 306.387 2.995 50 30 DFEARN N#Cc1ccccc1OC[C@H](O)COc1cccc2[nH]ccc21 ZINC000095974863 193469720 /nfs/dbraw/zinc/46/97/20/193469720.db2.gz VGGCKMILNLVDLD-AWEZNQCLSA-N 0 0 308.337 2.858 50 30 DFEARN COc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1C#N ZINC000096153920 193554327 /nfs/dbraw/zinc/55/43/27/193554327.db2.gz NUTRTOAMCNYIMC-LBPRGKRZSA-N 0 0 303.362 2.505 50 30 DFEARN N#Cc1ccc(OCC(=O)NCc2cccs2)c(Cl)c1 ZINC000007856559 181502823 /nfs/dbraw/zinc/50/28/23/181502823.db2.gz PCDZPBZDZZGVMF-UHFFFAOYSA-N 0 0 306.774 2.968 50 30 DFEARN CN(C)C(=O)c1ccccc1NCCOc1cccc(C#N)c1 ZINC000096427423 193636291 /nfs/dbraw/zinc/63/62/91/193636291.db2.gz FCYBTQXDJUUFMG-UHFFFAOYSA-N 0 0 309.369 2.751 50 30 DFEARN C#CC(CC)(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000007982622 181515243 /nfs/dbraw/zinc/51/52/43/181515243.db2.gz KKCQRWTYDCXVLE-UHFFFAOYSA-N 0 0 320.345 2.534 50 30 DFEARN N#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)cc1 ZINC000282465661 217015206 /nfs/dbraw/zinc/01/52/06/217015206.db2.gz ICYKWHQTWMBLLV-ROUUACIJSA-N 0 0 324.355 2.574 50 30 DFEARN N#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1 ZINC000282465663 217015677 /nfs/dbraw/zinc/01/56/77/217015677.db2.gz ICYKWHQTWMBLLV-ZWKOTPCHSA-N 0 0 324.355 2.574 50 30 DFEARN CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000012868485 181805401 /nfs/dbraw/zinc/80/54/01/181805401.db2.gz QBIWXBIFXGLHSQ-YAINUAMHSA-N 0 0 307.349 2.523 50 30 DFEARN COc1ccccc1CNC(=O)[C@H](C)Oc1ccccc1C#N ZINC000015801005 182018469 /nfs/dbraw/zinc/01/84/69/182018469.db2.gz ONXDQWRAYHCCML-ZDUSSCGKSA-N 0 0 310.353 2.651 50 30 DFEARN C=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000015924160 182024863 /nfs/dbraw/zinc/02/48/63/182024863.db2.gz UNXQDKGYQJSCLI-UHFFFAOYSA-N 0 0 301.293 2.858 50 30 DFEARN Cc1ccc(-n2nnnc2[C@H](C#N)C(=O)c2ccc(F)cc2)cc1 ZINC000016311436 182039718 /nfs/dbraw/zinc/03/97/18/182039718.db2.gz TVPBWVHVIXFVBP-OAHLLOKOSA-N 0 0 321.315 2.600 50 30 DFEARN C=CCOC(=O)/C(=C/c1ccc(O)cc1)NC(=O)c1ccccc1 ZINC000016309615 182039754 /nfs/dbraw/zinc/03/97/54/182039754.db2.gz OQDHWIJOQJREJX-LGMDPLHJSA-N 0 0 323.348 2.892 50 30 DFEARN CCc1ccc(S(=O)(=O)N/N=C\c2ccc(C)s2)cc1 ZINC000017031824 182069712 /nfs/dbraw/zinc/06/97/12/182069712.db2.gz BOOVESMOUATILA-GDNBJRDFSA-N 0 0 308.428 2.931 50 30 DFEARN CCNC(=NS(=O)(=O)c1ccccc1C)c1ccccc1 ZINC000017288305 182080815 /nfs/dbraw/zinc/08/08/15/182080815.db2.gz QTQHDADDHBSPNM-UHFFFAOYSA-N 0 0 302.399 2.740 50 30 DFEARN C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc[nH]n1 ZINC000018221752 182099654 /nfs/dbraw/zinc/09/96/54/182099654.db2.gz QOCSERUSKLYUIN-ZETCQYMHSA-N 0 0 311.139 2.623 50 30 DFEARN c1ccc2oc(NC3=NCN(C4CCCCCC4)CN3)nc2c1 ZINC000019324458 182116189 /nfs/dbraw/zinc/11/61/89/182116189.db2.gz METZHYPWCBJMCJ-UHFFFAOYSA-N 0 0 313.405 2.948 50 30 DFEARN CN1CCN(/N=C/C(Br)=C\c2ccccc2)CC1 ZINC000019770954 182145310 /nfs/dbraw/zinc/14/53/10/182145310.db2.gz SPGPVJVHLDSDDT-MHMBTURYSA-N 0 0 308.223 2.656 50 30 DFEARN CSc1nc(NC[C@@H](C)O)c(C#N)c(-c2ccccc2)n1 ZINC000019820766 182153855 /nfs/dbraw/zinc/15/38/55/182153855.db2.gz KHYCIWXCGJJMLP-SNVBAGLBSA-N 0 0 300.387 2.530 50 30 DFEARN CCOc1c(OC)cc(CNc2ccc(C#N)cn2)cc1OC ZINC000064551030 399228255 /nfs/dbraw/zinc/22/82/55/399228255.db2.gz WNFOQSKPSGHJMW-UHFFFAOYSA-N 0 0 313.357 2.981 50 30 DFEARN Fc1ccc(C2=Nc3ncnn3/C2=N/Cc2ccccc2)cc1 ZINC000021102391 182265609 /nfs/dbraw/zinc/26/56/09/182265609.db2.gz BUKMQTDUUIWUMW-KNTRCKAVSA-N 0 0 305.316 2.998 50 30 DFEARN CN1CCN(Cc2ccccc2C(=O)c2ccccc2C#N)CC1 ZINC000022028137 182305495 /nfs/dbraw/zinc/30/54/95/182305495.db2.gz KKISYKNZHCKBRI-UHFFFAOYSA-N 0 0 319.408 2.537 50 30 DFEARN N#Cc1ccccc1OC(=O)CCCn1c(=O)oc2ccccc21 ZINC000022914654 182341409 /nfs/dbraw/zinc/34/14/09/182341409.db2.gz YNNKQGJMDSPBSV-UHFFFAOYSA-N 0 0 322.320 2.852 50 30 DFEARN CCOC(=O)c1sc(N)c(C#N)c1CN(C)Cc1ccco1 ZINC000023992929 182371339 /nfs/dbraw/zinc/37/13/39/182371339.db2.gz IGYZPFXIBDGBHF-UHFFFAOYSA-N 0 0 319.386 2.604 50 30 DFEARN C#CCOc1ccccc1CN(C)C(=O)[C@H]1CCCc2n[nH]cc21 ZINC000095411678 335035909 /nfs/dbraw/zinc/03/59/09/335035909.db2.gz FYIXNUZGGXHMEO-HNNXBMFYSA-N 0 0 323.396 2.500 50 30 DFEARN C#CCN1CCCC[C@H]1C(=O)Nc1ccc(OC(F)F)cc1 ZINC000040134948 183039142 /nfs/dbraw/zinc/03/91/42/183039142.db2.gz JUNRTUYJKFEPCP-AWEZNQCLSA-N 0 0 308.328 2.714 50 30 DFEARN CCOc1ccccc1N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000040461256 183070975 /nfs/dbraw/zinc/07/09/75/183070975.db2.gz ZLDCJACBKWCYTE-CXAGYDPISA-N 0 0 303.406 2.940 50 30 DFEARN CN(CC(=O)Nc1c(C#N)oc2ccccc21)Cc1ccco1 ZINC000040473977 183073963 /nfs/dbraw/zinc/07/39/63/183073963.db2.gz GMYIGGSYXQTEPX-UHFFFAOYSA-N 0 0 309.325 2.968 50 30 DFEARN Cc1csc(CCNC(=O)N[C@H](C)c2ccc(C#N)cc2)n1 ZINC000041320492 183185988 /nfs/dbraw/zinc/18/59/88/183185988.db2.gz VPEAWWYFURJLDW-GFCCVEGCSA-N 0 0 314.414 2.926 50 30 DFEARN N#Cc1cc([N+](=O)[O-])ccc1Nc1cnn(C[C@@H]2CCCO2)c1 ZINC000043272485 183349420 /nfs/dbraw/zinc/34/94/20/183349420.db2.gz BHFCDJXYVKXPKB-AWEZNQCLSA-N 0 0 313.317 2.586 50 30 DFEARN C#CCOC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000044152256 183396676 /nfs/dbraw/zinc/39/66/76/183396676.db2.gz ATLMPQGMTVHGKF-UHFFFAOYSA-N 0 0 309.300 2.592 50 30 DFEARN C[C@@H](Nc1cccc2c1OCCO2)C(=O)Nc1cccc(C#N)c1 ZINC000055156683 183967041 /nfs/dbraw/zinc/96/70/41/183967041.db2.gz RVWAJGHVKWOQCM-GFCCVEGCSA-N 0 0 323.352 2.769 50 30 DFEARN CO[C@@H](CNC(=O)[C@H](C)Oc1ccccc1C#N)c1ccccc1 ZINC000056469241 184013276 /nfs/dbraw/zinc/01/32/76/184013276.db2.gz TVHCSSAOBKKXAB-KSSFIOAISA-N 0 0 324.380 2.829 50 30 DFEARN COc1cc(C(=O)/C=C/c2ccccc2)ccc1S(C)(=O)=O ZINC000057809995 184055614 /nfs/dbraw/zinc/05/56/14/184055614.db2.gz SYOCTDLQXZYQDN-CSKARUKUSA-N 0 0 316.378 2.995 50 30 DFEARN CS(=O)(=O)c1ccc(CNc2c(F)cc(C#N)cc2F)cc1 ZINC000058003861 184066199 /nfs/dbraw/zinc/06/61/99/184066199.db2.gz RQUXRSGPCPVITF-UHFFFAOYSA-N 0 0 322.336 2.852 50 30 DFEARN CCCOc1ccc2c(c1)C(=O)/C(=C\c1csnn1)CO2 ZINC000058183378 184085393 /nfs/dbraw/zinc/08/53/93/184085393.db2.gz DYSCHCUGDPZELP-POHAHGRESA-N 0 0 302.355 2.986 50 30 DFEARN C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000058202734 184087422 /nfs/dbraw/zinc/08/74/22/184087422.db2.gz HMCGULNUSRXCAR-SFHVURJKSA-N 0 0 323.327 2.665 50 30 DFEARN CCOc1ccc(C(=O)N(C)C2(C#N)CCC2)cc1[N+](=O)[O-] ZINC000058356565 184108523 /nfs/dbraw/zinc/10/85/23/184108523.db2.gz CWFBTOSNDWWRTO-UHFFFAOYSA-N 0 0 303.318 2.512 50 30 DFEARN CN(c1c(F)cccc1F)S(=O)(=O)c1ccc(C#N)cc1 ZINC000058245935 184094420 /nfs/dbraw/zinc/09/44/20/184094420.db2.gz GLQBIWYPDQXVOD-UHFFFAOYSA-N 0 0 308.309 2.662 50 30 DFEARN COc1ccc(OC)c([C@H](O)CNc2ccc(C#N)cc2F)c1 ZINC000058416978 184115195 /nfs/dbraw/zinc/11/51/95/184115195.db2.gz QXBRLQDNMCOWFE-MRXNPFEDSA-N 0 0 316.332 2.860 50 30 DFEARN Cc1cc(Br)ccc1SCC(=O)N(C)CC#N ZINC000058434733 184118401 /nfs/dbraw/zinc/11/84/01/184118401.db2.gz BLJXBRWFKOGZDS-UHFFFAOYSA-N 0 0 313.220 2.832 50 30 DFEARN Cc1sc(NC(=N)N)nc1-c1ccc(Br)cc1 ZINC000058666735 184126239 /nfs/dbraw/zinc/12/62/39/184126239.db2.gz FXKPPARNDJZBJO-UHFFFAOYSA-N 0 0 311.208 2.786 50 30 DFEARN Cc1c(C(=O)N[C@@H](C)CC#N)cnn1-c1cccc(Cl)c1 ZINC000064318190 184294363 /nfs/dbraw/zinc/29/43/63/184294363.db2.gz NFQKLTYYYMXKNT-JTQLQIEISA-N 0 0 302.765 2.866 50 30 DFEARN CC(C)(O)C#Cc1ccc(-c2n[nH]c(Cc3ccccc3)n2)o1 ZINC000065491125 184353872 /nfs/dbraw/zinc/35/38/72/184353872.db2.gz ZIFCFXRZFVLDLD-UHFFFAOYSA-N 0 0 307.353 2.778 50 30 DFEARN O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000005009062 285108344 /nfs/dbraw/zinc/10/83/44/285108344.db2.gz OFVNKRMADPFPSJ-XNTDXEJSSA-N 0 0 300.343 2.915 50 30 DFEARN C=C(C)CNC(=O)Nc1ccccc1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000156583014 197125330 /nfs/dbraw/zinc/12/53/30/197125330.db2.gz UWYUYTIUMGEJIO-GASCZTMLSA-N 0 0 317.433 2.993 50 30 DFEARN COCCOc1cccc(/C=C/C(=O)c2c(C)nn(C)c2C)c1 ZINC000064925851 256540944 /nfs/dbraw/zinc/54/09/44/256540944.db2.gz WAOCBACAEUYTGD-CMDGGOBGSA-N 0 0 314.385 2.958 50 30 DFEARN COc1ccc(Cn2nnnc2S[C@@H](C)CCC#N)cc1 ZINC000225439307 256595596 /nfs/dbraw/zinc/59/55/96/256595596.db2.gz MYZWPILMWBWWFH-NSHDSACASA-N 0 0 303.391 2.514 50 30 DFEARN C[C@]1(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@]1(C#N)C(N)=O ZINC000245254605 256606383 /nfs/dbraw/zinc/60/63/83/256606383.db2.gz AULLVELPQDRFRM-KFKAGJAMSA-N 0 0 304.349 2.668 50 30 DFEARN C[C@@H](CCc1ccco1)Nc1ncnc2c1cnn2CCC#N ZINC000097200236 257272384 /nfs/dbraw/zinc/27/23/84/257272384.db2.gz IEASIXWULYDJAX-LBPRGKRZSA-N 0 0 310.361 2.766 50 30 DFEARN N#C[C@H]1CSCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000342105737 257236820 /nfs/dbraw/zinc/23/68/20/257236820.db2.gz 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ZINC000096476150 426433168 /nfs/dbraw/zinc/43/31/68/426433168.db2.gz FECAYSOBYLSBPW-INIZCTEOSA-N 0 0 324.428 2.770 50 30 DFEARN CCN(Cc1ccoc1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000096483151 426433526 /nfs/dbraw/zinc/43/35/26/426433526.db2.gz CVQQHVQJOFLAEE-KRWDZBQOSA-N 0 0 309.369 2.779 50 30 DFEARN C=CCN(C)C(=O)NCc1ccc(Br)c(F)c1 ZINC000154290188 426434846 /nfs/dbraw/zinc/43/48/46/426434846.db2.gz AKTWGJQIVXEMIQ-UHFFFAOYSA-N 0 0 301.159 2.916 50 30 DFEARN N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CC=CC[C@@H]3C2)c(Cl)c1 ZINC000096500072 426436433 /nfs/dbraw/zinc/43/64/33/426436433.db2.gz MQZAVNMWPKTNCK-BETUJISGSA-N 0 0 322.817 2.798 50 30 DFEARN C[S@](=O)CCCNc1ccc(Br)cc1C#N ZINC000096501520 426438510 /nfs/dbraw/zinc/43/85/10/426438510.db2.gz QRURIMHIPBQUKJ-MRXNPFEDSA-N 0 0 301.209 2.501 50 30 DFEARN Cc1ccccc1/C=C\C(=O)NCCNc1ccc(C#N)cn1 ZINC000097035710 426441284 /nfs/dbraw/zinc/44/12/84/426441284.db2.gz JOFMHFJCUXJZNJ-CLFYSBASSA-N 0 0 306.369 2.503 50 30 DFEARN Cn1ccnc1S[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O 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2.887 50 30 DFEARN N#Cc1ccc(O[C@@H](C(N)=O)c2ccc(F)cc2)c(Cl)c1 ZINC000011119804 425706771 /nfs/dbraw/zinc/70/67/71/425706771.db2.gz LCMRMTWXYBHKEE-CQSZACIVSA-N 0 0 304.708 2.956 50 30 DFEARN C[C@H](C#N)OC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O ZINC000011111427 425706912 /nfs/dbraw/zinc/70/69/12/425706912.db2.gz YHKVXYKUCUGXFM-HQJQHLMTSA-N 0 0 310.762 2.598 50 30 DFEARN C#CCN1C(=O)S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000012342663 425724023 /nfs/dbraw/zinc/72/40/23/425724023.db2.gz ZRUUGHFTUNDCJY-YRNVUSSQSA-N 0 0 322.729 2.918 50 30 DFEARN COc1ccc(C(=O)c2c(N)c(C#N)c3n2CCCCC3)cc1 ZINC000012420436 425728019 /nfs/dbraw/zinc/72/80/19/425728019.db2.gz ITZHJFLZPYCLCI-UHFFFAOYSA-N 0 0 309.369 2.908 50 30 DFEARN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S ZINC000012567296 425731338 /nfs/dbraw/zinc/73/13/38/425731338.db2.gz OXPWWDPSDQFCJG-WQLSENKSSA-N 0 0 307.396 2.788 50 30 DFEARN N#Cc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1 ZINC000014137796 425767951 /nfs/dbraw/zinc/76/79/51/425767951.db2.gz 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/nfs/dbraw/zinc/85/94/12/425859412.db2.gz MSFWRDSPYUCSND-UHFFFAOYSA-N 0 0 322.416 2.963 50 30 DFEARN N#Cc1ccccc1CN1CCN(C(=O)CC2CCCC2)CC1 ZINC000029664025 425827982 /nfs/dbraw/zinc/82/79/82/425827982.db2.gz FWJORCSBJIJWGI-UHFFFAOYSA-N 0 0 311.429 2.783 50 30 DFEARN CC(=O)c1csc(NC(=O)[C@@H](C)Oc2ccccc2C#N)n1 ZINC000029820951 425828468 /nfs/dbraw/zinc/82/84/68/425828468.db2.gz QADHPOMDFSFSTR-SNVBAGLBSA-N 0 0 315.354 2.623 50 30 DFEARN N#Cc1ccc(F)c(COC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000029867307 425829390 /nfs/dbraw/zinc/82/93/90/425829390.db2.gz OSXBSODWCVBWEI-UHFFFAOYSA-N 0 0 300.245 2.963 50 30 DFEARN N#CC1(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CCCC1 ZINC000030230770 425830442 /nfs/dbraw/zinc/83/04/42/425830442.db2.gz JXWHQUNQRUAQGO-HNNXBMFYSA-N 0 0 302.349 2.810 50 30 DFEARN C#CCNC(=O)c1nc(-c2ccccc2)n(-c2cccc(C)c2)n1 ZINC000034910983 425842862 /nfs/dbraw/zinc/84/28/62/425842862.db2.gz QKZDNHHWIJNTGY-UHFFFAOYSA-N 0 0 316.364 2.606 50 30 DFEARN CC(C)(C)OC(=O)N[C@@H](CC(=O)NO)c1ccc(Cl)cc1 ZINC000035629909 425844486 /nfs/dbraw/zinc/84/44/86/425844486.db2.gz BBSBZZOMENOXHG-NSHDSACASA-N 0 0 314.769 2.801 50 30 DFEARN N#Cc1cc(I)ccc1Br ZINC000039937516 425851054 /nfs/dbraw/zinc/85/10/54/425851054.db2.gz KXTNUMXYGMBTSV-UHFFFAOYSA-N 0 0 307.916 2.925 50 30 DFEARN C=C[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccc(OC)cc1 ZINC000043763426 425855301 /nfs/dbraw/zinc/85/53/01/425855301.db2.gz UEJRWVJKYXMCCI-WCVJEAGWSA-N 0 0 306.358 2.643 50 30 DFEARN N#Cc1cccnc1NCCNC(=O)N1CC[C@@H]1c1ccccc1 ZINC000047114654 425868135 /nfs/dbraw/zinc/86/81/35/425868135.db2.gz PCQJQALUFUTQJY-MRXNPFEDSA-N 0 0 321.384 2.522 50 30 DFEARN N#Cc1ccc(N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)cn1 ZINC000340080672 268128338 /nfs/dbraw/zinc/12/83/38/268128338.db2.gz SQIFWKVYDHWKLU-CJNGLKHVSA-N 0 0 301.296 2.544 50 30 DFEARN N#Cc1ccnc(N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c1 ZINC000343244910 268295877 /nfs/dbraw/zinc/29/58/77/268295877.db2.gz RMAIOJFOVNSEGV-DOMZBBRYSA-N 0 0 301.296 2.544 50 30 DFEARN COC(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 ZINC000048813205 425877540 /nfs/dbraw/zinc/87/75/40/425877540.db2.gz CGRMMOQYVLRSEC-ZDUSSCGKSA-N 0 0 319.320 2.840 50 30 DFEARN CC(C)[C@](C)(C#N)NC(=O)CN1CCc2sccc2[C@@H]1C ZINC000050276676 425881501 /nfs/dbraw/zinc/88/15/01/425881501.db2.gz NJYQJORPMDOVNW-LRDDRELGSA-N 0 0 305.447 2.722 50 30 DFEARN Cc1c(-c2cc(-c3cc[nH]c3)nc(N)c2C#N)cc(C#N)n1C ZINC000071775615 425988330 /nfs/dbraw/zinc/98/83/30/425988330.db2.gz MEFWTFAUAPRXDJ-UHFFFAOYSA-N 0 0 302.341 2.716 50 30 DFEARN N#CCC[C@@H](C#N)CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000071832860 425993388 /nfs/dbraw/zinc/99/33/88/425993388.db2.gz ACCXVTAJEVSGBO-AWEZNQCLSA-N 0 0 302.809 2.906 50 30 DFEARN N#Cc1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1Cl ZINC000071894452 426000862 /nfs/dbraw/zinc/00/08/62/426000862.db2.gz QSASIPWZZDSZLD-UHFFFAOYSA-N 0 0 303.793 2.660 50 30 DFEARN CC1(C)COCCN1C(=O)CCCCOc1cccc(C#N)c1 ZINC000071894075 426001480 /nfs/dbraw/zinc/00/14/80/426001480.db2.gz FBBNVIRHFRYSPM-UHFFFAOYSA-N 0 0 316.401 2.745 50 30 DFEARN C=C(Br)Cn1cnc2cc(F)c(F)cc2c1=O ZINC000071907986 426003689 /nfs/dbraw/zinc/00/36/89/426003689.db2.gz GPFRGQWTDQCZLV-UHFFFAOYSA-N 0 0 301.090 2.583 50 30 DFEARN Cc1ccc(C=CC(O)=C(C#N)C(=O)NC2CCCCC2)o1 ZINC000103259824 425940002 /nfs/dbraw/zinc/94/00/02/425940002.db2.gz BIRBEQDBRHBSDO-BOLDSZDNSA-N 0 0 300.358 2.759 50 30 DFEARN C[C@@H](C#N)CNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 ZINC000071915490 426004441 /nfs/dbraw/zinc/00/44/41/426004441.db2.gz OGHMUPMWHLQZPU-JTQLQIEISA-N 0 0 322.290 2.781 50 30 DFEARN C=CCN(C(=O)Cn1ncc(=O)c2ccccc21)c1ccccc1 ZINC000069451125 425940868 /nfs/dbraw/zinc/94/08/68/425940868.db2.gz KADKGQMRFZTYRE-UHFFFAOYSA-N 0 0 319.364 2.616 50 30 DFEARN Cc1cc2cn[nH]c2c(C(=O)N(CCC#N)Cc2cccnc2)c1 ZINC000069534957 425945420 /nfs/dbraw/zinc/94/54/20/425945420.db2.gz UBXRWEOVEVZOQT-UHFFFAOYSA-N 0 0 319.368 2.822 50 30 DFEARN COc1ccc(C(=O)N[C@H](C#N)CC(C)C)cc1OC(F)F ZINC000069538245 425946360 /nfs/dbraw/zinc/94/63/60/425946360.db2.gz IMHVUWRBSJJYPV-NSHDSACASA-N 0 0 312.316 2.965 50 30 DFEARN COc1ccccc1C(N)=NO[C@@H](C)c1nc(C(C)(C)C)no1 ZINC000071913930 426004652 /nfs/dbraw/zinc/00/46/52/426004652.db2.gz FDQZQAQPIRUAPR-JTQLQIEISA-N 0 0 318.377 2.774 50 30 DFEARN N#Cc1cc(Cl)ccc1N1CCN(C(=O)c2ccoc2)CC1 ZINC000069570891 425947461 /nfs/dbraw/zinc/94/74/61/425947461.db2.gz IVAWNIJSBTXINU-UHFFFAOYSA-N 0 0 315.760 2.767 50 30 DFEARN COC(=O)[C@@H](CNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1 ZINC000069592025 425947940 /nfs/dbraw/zinc/94/79/40/425947940.db2.gz OKBSLABRTPUWBG-KRWDZBQOSA-N 0 0 322.364 2.553 50 30 DFEARN COC(=O)CNc1ccc(OCc2cccc(C#N)c2)c(F)c1 ZINC000069571253 425948140 /nfs/dbraw/zinc/94/81/40/425948140.db2.gz IMJLNQQRTREFLS-UHFFFAOYSA-N 0 0 314.316 2.861 50 30 DFEARN C[C@@H](C1CC1)N(CCC#N)S(=O)(=O)c1cccc(F)c1F ZINC000069599513 425949251 /nfs/dbraw/zinc/94/92/51/425949251.db2.gz YHGXEHNCACDZTG-JTQLQIEISA-N 0 0 314.357 2.668 50 30 DFEARN COc1ccc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)cc1 ZINC000103503983 425951405 /nfs/dbraw/zinc/95/14/05/425951405.db2.gz ISQVATPCTFFQDF-INIZCTEOSA-N 0 0 308.337 2.965 50 30 DFEARN Cc1cccc(NC(=O)[C@@H](C#N)C(=O)COc2ccccc2)c1 ZINC000103504006 425951916 /nfs/dbraw/zinc/95/19/16/425951916.db2.gz ZCCHYJSZFXUMIM-INIZCTEOSA-N 0 0 308.337 2.721 50 30 DFEARN N#Cc1ccc([C@@H]2CC(c3ccncc3)=Nc3ncnn32)cc1 ZINC000103546685 425952855 /nfs/dbraw/zinc/95/28/55/425952855.db2.gz PSXMZMOGAXKNSQ-INIZCTEOSA-N 0 0 300.325 2.601 50 30 DFEARN O=C(Cc1nc2cc([N+](=O)[O-])ccc2[nH]c1=O)c1ccccc1 ZINC000103984538 425956139 /nfs/dbraw/zinc/95/61/39/425956139.db2.gz AFSPPJZKMZPUCU-ZROIWOOFSA-N 0 0 309.281 2.726 50 30 DFEARN CCc1ncc2c(n1)CN(CCCOc1ccc(C#N)cc1)CC2 ZINC000070038603 425967121 /nfs/dbraw/zinc/96/71/21/425967121.db2.gz GUBZNCKDAUGVLE-UHFFFAOYSA-N 0 0 322.412 2.738 50 30 DFEARN CCOc1ccc2c(c1)C[C@@H](C(=O)[C@H](C#N)c1ccccn1)CO2 ZINC000072270445 426011692 /nfs/dbraw/zinc/01/16/92/426011692.db2.gz NQZMUWWUHDNKPP-GDBMZVCRSA-N 0 0 322.364 2.908 50 30 DFEARN COc1cc(C#N)ccc1OCCN(C)Cc1nc(C)cs1 ZINC000072293952 426013162 /nfs/dbraw/zinc/01/31/62/426013162.db2.gz CUNISHFXPYIWSQ-UHFFFAOYSA-N 0 0 317.414 2.843 50 30 DFEARN COc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1OC ZINC000072621981 426018597 /nfs/dbraw/zinc/01/85/97/426018597.db2.gz CIIGJQXMWDMWGG-UHFFFAOYSA-N 0 0 314.341 2.853 50 30 DFEARN CCc1cc(C#N)c(NC(=O)c2csc(NC(C)=O)n2)s1 ZINC000076040687 426095220 /nfs/dbraw/zinc/09/52/20/426095220.db2.gz UCWIZTIAFHMUTM-UHFFFAOYSA-N 0 0 320.399 2.849 50 30 DFEARN N#Cc1ccc(N2CCC(N3CCCNC3=O)CC2)cc1Cl ZINC000163861367 426110409 /nfs/dbraw/zinc/11/04/09/426110409.db2.gz NNHKAEFCVIISTN-UHFFFAOYSA-N 0 0 318.808 2.596 50 30 DFEARN C#Cc1cccc(N(Cc2ccncc2)C(=O)[C@@H]2CCCO2)c1 ZINC000171633933 426201344 /nfs/dbraw/zinc/20/13/44/426201344.db2.gz RPJXULQACXMDNL-SFHVURJKSA-N 0 0 306.365 2.775 50 30 DFEARN C[C@H](CO)CSc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC000170604217 426139378 /nfs/dbraw/zinc/13/93/78/426139378.db2.gz OGQHQPUECHOART-SECBINFHSA-N 0 0 303.343 2.735 50 30 DFEARN CC(C)(C)c1csc(CNC(=O)c2ccc(C#N)nc2)n1 ZINC000115371533 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425638064 /nfs/dbraw/zinc/63/80/64/425638064.db2.gz ILONYTVHTNTGAU-UHFFFAOYSA-N 0 0 306.369 2.758 50 30 DFEARN C=CCCC(=O)N1CCC[C@H](CNC(=O)c2ccc(F)cc2)C1 ZINC000012747227 425736686 /nfs/dbraw/zinc/73/66/86/425736686.db2.gz MLZSUOQDOAMKMM-CQSZACIVSA-N 0 0 318.392 2.760 50 30 DFEARN N#CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1 ZINC000012776054 425737723 /nfs/dbraw/zinc/73/77/23/425737723.db2.gz VKLFHWISEFFDQN-HNNXBMFYSA-N 0 0 323.327 2.956 50 30 DFEARN COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C ZINC000009156207 425682682 /nfs/dbraw/zinc/68/26/82/425682682.db2.gz ZKPWZFDQAFQEGC-UHFFFAOYSA-N 0 0 312.325 2.552 50 30 DFEARN N#Cc1cccc(NC(=O)CSc2nc3cccnc3[nH]2)c1 ZINC000009151444 425682908 /nfs/dbraw/zinc/68/29/08/425682908.db2.gz DNFTYWFIQOZSRE-UHFFFAOYSA-N 0 0 309.354 2.560 50 30 DFEARN CN(CC(=O)Nc1ccc(F)cc1)Cc1ccc(C#N)cc1F ZINC000009390299 425687659 /nfs/dbraw/zinc/68/76/59/425687659.db2.gz QCNHVSPDMNMXSV-UHFFFAOYSA-N 0 0 315.323 2.907 50 30 DFEARN COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C#N)cc1 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O=C1CCCC2=C1[C@@H](c1ncc[nH]1)c1cc3c(cc1N2)OCO3 ZINC000018196681 425788880 /nfs/dbraw/zinc/78/88/80/425788880.db2.gz KMUJQIHUZUWSOE-HNNXBMFYSA-N 0 0 309.325 2.703 50 30 DFEARN C[C@H]1CC(=O)C2C(=Nc3ncnn3[C@H]2c2cc(F)cc(F)c2)C1 ZINC000018222950 425789815 /nfs/dbraw/zinc/78/98/15/425789815.db2.gz YRUDNIIVAOELMC-GLEZIHRCSA-N 0 0 316.311 2.824 50 30 DFEARN Cc1nnc(N2CCC([C@H](O)c3ccccc3)CC2)c(C#N)c1C ZINC000024056056 425798845 /nfs/dbraw/zinc/79/88/45/425798845.db2.gz XRXZLLFRPLRVCK-GOSISDBHSA-N 0 0 322.412 2.915 50 30 DFEARN Cc1noc2c1[C@@H](c1ccc(O)c(O)c1)C1=C(CCCC1=O)N2 ZINC000013692106 425758976 /nfs/dbraw/zinc/75/89/76/425758976.db2.gz IIEDILMSNBTWKL-OAHLLOKOSA-N 0 0 312.325 2.959 50 30 DFEARN FC(F)(F)Oc1ccc(C=NNc2ncnc3[nH]cnc32)cc1 ZINC000044928576 425858739 /nfs/dbraw/zinc/85/87/39/425858739.db2.gz JKEQOFDVDGVIHD-IGCPIRJNSA-N 0 0 322.250 2.698 50 30 DFEARN N#Cc1c(Cl)nsc1NCc1ccc(-n2cccn2)nc1 ZINC000044975188 425859312 /nfs/dbraw/zinc/85/93/12/425859312.db2.gz NOPXLJSPMSJMAH-UHFFFAOYSA-N 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ZINC000069491116 425942844 /nfs/dbraw/zinc/94/28/44/425942844.db2.gz WWNPZHCQIMRRAC-OAHLLOKOSA-N 0 0 316.792 2.547 50 30 DFEARN Cc1nc(C)n(C[C@@H]2CCCN2Cc2ccc(F)cc2C#N)n1 ZINC000069564502 425946117 /nfs/dbraw/zinc/94/61/17/425946117.db2.gz SGROOZTXYBXTHI-KRWDZBQOSA-N 0 0 313.380 2.570 50 30 DFEARN CC[C@H](C#N)NC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F ZINC000069563563 425946790 /nfs/dbraw/zinc/94/67/90/425946790.db2.gz YGLVXYXVSSIJKN-NXEZZACHSA-N 0 0 300.280 2.891 50 30 DFEARN C#Cc1cccc(N(C)S(=O)(=O)c2cccc(F)c2C#N)c1 ZINC000071916107 426004658 /nfs/dbraw/zinc/00/46/58/426004658.db2.gz SBFOHMCVQPCNRA-UHFFFAOYSA-N 0 0 314.341 2.504 50 30 DFEARN CO[C@@H](C)C(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069593760 425949759 /nfs/dbraw/zinc/94/97/59/425949759.db2.gz RLARLUYEARFEED-KSSFIOAISA-N 0 0 324.380 2.981 50 30 DFEARN COc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)c1 ZINC000103504015 425951489 /nfs/dbraw/zinc/95/14/89/425951489.db2.gz QWECABGTZVXEGT-MRXNPFEDSA-N 0 0 308.337 2.965 50 30 DFEARN COc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(C)cc2)c1 ZINC000103503648 425951854 /nfs/dbraw/zinc/95/18/54/425951854.db2.gz KTVLBRFPVXWTJG-MRXNPFEDSA-N 0 0 308.337 2.965 50 30 DFEARN CCN(C[C@H]1CCCO1)C(=O)Nc1cc(C#N)ccc1OC ZINC000069879299 425961664 /nfs/dbraw/zinc/96/16/64/425961664.db2.gz UJGBZGACEOZPEZ-CYBMUJFWSA-N 0 0 303.362 2.600 50 30 DFEARN C=CCO[C@H](C)C(=O)N[C@@H](C)c1nc(-c2ccncc2)cs1 ZINC000075136697 426065175 /nfs/dbraw/zinc/06/51/75/426065175.db2.gz ZHKAVMUPOUBUCG-NWDGAFQWSA-N 0 0 317.414 2.973 50 30 DFEARN C[C@@H](NC(=O)c1ncoc1[C@H]1CCCO1)c1cccc(C#N)c1 ZINC000072304546 426014568 /nfs/dbraw/zinc/01/45/68/426014568.db2.gz MOCFQDNHNGOEKQ-BXUZGUMPSA-N 0 0 311.341 2.889 50 30 DFEARN N#CCCN(CN1C(=O)C[C@@H]1c1ccccc1)CC(F)(F)F ZINC000072312358 426014914 /nfs/dbraw/zinc/01/49/14/426014914.db2.gz UFSFCECJCSTXFU-CYBMUJFWSA-N 0 0 311.307 2.695 50 30 DFEARN C=CCn1c(=O)oc2ccc(C(=O)N3CCCCCC3)cc21 ZINC000075403177 426073020 /nfs/dbraw/zinc/07/30/20/426073020.db2.gz MKMYCRCYJWODFA-UHFFFAOYSA-N 0 0 300.358 2.797 50 30 DFEARN N#CCCN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 ZINC000171802561 426212700 /nfs/dbraw/zinc/21/27/00/426212700.db2.gz QXNWPQFDRQEETJ-UHFFFAOYSA-N 0 0 310.375 2.996 50 30 DFEARN COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1cccc(CC#N)c1 ZINC000089396571 426289352 /nfs/dbraw/zinc/28/93/52/426289352.db2.gz FJKMLDOMUXOFKY-JKSUJKDBSA-N 0 0 314.385 2.604 50 30 DFEARN N#Cc1cccc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)c1 ZINC000089883958 426315752 /nfs/dbraw/zinc/31/57/52/426315752.db2.gz JDSSQEZQFGSDLF-UHFFFAOYSA-N 0 0 318.340 2.665 50 30 DFEARN C=CC[N@H+](CCc1ccccc1)CC(=O)[N-]OCc1ccccc1 ZINC000089893963 426316038 /nfs/dbraw/zinc/31/60/38/426316038.db2.gz GOGZSKZADZGQNM-UHFFFAOYSA-N 0 0 324.424 2.965 50 30 DFEARN Cn1ccnc1C[C@@H]1CCCN(Cc2ccc(F)cc2C#N)C1 ZINC000090004114 426323938 /nfs/dbraw/zinc/32/39/38/426323938.db2.gz LRIICVMZGFRQKH-AWEZNQCLSA-N 0 0 312.392 2.886 50 30 DFEARN N#Cc1ccccc1OCC(=O)N(CC(F)(F)F)C1CCC1 ZINC000175062975 426276620 /nfs/dbraw/zinc/27/66/20/426276620.db2.gz 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C=C(Br)CN(C)Cc1ccc([S@](C)=O)cc1 ZINC000178417280 426626457 /nfs/dbraw/zinc/62/64/57/426626457.db2.gz SEKLSGABUUBIGL-INIZCTEOSA-N 0 0 302.237 2.764 50 30 DFEARN N#Cc1ccc(C(=O)Nc2ccc3nccnc3c2)nc1Cl ZINC000241124124 426714662 /nfs/dbraw/zinc/71/46/62/426714662.db2.gz JFUNHLNATGREJA-UHFFFAOYSA-N 0 0 309.716 2.802 50 30 DFEARN O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2)c([N+](=O)[O-])c1 ZINC000245267930 426732656 /nfs/dbraw/zinc/73/26/56/426732656.db2.gz NFICGVFXASYDJR-UHFFFAOYSA-N 0 0 302.246 2.655 50 30 DFEARN Cn1cccc1[C@H]1CCCN1Cc1cnc2ccc(C#N)cn12 ZINC000179706106 426813848 /nfs/dbraw/zinc/81/38/48/426813848.db2.gz NOCWOGPLHXCTPZ-QGZVFWFLSA-N 0 0 305.385 2.882 50 30 DFEARN Cn1cccc1[C@@H]1CCCN1Cc1cnc2ccc(C#N)cn12 ZINC000179706094 426815666 /nfs/dbraw/zinc/81/56/66/426815666.db2.gz NOCWOGPLHXCTPZ-KRWDZBQOSA-N 0 0 305.385 2.882 50 30 DFEARN CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000247951886 426967833 /nfs/dbraw/zinc/96/78/33/426967833.db2.gz MHAUSLZDJLRROD-IVZWLZJFSA-N 0 0 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427771205 /nfs/dbraw/zinc/77/12/05/427771205.db2.gz RRJKCGLHHBRKHP-UHFFFAOYSA-N 0 0 309.369 2.747 50 30 DFEARN CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccc(F)cc1C#N ZINC000345825903 427923124 /nfs/dbraw/zinc/92/31/24/427923124.db2.gz BRXKYKNWNLYAOH-OKZBNKHCSA-N 0 0 318.392 2.713 50 30 DFEARN CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccc(F)cc1C#N ZINC000345825904 427923215 /nfs/dbraw/zinc/92/32/15/427923215.db2.gz BRXKYKNWNLYAOH-RCCFBDPRSA-N 0 0 318.392 2.713 50 30 DFEARN Cc1nnc([C@@H]2CCCCN2CCOc2ccccc2C#N)[nH]1 ZINC000408473377 428669945 /nfs/dbraw/zinc/66/99/45/428669945.db2.gz ZICIKPNNLIUMJB-HNNXBMFYSA-N 0 0 311.389 2.591 50 30 DFEARN N#Cc1c(NC(=O)[C@H]2CCCO2)cccc1OC(F)(F)F ZINC000411116270 428740656 /nfs/dbraw/zinc/74/06/56/428740656.db2.gz VCQLMFHDAKXGPL-LLVKDONJSA-N 0 0 300.236 2.574 50 30 DFEARN Cc1cc(N2C[C@@H](c3ccccc3)[C@](F)(CO)C2)c(C#N)cn1 ZINC000425267677 429255113 /nfs/dbraw/zinc/25/51/13/429255113.db2.gz MBZYLPPLNIPASF-FUHWJXTLSA-N 0 0 311.360 2.566 50 30 DFEARN CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1csnn1)CC2 ZINC000058191090 276296313 /nfs/dbraw/zinc/29/63/13/276296313.db2.gz RSTLOVXXEZUKHN-TWGQIWQCSA-N 0 0 317.370 2.564 50 30 DFEARN COc1cc2c(cc1OC)C(=O)/C(=C/c1cnn3cccnc13)C2 ZINC000095472879 277393607 /nfs/dbraw/zinc/39/36/07/277393607.db2.gz RNCLREZXHIORKT-KPKJPENVSA-N 0 0 321.336 2.569 50 30 DFEARN N#Cc1cccc(C#N)c1N1CC[C@H](c2nc(C3CC3)no2)C1 ZINC000583617635 430411649 /nfs/dbraw/zinc/41/16/49/430411649.db2.gz UGYFDTYCBHZOFD-AWEZNQCLSA-N 0 0 305.341 2.684 50 30 DFEARN COc1ccc(NC2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1 ZINC000004819000 277916630 /nfs/dbraw/zinc/91/66/30/277916630.db2.gz SBBRZBPKGGQWMH-UHFFFAOYSA-N 0 0 322.364 2.960 50 30 DFEARN CC1(C)c2ccccc2N2C1=CC(=O)[C@@](O)(c1ccccc1)C2=O ZINC000001044254 278453379 /nfs/dbraw/zinc/45/33/79/278453379.db2.gz JSZZRFHXEQCEJM-FQEVSTJZSA-N 0 0 319.360 2.665 50 30 DFEARN Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]C1CCCC1 ZINC000005386429 278577994 /nfs/dbraw/zinc/57/79/94/278577994.db2.gz 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425561861 /nfs/dbraw/zinc/56/18/61/425561861.db2.gz KSDNZWGHYLJERF-MHWRWJLKSA-N 0 0 308.790 2.961 50 30 DFEARN COC(=O)c1sc(NC(=O)c2ccccc2)c(C#N)c1C ZINC000000484417 425564954 /nfs/dbraw/zinc/56/49/54/425564954.db2.gz YYPKRABQAFIMPY-UHFFFAOYSA-N 0 0 300.339 2.967 50 30 DFEARN CCc1nc2ccccc2c(=O)n1/N=C/c1cccc(C)c1O ZINC000000525951 425566152 /nfs/dbraw/zinc/56/61/52/425566152.db2.gz OHTLPVSMMASADR-YBFXNURJSA-N 0 0 307.353 2.855 50 30 DFEARN CCc1nc2ccccc2c(=O)n1/N=C/c1cc(OC)ccc1O ZINC000000530852 425568286 /nfs/dbraw/zinc/56/82/86/425568286.db2.gz WKYYMBCZNRZXFW-YBFXNURJSA-N 0 0 323.352 2.555 50 30 DFEARN N#Cc1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1 ZINC000000541552 425568368 /nfs/dbraw/zinc/56/83/68/425568368.db2.gz VGUISGRXNSMZGK-UHFFFAOYSA-N 0 0 316.320 2.906 50 30 DFEARN Cc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)o1 ZINC000001299738 425576353 /nfs/dbraw/zinc/57/63/53/425576353.db2.gz SVPVTWOUABFZRC-CXUHLZMHSA-N 0 0 314.370 2.929 50 30 DFEARN Cc1snc(S(=O)(=O)Cc2cccc(Cl)c2)c1C#N ZINC000001399891 425580395 /nfs/dbraw/zinc/58/03/95/425580395.db2.gz XMJFZFCOFXEYII-UHFFFAOYSA-N 0 0 312.803 2.951 50 30 DFEARN CCN1/C(=N/Cc2cccnc2)SC[C@]1(O)c1ccccc1 ZINC000001438923 425580734 /nfs/dbraw/zinc/58/07/34/425580734.db2.gz ZKCCTAUQIBJOET-DOMQTXCISA-N 0 0 313.426 2.852 50 30 DFEARN O=C(c1cccs1)C1=C(O)C(=O)N[C@@H]1c1cccc(F)c1 ZINC000001443860 425581390 /nfs/dbraw/zinc/58/13/90/425581390.db2.gz CHMGPXCGWLYTAE-GFCCVEGCSA-N 0 0 303.314 2.753 50 30 DFEARN CCOCCCNc1oc(COc2ccccc2)nc1C#N ZINC000001805378 425586828 /nfs/dbraw/zinc/58/68/28/425586828.db2.gz YETZOXKOEGPXEU-UHFFFAOYSA-N 0 0 301.346 2.964 50 30 DFEARN Cc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2)cc1 ZINC000001719462 425587238 /nfs/dbraw/zinc/58/72/38/425587238.db2.gz KTJCQVMWEPIPJX-WUSSVBECSA-N 0 0 300.383 2.973 50 30 DFEARN N#Cc1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1 ZINC000003225040 425611158 /nfs/dbraw/zinc/61/11/58/425611158.db2.gz KSOKYXYWTBVIEL-VOTSOKGWSA-N 0 0 312.350 2.815 50 30 DFEARN COc1cccc(/C=N/NC(=S)Nc2ccc(F)cc2)c1O ZINC000002506353 425594598 /nfs/dbraw/zinc/59/45/98/425594598.db2.gz PVOYLHXQQWWACE-RQZCQDPDSA-N 0 0 319.361 2.860 50 30 DFEARN C=CCOC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1 ZINC000002479782 425594814 /nfs/dbraw/zinc/59/48/14/425594814.db2.gz OJVQLQLCHBLWGO-UHFFFAOYSA-N 0 0 314.337 2.780 50 30 DFEARN N#Cc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 ZINC000002633560 425598082 /nfs/dbraw/zinc/59/80/82/425598082.db2.gz MZHRSLUYDAKVSV-UHFFFAOYSA-N 0 0 300.745 2.907 50 30 DFEARN COc1cc(NC=C2C(=O)CC(C)(C)CC2=O)cc(OC)c1 ZINC000002782724 425602365 /nfs/dbraw/zinc/60/23/65/425602365.db2.gz GIHIVAXDNPYWFA-UHFFFAOYSA-N 0 0 303.358 2.958 50 30 DFEARN C=CCNC(=S)Nc1ccccc1NC(=S)NCC=C ZINC000002832181 425605888 /nfs/dbraw/zinc/60/58/88/425605888.db2.gz DKPJGDGKMSPTIN-UHFFFAOYSA-N 0 0 306.460 2.631 50 30 DFEARN CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000000257364 425549984 /nfs/dbraw/zinc/54/99/84/425549984.db2.gz QBIWXBIFXGLHSQ-TZZQJPOUSA-N 0 0 307.349 2.523 50 30 DFEARN CN(CCCC#N)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000007543659 425645909 /nfs/dbraw/zinc/64/59/09/425645909.db2.gz UDKRSAUCJFZHEZ-UHFFFAOYSA-N 0 0 315.295 2.759 50 30 DFEARN N#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000008730084 425674732 /nfs/dbraw/zinc/67/47/32/425674732.db2.gz JVSQQQCDNYRHHK-UHFFFAOYSA-N 0 0 306.321 2.623 50 30 DFEARN N#Cc1c(CN2CCN(c3ccccn3)CC2)cn2ccccc12 ZINC000008744641 425675779 /nfs/dbraw/zinc/67/57/79/425675779.db2.gz OEBHPAZBRIXULV-UHFFFAOYSA-N 0 0 317.396 2.528 50 30 DFEARN CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)Nc2ccccn2)N1 ZINC000004622832 425618632 /nfs/dbraw/zinc/61/86/32/425618632.db2.gz KKHDLCVWTDQWON-PTNGSMBKSA-N 0 0 321.380 2.555 50 30 DFEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(CC)cc1 ZINC000004716238 425621344 /nfs/dbraw/zinc/62/13/44/425621344.db2.gz AXYGLFTXIOIRFM-INIZCTEOSA-N 0 0 324.384 2.859 50 30 DFEARN CC/C(=N\N1CCN(c2ccccn2)CC1)c1ccc(O)cc1 ZINC000004872662 425621899 /nfs/dbraw/zinc/62/18/99/425621899.db2.gz CGXJXJOGGPVYRM-LVZFUZTISA-N 0 0 310.401 2.724 50 30 DFEARN Cc1ccc(NC(=O)NC(=O)COc2cccc(C#N)c2)c(C)c1 ZINC000006400801 425628077 /nfs/dbraw/zinc/62/80/77/425628077.db2.gz OKHBKZOKOPJLTJ-UHFFFAOYSA-N 0 0 323.352 2.902 50 30 DFEARN Fc1ccc(F)c(C2=NN/C(=N\C[C@H]3CCCO3)SC2)c1 ZINC000006840702 425629914 /nfs/dbraw/zinc/62/99/14/425629914.db2.gz VNGAZOFVHMCQPP-SNVBAGLBSA-N 0 0 311.357 2.540 50 30 DFEARN C[C@H](C(=O)Nc1ccccc1C#N)N1CCc2ccccc2C1 ZINC000007378623 425641751 /nfs/dbraw/zinc/64/17/51/425641751.db2.gz MAZZUGRBUFSBGZ-CQSZACIVSA-N 0 0 305.381 2.944 50 30 DFEARN N#Cc1cccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c1 ZINC000007395559 425642320 /nfs/dbraw/zinc/64/23/20/425642320.db2.gz GZIRESWTEDVQSF-UHFFFAOYSA-N 0 0 301.248 2.876 50 30 DFEARN Cc1ccc(OCCN(C)C(=O)COc2ccccc2C#N)cc1 ZINC000012754113 425737720 /nfs/dbraw/zinc/73/77/20/425737720.db2.gz UIDVAGXZSWUCDI-UHFFFAOYSA-N 0 0 324.380 2.783 50 30 DFEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC1CCCC1 ZINC000009613619 425691889 /nfs/dbraw/zinc/69/18/89/425691889.db2.gz LRRACBKMSOVACB-LBPRGKRZSA-N 0 0 310.357 2.764 50 30 DFEARN COc1ccc(-c2nc(C)c(C(=O)OCC#N)s2)cc1OC ZINC000010692430 425704811 /nfs/dbraw/zinc/70/48/11/425704811.db2.gz BMHQGEWRVRUKFG-UHFFFAOYSA-N 0 0 318.354 2.816 50 30 DFEARN C=CCNS(=O)(=O)c1cc(Cl)c(OCC)cc1Cl ZINC000011566144 425710244 /nfs/dbraw/zinc/71/02/44/425710244.db2.gz QDLKRZMSHUMTHJ-UHFFFAOYSA-N 0 0 310.202 2.856 50 30 DFEARN Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)cc2O)n1 ZINC000011865317 425713066 /nfs/dbraw/zinc/71/30/66/425713066.db2.gz YQTBWXQVPDVTMX-UHFFFAOYSA-N 0 0 314.366 2.956 50 30 DFEARN C=CCN1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1 ZINC000012363530 425723417 /nfs/dbraw/zinc/72/34/17/425723417.db2.gz XANCJJXCYRVZTA-UHFFFAOYSA-N 0 0 301.337 2.803 50 30 DFEARN CCOC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2 ZINC000012325055 425724571 /nfs/dbraw/zinc/72/45/71/425724571.db2.gz KZLKZUAMFQMBEQ-UHFFFAOYSA-N 0 0 312.325 2.644 50 30 DFEARN Cc1ccc(OCCN(C)C(=O)COc2ccc(C#N)cc2)cc1 ZINC000014244140 425769257 /nfs/dbraw/zinc/76/92/57/425769257.db2.gz YNIIHFLRJAAZPA-UHFFFAOYSA-N 0 0 324.380 2.783 50 30 DFEARN N#Cc1ncn(-c2ncnc3sc(-c4ccccc4)cc32)n1 ZINC000014272128 425770989 /nfs/dbraw/zinc/77/09/89/425770989.db2.gz XILWTBGBGAXJRY-UHFFFAOYSA-N 0 0 304.338 2.811 50 30 DFEARN N#Cc1cccc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)c1 ZINC000014704858 425774725 /nfs/dbraw/zinc/77/47/25/425774725.db2.gz HZQWJILFYFQBKB-UHFFFAOYSA-N 0 0 319.364 2.837 50 30 DFEARN C=CCn1c(CNC(=O)/C=C/c2cccs2)nnc1SC ZINC000015067840 425778010 /nfs/dbraw/zinc/77/80/10/425778010.db2.gz HECVYDKQDBOQFO-VOTSOKGWSA-N 0 0 320.443 2.577 50 30 DFEARN CCCNC(=NS(=O)(=O)c1cccs1)c1ccccc1 ZINC000016286452 425785512 /nfs/dbraw/zinc/78/55/12/425785512.db2.gz SIOYMPWUXJVSJG-UHFFFAOYSA-N 0 0 308.428 2.883 50 30 DFEARN Clc1cccc(OCC#CCN2CCOCC2)c1Cl ZINC000016623009 425786461 /nfs/dbraw/zinc/78/64/61/425786461.db2.gz YPOHEEGJSBZMRE-UHFFFAOYSA-N 0 0 300.185 2.708 50 30 DFEARN CCN1CCc2nc(NC(=O)c3ccc(C#N)cc3)sc2C1 ZINC000021295096 425795221 /nfs/dbraw/zinc/79/52/21/425795221.db2.gz QEILLVPHVIWMGP-UHFFFAOYSA-N 0 0 312.398 2.645 50 30 DFEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)cc1 ZINC000013131095 425749091 /nfs/dbraw/zinc/74/90/91/425749091.db2.gz DWKQDINCPHPEIM-MRXNPFEDSA-N 0 0 323.348 2.903 50 30 DFEARN Cc1csc(C2=C(N)N(c3ccc(F)c(Cl)c3)CC2=O)n1 ZINC000013690674 425759001 /nfs/dbraw/zinc/75/90/01/425759001.db2.gz CIJQFCDSRGJYLE-UHFFFAOYSA-N 0 0 323.780 2.961 50 30 DFEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O ZINC000013939692 425762443 /nfs/dbraw/zinc/76/24/43/425762443.db2.gz YKFSOKZWZCTYFN-XFFZJAGNSA-N 0 0 323.757 2.724 50 30 DFEARN N#CCc1ccc(NC(=O)CNC(=O)Nc2ccccc2)cc1 ZINC000014117837 425765566 /nfs/dbraw/zinc/76/55/66/425765566.db2.gz PRYSYUOHAACWOC-UHFFFAOYSA-N 0 0 308.341 2.513 50 30 DFEARN C=CCNC(=O)CSc1nc2ccccc2c(NC2CC2)n1 ZINC000014094541 425765895 /nfs/dbraw/zinc/76/58/95/425765895.db2.gz CUZKRNNJVHTYBQ-UHFFFAOYSA-N 0 0 314.414 2.598 50 30 DFEARN CN(CCCNC(=O)Nc1ccc(C#N)cc1)CC(F)(F)F ZINC000045956153 425863390 /nfs/dbraw/zinc/86/33/90/425863390.db2.gz UMIHTPARQCFXPQ-UHFFFAOYSA-N 0 0 314.311 2.564 50 30 DFEARN N#CC1(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CCCC1 ZINC000030230772 425830465 /nfs/dbraw/zinc/83/04/65/425830465.db2.gz JXWHQUNQRUAQGO-OAHLLOKOSA-N 0 0 302.349 2.810 50 30 DFEARN C[C@@H](OC(=O)c1ccc(C#N)cc1)c1nc(-c2cccnc2)no1 ZINC000032876070 425840125 /nfs/dbraw/zinc/84/01/25/425840125.db2.gz TZDIHUFGYLFXJO-LLVKDONJSA-N 0 0 320.308 2.921 50 30 DFEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2n[nH]c(C)c21 ZINC000035170845 425843364 /nfs/dbraw/zinc/84/33/64/425843364.db2.gz XENXGNRLJATJOD-LBPRGKRZSA-N 0 0 313.357 2.766 50 30 DFEARN C=CCN(CC=C)S(=O)(=O)c1cccc(Br)c1 ZINC000037383347 425847781 /nfs/dbraw/zinc/84/77/81/425847781.db2.gz IJWJWRLIIQOHSD-UHFFFAOYSA-N 0 0 316.220 2.812 50 30 DFEARN C[C@@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)n1ccnc1 ZINC000047918508 425872146 /nfs/dbraw/zinc/87/21/46/425872146.db2.gz ZSQGPTCLKGGTJS-HNNXBMFYSA-N 0 0 316.364 2.878 50 30 DFEARN C=C(Cl)CN1CCC(NC(=O)CCc2ccccc2)CC1 ZINC000047894788 425872285 /nfs/dbraw/zinc/87/22/85/425872285.db2.gz BOTKCGJKOWPBDS-UHFFFAOYSA-N 0 0 306.837 2.952 50 30 DFEARN O=C(Nc1n[nH]c(-c2ccccn2)n1)[C@H]1COc2ccccc2C1 ZINC000048275826 425874046 /nfs/dbraw/zinc/87/40/46/425874046.db2.gz WWNYBTUMWBWQPR-GFCCVEGCSA-N 0 0 321.340 2.706 50 30 DFEARN CCN(CC(=O)Nc1nc2ccc(F)cc2s1)C[C@@H](C)C#N ZINC000069413815 425938619 /nfs/dbraw/zinc/93/86/19/425938619.db2.gz NJWJNDIREFUAHE-JTQLQIEISA-N 0 0 320.393 2.855 50 30 DFEARN N#C[C@@]1(NC(=O)c2ccc(OCC3CC3)cc2)CCSC1 ZINC000069417097 425938670 /nfs/dbraw/zinc/93/86/70/425938670.db2.gz APAQGJMCNOJUCL-INIZCTEOSA-N 0 0 302.399 2.604 50 30 DFEARN CCN(CCC#N)Cn1c2ccc(Br)cc2oc1=O ZINC000071826796 425992415 /nfs/dbraw/zinc/99/24/15/425992415.db2.gz OMHCXVSOXFQSOI-UHFFFAOYSA-N 0 0 324.178 2.550 50 30 DFEARN COc1ccc([C@@H](CO)N(C)Cc2cc(C#N)ccc2F)cc1 ZINC000071904384 426002405 /nfs/dbraw/zinc/00/24/05/426002405.db2.gz JXUHKTCOQUIOKY-GOSISDBHSA-N 0 0 314.360 2.871 50 30 DFEARN C#CCN(C(=O)NCCc1ccccn1)[C@H]1CCc2ccccc21 ZINC000069420030 425940009 /nfs/dbraw/zinc/94/00/09/425940009.db2.gz 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