smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC[C@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207429 121259786 /nfs/dbraw/zinc/25/97/86/121259786.db2.gz SDRDOFBLWUPZPX-CQSZACIVSA-N 0 0 423.535 2.244 50 30 HEEARN Cc1c(C#N)c(=O)n(C)c(N2CCOCC2)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002358431 132253263 /nfs/dbraw/zinc/25/32/63/132253263.db2.gz MWUNSDXHTBOROO-DHDCSXOGSA-N 0 0 418.544 2.012 50 30 HEEARN C#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000030010279 518367539 /nfs/dbraw/zinc/36/75/39/518367539.db2.gz FEGKQUJAHVCGQB-MRXNPFEDSA-N 0 0 413.499 2.128 50 30 HEEARN C=C(C)CN(C)C(=O)CN1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000034792764 518588853 /nfs/dbraw/zinc/58/88/53/518588853.db2.gz HMKVUPLJWLGILM-SFHVURJKSA-N 0 0 402.882 2.167 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCCC3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O ZINC000035968918 518854537 /nfs/dbraw/zinc/85/45/37/518854537.db2.gz LDECEBFHGJAXQQ-LJQANCHMSA-N 0 0 414.893 2.311 50 30 HEEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCO ZINC000006810742 518877616 /nfs/dbraw/zinc/87/76/16/518877616.db2.gz JSQPWABCHUADAO-QHCPKHFHSA-N 0 0 402.406 2.017 50 30 HEEARN C=CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000245296062 518974937 /nfs/dbraw/zinc/97/49/37/518974937.db2.gz KEOWLTUSCBVXFY-WEMPKCCASA-N 0 0 402.443 2.193 50 30 HEEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C\c3cn(C)c(=O)n(C)c3=O)c12 ZINC000096998030 519266932 /nfs/dbraw/zinc/26/69/32/519266932.db2.gz OWKWXIABBWBYAB-KHPPLWFESA-N 0 0 403.442 2.077 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000025177932 523560492 /nfs/dbraw/zinc/56/04/92/523560492.db2.gz OTBFEAKPXOCXJV-HXUWFJFHSA-N 0 0 423.469 2.001 50 30 HEEARN CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000252383281 523822084 /nfs/dbraw/zinc/82/20/84/523822084.db2.gz AIRUWYNQFSVULX-DGVNBOBFSA-N 0 0 410.517 2.105 50 30 HEEARN COc1ccc(CCN2C[C@H](C(=O)N[C@@H](C#N)Cc3ccccc3)CC2=O)cc1OC ZINC000095393752 523953040 /nfs/dbraw/zinc/95/30/40/523953040.db2.gz PZRXPDYGOVXPKD-WOJBJXKFSA-N 0 0 421.497 2.346 50 30 HEEARN COCCNS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1 ZINC000032899119 523959622 /nfs/dbraw/zinc/95/96/22/523959622.db2.gz QRMSKDQGLUEORJ-UHFFFAOYSA-N 0 0 413.455 2.093 50 30 HEEARN COc1ccccc1-c1nnc(SCC(=O)NC2(C#N)CCCCCC2)n1N ZINC000036395370 524289919 /nfs/dbraw/zinc/28/99/19/524289919.db2.gz BLDWPVFIAGMDNP-UHFFFAOYSA-N 0 0 400.508 2.492 50 30 HEEARN C[C@](C#N)(NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CC1 ZINC000026606764 525135735 /nfs/dbraw/zinc/13/57/35/525135735.db2.gz HANYFYUJLAQBSP-LJQANCHMSA-N 0 0 408.424 2.272 50 30 HEEARN C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530063 525348455 /nfs/dbraw/zinc/34/84/55/525348455.db2.gz BAOMKOXOVLCSLQ-ZOIYQOIBSA-N 0 0 401.503 2.223 50 30 biogenic HEEARN C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009861513 526257499 /nfs/dbraw/zinc/25/74/99/526257499.db2.gz HOVHQSDGYHDHOO-BBRMVZONSA-N 0 0 400.435 2.100 50 30 HEEARN N#CC1(NC(=O)CSc2nnc(COc3ccccc3F)n2N)CCCCC1 ZINC000007978661 526437291 /nfs/dbraw/zinc/43/72/91/526437291.db2.gz NRJGMNJCARVGGS-UHFFFAOYSA-N 0 0 404.471 2.145 50 30 HEEARN N#CCCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000040120743 526461301 /nfs/dbraw/zinc/46/13/01/526461301.db2.gz CETIRVUPBDXGNH-UHFFFAOYSA-N 0 0 413.503 2.471 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccccn4)CC3)c2c1 ZINC000040286717 526474358 /nfs/dbraw/zinc/47/43/58/526474358.db2.gz PDHRVLMUFHSMED-NRFANRHFSA-N 0 0 405.458 2.409 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4ccccn4)CC3)c2c1 ZINC000040286718 526475370 /nfs/dbraw/zinc/47/53/70/526475370.db2.gz PDHRVLMUFHSMED-OAQYLSRUSA-N 0 0 405.458 2.409 50 30 HEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1ccc2c(c1)OCCO2 ZINC000032827941 526525929 /nfs/dbraw/zinc/52/59/29/526525929.db2.gz OVTIVLXQLNOCLB-UHFFFAOYSA-N 0 0 403.442 2.460 50 30 HEEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(I)c1O ZINC000001131221 557198536 /nfs/dbraw/zinc/19/85/36/557198536.db2.gz WQJXSQPCXHNCEC-GFCCVEGCSA-N 0 0 402.188 2.222 50 30 HEEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc[nH]4)c(=O)n32)c(OC)c1 ZINC000001168506 557222471 /nfs/dbraw/zinc/22/24/71/557222471.db2.gz RNTQICCXZKRDFZ-JYWRCUDFSA-N 0 0 423.494 2.170 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000003875348 557502157 /nfs/dbraw/zinc/50/21/57/557502157.db2.gz LRJOMUJRLNCICJ-JZYPGELDSA-N 0 0 402.487 2.128 50 30 investigational HEEARN CC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1 ZINC000004322113 557540963 /nfs/dbraw/zinc/54/09/63/557540963.db2.gz RCEGSKICSKKXRB-OYKKKHCWSA-N 0 0 417.901 2.034 50 30 HEEARN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(I)o1)C31CC1 ZINC000004380599 557549158 /nfs/dbraw/zinc/54/91/58/557549158.db2.gz IGDMRORWPZKYBQ-NSASGNGKSA-N 0 0 408.195 2.415 50 30 HEEARN Cc1ccc(Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005120171 557637349 /nfs/dbraw/zinc/63/73/49/557637349.db2.gz UOIVCHSYFDJKRZ-FOKLQQMPSA-N 0 0 406.421 2.365 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000020229528 558349797 /nfs/dbraw/zinc/34/97/97/558349797.db2.gz PYAYJJPKAJENGU-LJQANCHMSA-N 0 0 411.433 2.131 50 30 HEEARN N#Cc1cc(NC(=O)c2ccc(N3CCOCC3)nc2)ccc1N1CCC(O)CC1 ZINC000072304342 558757119 /nfs/dbraw/zinc/75/71/19/558757119.db2.gz NLCYFNGJJGZBNJ-UHFFFAOYSA-N 0 0 407.474 2.003 50 30 HEEARN CCOc1ccc(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)c([N+](=O)[O-])c1 ZINC000016752517 558805145 /nfs/dbraw/zinc/80/51/45/558805145.db2.gz WPLMQGLFNGTUFM-UHFFFAOYSA-N 0 0 417.381 2.486 50 30 HEEARN CCOC(=O)C(C(=O)OCC)=C(N)NN=Cc1cccc(OCc2ccccc2)c1 ZINC000004689591 558899370 /nfs/dbraw/zinc/89/93/70/558899370.db2.gz NUBZNRNEUHGLFI-ZVHZXABRSA-N 0 0 411.458 2.486 50 30 HEEARN N#CCCN(CCN1CCOCC1)CC(=O)Nc1ccc(Br)cc1F ZINC000096981220 558987182 /nfs/dbraw/zinc/98/71/82/558987182.db2.gz YADXKVUUDIETIU-UHFFFAOYSA-N 0 0 413.291 2.075 50 30 HEEARN COc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005191493 559291426 /nfs/dbraw/zinc/29/14/26/559291426.db2.gz ZSDIKMOCOFRZGU-ZBFHGGJFSA-N 0 0 407.426 2.490 50 30 HEEARN CCN(CC)c1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1 ZINC000005609547 560630026 /nfs/dbraw/zinc/63/00/26/560630026.db2.gz SRPGUXHGSCEGJH-GOSISDBHSA-N 0 0 408.502 2.495 50 30 HEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCn1c2ccccc2oc1=O ZINC000017600275 560721058 /nfs/dbraw/zinc/72/10/58/560721058.db2.gz QWUOQRMSZDZWQW-UHFFFAOYSA-N 0 0 415.427 2.420 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000102514444 560815351 /nfs/dbraw/zinc/81/53/51/560815351.db2.gz SLNLYZOHXRQTEY-SELCWUDQSA-N 0 0 413.499 2.287 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102743478 560823786 /nfs/dbraw/zinc/82/37/86/560823786.db2.gz LDPLDJGXBGAFOD-LFVOPCPISA-N 0 0 412.490 2.409 50 30 HEEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2C)cc1 ZINC000046133646 568429652 /nfs/dbraw/zinc/42/96/52/568429652.db2.gz WEYVQBUYWJMRHA-UHFFFAOYSA-N 0 0 424.501 2.312 50 30 HEEARN COc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCCN1CCOCC1 ZINC000046134395 568429824 /nfs/dbraw/zinc/42/98/24/568429824.db2.gz RKRPJUJLSJXMBX-UHFFFAOYSA-N 0 0 400.454 2.364 50 30 HEEARN C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002911644 568510009 /nfs/dbraw/zinc/51/00/09/568510009.db2.gz DXCMFSYFEBMHOD-UHFFFAOYSA-N 0 0 404.488 2.197 50 30 HEEARN CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2C ZINC000020168590 568591752 /nfs/dbraw/zinc/59/17/52/568591752.db2.gz MILCFBIOBTUTLE-UHFFFAOYSA-N 0 0 404.426 2.069 50 30 HEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000020445442 568608368 /nfs/dbraw/zinc/60/83/68/568608368.db2.gz MYTDBRTWSHBGAG-PAXQJZSFSA-N 0 0 410.517 2.105 50 30 HEEARN CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000020609769 568636661 /nfs/dbraw/zinc/63/66/61/568636661.db2.gz VDRCIIMBFOKFJW-FDNYNCRQSA-N 0 0 406.523 2.288 50 30 biogenic HEEARN CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1 ZINC000020609791 568636757 /nfs/dbraw/zinc/63/67/57/568636757.db2.gz JDADABNDMOLKDD-VZMCSVCESA-N 0 0 406.523 2.286 50 30 biogenic HEEARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 ZINC000096119306 568698899 /nfs/dbraw/zinc/69/88/99/568698899.db2.gz AELCXBCISULGBX-UHFFFAOYSA-N 0 0 400.460 2.144 50 30 HEEARN C=CCN1CCN(C(=O)c2cccc(CN3CCN(C(=O)c4ccco4)CC3)c2)CC1 ZINC000096281089 568718386 /nfs/dbraw/zinc/71/83/86/568718386.db2.gz FFQQYFQKCGLSKY-UHFFFAOYSA-N 0 0 422.529 2.181 50 30 HEEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000005813031 568775914 /nfs/dbraw/zinc/77/59/14/568775914.db2.gz OTAVANUKJZMPTG-CYBMUJFWSA-N 0 0 409.398 2.129 50 30 HEEARN COCCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@@H](C)O[C@@H](C)C3)o2)SC1=S ZINC000015227225 568820759 /nfs/dbraw/zinc/82/07/59/568820759.db2.gz WIPKLRXPCVQWBA-JAFZBNKISA-N 0 0 408.505 2.007 50 30 HEEARN Cc1cnc2c(cccc2S(=O)(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1 ZINC000025573336 568822303 /nfs/dbraw/zinc/82/23/03/568822303.db2.gz KXTGAGLKFOAWKB-UHFFFAOYSA-N 0 0 422.514 2.333 50 30 HEEARN CC(=O)N=C1C=CC(=NC(=O)C2=C3CCCCC3N([C@H]3CCS(=O)(=O)C3)N2)C=C1 ZINC000334158273 568862906 /nfs/dbraw/zinc/86/29/06/568862906.db2.gz CKBAKRDDKAIXIJ-ZWNLZSFTSA-N 0 0 416.503 2.103 50 30 HEEARN CC(=O)N=C1C=CC(=NC(=O)C2=C3CCCCC3N([C@H]3CCS(=O)(=O)C3)N2)C=C1 ZINC000334158272 568862994 /nfs/dbraw/zinc/86/29/94/568862994.db2.gz CKBAKRDDKAIXIJ-YMLMQIGFSA-N 0 0 416.503 2.103 50 30 HEEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1 ZINC000004039806 568879999 /nfs/dbraw/zinc/87/99/99/568879999.db2.gz FIRWVKCMAHZNJB-IBGZPJMESA-N 0 0 419.485 2.486 50 30 HEEARN Nc1nonc1/C(=N\OCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004044636 568936198 /nfs/dbraw/zinc/93/61/98/568936198.db2.gz YTEKAOHBEGBIIE-HIXSDJFHSA-N 0 0 423.433 2.261 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012761835 568946172 /nfs/dbraw/zinc/94/61/72/568946172.db2.gz MPAAAIOZBHLVAP-KGLIPLIRSA-N 0 0 406.533 2.486 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)cc1 ZINC000004291668 568959775 /nfs/dbraw/zinc/95/97/75/568959775.db2.gz FTLUXTSFUIONOJ-HNNXBMFYSA-N 0 0 401.850 2.298 50 30 HEEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)n[nH]c2C)C1=O ZINC000004554230 568963865 /nfs/dbraw/zinc/96/38/65/568963865.db2.gz FJSBLUNSDMWXRB-SFHVURJKSA-N 0 0 402.248 2.229 50 30 HEEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cccc(-n3cnnn3)c1)CCCC2 ZINC000007987271 568965019 /nfs/dbraw/zinc/96/50/19/568965019.db2.gz LQVBRULWTRVDSU-UHFFFAOYSA-N 0 0 408.443 2.270 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl ZINC000007988714 568966049 /nfs/dbraw/zinc/96/60/49/568966049.db2.gz IFOIZVLJNVDHNX-UHFFFAOYSA-N 0 0 407.879 2.492 50 30 HEEARN C=CCn1c(COC)nnc1SCc1ccccc1C(=O)N1CCN(C)CC1 ZINC000085409416 568985955 /nfs/dbraw/zinc/98/59/55/568985955.db2.gz XHOFMIRZULKBSU-UHFFFAOYSA-N 0 0 401.536 2.290 50 30 HEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1cccs1 ZINC000012384916 568994397 /nfs/dbraw/zinc/99/43/97/568994397.db2.gz GRVOZKFLRYCWOP-MUMAZLPKSA-N 0 0 423.519 2.421 50 30 HEEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)NCc1ccccc1OC ZINC000012789860 568996237 /nfs/dbraw/zinc/99/62/37/568996237.db2.gz OSXNQGBFXHFPEX-HSZRJFAPSA-N 0 0 405.454 2.477 50 30 HEEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnnn2C2CC2)c1C#N ZINC000008394054 568998688 /nfs/dbraw/zinc/99/86/88/568998688.db2.gz MPEQLJBAPMVPBI-CQSZACIVSA-N 0 0 401.496 2.208 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(CCO)CC3)c(=O)oc2c1 ZINC000013692866 569000528 /nfs/dbraw/zinc/00/05/28/569000528.db2.gz NMESPCXPTNFAAS-UHFFFAOYSA-N 0 0 414.502 2.125 50 30 HEEARN C=CCSc1nnc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)s1 ZINC000016695015 569005378 /nfs/dbraw/zinc/00/53/78/569005378.db2.gz LHTFNMSIOSLTFV-KRWDZBQOSA-N 0 0 403.489 2.222 50 30 HEEARN C=C(C)Cn1c(SCC(N)=O)nc2ccc(I)cc2c1=O ZINC000001112747 569006327 /nfs/dbraw/zinc/00/63/27/569006327.db2.gz QDIIDADNXSHTCY-UHFFFAOYSA-N 0 0 415.256 2.155 50 30 HEEARN CC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000100972391 569013120 /nfs/dbraw/zinc/01/31/20/569013120.db2.gz TVSSLLYGMLXNIC-CQSZACIVSA-N 0 0 408.476 2.420 50 30 HEEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCn1nnnc1CN1CCOCC1 ZINC000019228436 569017858 /nfs/dbraw/zinc/01/78/58/569017858.db2.gz DHKPMHZHDIDLOK-RTWAWAEBSA-N 0 0 422.533 2.370 50 30 HEEARN C=CCN(Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 ZINC000019595538 569018199 /nfs/dbraw/zinc/01/81/99/569018199.db2.gz VVGXSAUNFMQEDZ-INIZCTEOSA-N 0 0 421.519 2.278 50 30 HEEARN Cn1c(NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000012922029 569023078 /nfs/dbraw/zinc/02/30/78/569023078.db2.gz LPWWIHGMTIGVJT-UHFFFAOYSA-N 0 0 412.453 2.420 50 30 HEEARN COc1ccc(OC)c(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c1 ZINC000090607654 569042126 /nfs/dbraw/zinc/04/21/26/569042126.db2.gz AQNFCQSHTOASGB-UHFFFAOYSA-N 0 0 403.460 2.203 50 30 HEEARN CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C ZINC000013011155 569050130 /nfs/dbraw/zinc/05/01/30/569050130.db2.gz NBZYENRRYQEVOY-UHFFFAOYSA-N 0 0 400.504 2.143 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000006659784 569083937 /nfs/dbraw/zinc/08/39/37/569083937.db2.gz QZVYFFIFPJDNMQ-AMHNQIPVSA-N 0 0 409.316 2.241 50 30 HEEARN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000089522718 569063858 /nfs/dbraw/zinc/06/38/58/569063858.db2.gz BPEXFKANJSAAPR-QGZVFWFLSA-N 0 0 401.492 2.196 50 30 HEEARN CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035870367 569063978 /nfs/dbraw/zinc/06/39/78/569063978.db2.gz ZJJNBLXYUMIRET-GHTZIAJQSA-N 0 0 405.458 2.470 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 ZINC000006590154 569068236 /nfs/dbraw/zinc/06/82/36/569068236.db2.gz VYFXIYDXJXCDFV-UHFFFAOYSA-N 0 0 400.456 2.010 50 30 HEEARN CCN(CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659763 569083994 /nfs/dbraw/zinc/08/39/94/569083994.db2.gz RLYRUBBDTUORIQ-VXAPJYQHSA-N 0 0 406.533 2.048 50 30 HEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(=O)[nH]c2ccccc21 ZINC000036386983 569160346 /nfs/dbraw/zinc/16/03/46/569160346.db2.gz RTTCOAGZKCFZCX-UHFFFAOYSA-N 0 0 410.455 2.251 50 30 HEEARN N#Cc1cccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000065096335 569176773 /nfs/dbraw/zinc/17/67/73/569176773.db2.gz HJPNCKVYWMTMIR-UHFFFAOYSA-N 0 0 413.430 2.323 50 30 HEEARN CN(Cc1ccccc1)C(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000006918110 569181398 /nfs/dbraw/zinc/18/13/98/569181398.db2.gz IOBXQMUYMUMQCT-QZTJIDSGSA-N 0 0 415.540 2.448 50 30 HEEARN COc1cc(C#N)ccc1OCCN1CC(S(=O)(=O)N2CCc3ccccc32)C1 ZINC000170598184 569242448 /nfs/dbraw/zinc/24/24/48/569242448.db2.gz XUJDYRPQBINBSY-UHFFFAOYSA-N 0 0 413.499 2.022 50 30 HEEARN CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)CC#N)cc2)ccc1C ZINC000170610525 569245348 /nfs/dbraw/zinc/24/53/48/569245348.db2.gz BFKOSLSQURJISI-UHFFFAOYSA-N 0 0 407.473 2.052 50 30 HEEARN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCC[NH+](CC)CC)c1=O ZINC000170624620 569249506 /nfs/dbraw/zinc/24/95/06/569249506.db2.gz XUDKZYUNVSHWHS-UHFFFAOYSA-N 0 0 417.506 2.372 50 30 HEEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)sc2C1 ZINC000017090819 569274072 /nfs/dbraw/zinc/27/40/72/569274072.db2.gz OXEBWASXVGDIDB-PBHICJAKSA-N 0 0 416.547 2.006 50 30 HEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@@]12c1ccccc1NC2=O ZINC000002232628 569319973 /nfs/dbraw/zinc/31/99/73/569319973.db2.gz KBAWBPZLPJRNJD-JOCHJYFZSA-N 0 0 412.442 2.424 50 30 HEEARN C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530062 569382489 /nfs/dbraw/zinc/38/24/89/569382489.db2.gz BAOMKOXOVLCSLQ-PMFNKGHWSA-N 0 0 401.503 2.223 50 30 biogenic HEEARN N#CCN1CCC(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000078878884 569421275 /nfs/dbraw/zinc/42/12/75/569421275.db2.gz FPJWTMXKNZMZOP-UHFFFAOYSA-N 0 0 412.515 2.453 50 30 HEEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2c(F)cccc2Cl)n(C)c1=O ZINC000008706261 571103951 /nfs/dbraw/zinc/10/39/51/571103951.db2.gz DSKSMHSJNJEWFK-UHFFFAOYSA-N 0 0 416.844 2.271 50 30 HEEARN COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000009199828 571236146 /nfs/dbraw/zinc/23/61/46/571236146.db2.gz YMJOBOMIOXJBFL-UHFFFAOYSA-N 0 0 424.486 2.111 50 30 HEEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCOCCO ZINC000009329336 571248412 /nfs/dbraw/zinc/24/84/12/571248412.db2.gz FIZSKSLHFGUNHL-QGZVFWFLSA-N 0 0 403.456 2.344 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000009556996 571268298 /nfs/dbraw/zinc/26/82/98/571268298.db2.gz YKADEZCOYBRIGO-HSZRJFAPSA-N 0 0 422.437 2.051 50 30 HEEARN C=CCNc1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cs1 ZINC000010132550 571295289 /nfs/dbraw/zinc/29/52/89/571295289.db2.gz WFZSYHQRCFJIFE-UHFFFAOYSA-N 0 0 402.476 2.303 50 30 HEEARN CC(=O)[C@@](C#N)(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl ZINC000040155621 518211013 /nfs/dbraw/zinc/21/10/13/518211013.db2.gz KQYKTESSYCWANR-ZBEGNZNMSA-N 0 0 403.287 2.037 50 30 HEEARN CC(=O)[C@@](C#N)(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl ZINC000040155619 518211431 /nfs/dbraw/zinc/21/14/31/518211431.db2.gz KQYKTESSYCWANR-BZNIZROVSA-N 0 0 403.287 2.037 50 30 HEEARN C#CCOC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C ZINC000036156807 518306143 /nfs/dbraw/zinc/30/61/43/518306143.db2.gz CICLVJFPVQSSGT-HNNXBMFYSA-N 0 0 403.548 2.332 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)NCc3ccc(Cn4cncn4)cc3)cc2C1=O ZINC000032868926 518849617 /nfs/dbraw/zinc/84/96/17/518849617.db2.gz YJSIXKHLVZXGEA-UHFFFAOYSA-N 0 0 401.426 2.038 50 30 HEEARN C=CCOC(=O)c1sc(NC(=O)CN2CCO[C@H](C)C2)c(C(=O)OCC)c1C ZINC000022130717 518979560 /nfs/dbraw/zinc/97/95/60/518979560.db2.gz JIXIDEBBJPPUSR-GFCCVEGCSA-N 0 0 410.492 2.235 50 30 HEEARN C=CCc1ccc(OCC(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c(OC)c1 ZINC000040110826 519135397 /nfs/dbraw/zinc/13/53/97/519135397.db2.gz IIUFQEFLVCFVIU-JOCHJYFZSA-N 0 0 409.442 2.496 50 30 HEEARN C=CCn1c(=O)c(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc2cccnc21 ZINC000064579079 519155237 /nfs/dbraw/zinc/15/52/37/519155237.db2.gz OBUUPDAPWCLRPV-UHFFFAOYSA-N 0 0 407.449 2.008 50 30 HEEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc4c(c3)OCO4)no2)c1=O ZINC000038652734 519160984 /nfs/dbraw/zinc/16/09/84/519160984.db2.gz WLMYEVVDMAXPHT-UHFFFAOYSA-N 0 0 404.382 2.176 50 30 HEEARN C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(-c3ccccc3C#N)cc2)c1=O ZINC000022416581 519165055 /nfs/dbraw/zinc/16/50/55/519165055.db2.gz MSBCNGWJHYKUOV-UHFFFAOYSA-N 0 0 400.438 2.131 50 30 HEEARN C=CCn1c(CN(CCOC)C(=O)NCC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031874 519179391 /nfs/dbraw/zinc/17/93/91/519179391.db2.gz MVVKQQQJYINRNA-UHFFFAOYSA-N 0 0 420.535 2.221 50 30 HEEARN C=CCn1c(N2CCN(C(=O)COCC)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000020717814 519195518 /nfs/dbraw/zinc/19/55/18/519195518.db2.gz YBHHYEHKNUXMFL-UHFFFAOYSA-N 0 0 416.547 2.208 50 30 HEEARN C=CCn1c(SCC(=O)N[C@@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1 ZINC000040127454 519208962 /nfs/dbraw/zinc/20/89/62/519208962.db2.gz IMJLPABSAGUZAX-MRXNPFEDSA-N 0 0 415.519 2.017 50 30 HEEARN CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000022129830 520612367 /nfs/dbraw/zinc/61/23/67/520612367.db2.gz WBGKWQHBNHJJPZ-JGHJVBRBSA-N 0 0 416.514 2.327 50 30 HEEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(C(=O)OCC)CC1 ZINC000021046696 521677961 /nfs/dbraw/zinc/67/79/61/521677961.db2.gz CRQDNBIWQVTCBO-UHFFFAOYSA-N 0 0 406.483 2.353 50 30 HEEARN COc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1O ZINC000096792199 521981358 /nfs/dbraw/zinc/98/13/58/521981358.db2.gz HDAMSFIGVGTVLS-WAPJZHGLSA-N 0 0 403.456 2.318 50 30 HEEARN COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1OCC(N)=O ZINC000024507497 522103193 /nfs/dbraw/zinc/10/31/93/522103193.db2.gz HVJGBUQTZZGSPL-UHFFFAOYSA-N 0 0 406.360 2.360 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1 ZINC000019973930 525783422 /nfs/dbraw/zinc/78/34/22/525783422.db2.gz GNJIPCMTJTTYDE-IBGZPJMESA-N 0 0 412.442 2.199 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4cccnc4)CC3)c2c1 ZINC000040287000 526474667 /nfs/dbraw/zinc/47/46/67/526474667.db2.gz ACANHMNLLKEWJL-NRFANRHFSA-N 0 0 405.458 2.409 50 30 HEEARN N#Cc1c(SCC(=O)NC[C@@H]2CCCO2)nc(N2CCOCC2)c2c1CCCC2 ZINC000020572998 526529319 /nfs/dbraw/zinc/52/93/19/526529319.db2.gz AZVWAHPYHZEQGS-HNNXBMFYSA-N 0 0 416.547 2.056 50 30 HEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)s1 ZINC000018067437 526689396 /nfs/dbraw/zinc/68/93/96/526689396.db2.gz BOKKPIKYPFRXIR-INIZCTEOSA-N 0 0 417.487 2.263 50 30 HEEARN O=C1C=CC(=NOC2=C(ON=C3C=CC(=O)C=C3)C(=O)c3ccccc3C2=O)C=C1 ZINC000033354183 526960364 /nfs/dbraw/zinc/96/03/64/526960364.db2.gz NEPWTTFZTSHAHW-UHFFFAOYSA-N 0 0 400.346 2.413 50 30 HEEARN COc1ccccc1[C@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O ZINC000003646294 557496208 /nfs/dbraw/zinc/49/62/08/557496208.db2.gz DKWUETYWXNTKAB-INIZCTEOSA-N 0 0 401.422 2.258 50 30 HEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000005354781 557646680 /nfs/dbraw/zinc/64/66/80/557646680.db2.gz JFUQPUZPFJGWHU-QGZVFWFLSA-N 0 0 410.470 2.295 50 30 HEEARN Cc1ccc2c(C)nc(NC(N)=NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000008684795 557800178 /nfs/dbraw/zinc/80/01/78/557800178.db2.gz GZMKBMQRQHHQAN-UHFFFAOYSA-N 0 0 400.420 2.270 50 30 aggregator HEEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009012259 557819069 /nfs/dbraw/zinc/81/90/69/557819069.db2.gz XYYJUPATKMBGDL-SFHVURJKSA-N 0 0 401.415 2.266 50 30 HEEARN COc1cc(Br)cc(C=NNc2cn[nH]c(=O)c2Br)c1O ZINC000011990319 558306404 /nfs/dbraw/zinc/30/64/04/558306404.db2.gz SMLBYTKOFZRFBH-SYZQJQIISA-N 0 0 418.045 2.455 50 30 HEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000013482754 558534451 /nfs/dbraw/zinc/53/44/51/558534451.db2.gz YRDPOAYTCGEIKR-YARKZXGKSA-N 0 0 417.458 2.391 50 30 HEEARN COc1ccc(C=Nn2cc(O)c(-c3nc4ccccc4[nH]3)c2N)c(OC)c1OC ZINC000013730074 558586098 /nfs/dbraw/zinc/58/60/98/558586098.db2.gz NDZFXJVHTRZPJA-AUEPDCJTSA-N 0 0 407.430 2.135 50 30 HEEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1 ZINC000004553352 558720590 /nfs/dbraw/zinc/72/05/90/558720590.db2.gz HAYLRJOBMYYFEG-HNNXBMFYSA-N 0 0 411.433 2.498 50 30 HEEARN N=C(NN=Cc1cccs1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000015919628 558761898 /nfs/dbraw/zinc/76/18/98/558761898.db2.gz WVZIEZPMQHHEDM-VVSAQIQQSA-N 0 0 403.445 2.370 50 30 HEEARN Cc1nc(N2CCN(C(=O)C(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCCC2 ZINC000013655162 558850559 /nfs/dbraw/zinc/85/05/59/558850559.db2.gz PVYQICNWLHTACD-UHFFFAOYSA-N 0 0 409.534 2.048 50 30 HEEARN Cc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)n(CCC#N)n1 ZINC000058099382 558898893 /nfs/dbraw/zinc/89/88/93/558898893.db2.gz CVKUYSKJXYLMFY-UHFFFAOYSA-N 0 0 407.521 2.132 50 30 HEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(O)cc1 ZINC000004729754 558986249 /nfs/dbraw/zinc/98/62/49/558986249.db2.gz IOEOGWBBCFTNIJ-AFUMVMLFSA-N 0 0 418.457 2.208 50 30 HEEARN C[C@@H]1CN(C2=C(Cl)C(=O)C(N3C[C@H](C)O[C@@H](C)C3)=C(Cl)C2=O)C[C@@H](C)O1 ZINC000101263709 559144265 /nfs/dbraw/zinc/14/42/65/559144265.db2.gz JLFWXWMIHWGSCL-HUVAQWKNSA-N 0 0 403.306 2.257 50 30 HEEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O ZINC000014095156 559149872 /nfs/dbraw/zinc/14/98/72/559149872.db2.gz WNZUVANKFINEAL-HSZRJFAPSA-N 0 0 416.437 2.335 50 30 HEEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(S(=O)(=O)c2ccccc2)c1=N ZINC000100633134 559187939 /nfs/dbraw/zinc/18/79/39/559187939.db2.gz AYRRNRZDVSHPJD-UHFFFAOYSA-N 0 0 406.467 2.456 50 30 HEEARN C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000257361245 559216652 /nfs/dbraw/zinc/21/66/52/559216652.db2.gz PGQOWJBTWKJAQR-XXYYOONJSA-N 0 0 419.518 2.159 50 30 HEEARN C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000024148552 559274348 /nfs/dbraw/zinc/27/43/48/559274348.db2.gz XEYVFSDNTXBTOK-OAHLLOKOSA-N 0 0 412.515 2.451 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005305614 560563487 /nfs/dbraw/zinc/56/34/87/560563487.db2.gz OGIDRBSEXLGHBH-QPEQGOCJSA-N 0 0 409.316 2.241 50 30 HEEARN COc1cc2c(cc1OC)C(=CC(=O)CCN1C(=O)c3ccccc3C1=O)NCC2 ZINC000005450976 560590182 /nfs/dbraw/zinc/59/01/82/560590182.db2.gz RPMLWMVKVIOQFW-UNOMPAQXSA-N 0 0 406.438 2.446 50 30 biogenic HEEARN O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)CN1C(=O)c2ccccc2C1=O ZINC000005489408 560597884 /nfs/dbraw/zinc/59/78/84/560597884.db2.gz UIEUIVZDPUJBOB-ODLFYWEKSA-N 0 0 404.422 2.200 50 30 HEEARN COc1ccc(CCNC(=O)CC2S/C(=N\CCC(C)C)NC2=O)cc1OC ZINC000007140946 560634968 /nfs/dbraw/zinc/63/49/68/560634968.db2.gz IFBKFALOOUMOSG-QGZVFWFLSA-N 0 0 407.536 2.386 50 30 HEEARN CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1C#N ZINC000005637844 560635653 /nfs/dbraw/zinc/63/56/53/560635653.db2.gz IBFINLCEJSWBDX-UHFFFAOYSA-N 0 0 401.492 2.291 50 30 HEEARN C=CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000100943690 560763510 /nfs/dbraw/zinc/76/35/10/560763510.db2.gz AORIOXUGNIXKIZ-UHFFFAOYSA-N 0 0 410.430 2.287 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c(OC)c1 ZINC000102744211 560823809 /nfs/dbraw/zinc/82/38/09/560823809.db2.gz RUURTNPZEKEOTH-GHNGSUTGSA-N 0 0 400.431 2.280 50 30 HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(Cl)ccc3C)c(=O)c21 ZINC000049006588 568444805 /nfs/dbraw/zinc/44/48/05/568444805.db2.gz RPGXPNQYTIAQTI-UHFFFAOYSA-N 0 0 404.879 2.469 50 30 HEEARN CC(C)NC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(C#N)cc2)c1=O ZINC000049402433 568448021 /nfs/dbraw/zinc/44/80/21/568448021.db2.gz AYKQCNJJYDMGSA-UHFFFAOYSA-N 0 0 416.437 2.354 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccccc2)CC1 ZINC000024928224 568486282 /nfs/dbraw/zinc/48/62/82/568486282.db2.gz HEVHIBXZOOBWLZ-UHFFFAOYSA-N 0 0 421.482 2.095 50 30 HEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)Cn2nnc(-c3ccccc3)n2)c1C#N ZINC000008340859 568498573 /nfs/dbraw/zinc/49/85/73/568498573.db2.gz ZUNDURHUAXZZDD-KRWDZBQOSA-N 0 0 405.462 2.448 50 30 HEEARN CCOC(=O)c1nn(-c2ccccc2)cc1CN(CCC#N)CCN1CCOCC1 ZINC000095982217 568675321 /nfs/dbraw/zinc/67/53/21/568675321.db2.gz IMXLWUADFGEFQU-UHFFFAOYSA-N 0 0 411.506 2.097 50 30 HEEARN C=CCn1c2ncccc2nc(N2CCN(C(=O)Cc3cccc(C)c3)CC2)c1=O ZINC000096333115 568736603 /nfs/dbraw/zinc/73/66/03/568736603.db2.gz VQUNNZBIQOMVEA-UHFFFAOYSA-N 0 0 403.486 2.177 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000253636069 568755598 /nfs/dbraw/zinc/75/55/98/568755598.db2.gz IXQXTLBVUAXXNT-CEFDYNGUSA-N 0 0 422.493 2.300 50 30 HEEARN CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1cccc(F)c1 ZINC000082055736 568819091 /nfs/dbraw/zinc/81/90/91/568819091.db2.gz BSVWDVIRQHBMNE-UHFFFAOYSA-N 0 0 422.482 2.192 50 30 HEEARN CC(=O)c1cc(C#N)c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nc1C ZINC000029425045 568825191 /nfs/dbraw/zinc/82/51/91/568825191.db2.gz MGQYCHOYRAIDMT-UHFFFAOYSA-N 0 0 410.499 2.461 50 30 HEEARN CCCCOC(=O)C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158040 568862718 /nfs/dbraw/zinc/86/27/18/568862718.db2.gz KEDUFUMLZDPVKH-DOMIHHEKSA-N 0 0 419.503 2.429 50 30 HEEARN COc1ccccc1CNC(=O)C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158555 568863126 /nfs/dbraw/zinc/86/31/26/568863126.db2.gz UVBUFPLJOYIZGJ-KRWDZBQOSA-N 0 0 417.487 2.018 50 30 HEEARN C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 ZINC000004035002 568879411 /nfs/dbraw/zinc/87/94/11/568879411.db2.gz HWVOYIXWDDMINY-UHFFFAOYSA-N 0 0 404.488 2.395 50 30 HEEARN C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003516638 568911742 /nfs/dbraw/zinc/91/17/42/568911742.db2.gz FSYAYHWCGLQFAP-SNVBAGLBSA-N 0 0 406.533 2.317 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)cc1 ZINC000217854527 568916527 /nfs/dbraw/zinc/91/65/27/568916527.db2.gz CBZWEOUWMJSAGL-HNNXBMFYSA-N 0 0 410.459 2.042 50 30 HEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccccc3C#N)CC2)cc1 ZINC000058136867 568928420 /nfs/dbraw/zinc/92/84/20/568928420.db2.gz BDPVSPMLHHEKTC-UHFFFAOYSA-N 0 0 424.526 2.375 50 30 HEEARN C#CCN(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000060163516 568930374 /nfs/dbraw/zinc/93/03/74/568930374.db2.gz UPDFRGCNPYAKLQ-HSZRJFAPSA-N 0 0 405.429 2.181 50 30 HEEARN N#Cc1cc([N+](=O)[O-])cn(Cc2nc3ccccc3c(=O)n2Cc2ccco2)c1=O ZINC000012772329 568951976 /nfs/dbraw/zinc/95/19/76/568951976.db2.gz HRTCYYQKJKBKSP-UHFFFAOYSA-N 0 0 403.354 2.028 50 30 HEEARN N#Cc1ccc(S(=O)(=O)CCN2CCN(c3nncc4ccccc43)CC2)cc1 ZINC000084598779 568952158 /nfs/dbraw/zinc/95/21/58/568952158.db2.gz YQOFJNWCMDBJCC-UHFFFAOYSA-N 0 0 407.499 2.097 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 ZINC000015639246 568957443 /nfs/dbraw/zinc/95/74/43/568957443.db2.gz BPHFZNDURFKDNO-INIZCTEOSA-N 0 0 422.485 2.344 50 30 HEEARN C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1C#N ZINC000008282563 568987426 /nfs/dbraw/zinc/98/74/26/568987426.db2.gz KFGKFHUMZOUIMR-SNVBAGLBSA-N 0 0 407.835 2.043 50 30 HEEARN C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C(=O)NC1=S ZINC000014944667 569004006 /nfs/dbraw/zinc/00/40/06/569004006.db2.gz VRDFBBPSJLJMTB-QROBEVECSA-N 0 0 414.487 2.172 50 30 HEEARN C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000015063403 569004578 /nfs/dbraw/zinc/00/45/78/569004578.db2.gz WYZQIHYNNMOTQT-FQEVSTJZSA-N 0 0 403.567 2.461 50 30 HEEARN COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000016084212 569028614 /nfs/dbraw/zinc/02/86/14/569028614.db2.gz ZZTCSKYKDWYPIT-UHFFFAOYSA-N 0 0 401.488 2.082 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000006325588 569043275 /nfs/dbraw/zinc/04/32/75/569043275.db2.gz GFWBBKGSXNQADS-KRWDZBQOSA-N 0 0 410.474 2.470 50 30 HEEARN CCn1c(SC)nnc1-c1nn(C)c2c1CN(C(=O)c1ccc(C#N)cc1)CC2 ZINC000064567124 569067298 /nfs/dbraw/zinc/06/72/98/569067298.db2.gz SXHIIXFZQQZAFM-UHFFFAOYSA-N 0 0 407.503 2.491 50 30 HEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@]12c1ccccc1N(C)C2=O ZINC000006732615 569103638 /nfs/dbraw/zinc/10/36/38/569103638.db2.gz SKQYGQWFQUMZPF-HSZRJFAPSA-N 0 0 406.438 2.432 50 30 HEEARN CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681825 569127768 /nfs/dbraw/zinc/12/77/68/569127768.db2.gz ZJJNBLXYUMIRET-RXVVDRJESA-N 0 0 405.458 2.470 50 30 HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(Cl)cc3F)c(=O)c21 ZINC000065132952 569182908 /nfs/dbraw/zinc/18/29/08/569182908.db2.gz ZRTXHLSVUXYGOW-UHFFFAOYSA-N 0 0 408.842 2.299 50 30 HEEARN COCc1cc2nn(CC(=O)Nc3ccc(C#N)cc3)c(=O)n2c(-c2ccccc2)n1 ZINC000065196589 569194700 /nfs/dbraw/zinc/19/47/00/569194700.db2.gz XFBWLWZFHTYGIA-UHFFFAOYSA-N 0 0 414.425 2.215 50 30 HEEARN CCCNc1cc(N2CCC(CCC(=O)N3CCN(CCC#N)CC3)CC2)ncn1 ZINC000065274200 569214902 /nfs/dbraw/zinc/21/49/02/569214902.db2.gz GMFQVSVVWZZABD-UHFFFAOYSA-N 0 0 413.570 2.353 50 30 HEEARN Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@H](C(F)(F)F)C[C@H]1C1CC1 ZINC000252430604 569285378 /nfs/dbraw/zinc/28/53/78/569285378.db2.gz ABXIADJJHCRYQE-JSGCOSHPSA-N 0 0 414.413 2.278 50 30 HEEARN N=C(NN=Cc1ccc(O)cc1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000252620348 569304326 /nfs/dbraw/zinc/30/43/26/569304326.db2.gz MCGRXWIRNHOURY-HNNXBMFYSA-N 0 0 413.415 2.224 50 30 HEEARN COC(=O)CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000257347335 569363819 /nfs/dbraw/zinc/36/38/19/569363819.db2.gz FFSFZLHBUKCKED-SNIIRIHQSA-N 0 0 400.471 2.337 50 30 HEEARN C/C(Cl)=C/Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531576 569382711 /nfs/dbraw/zinc/38/27/11/569382711.db2.gz PPTYIGKHTOOGDJ-TWXBRFKNSA-N 0 0 417.813 2.332 50 30 HEEARN C=C(C)COc1ccc([C@H](CC(N)=O)C2C(=O)NC=C(C(=O)OC)C2=O)cc1OC ZINC000253623722 569383220 /nfs/dbraw/zinc/38/32/20/569383220.db2.gz IVMPQYRUVSNTDS-ZDUSSCGKSA-N 0 0 416.430 2.250 50 30 biogenic HEEARN COc1ccc(CCn2c3nc(C#N)c(C#N)nc3c(C#N)c2NC(C)=O)cc1OC ZINC000000646301 569383916 /nfs/dbraw/zinc/38/39/16/569383916.db2.gz FCISKRNPWSAYJK-UHFFFAOYSA-N 0 0 415.413 2.265 50 30 HEEARN CSCC[C@H](C(=O)ONC(=N)c1ccccc1F)N1C(=O)c2ccccc2C1=O ZINC000252479162 569387552 /nfs/dbraw/zinc/38/75/52/569387552.db2.gz BAKGMQSJLLGRRW-MRXNPFEDSA-N 0 0 415.446 2.407 50 30 HEEARN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000009914750 569394472 /nfs/dbraw/zinc/39/44/72/569394472.db2.gz AIVNVINPMSAWAC-AWEZNQCLSA-N 0 0 402.501 2.496 50 30 HEEARN CCCCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000013004136 569406271 /nfs/dbraw/zinc/40/62/71/569406271.db2.gz IBZHJQKNHLIQKS-CQSZACIVSA-N 0 0 413.478 2.001 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1 ZINC000019357663 569420249 /nfs/dbraw/zinc/42/02/49/569420249.db2.gz IURZWDCFKBYVBY-UHFFFAOYSA-N 0 0 412.833 2.201 50 30 HEEARN Cc1nc(C(=O)NC[C@@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)ccc1C#N ZINC000079021399 569424362 /nfs/dbraw/zinc/42/43/62/569424362.db2.gz ZFLRUOQHOVUROI-INIZCTEOSA-N 0 0 402.458 2.119 50 30 HEEARN C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc3ccccc32)c(=O)n1C ZINC000008725109 571107917 /nfs/dbraw/zinc/10/79/17/571107917.db2.gz NDUJCNRVDVMAPB-UHFFFAOYSA-N 0 0 414.469 2.480 50 30 HEEARN N#Cc1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000008824580 571121651 /nfs/dbraw/zinc/12/16/51/571121651.db2.gz QJDPQLBSOHOVFH-UHFFFAOYSA-N 0 0 421.862 2.062 50 30 HEEARN CCCCOc1cccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000008993491 571207975 /nfs/dbraw/zinc/20/79/75/571207975.db2.gz FEMOJASYVQWWLF-VXAPJYQHSA-N 0 0 407.517 2.381 50 30 HEEARN COCCn1c2nc(-c3ccc(C#N)cc3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000009115460 571224085 /nfs/dbraw/zinc/22/40/85/571224085.db2.gz TYJGDZPOEVFMFI-UHFFFAOYSA-N 0 0 401.426 2.120 50 30 HEEARN C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N=C2NCCS2)n1C ZINC000009263942 571243947 /nfs/dbraw/zinc/24/39/47/571243947.db2.gz JVSYENMHEHZTEO-JTQLQIEISA-N 0 0 422.511 2.331 50 30 HEEARN C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N=C2NCCS2)n1C ZINC000009263943 571244017 /nfs/dbraw/zinc/24/40/17/571244017.db2.gz JVSYENMHEHZTEO-SNVBAGLBSA-N 0 0 422.511 2.331 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1 ZINC000009409648 571255755 /nfs/dbraw/zinc/25/57/55/571255755.db2.gz KZCNZQHBMCBWKP-WBMJQRKESA-N 0 0 419.480 2.219 50 30 HEEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)C1=O ZINC000009432000 571258516 /nfs/dbraw/zinc/25/85/16/571258516.db2.gz NAVRQXQGKKLBJA-DEOSSOPVSA-N 0 0 416.433 2.326 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@]12c1ccccc1N(C)C2=O ZINC000009557129 571268226 /nfs/dbraw/zinc/26/82/26/571268226.db2.gz OBMNRMOUUSIOFD-QHCPKHFHSA-N 0 0 424.428 2.489 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2C1 ZINC000009596964 571272491 /nfs/dbraw/zinc/27/24/91/571272491.db2.gz ZYRQNSXJLIJXPR-UHFFFAOYSA-N 0 0 417.512 2.109 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1 ZINC000009645459 571276165 /nfs/dbraw/zinc/27/61/65/571276165.db2.gz RTIAFOBMZSXUQS-UHFFFAOYSA-N 0 0 401.513 2.255 50 30 HEEARN N#Cc1cccnc1N1CCC(CNC(=O)CCS(=O)(=O)c2ccccc2)CC1 ZINC000070929343 571282151 /nfs/dbraw/zinc/28/21/51/571282151.db2.gz PEYHNJLDPGODDT-UHFFFAOYSA-N 0 0 412.515 2.150 50 30 HEEARN C=CCNC(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1 ZINC000009877384 571289233 /nfs/dbraw/zinc/28/92/33/571289233.db2.gz JARLUKCEQOEWOP-UHFFFAOYSA-N 0 0 414.535 2.357 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O ZINC000010021179 571294022 /nfs/dbraw/zinc/29/40/22/571294022.db2.gz KEUALTTUPLJJKE-ZWKOTPCHSA-N 0 0 421.295 2.271 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 ZINC000021121988 518287670 /nfs/dbraw/zinc/28/76/70/518287670.db2.gz LZJKPYMNDWHEKJ-UHFFFAOYSA-N 0 0 412.389 2.427 50 30 HEEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c12 ZINC000020622523 518611371 /nfs/dbraw/zinc/61/13/71/518611371.db2.gz SKRILIYTJFZMKB-UHFFFAOYSA-N 0 0 414.502 2.044 50 30 HEEARN CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000071788006 518835667 /nfs/dbraw/zinc/83/56/67/518835667.db2.gz TVSSLLYGMLXNIC-AWEZNQCLSA-N 0 0 408.476 2.420 50 30 HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)cc3Cl)c(=O)c21 ZINC000049006589 518837110 /nfs/dbraw/zinc/83/71/10/518837110.db2.gz JMSUTGCAJFBNPV-UHFFFAOYSA-N 0 0 404.879 2.469 50 30 HEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000102002758 518977906 /nfs/dbraw/zinc/97/79/06/518977906.db2.gz XMTUKCOKLQMUHG-UGTOYMOASA-N 0 0 415.486 2.251 50 30 HEEARN C=CCOC[C@@H](O)CN(CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207264 518984955 /nfs/dbraw/zinc/98/49/55/518984955.db2.gz SHLLMLHFHPCQEI-AWEZNQCLSA-N 0 0 423.535 2.245 50 30 HEEARN C=CCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000023082540 519024801 /nfs/dbraw/zinc/02/48/01/519024801.db2.gz KFLYDWLPKIAOTC-UHFFFAOYSA-N 0 0 419.503 2.393 50 30 HEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2ccc(OCC)cc2)c(=O)c1=O ZINC000033272479 519264498 /nfs/dbraw/zinc/26/44/98/519264498.db2.gz FKNRTEHSEAWYAX-UHFFFAOYSA-N 0 0 407.470 2.454 50 30 HEEARN CC(=O)/C(=C\N(C)C)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000029763432 519353856 /nfs/dbraw/zinc/35/38/56/519353856.db2.gz ZCBRDUVKQIKMGX-JLHYYAGUSA-N 0 0 404.820 2.437 50 30 HEEARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1 ZINC000032781442 523507582 /nfs/dbraw/zinc/50/75/82/523507582.db2.gz JNMUAVKVTPININ-UHFFFAOYSA-N 0 0 423.498 2.336 50 30 HEEARN C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530061 525351792 /nfs/dbraw/zinc/35/17/92/525351792.db2.gz BAOMKOXOVLCSLQ-MLXYQDNVSA-N 0 0 401.503 2.223 50 30 biogenic HEEARN C[C@@](C#N)(NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CC1 ZINC000026606767 525737041 /nfs/dbraw/zinc/73/70/41/525737041.db2.gz HANYFYUJLAQBSP-IBGZPJMESA-N 0 0 408.424 2.272 50 30 HEEARN C[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccccc1C#N ZINC000032736573 525883872 /nfs/dbraw/zinc/88/38/72/525883872.db2.gz VERRZMOPANBOLA-MRXNPFEDSA-N 0 0 413.474 2.238 50 30 HEEARN Fc1cnc(N=NCc2cc3c(cc2Br)OCO3)nc1N1CCOCC1 ZINC000021085840 526421686 /nfs/dbraw/zinc/42/16/86/526421686.db2.gz HMMGKNIBUFHGJP-IFRROFPPSA-N 0 0 424.230 2.390 50 30 HEEARN O=C(CCCCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O ZINC000100228943 526424094 /nfs/dbraw/zinc/42/40/94/526424094.db2.gz DXCHOFVPJWYPGL-UHFFFAOYSA-N 0 0 424.450 2.102 50 30 HEEARN N#CCc1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 ZINC000040050627 526485843 /nfs/dbraw/zinc/48/58/43/526485843.db2.gz WZMNYOMEVLODNS-SFHVURJKSA-N 0 0 419.416 2.227 50 30 HEEARN N#Cc1ccc(CN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1 ZINC000023806068 526615146 /nfs/dbraw/zinc/61/51/46/526615146.db2.gz VJTVESVYKHJKCM-UHFFFAOYSA-N 0 0 411.531 2.060 50 30 HEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(-c2cccnc2)on1 ZINC000040128869 527369166 /nfs/dbraw/zinc/36/91/66/527369166.db2.gz OEWFWFXBFFWKPK-UHFFFAOYSA-N 0 0 411.443 2.460 50 30 HEEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004148773 557520318 /nfs/dbraw/zinc/52/03/18/557520318.db2.gz WLKANZQYJCAZSY-IGGJQXEISA-N 0 0 414.414 2.381 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000005135281 557637829 /nfs/dbraw/zinc/63/78/29/557637829.db2.gz YERVUXCUVBERMZ-HXUWFJFHSA-N 0 0 407.470 2.301 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000002705414 557743697 /nfs/dbraw/zinc/74/36/97/557743697.db2.gz RBLZXDXZLHSSLZ-HSZRJFAPSA-N 0 0 406.438 2.350 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000008740961 557803690 /nfs/dbraw/zinc/80/36/90/557803690.db2.gz UVISHWXQJCACBW-IBGZPJMESA-N 0 0 411.433 2.131 50 30 HEEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009411323 557841773 /nfs/dbraw/zinc/84/17/73/557841773.db2.gz WJKPUIRQUWKDDF-QGZVFWFLSA-N 0 0 403.456 2.344 50 30 HEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)c(C)s1 ZINC000019932362 558310768 /nfs/dbraw/zinc/31/07/68/558310768.db2.gz NDQKTKCDTSCYSB-SFHVURJKSA-N 0 0 418.515 2.353 50 30 HEEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000020028363 558322829 /nfs/dbraw/zinc/32/28/29/558322829.db2.gz UGFIWYJCCQLTSL-HXUWFJFHSA-N 0 0 408.454 2.303 50 30 HEEARN N#Cc1ccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)c(F)c1 ZINC000010810307 558457379 /nfs/dbraw/zinc/45/73/79/558457379.db2.gz RDROJOZYILHHRV-UHFFFAOYSA-N 0 0 401.463 2.281 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)c(=O)c1C#N ZINC000033048836 558886294 /nfs/dbraw/zinc/88/62/94/558886294.db2.gz BLJWOUNBPPCAAW-UHFFFAOYSA-N 0 0 404.426 2.499 50 30 HEEARN N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O ZINC000033171530 558900356 /nfs/dbraw/zinc/90/03/56/558900356.db2.gz OPRZSVJLCRIRIT-UHFFFAOYSA-N 0 0 406.373 2.331 50 30 HEEARN Cc1cn2cc(CNC(=O)c3ccc(CN4CCC[C@@H](C#N)C4)[nH]c3=O)nc2s1 ZINC000077287419 559000530 /nfs/dbraw/zinc/00/05/30/559000530.db2.gz LPSHSUUFLLJEHN-AWEZNQCLSA-N 0 0 410.503 2.058 50 30 HEEARN CC(=O)N(c1nc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cs1)c1ccccc1 ZINC000011251125 559014629 /nfs/dbraw/zinc/01/46/29/559014629.db2.gz CUOHFXQNEGSYOJ-UHFFFAOYSA-N 0 0 407.455 2.017 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc(O)cc1 ZINC000004815176 559078040 /nfs/dbraw/zinc/07/80/40/559078040.db2.gz KWLYOSVZLGOKIR-OYKKKHCWSA-N 0 0 418.457 2.024 50 30 HEEARN CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1 ZINC000100424870 559135137 /nfs/dbraw/zinc/13/51/37/559135137.db2.gz IVWUDBQLFPZGFL-UHFFFAOYSA-N 0 0 415.534 2.493 50 30 HEEARN CC(C)CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000100606904 559136972 /nfs/dbraw/zinc/13/69/72/559136972.db2.gz XNXBVKDAIWCKFF-UHFFFAOYSA-N 0 0 411.546 2.366 50 30 HEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000005246955 560550741 /nfs/dbraw/zinc/55/07/41/560550741.db2.gz KLODGXDOIPQICJ-VFXRXHLTSA-N 0 0 407.286 2.210 50 30 HEEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005377352 560574916 /nfs/dbraw/zinc/57/49/16/560574916.db2.gz LSBSXXISBAPAEN-PCXBOJNVSA-N 0 0 410.517 2.453 50 30 HEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005440612 560587626 /nfs/dbraw/zinc/58/76/26/560587626.db2.gz SPTLSWGCVONJKD-GPASRXLFSA-N 0 0 410.561 2.381 50 30 HEEARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2C#N)c1 ZINC000003284999 560591607 /nfs/dbraw/zinc/59/16/07/560591607.db2.gz XRFVGTSEPZMANC-UHFFFAOYSA-N 0 0 421.862 2.257 50 30 HEEARN CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCN(C)CC3)=C(Cl)C2=O)s1 ZINC000136573768 560603466 /nfs/dbraw/zinc/60/34/66/560603466.db2.gz YOURYQRPZSDDOL-UHFFFAOYSA-N 0 0 401.319 2.009 50 30 HEEARN COc1cc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)cc(OC)c1OC ZINC000005577995 560624981 /nfs/dbraw/zinc/62/49/81/560624981.db2.gz YFTVYZKVCULXLW-DJKKODMXSA-N 0 0 400.464 2.354 50 30 HEEARN CCOc1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1OC ZINC000005673731 560775385 /nfs/dbraw/zinc/77/53/85/560775385.db2.gz PSNONMCBJXMIIO-QGZVFWFLSA-N 0 0 411.458 2.056 50 30 HEEARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000101483063 560795859 /nfs/dbraw/zinc/79/58/59/560795859.db2.gz IKRWXNOKULEUCE-HBMCJLEFSA-N 0 0 402.454 2.493 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c(OC)c1 ZINC000102744206 560823778 /nfs/dbraw/zinc/82/37/78/560823778.db2.gz RUURTNPZEKEOTH-SELCWUDQSA-N 0 0 400.431 2.280 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102878712 560833546 /nfs/dbraw/zinc/83/35/46/560833546.db2.gz JTRZRXSXYGFEEV-JBCNATCCSA-N 0 0 422.481 2.449 50 30 HEEARN Cc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCN1CCOCC1 ZINC000046133619 568429702 /nfs/dbraw/zinc/42/97/02/568429702.db2.gz HQIDARXBFVMLFV-UHFFFAOYSA-N 0 0 410.474 2.254 50 30 HEEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000046134856 568430053 /nfs/dbraw/zinc/43/00/53/568430053.db2.gz KXCIDAIVIXUUSN-UHFFFAOYSA-N 0 0 414.437 2.085 50 30 HEEARN COc1ccc(OC)c([C@H](C)NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c1 ZINC000049602783 568452577 /nfs/dbraw/zinc/45/25/77/568452577.db2.gz XPZWUMOXNLQGGK-AWEZNQCLSA-N 0 0 402.472 2.368 50 30 HEEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000012322074 568470820 /nfs/dbraw/zinc/47/08/20/568470820.db2.gz WNTZDKCJXLEEKA-MRXNPFEDSA-N 0 0 419.499 2.292 50 30 HEEARN N#Cc1c2c(sc1NC(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CCC2 ZINC000000827252 568497966 /nfs/dbraw/zinc/49/79/66/568497966.db2.gz VVWOUHADCOTWCX-UHFFFAOYSA-N 0 0 417.512 2.382 50 30 HEEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000095481048 568633606 /nfs/dbraw/zinc/63/36/06/568633606.db2.gz MLIRYUCBHVFGJI-UBNBHNNWSA-N 0 0 409.316 2.241 50 30 HEEARN C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 ZINC000012389797 568690564 /nfs/dbraw/zinc/69/05/64/568690564.db2.gz MYXDZKJKCHSQDJ-UHFFFAOYSA-N 0 0 403.577 2.056 50 30 HEEARN COCCN=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000096309868 568724210 /nfs/dbraw/zinc/72/42/10/568724210.db2.gz HAZLIPSQLHBXTG-QHCPKHFHSA-N 0 0 418.501 2.408 50 30 biogenic HEEARN O=C(C=C1NCCN1CCN1CCNC1=CC(=O)c1ccccc1)c1ccccc1 ZINC000252478417 568752145 /nfs/dbraw/zinc/75/21/45/568752145.db2.gz ALYSWIOCBWGAJB-GJHDBBOXSA-N 0 0 402.498 2.245 50 30 HEEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1 ZINC000001030407 568764098 /nfs/dbraw/zinc/76/40/98/568764098.db2.gz HPARULYFNZPZCX-UHFFFAOYSA-N 0 0 420.878 2.307 50 30 HEEARN C=CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000003356489 568857172 /nfs/dbraw/zinc/85/71/72/568857172.db2.gz XANYGBRCARJSPL-UHFFFAOYSA-N 0 0 417.487 2.151 50 30 HEEARN CCCCOC(=O)C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158039 568862774 /nfs/dbraw/zinc/86/27/74/568862774.db2.gz KEDUFUMLZDPVKH-DHYWHITESA-N 0 0 419.503 2.429 50 30 HEEARN C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)CC1 ZINC000058055495 568881270 /nfs/dbraw/zinc/88/12/70/568881270.db2.gz GNIHNFIQFUDWML-RTBURBONSA-N 0 0 417.575 2.134 50 30 HEEARN Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1C ZINC000003416904 568899244 /nfs/dbraw/zinc/89/92/44/568899244.db2.gz RTKWNJBNNBWJIA-UHFFFAOYSA-N 0 0 415.471 2.291 50 30 HEEARN O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000004014212 568933529 /nfs/dbraw/zinc/93/35/29/568933529.db2.gz MCQMKYZZYLZHJL-UHFFFAOYSA-N 0 0 412.464 2.372 50 30 HEEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C(=O)OCC)cc2)n(C)c1=O ZINC000004250869 568954996 /nfs/dbraw/zinc/95/49/96/568954996.db2.gz BQLBARPQMHZXGU-UHFFFAOYSA-N 0 0 421.457 2.118 50 30 HEEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 ZINC000004197019 568963437 /nfs/dbraw/zinc/96/34/37/568963437.db2.gz LCIHMTANSXKQDP-SFHVURJKSA-N 0 0 407.470 2.037 50 30 HEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O ZINC000012793662 568969374 /nfs/dbraw/zinc/96/93/74/568969374.db2.gz ZGYUAAYQQDJNEY-SFHVURJKSA-N 0 0 406.280 2.417 50 30 HEEARN C=CCn1c(=O)c2cc(Br)ccc2nc1SCC(=O)N1CCOCC1 ZINC000012379108 568994988 /nfs/dbraw/zinc/99/49/88/568994988.db2.gz RCBYILMYFKBNJY-UHFFFAOYSA-N 0 0 424.320 2.296 50 30 HEEARN COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1OC ZINC000035126120 568995247 /nfs/dbraw/zinc/99/52/47/568995247.db2.gz LPEUMMVCODALDA-UHFFFAOYSA-N 0 0 403.460 2.427 50 30 HEEARN C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000014241926 569002413 /nfs/dbraw/zinc/00/24/13/569002413.db2.gz ASYXCDBRSZJIFK-UHFFFAOYSA-N 0 0 416.499 2.391 50 30 HEEARN N#Cc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)c(F)c1 ZINC000085642321 569005167 /nfs/dbraw/zinc/00/51/67/569005167.db2.gz TUUYFDCCBWQKEJ-UHFFFAOYSA-N 0 0 414.418 2.435 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1 ZINC000006124795 569009920 /nfs/dbraw/zinc/00/99/20/569009920.db2.gz VGBDRRYDIFRDKF-DJJJIMSYSA-N 0 0 409.483 2.484 50 30 HEEARN CNS(=O)(=O)Cc1ccccc1CNC(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000012896045 569020290 /nfs/dbraw/zinc/02/02/90/569020290.db2.gz LOIAKGLJUZWXHV-UHFFFAOYSA-N 0 0 412.471 2.230 50 30 HEEARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O ZINC000006221650 569033493 /nfs/dbraw/zinc/03/34/93/569033493.db2.gz XNESCPDIITUWFX-UHFFFAOYSA-N 0 0 407.430 2.231 50 30 HEEARN COc1cccc(NC(=O)C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)c1 ZINC000334158143 569051562 /nfs/dbraw/zinc/05/15/62/569051562.db2.gz SYKHHVZBXWAIRO-INIZCTEOSA-N 0 0 403.460 2.340 50 30 HEEARN N#Cc1c(NC(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)sc2c1CCCCC2 ZINC000035800914 569060383 /nfs/dbraw/zinc/06/03/83/569060383.db2.gz PASOLOLOKZKNCQ-KRWDZBQOSA-N 0 0 416.547 2.150 50 30 HEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(SC)cc1 ZINC000006580036 569066863 /nfs/dbraw/zinc/06/68/63/569066863.db2.gz XWYLQNAQGRRTBG-INIZCTEOSA-N 0 0 413.499 2.469 50 30 HEEARN CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1 ZINC000006638349 569077200 /nfs/dbraw/zinc/07/72/00/569077200.db2.gz VFPDDQXIZUKYLM-AWEZNQCLSA-N 0 0 415.471 2.429 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000006659786 569083889 /nfs/dbraw/zinc/08/38/89/569083889.db2.gz QZVYFFIFPJDNMQ-FPYSRQLISA-N 0 0 409.316 2.241 50 30 HEEARN CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000036627709 569212170 /nfs/dbraw/zinc/21/21/70/569212170.db2.gz OFRLOPWBJBQMTJ-UHFFFAOYSA-N 0 0 420.491 2.073 50 30 HEEARN Cc1cc2cc(CNC(=O)[C@@H]3C[C@@H](NC(=O)c4cccc(C#N)c4)C[NH2+]3)ccc2[nH]1 ZINC000067654915 569397948 /nfs/dbraw/zinc/39/79/48/569397948.db2.gz XKPQWYAWTIBEEA-CTNGQTDRSA-N 0 0 401.470 2.125 50 30 HEEARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000013011222 569406691 /nfs/dbraw/zinc/40/66/91/569406691.db2.gz DWFLNXSEWSSRCD-AWEZNQCLSA-N 0 0 416.459 2.307 50 30 HEEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nn2cncn2)C(C)C)c1 ZINC000328591895 569415210 /nfs/dbraw/zinc/41/52/10/569415210.db2.gz PSPRDGBFPOZVPY-INIZCTEOSA-N 0 0 422.511 2.058 50 30 HEEARN C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706143 571103501 /nfs/dbraw/zinc/10/35/01/571103501.db2.gz SQOJORZOGFAORD-AWEZNQCLSA-N 0 0 410.453 2.417 50 30 HEEARN C=CCN1c2ccc(Br)cc2[C@@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O ZINC000008843713 571124608 /nfs/dbraw/zinc/12/46/08/571124608.db2.gz OUUZMRMXKVFKKH-MRXNPFEDSA-N 0 0 423.292 2.137 50 30 HEEARN N#Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000008883785 571140835 /nfs/dbraw/zinc/14/08/35/571140835.db2.gz XGQWXOLWEUPZTA-UHFFFAOYSA-N 0 0 421.862 2.062 50 30 HEEARN Cc1nc(CN2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)cs1 ZINC000040080399 571155560 /nfs/dbraw/zinc/15/55/60/571155560.db2.gz JHRYHHMFLHJZBN-UHFFFAOYSA-N 0 0 410.547 2.279 50 30 HEEARN N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 ZINC000009688752 571280165 /nfs/dbraw/zinc/28/01/65/571280165.db2.gz ODAUAUJONMEZCO-UHFFFAOYSA-N 0 0 407.455 2.145 50 30 HEEARN N#Cc1ccc(OCCSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 ZINC000010094585 571294827 /nfs/dbraw/zinc/29/48/27/571294827.db2.gz CIMZKSLFWAJOGC-UHFFFAOYSA-N 0 0 405.501 2.145 50 30 HEEARN Cc1c(C#N)c(=O)n(C)c(N2C[C@@H](C)O[C@@H](C)C2)c1/C=C1\SC(=S)N(C)C1=O ZINC000002246392 132250440 /nfs/dbraw/zinc/25/04/40/132250440.db2.gz RHAYCDSEXSEREG-KAMWRSIZSA-N 0 0 418.544 2.010 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N ZINC000004414012 132276862 /nfs/dbraw/zinc/27/68/62/132276862.db2.gz ZHXMLCAITJNAOQ-UHFFFAOYSA-N 0 0 400.866 2.466 50 30 HEEARN N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000012802573 132367410 /nfs/dbraw/zinc/36/74/10/132367410.db2.gz DOUDAFKFOQGECN-UHFFFAOYSA-N 0 0 407.293 2.227 50 30 HEEARN C=CCNC(=O)N1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000096280940 518904853 /nfs/dbraw/zinc/90/48/53/518904853.db2.gz RRBICXKYKDEBDT-UHFFFAOYSA-N 0 0 413.453 2.498 50 30 HEEARN C=CCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000039995774 518925181 /nfs/dbraw/zinc/92/51/81/518925181.db2.gz DUECSHSJYIUGLW-XHDPSFHLSA-N 0 0 411.842 2.237 50 30 HEEARN C=CCNC(=O)c1cnc(N2CCN(c3cc(Cl)ccc3OC)CC2)nc1OC ZINC000037523673 518944546 /nfs/dbraw/zinc/94/45/46/518944546.db2.gz VOGIUFLVATXQAI-UHFFFAOYSA-N 0 0 417.897 2.390 50 30 HEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccccc2)c1=O ZINC000021655744 519162422 /nfs/dbraw/zinc/16/24/22/519162422.db2.gz YAQIUXUQEUFRAH-UHFFFAOYSA-N 0 0 413.503 2.291 50 30 HEEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CCNC1=O ZINC000032774382 519190311 /nfs/dbraw/zinc/19/03/11/519190311.db2.gz DOJFRQQSUZGMGY-GFCCVEGCSA-N 0 0 405.455 2.215 50 30 HEEARN CC(C)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1 ZINC000039982462 519489448 /nfs/dbraw/zinc/48/94/48/519489448.db2.gz JULYMVHLSOAIJP-HNAYVOBHSA-N 0 0 408.572 2.306 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000253497980 519754951 /nfs/dbraw/zinc/75/49/51/519754951.db2.gz VYDRQXWBVHHFMM-OJBQTEIBSA-N 0 0 418.530 2.454 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000242614887 519755366 /nfs/dbraw/zinc/75/53/66/519755366.db2.gz PLBHSZGDDKCEHR-QDBWDMNNSA-N 0 0 416.514 2.374 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O ZINC000010021176 519807538 /nfs/dbraw/zinc/80/75/38/519807538.db2.gz KEUALTTUPLJJKE-QZTJIDSGSA-N 0 0 421.295 2.271 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O ZINC000010021186 519828922 /nfs/dbraw/zinc/82/89/22/519828922.db2.gz KEUALTTUPLJJKE-ROUUACIJSA-N 0 0 421.295 2.271 50 30 HEEARN CCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000097987811 520031043 /nfs/dbraw/zinc/03/10/43/520031043.db2.gz BVKFTWCEJVVETC-UHFFFAOYSA-N 0 0 405.543 2.017 50 30 HEEARN COc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000030860522 525017453 /nfs/dbraw/zinc/01/74/53/525017453.db2.gz FCJYNSJJIPTBDO-MTJSOVHGSA-N 0 0 416.459 2.415 50 30 HEEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000104223877 525982362 /nfs/dbraw/zinc/98/23/62/525982362.db2.gz VBWVUJLJTVSGHB-HVESIFNPSA-N 0 0 402.472 2.403 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000009425030 526268111 /nfs/dbraw/zinc/26/81/11/526268111.db2.gz OQTHUARHOUUUQR-INIZCTEOSA-N 0 0 418.427 2.244 50 30 HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@H]2CCCCC[C@H]2S1 ZINC000041127875 526379469 /nfs/dbraw/zinc/37/94/69/526379469.db2.gz AGTRKEAIPDBKHA-DLBZAZTESA-N 0 0 415.563 2.431 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000032664754 526748341 /nfs/dbraw/zinc/74/83/41/526748341.db2.gz WHOCBDFVSSKUIC-UHFFFAOYSA-N 0 0 409.471 2.115 50 30 HEEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@H]1CCS(=O)(=O)C1 ZINC000009486795 527136161 /nfs/dbraw/zinc/13/61/61/527136161.db2.gz FXJFGDNJZLEMJS-LBPRGKRZSA-N 0 0 409.920 2.163 50 30 HEEARN O=C(N=C1C=CC(C(=O)NCCc2ccc(F)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158105 527449359 /nfs/dbraw/zinc/44/93/59/527449359.db2.gz QIKSNZDLDXKACK-GOSISDBHSA-N 0 0 419.478 2.191 50 30 HEEARN COC1(OC)[C@H](c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000000721495 557070809 /nfs/dbraw/zinc/07/08/09/557070809.db2.gz MOWLZXOQWIAMHZ-MOPGFXCFSA-N 0 0 417.483 2.498 50 30 HEEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(I)c1O ZINC000001131224 557198529 /nfs/dbraw/zinc/19/85/29/557198529.db2.gz WQJXSQPCXHNCEC-LBPRGKRZSA-N 0 0 402.188 2.222 50 30 HEEARN CC(=O)Nc1ccc(C(C)N=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000004199571 557528142 /nfs/dbraw/zinc/52/81/42/557528142.db2.gz IIUWXYBLVVAVPL-YSMPRRRNSA-N 0 0 424.509 2.103 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000008740962 557803760 /nfs/dbraw/zinc/80/37/60/557803760.db2.gz UVISHWXQJCACBW-LJQANCHMSA-N 0 0 411.433 2.131 50 30 HEEARN CCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009311062 557836122 /nfs/dbraw/zinc/83/61/22/557836122.db2.gz ODAPKQQIWAGEHZ-VXLYETTFSA-N 0 0 419.283 2.052 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000019884520 558301805 /nfs/dbraw/zinc/30/18/05/558301805.db2.gz IIXZPROPBDIPLR-IBGZPJMESA-N 0 0 411.433 2.131 50 30 HEEARN COc1cccc(/C=N/CC(=O)Cn2c3ccccc3nc2-c2nonc2N)c1OC ZINC000016228170 558780052 /nfs/dbraw/zinc/78/00/52/558780052.db2.gz BXQHQZCYEJNYGQ-AUEPDCJTSA-N 0 0 420.429 2.374 50 30 HEEARN N#Cc1c2c(c(NCCCO)nc1N1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000013511217 558835747 /nfs/dbraw/zinc/83/57/47/558835747.db2.gz DVECXRXOTFTVNY-UHFFFAOYSA-N 0 0 407.518 2.142 50 30 HEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1 ZINC000013692365 558856214 /nfs/dbraw/zinc/85/62/14/558856214.db2.gz SEOKPLRBMWIESM-HXUWFJFHSA-N 0 0 422.485 2.004 50 30 HEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000013721657 558858943 /nfs/dbraw/zinc/85/89/43/558858943.db2.gz YTPPOJQMBRBIEL-HXUWFJFHSA-N 0 0 424.501 2.327 50 30 HEEARN O=C(NC[C@H]1Cc2ccccc2O1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000058341916 558920482 /nfs/dbraw/zinc/92/04/82/558920482.db2.gz WXUHYQBLEBZPOL-MRXNPFEDSA-N 0 0 414.487 2.282 50 30 HEEARN CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2sccc2C(N)=O)nc1C ZINC000023077216 558998091 /nfs/dbraw/zinc/99/80/91/558998091.db2.gz AZVMZASAVBINKC-UHFFFAOYSA-N 0 0 404.473 2.330 50 30 HEEARN N#Cc1ccccc1-c1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)cc1 ZINC000023630861 559178460 /nfs/dbraw/zinc/17/84/60/559178460.db2.gz KSYJGKLUPUNKNH-UHFFFAOYSA-N 0 0 404.514 2.202 50 30 HEEARN O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1NS(=O)(=O)c1cccs1 ZINC000004940405 559212676 /nfs/dbraw/zinc/21/26/76/559212676.db2.gz PHJVSDBJGGOOKQ-CYVLTUHYSA-N 0 0 404.469 2.333 50 30 HEEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000004954745 559216499 /nfs/dbraw/zinc/21/64/99/559216499.db2.gz CFKUCRHLHDXMNR-IBGZPJMESA-N 0 0 420.416 2.398 50 30 HEEARN CCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005208518 560538651 /nfs/dbraw/zinc/53/86/51/560538651.db2.gz NKWUAEBIOICGGY-YDZHTSKRSA-N 0 0 418.457 2.468 50 30 HEEARN C=CCN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005267033 560553893 /nfs/dbraw/zinc/55/38/93/560553893.db2.gz HBOUIFAPXPJQTM-CUWSIIEESA-N 0 0 402.900 2.305 50 30 HEEARN CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000005267302 560553989 /nfs/dbraw/zinc/55/39/89/560553989.db2.gz AIRUWYNQFSVULX-FAYSGPKBSA-N 0 0 410.517 2.105 50 30 HEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000005396689 560581205 /nfs/dbraw/zinc/58/12/05/560581205.db2.gz JCHGXFVVQCSPFO-ZWDLLYHKSA-N 0 0 410.517 2.058 50 30 HEEARN N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000206607763 560585389 /nfs/dbraw/zinc/58/53/89/560585389.db2.gz BBAJQECIEMSIEI-UHFFFAOYSA-N 0 0 416.844 2.112 50 30 HEEARN N#CC1(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CCCCC1 ZINC000005428305 560585883 /nfs/dbraw/zinc/58/58/83/560585883.db2.gz OKDLMPQYYMJSPT-UHFFFAOYSA-N 0 0 400.403 2.182 50 30 HEEARN C=CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000005441494 560587675 /nfs/dbraw/zinc/58/76/75/560587675.db2.gz BQWFDAYATWZAAQ-UHFFFAOYSA-N 0 0 419.478 2.277 50 30 HEEARN COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](C)N1C(=O)c3ccccc3C1=O)NCC2 ZINC000005450945 560590176 /nfs/dbraw/zinc/59/01/76/560590176.db2.gz QVWNTQJQWHVXIK-CYUIRQCWSA-N 0 0 406.438 2.444 50 30 biogenic HEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 ZINC000003117452 560626567 /nfs/dbraw/zinc/62/65/67/560626567.db2.gz JGNOBMVGAIWWFP-UHFFFAOYSA-N 0 0 423.450 2.276 50 30 HEEARN COc1cc(OC)c(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)c(OC)c1 ZINC000005625593 560632479 /nfs/dbraw/zinc/63/24/79/560632479.db2.gz BUAQBQFIDLDFHJ-DJKKODMXSA-N 0 0 400.464 2.354 50 30 HEEARN C[C@](C#N)(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)C1CC1 ZINC000005634907 560635409 /nfs/dbraw/zinc/63/54/09/560635409.db2.gz WHNGMHSNNRCRRT-GOSISDBHSA-N 0 0 408.549 2.157 50 30 HEEARN COc1ccc(OC)c([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1 ZINC000018201086 560783199 /nfs/dbraw/zinc/78/31/99/560783199.db2.gz AUTPPVBQWBSNNM-HNNXBMFYSA-N 0 0 403.394 2.245 50 30 HEEARN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC[C@H]2CCC[N@H+]2CC)c1=O ZINC000101351084 560793381 /nfs/dbraw/zinc/79/33/81/560793381.db2.gz WFLQHZCLARWZPG-CQSZACIVSA-N 0 0 415.490 2.124 50 30 HEEARN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000102658429 560819160 /nfs/dbraw/zinc/81/91/60/560819160.db2.gz AIRUWYNQFSVULX-WGTZNWQFSA-N 0 0 410.517 2.105 50 30 HEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102752908 560825765 /nfs/dbraw/zinc/82/57/65/560825765.db2.gz IQBJXOHNGCTDKL-NHFXJNLRSA-N 0 0 424.501 2.171 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)[C@H]1CCCO1 ZINC000105348358 560870690 /nfs/dbraw/zinc/87/06/90/560870690.db2.gz JMYXXHYELQOIDT-AOWHTPGVSA-N 0 0 414.936 2.116 50 30 HEEARN N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1 ZINC000046874020 560878539 /nfs/dbraw/zinc/87/85/39/560878539.db2.gz BEEWUOGIDUUAOU-OAQYLSRUSA-N 0 0 409.534 2.130 50 30 HEEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2)cc1 ZINC000046134199 568429875 /nfs/dbraw/zinc/42/98/75/568429875.db2.gz BJXFPLANLYEDIE-UHFFFAOYSA-N 0 0 424.501 2.312 50 30 HEEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)cc2)c1 ZINC000046134884 568430068 /nfs/dbraw/zinc/43/00/68/568430068.db2.gz DAAFUSILFPRDIA-UHFFFAOYSA-N 0 0 400.454 2.364 50 30 HEEARN N#Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1Cl ZINC000048355303 568441385 /nfs/dbraw/zinc/44/13/85/568441385.db2.gz OGSCVJQHCZWAIM-INIZCTEOSA-N 0 0 418.906 2.401 50 30 HEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O ZINC000002842222 568509200 /nfs/dbraw/zinc/50/92/00/568509200.db2.gz HFRITZAGZPLOCS-UHFFFAOYSA-N 0 0 405.451 2.146 50 30 HEEARN C=CCOCCN1C(=O)[C@@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000002999409 568610735 /nfs/dbraw/zinc/61/07/35/568610735.db2.gz NFVZHCHTJBYZJN-YTCBPCPPSA-N 0 0 404.422 2.470 50 30 HEEARN CCOC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1 ZINC000020623481 568638224 /nfs/dbraw/zinc/63/82/24/568638224.db2.gz FELZCCBOAOQERB-UHFFFAOYSA-N 0 0 408.458 2.304 50 30 HEEARN N#CCc1cccc(C(=O)N2CCN([C@H]3CCCN(CC(F)(F)F)C3=O)CC2)c1 ZINC000095998276 568679727 /nfs/dbraw/zinc/67/97/27/568679727.db2.gz JJPRVVRCMIYQRC-KRWDZBQOSA-N 0 0 408.424 2.064 50 30 HEEARN CCOCCCNC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000021354636 568687945 /nfs/dbraw/zinc/68/79/45/568687945.db2.gz NUXPKAHXYZCMJQ-UHFFFAOYSA-N 0 0 410.474 2.132 50 30 HEEARN Cn1c(NN=Cc2ccc(OCc3ccccc3)cc2)nc2c1c(O)nc(=O)n2C ZINC000254514258 568714044 /nfs/dbraw/zinc/71/40/44/568714044.db2.gz ORJQHKLAJLLIHY-UHFFFAOYSA-N 0 0 404.430 2.398 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C ZINC000254019890 568756045 /nfs/dbraw/zinc/75/60/45/568756045.db2.gz ZOCUOMKMBMEYQV-YUSFRPNYSA-N 0 0 420.477 2.221 50 30 HEEARN N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 ZINC000001035311 568764118 /nfs/dbraw/zinc/76/41/18/568764118.db2.gz YDIXEQGVTHDVHP-UHFFFAOYSA-N 0 0 410.455 2.108 50 30 HEEARN COc1ccccc1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21 ZINC000001064996 568766536 /nfs/dbraw/zinc/76/65/36/568766536.db2.gz CFXALYKSMGMSHZ-OLROSQPISA-N 0 0 405.479 2.228 50 30 HEEARN CC(C)CCN1c2nc(N)c3c(N)nc(N4C[C@@H](C)O[C@H](C)C4)c(C#N)c3c2CC1=O ZINC000025463505 568771582 /nfs/dbraw/zinc/77/15/82/568771582.db2.gz XTUVNUYVUCDLJQ-CHWSQXEVSA-N 0 0 423.521 2.215 50 30 HEEARN CC(=O)OC[C@@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257356046 568817898 /nfs/dbraw/zinc/81/78/98/568817898.db2.gz FJSXDWMCUAMJMB-ZVJQGNKKSA-N 0 0 402.487 2.128 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000254738342 568823675 /nfs/dbraw/zinc/82/36/75/568823675.db2.gz VIWOIPIAUAWTCY-UHFFFAOYSA-N 0 0 416.485 2.431 50 30 HEEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2CC[S@](=O)C[C@H]2C)c1C#N ZINC000230157640 568853061 /nfs/dbraw/zinc/85/30/61/568853061.db2.gz GBFSFWDZBMOWOY-QYSRSOONSA-N 0 0 402.495 2.496 50 30 HEEARN O=C(N=C1C=CC(C(=O)NCCc2ccc(F)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158106 568862708 /nfs/dbraw/zinc/86/27/08/568862708.db2.gz QIKSNZDLDXKACK-SFHVURJKSA-N 0 0 419.478 2.191 50 30 HEEARN COC(=O)C1C=CC(=NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 ZINC000334158308 568862897 /nfs/dbraw/zinc/86/28/97/568862897.db2.gz FTHFSZGJCIXPEC-OAHLLOKOSA-N 0 0 417.487 2.245 50 30 HEEARN N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000003279492 568871483 /nfs/dbraw/zinc/87/14/83/568871483.db2.gz FNVZALOCZGONJV-UHFFFAOYSA-N 0 0 422.806 2.093 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1 ZINC000058163368 568894284 /nfs/dbraw/zinc/89/42/84/568894284.db2.gz LHZBNENPDSVPLA-KRWDZBQOSA-N 0 0 412.515 2.200 50 30 HEEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@@H](CO)C3)nc2c1=O ZINC000072411264 568920628 /nfs/dbraw/zinc/92/06/28/568920628.db2.gz CXVCPXQBUTXEHX-MRXNPFEDSA-N 0 0 410.474 2.403 50 30 HEEARN C=CCN(c1ncc(C(=O)OC)s1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000083923715 568926036 /nfs/dbraw/zinc/92/60/36/568926036.db2.gz SQCFNVLHNPSRHY-UHFFFAOYSA-N 0 0 413.433 2.228 50 30 HEEARN COc1cc2c3c(c1OC)C1(C=CC(=NNC(N)=S)C=C1)C[C@@H]3N(C(C)=O)CC2 ZINC000004131660 568945471 /nfs/dbraw/zinc/94/54/71/568945471.db2.gz SFZZFICMCZUFQR-ZDGMYTEDSA-N 0 0 412.515 2.106 50 30 HEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1 ZINC000003959056 568963400 /nfs/dbraw/zinc/96/34/00/568963400.db2.gz UQFWGXFEIQDSSJ-MRXNPFEDSA-N 0 0 423.469 2.368 50 30 HEEARN C=CCOc1ccccc1CN(C(=O)Cn1cnnn1)c1ccc2c(c1)OCCO2 ZINC000007989904 568966717 /nfs/dbraw/zinc/96/67/17/568966717.db2.gz ZGBHXFSXVPYKQY-UHFFFAOYSA-N 0 0 407.430 2.243 50 30 HEEARN C=CCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O ZINC000008312905 568989089 /nfs/dbraw/zinc/98/90/89/568989089.db2.gz ATMCYXTWIGWPFI-QGZVFWFLSA-N 0 0 405.410 2.130 50 30 HEEARN N#Cc1c2n(c(=O)n(CC(=O)Nc3ccccc3Oc3ccccc3)c1=O)CCC2 ZINC000008314831 568989834 /nfs/dbraw/zinc/98/98/34/568989834.db2.gz KJNBWYOLASRJRO-UHFFFAOYSA-N 0 0 402.410 2.259 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3sccc3C#N)CC2)cc1 ZINC000008324738 568991131 /nfs/dbraw/zinc/99/11/31/568991131.db2.gz WITIQGVLUHOJON-UHFFFAOYSA-N 0 0 418.544 2.263 50 30 HEEARN COc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1 ZINC000011934844 568992651 /nfs/dbraw/zinc/99/26/51/568992651.db2.gz MJVJPEXIAXFRMT-LJQANCHMSA-N 0 0 412.511 2.264 50 30 HEEARN COc1ccc(-c2cc3nn(CC(=O)Nc4cccc(C#N)c4)c(=O)n3c(C)n2)cc1 ZINC000067226619 569004160 /nfs/dbraw/zinc/00/41/60/569004160.db2.gz BYUNKACDSVSDCW-UHFFFAOYSA-N 0 0 414.425 2.385 50 30 HEEARN C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002093554 569006884 /nfs/dbraw/zinc/00/68/84/569006884.db2.gz KRSMEVWTBFVIQN-UHFFFAOYSA-N 0 0 408.451 2.340 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000006424064 569048446 /nfs/dbraw/zinc/04/84/46/569048446.db2.gz BIGSYVOYUKTKHP-SFHVURJKSA-N 0 0 412.398 2.182 50 30 HEEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc21 ZINC000001873985 569056825 /nfs/dbraw/zinc/05/68/25/569056825.db2.gz JCZMQBVWAHPJDX-BHGWPJFGSA-N 0 0 402.414 2.376 50 30 HEEARN C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@@H]32)C(=O)NC1=S ZINC000248340970 569057724 /nfs/dbraw/zinc/05/77/24/569057724.db2.gz VRDFBBPSJLJMTB-KRYHZZBUSA-N 0 0 414.487 2.172 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000253530016 569058281 /nfs/dbraw/zinc/05/82/81/569058281.db2.gz PLBHSZGDDKCEHR-DKTOEVOESA-N 0 0 416.514 2.374 50 30 HEEARN CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1 ZINC000006499297 569061446 /nfs/dbraw/zinc/06/14/46/569061446.db2.gz DGWIJMWFTDFEFR-FFJOKDNSSA-N 0 0 406.479 2.180 50 30 HEEARN COCCCN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000006602964 569070427 /nfs/dbraw/zinc/07/04/27/569070427.db2.gz OPGIWOWBPODRHC-UHFFFAOYSA-N 0 0 405.451 2.363 50 30 HEEARN C=CCNC(=O)c1ccc2c(c1)nc(N1CCOCC1)n(-c1cccc(F)c1)c2=O ZINC000064819310 569101984 /nfs/dbraw/zinc/10/19/84/569101984.db2.gz BQDLTDBORQKNFR-UHFFFAOYSA-N 0 0 408.433 2.277 50 30 HEEARN COc1cccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)c1 ZINC000169777096 569172990 /nfs/dbraw/zinc/17/29/90/569172990.db2.gz RCVWQEJXQJFDMC-UHFFFAOYSA-N 0 0 413.437 2.473 50 30 HEEARN N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000036408715 569175164 /nfs/dbraw/zinc/17/51/64/569175164.db2.gz XNWSXLXHQKSTGY-UHFFFAOYSA-N 0 0 418.906 2.157 50 30 HEEARN CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)CC1 ZINC000036627693 569212155 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CC(=NNS(=O)(=O)c1ccc(C)cc1)C(C)=NNS(=O)(=O)c1ccc(C)cc1 ZINC000257347744 571045698 /nfs/dbraw/zinc/04/56/98/571045698.db2.gz SQLSELILXSFDIW-UHFFFAOYSA-N 0 0 422.532 2.312 50 30 HEEARN COc1cccc(-c2nc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)cs2)c1OC ZINC000040127912 571179462 /nfs/dbraw/zinc/17/94/62/571179462.db2.gz FULDDLFUVSXICF-UHFFFAOYSA-N 0 0 410.455 2.406 50 30 HEEARN CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)ccc1Cl ZINC000009403569 571255067 /nfs/dbraw/zinc/25/50/67/571255067.db2.gz PWYCHGLEYUGRCR-UHFFFAOYSA-N 0 0 421.862 2.257 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@]12c1ccccc1N(C)C2=O ZINC000009557130 571268284 /nfs/dbraw/zinc/26/82/84/571268284.db2.gz OBMNRMOUUSIOFD-HSZRJFAPSA-N 0 0 424.428 2.489 50 30 HEEARN Cc1ccc(C(=O)NCc2ccccc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000071328602 571292617 /nfs/dbraw/zinc/29/26/17/571292617.db2.gz IJEDORAAVBSPRF-MSOLQXFVSA-N 0 0 415.540 2.415 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1 ZINC000010452351 571303128 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2.170 50 30 HEEARN C=CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1OC ZINC000025993818 519027909 /nfs/dbraw/zinc/02/79/09/519027909.db2.gz VFEYIYLXQMGVMW-UHFFFAOYSA-N 0 0 419.455 2.459 50 30 HEEARN C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O ZINC000012516731 519154328 /nfs/dbraw/zinc/15/43/28/519154328.db2.gz RMPBDODRNJKQCM-UHFFFAOYSA-N 0 0 408.437 2.073 50 30 HEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000023382002 519180660 /nfs/dbraw/zinc/18/06/60/519180660.db2.gz VEYGBXAGWMZFEM-UHFFFAOYSA-N 0 0 403.464 2.180 50 30 HEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)NC3CCCCC3)CC2)C(=O)C1 ZINC000100424273 520252813 /nfs/dbraw/zinc/25/28/13/520252813.db2.gz LJBQXPCHXLOVFN-UHFFFAOYSA-N 0 0 420.623 2.243 50 30 HEEARN CCCS(=O)(=O)N1CCC(=NOCC(=O)NCc2ccccc2Cl)CC1 ZINC000032935618 520519221 /nfs/dbraw/zinc/51/92/21/520519221.db2.gz OFFDDJYXSBMXEJ-UHFFFAOYSA-N 0 0 401.916 2.164 50 30 HEEARN CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O ZINC000105315463 521144594 /nfs/dbraw/zinc/14/45/94/521144594.db2.gz ZNVQSMZKLSSQDP-VGNNOYHPSA-N 0 0 423.462 2.131 50 30 HEEARN CN(CC(=O)N1CCC(c2ccc(O)cc2)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000032909594 522427910 /nfs/dbraw/zinc/42/79/10/522427910.db2.gz QVBJJGCMFAXZDO-UHFFFAOYSA-N 0 0 413.499 2.291 50 30 HEEARN COc1cccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1OC ZINC000000902670 524174212 /nfs/dbraw/zinc/17/42/12/524174212.db2.gz SJSWBQNUJXBNKU-HNNXBMFYSA-N 0 0 417.421 2.256 50 30 biogenic HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000020229530 526268217 /nfs/dbraw/zinc/26/82/17/526268217.db2.gz PYAYJJPKAJENGU-IBGZPJMESA-N 0 0 411.433 2.131 50 30 HEEARN N#CCCN(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)c1ccc(F)cc1 ZINC000031790790 526452143 /nfs/dbraw/zinc/45/21/43/526452143.db2.gz PDVQSELFJXBDIG-UHFFFAOYSA-N 0 0 400.801 2.168 50 30 HEEARN N#CCSCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000032702668 526476515 /nfs/dbraw/zinc/47/65/15/526476515.db2.gz PHLXJPQQVHOZOB-UHFFFAOYSA-N 0 0 400.426 2.045 50 30 HEEARN N#Cc1c(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cn2ccccc12 ZINC000032888334 526518729 /nfs/dbraw/zinc/51/87/29/526518729.db2.gz SJPXWVPBLNRLHL-JOCHJYFZSA-N 0 0 402.454 2.437 50 30 HEEARN O=C1c2ccccc2C2=C1[C@@H](c1cccnc1)c1c(=O)[nH]c(N3CCOCC3)nc1N2 ZINC000040382606 527132733 /nfs/dbraw/zinc/13/27/33/527132733.db2.gz QPKGUYWISTULMQ-MRXNPFEDSA-N 0 0 413.437 2.167 50 30 HEEARN Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001597134 557275212 /nfs/dbraw/zinc/27/52/12/557275212.db2.gz VYVPNTJBGPQTFA-UHFFFAOYSA-N 0 0 414.501 2.431 50 30 HEEARN N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1 ZINC000002284748 557685573 /nfs/dbraw/zinc/68/55/73/557685573.db2.gz LURXONOAEQVTAK-SFHVURJKSA-N 0 0 401.470 2.432 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC ZINC000009312574 557836353 /nfs/dbraw/zinc/83/63/53/557836353.db2.gz BCSBRPFNYIXNED-FQEVSTJZSA-N 0 0 424.453 2.418 50 30 HEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccccc1O ZINC000013511078 558535642 /nfs/dbraw/zinc/53/56/42/558535642.db2.gz CXWZWZLKEXDQLL-AFUMVMLFSA-N 0 0 418.457 2.208 50 30 HEEARN C[N@@H+]1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]2C1 ZINC000004457793 558590175 /nfs/dbraw/zinc/59/01/75/558590175.db2.gz GFFQYXYPBWSFTC-CJNGLKHVSA-N 0 0 413.275 2.365 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C1 ZINC000004517924 558641134 /nfs/dbraw/zinc/64/11/34/558641134.db2.gz ZSNHLZLPQRPHBY-UHFFFAOYSA-N 0 0 403.485 2.180 50 30 HEEARN C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000004539291 558661430 /nfs/dbraw/zinc/66/14/30/558661430.db2.gz WAIHOZMZPDTDMS-UHFFFAOYSA-N 0 0 406.435 2.094 50 30 HEEARN Cc1ccc(C(=O)NCc2ccccc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000071328605 558784434 /nfs/dbraw/zinc/78/44/34/558784434.db2.gz IJEDORAAVBSPRF-ZWKOTPCHSA-N 0 0 415.540 2.415 50 30 HEEARN CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1O ZINC000004660958 558873654 /nfs/dbraw/zinc/87/36/54/558873654.db2.gz 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C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(OC)ccc2OC)n(C)c1=O ZINC000004912362 559203847 /nfs/dbraw/zinc/20/38/47/559203847.db2.gz JHPNDTKDMONZJG-UHFFFAOYSA-N 0 0 423.473 2.349 50 30 HEEARN COc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005191445 559291449 /nfs/dbraw/zinc/29/14/49/559291449.db2.gz ZSDIKMOCOFRZGU-GOEBONIOSA-N 0 0 407.426 2.490 50 30 HEEARN CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000005345036 560569673 /nfs/dbraw/zinc/56/96/73/560569673.db2.gz SAGMKNGGBFZGNO-LCBFAQGQSA-N 0 0 410.517 2.453 50 30 HEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O ZINC000002662577 560587368 /nfs/dbraw/zinc/58/73/68/560587368.db2.gz ANBBYZNBPRIKHV-GOSISDBHSA-N 0 0 406.280 2.417 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000005536366 560606370 /nfs/dbraw/zinc/60/63/70/560606370.db2.gz QUMMMLKCJGUHIZ-PIGZYNQJSA-N 0 0 400.884 2.343 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)cc2C1=O 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CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccccc2OC)c1=O ZINC000034694416 568734975 /nfs/dbraw/zinc/73/49/75/568734975.db2.gz MJZDPNZFDPVWIY-UHFFFAOYSA-N 0 0 401.426 2.297 50 30 HEEARN COc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1ccccc1Br ZINC000019016049 568747696 /nfs/dbraw/zinc/74/76/96/568747696.db2.gz HYDAVAZTYHXVGQ-UHFFFAOYSA-N 0 0 418.247 2.463 50 30 HEEARN COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC ZINC000022278206 568765974 /nfs/dbraw/zinc/76/59/74/568765974.db2.gz UXEOEPJAIWQMHQ-UHFFFAOYSA-N 0 0 401.488 2.082 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C ZINC000257357049 568818094 /nfs/dbraw/zinc/81/80/94/568818094.db2.gz LUROGHOZLOFASD-OQXZECJISA-N 0 0 400.471 2.049 50 30 HEEARN COc1ccc([C@H](NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2nccn2C)cc1 ZINC000012541121 568848347 /nfs/dbraw/zinc/84/83/47/568848347.db2.gz SNBDKIVMXWFNKY-NRFANRHFSA-N 0 0 419.485 2.444 50 30 HEEARN CN(C)/C=N/C(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000003116675 568856594 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HEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC ZINC000001261520 568909292 /nfs/dbraw/zinc/90/92/92/568909292.db2.gz IDZBBSQBMUIUBG-JOCHJYFZSA-N 0 0 412.442 2.058 50 30 HEEARN C=CCn1c(SCC(=O)NC(=O)NC)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003516637 568911772 /nfs/dbraw/zinc/91/17/72/568911772.db2.gz FSYAYHWCGLQFAP-JTQLQIEISA-N 0 0 406.533 2.317 50 30 HEEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)c1=O ZINC000031458128 568926490 /nfs/dbraw/zinc/92/64/90/568926490.db2.gz MNLMEOKNDUXEJE-IBGZPJMESA-N 0 0 424.457 2.323 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Cl)c1 ZINC000004291688 568959804 /nfs/dbraw/zinc/95/98/04/568959804.db2.gz DBQBIWPNSKUITJ-OAHLLOKOSA-N 0 0 401.850 2.298 50 30 HEEARN COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1 ZINC000011934843 568992619 /nfs/dbraw/zinc/99/26/19/568992619.db2.gz MJVJPEXIAXFRMT-IBGZPJMESA-N 0 0 412.511 2.264 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F 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C/C(Cl)=C/Cn1c(N=NCc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000006382553 569289857 /nfs/dbraw/zinc/28/98/57/569289857.db2.gz FNPGJTPHYBABOM-DJIYKLJVSA-N 0 0 400.870 2.331 50 30 HEEARN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC ZINC000002168606 569292891 /nfs/dbraw/zinc/29/28/91/569292891.db2.gz DYIFIESGWVUELZ-SFQUDFHCSA-N 0 0 418.471 2.155 50 30 HEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 ZINC000241132735 569301859 /nfs/dbraw/zinc/30/18/59/569301859.db2.gz JLGORQKHWLQJNS-QGTPRVQTSA-N 0 0 401.463 2.172 50 30 HEEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCCO ZINC000002342672 569376330 /nfs/dbraw/zinc/37/63/30/569376330.db2.gz VGWOGBORQHYUHQ-XMMPIXPASA-N 0 0 416.433 2.407 50 30 HEEARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1 ZINC000012637828 569402304 /nfs/dbraw/zinc/40/23/04/569402304.db2.gz QJOWMHRFRBWWOQ-VQHVLOKHSA-N 0 0 419.484 2.000 50 30 HEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1 ZINC000078878339 569421288 /nfs/dbraw/zinc/42/12/88/569421288.db2.gz YXCMSUDHJRSATR-OAHLLOKOSA-N 0 0 423.535 2.232 50 30 HEEARN C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccc(CC)cc3)C2C(=O)OCC)CC1 ZINC000067286595 571064664 /nfs/dbraw/zinc/06/46/64/571064664.db2.gz BJTQIYDZDLBKCO-NRFANRHFSA-N 0 0 412.534 2.224 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1 ZINC000008718214 571105790 /nfs/dbraw/zinc/10/57/90/571105790.db2.gz LJQZUASVVNRJFU-UHFFFAOYSA-N 0 0 420.494 2.496 50 30 HEEARN COc1ccc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1F ZINC000009222571 571238460 /nfs/dbraw/zinc/23/84/60/571238460.db2.gz QZUULTMYFHGZLT-JOCHJYFZSA-N 0 0 424.432 2.132 50 30 HEEARN COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1F ZINC000009222570 571238464 /nfs/dbraw/zinc/23/84/64/571238464.db2.gz QZUULTMYFHGZLT-QFIPXVFZSA-N 0 0 424.432 2.132 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1 ZINC000009304284 571246414 /nfs/dbraw/zinc/24/64/14/571246414.db2.gz SPDGDVABUFHIBW-HNNXBMFYSA-N 0 0 419.499 2.292 50 30 HEEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 ZINC000009437873 571258897 /nfs/dbraw/zinc/25/88/97/571258897.db2.gz FXJHWXDRTIVNFJ-UHFFFAOYSA-N 0 0 403.460 2.143 50 30 HEEARN O=C(NCc1ccc(F)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860295 571288709 /nfs/dbraw/zinc/28/87/09/571288709.db2.gz HRNYOAXVRLRFKT-IAGOWNOFSA-N 0 0 419.503 2.245 50 30 HEEARN Cc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006764258 132315296 /nfs/dbraw/zinc/31/52/96/132315296.db2.gz CQXRBPKVBYZZKR-UHFFFAOYSA-N 0 0 411.550 2.248 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1 ZINC000025781936 518468742 /nfs/dbraw/zinc/46/87/42/518468742.db2.gz JWVFJCNGEMFRIN-BUVRLJJBSA-N 0 0 402.458 2.318 50 30 HEEARN C=C(C)CSc1nnc2c3c(nc(-c4ccc(OC)cc4)n12)n(C)c(=O)n(C)c3=O ZINC000012388841 518627107 /nfs/dbraw/zinc/62/71/07/518627107.db2.gz JTVKEYVURGWPIQ-UHFFFAOYSA-N 0 0 424.486 2.019 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792168 518854615 /nfs/dbraw/zinc/85/46/15/518854615.db2.gz BPXDAYUGNYENAM-IBGZPJMESA-N 0 0 416.909 2.461 50 30 HEEARN C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000035392505 518880293 /nfs/dbraw/zinc/88/02/93/518880293.db2.gz XQGRXIUDPNEPCV-QFIPXVFZSA-N 0 0 406.530 2.270 50 30 HEEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000031615013 519163256 /nfs/dbraw/zinc/16/32/56/519163256.db2.gz YGWJJDBSWXDGNZ-UHFFFAOYSA-N 0 0 410.455 2.480 50 30 HEEARN C=CCn1c(CN(CC2CC2)C(=O)COC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031308 519179253 /nfs/dbraw/zinc/17/92/53/519179253.db2.gz OTLKWCLBSMGADZ-UHFFFAOYSA-N 0 0 417.531 2.428 50 30 HEEARN C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000032945153 519250411 /nfs/dbraw/zinc/25/04/11/519250411.db2.gz PPIIFVWAVLAKIC-ZDUSSCGKSA-N 0 0 403.464 2.379 50 30 HEEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCOCC3)C2)c1 ZINC000011754028 519332473 /nfs/dbraw/zinc/33/24/73/519332473.db2.gz OWUNGNSIGUFRDZ-HXUWFJFHSA-N 0 0 412.530 2.300 50 30 HEEARN CCOC(=O)/C(=C/c1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000096792866 520394133 /nfs/dbraw/zinc/39/41/33/520394133.db2.gz CNRMSZNOZXMQHG-SFQUDFHCSA-N 0 0 413.451 2.355 50 30 HEEARN CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)c(OC)c1 ZINC000100885123 521089543 /nfs/dbraw/zinc/08/95/43/521089543.db2.gz ZNVQSMZKLSSQDP-LNQSQTOMSA-N 0 0 423.462 2.131 50 30 HEEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(N)=O ZINC000009261866 521993077 /nfs/dbraw/zinc/99/30/77/521993077.db2.gz FMUOKSCYIQGCTO-KPSZGOFPSA-N 0 0 424.211 2.071 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccc(O)cc2)[C@@H](c2ccccc2OC)N2NN=NC2=N1 ZINC000015080767 522863664 /nfs/dbraw/zinc/86/36/64/522863664.db2.gz IAMNPZCQQHGFTA-QGZVFWFLSA-N 0 0 407.386 2.309 50 30 HEEARN COc1ccc(C(O)=C2[C@]3(C#N)C(N)=NC(ON=C(C)C)(ON=C(C)C)[C@]23C#N)cc1 ZINC000035323492 523778506 /nfs/dbraw/zinc/77/85/06/523778506.db2.gz VIVHBVHMYYNJPX-MISYRCLQSA-N 0 0 422.445 2.377 50 30 HEEARN COc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1 ZINC000001153424 524173039 /nfs/dbraw/zinc/17/30/39/524173039.db2.gz LJOIRCBTAKSVQY-INIZCTEOSA-N 0 0 401.422 2.258 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019884887 525225450 /nfs/dbraw/zinc/22/54/50/525225450.db2.gz ZUPXBUCGWQUSOW-LJQANCHMSA-N 0 0 412.442 2.199 50 30 HEEARN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 ZINC000034651056 525623318 /nfs/dbraw/zinc/62/33/18/525623318.db2.gz CTGSZKNLORWSMQ-DRRXZNNHSA-N 0 0 414.476 2.097 50 30 in-vitro HEEARN COc1cccc(NC(=O)C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)c1 ZINC000334158144 526206102 /nfs/dbraw/zinc/20/61/02/526206102.db2.gz SYKHHVZBXWAIRO-MRXNPFEDSA-N 0 0 403.460 2.340 50 30 HEEARN O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@@H]2CCCC[C@@H]2S1 ZINC000041127878 526414991 /nfs/dbraw/zinc/41/49/91/526414991.db2.gz NUMJHCWRCCFVMK-SJORKVTESA-N 0 0 415.563 2.431 50 30 HEEARN N#Cc1c2n(c(=O)n(CC(=O)N(Cc3ccccc3)Cc3ccccc3)c1=O)CCC2 ZINC000007862668 526533227 /nfs/dbraw/zinc/53/32/27/526533227.db2.gz BMNCWOXFPYXNFR-UHFFFAOYSA-N 0 0 414.465 2.057 50 30 HEEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000032806345 526577610 /nfs/dbraw/zinc/57/76/10/526577610.db2.gz JIUBETPWOWWXHH-UHFFFAOYSA-N 0 0 407.839 2.026 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1 ZINC000009409650 526834143 /nfs/dbraw/zinc/83/41/43/526834143.db2.gz KZCNZQHBMCBWKP-LRDDRELGSA-N 0 0 419.480 2.219 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018121732 527023995 /nfs/dbraw/zinc/02/39/95/527023995.db2.gz BTZLXIOTUOQASE-HNNXBMFYSA-N 0 0 416.393 2.157 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001505185 527024563 /nfs/dbraw/zinc/02/45/63/527024563.db2.gz VBFOIFRNIAYQEV-OAHLLOKOSA-N 0 0 410.430 2.193 50 30 HEEARN Cn1c2nc(N=NCc3ccccc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000033932043 527121959 /nfs/dbraw/zinc/12/19/59/527121959.db2.gz HPPQCUCDRFJGND-HAHDFKILSA-N 0 0 402.458 2.122 50 30 HEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000006014794 557684201 /nfs/dbraw/zinc/68/42/01/557684201.db2.gz QNUFLTQQGBEYHU-QGZVFWFLSA-N 0 0 423.307 2.456 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000006813627 557724536 /nfs/dbraw/zinc/72/45/36/557724536.db2.gz MVCAKCNQEPVPTN-SFHVURJKSA-N 0 0 413.499 2.444 50 30 HEEARN COC(CN=C(NC(C)=C1C(=O)c2ccccc2C1=O)Nc1nc(C)cc(C)n1)OC ZINC000019899353 558304703 /nfs/dbraw/zinc/30/47/03/558304703.db2.gz DYEVAWFMKCJIBH-UHFFFAOYSA-N 0 0 423.473 2.423 50 30 HEEARN CN(C)c1ccc(C=[NH+][N-]c2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1 ZINC000020024816 558322079 /nfs/dbraw/zinc/32/20/79/558322079.db2.gz HZZQFRQPRAMHND-CJLVFECKSA-N 0 0 412.494 2.221 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1 ZINC000020065557 558330304 /nfs/dbraw/zinc/33/03/04/558330304.db2.gz YRMKDUIOLOPHCN-IBGZPJMESA-N 0 0 412.442 2.286 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1 ZINC000020065555 558330368 /nfs/dbraw/zinc/33/03/68/558330368.db2.gz YRMKDUIOLOPHCN-LJQANCHMSA-N 0 0 412.442 2.286 50 30 HEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(O)c(OC)c2)C1C(=O)c1ccc(C)cc1 ZINC000013123662 558518026 /nfs/dbraw/zinc/51/80/26/558518026.db2.gz RIRHHQOTXQHHSN-SFHVURJKSA-N 0 0 421.413 2.021 50 30 HEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccnc2)cc1 ZINC000013127548 558519403 /nfs/dbraw/zinc/51/94/03/558519403.db2.gz ITAUPAKDRDKYLC-IBGZPJMESA-N 0 0 412.442 2.068 50 30 HEEARN CCOC(=O)[C@]1(C)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccccc1 ZINC000004459486 558590349 /nfs/dbraw/zinc/59/03/49/558590349.db2.gz LGYSZFDGUFNQHC-OZNYCYRCSA-N 0 0 410.386 2.300 50 30 HEEARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(N2CCOCC2)ccn1 ZINC000014239325 558642841 /nfs/dbraw/zinc/64/28/41/558642841.db2.gz UHJQTIPZQBNYJU-UHFFFAOYSA-N 0 0 416.503 2.339 50 30 HEEARN C#CCN1CCN(C(=O)CSc2nnc3c4ccccc4n(CCC)c3n2)CC1 ZINC000072312956 558838168 /nfs/dbraw/zinc/83/81/68/558838168.db2.gz SZFZJGMKJREOHS-UHFFFAOYSA-N 0 0 408.531 2.259 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(=O)c1C#N ZINC000033048839 558886229 /nfs/dbraw/zinc/88/62/29/558886229.db2.gz LLMXHJIHEWGQGC-UHFFFAOYSA-N 0 0 415.453 2.301 50 30 HEEARN Cc1cc(NC(=O)CN(CCC#N)CCN2CCOCC2)ccc1Br ZINC000096971303 558987042 /nfs/dbraw/zinc/98/70/42/558987042.db2.gz SZPCCOUYKCMGRG-UHFFFAOYSA-N 0 0 409.328 2.244 50 30 HEEARN CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1 ZINC000067602161 558987905 /nfs/dbraw/zinc/98/79/05/558987905.db2.gz WJTHPLWBSSESBN-UHFFFAOYSA-N 0 0 412.515 2.082 50 30 HEEARN C#CCN(C(=O)Nc1cc(-c2nc(CC)no2)ccc1C)[C@H]1CCS(=O)(=O)C1 ZINC000097032912 559021708 /nfs/dbraw/zinc/02/17/08/559021708.db2.gz BLNYDVMHBCZFCX-HNNXBMFYSA-N 0 0 402.476 2.262 50 30 HEEARN COc1ccc2c(c(S(=O)(=O)c3ccccc3)cn2S(C)(=O)=O)c1C[C@H]1CO1 ZINC000098086469 559065204 /nfs/dbraw/zinc/06/52/04/559065204.db2.gz VIRPMXGYIMBXTJ-ZDUSSCGKSA-N 0 0 421.496 2.232 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000004812633 559069543 /nfs/dbraw/zinc/06/95/43/559069543.db2.gz VZQPOTAEJBPHBL-YDZHTSKRSA-N 0 0 402.458 2.236 50 30 HEEARN CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1 ZINC000004812528 559069573 /nfs/dbraw/zinc/06/95/73/559069573.db2.gz HEBPKYOFHYECGM-SFHVURJKSA-N 0 0 400.486 2.305 50 30 HEEARN CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1 ZINC000004856137 559192892 /nfs/dbraw/zinc/19/28/92/559192892.db2.gz UENVFQDXWKMLAB-IBGZPJMESA-N 0 0 414.513 2.348 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)[C@@H]1CCCO1 ZINC000005305456 560563350 /nfs/dbraw/zinc/56/33/50/560563350.db2.gz JZKSOGPAQKMPAQ-MIXPVSJYSA-N 0 0 400.909 2.120 50 30 HEEARN COC(=O)c1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc([N+](=O)[O-])c1 ZINC000003235774 560590295 /nfs/dbraw/zinc/59/02/95/560590295.db2.gz CRHHTEKBNTUHJF-UHFFFAOYSA-N 0 0 411.370 2.485 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000005544671 560607475 /nfs/dbraw/zinc/60/74/75/560607475.db2.gz ZBAGMJIUQMLNQC-HXUWFJFHSA-N 0 0 423.469 2.001 50 30 HEEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000005595835 560628551 /nfs/dbraw/zinc/62/85/51/560628551.db2.gz GACFSRMLTPOMNA-LFVOPCPISA-N 0 0 414.433 2.481 50 30 HEEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1C ZINC000017597629 560721000 /nfs/dbraw/zinc/72/10/00/560721000.db2.gz YFDYZFWRGFLFRH-UHFFFAOYSA-N 0 0 409.442 2.382 50 30 HEEARN CCN(CC(=O)Nc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)n1CC#N ZINC000014729301 560739884 /nfs/dbraw/zinc/73/98/84/560739884.db2.gz NAUZNIGGMXJULW-UHFFFAOYSA-N 0 0 405.458 2.389 50 30 HEEARN COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N ZINC000206806112 560748551 /nfs/dbraw/zinc/74/85/51/560748551.db2.gz SWSGSLWNGVCDJY-HOCLYGCPSA-N 0 0 404.419 2.081 50 30 HEEARN CCOC(=O)c1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000101601653 560797430 /nfs/dbraw/zinc/79/74/30/560797430.db2.gz YBACIXRVYUBUSM-WSDLNYQXSA-N 0 0 409.398 2.167 50 30 HEEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102614599 560817993 /nfs/dbraw/zinc/81/79/93/560817993.db2.gz LHXFNUWBXFVWCF-GHNGSUTGSA-N 0 0 401.415 2.109 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000102738088 560824625 /nfs/dbraw/zinc/82/46/25/560824625.db2.gz WAWWNPWGKKUJOX-WOOAAIBNSA-N 0 0 420.473 2.140 50 30 HEEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000102901860 560835005 /nfs/dbraw/zinc/83/50/05/560835005.db2.gz OVKMZYYXBRYURH-GDNBJRDFSA-N 0 0 402.384 2.486 50 30 HEEARN COc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCCN2CCOCC2)cc1 ZINC000046134358 568429845 /nfs/dbraw/zinc/42/98/45/568429845.db2.gz ATQBBFYJALTFJL-UHFFFAOYSA-N 0 0 412.490 2.234 50 30 HEEARN COc1cc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)cc(OC)c1 ZINC000046135013 568429996 /nfs/dbraw/zinc/42/99/96/568429996.db2.gz 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COCCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccc(F)cc2)c1=O ZINC000096281348 568718763 /nfs/dbraw/zinc/71/87/63/568718763.db2.gz POMNCTDUEGUURR-UHFFFAOYSA-N 0 0 419.416 2.054 50 30 HEEARN CC(C)CN1C(=S)SC(C)(C)[C@@H]1NOC(=O)CN1C(=O)c2ccccc2C1=O ZINC000096593820 568763458 /nfs/dbraw/zinc/76/34/58/568763458.db2.gz ABPZXBJJLXXNNG-QGZVFWFLSA-N 0 0 421.544 2.425 50 30 HEEARN CC(C)CN1C(=S)SC(C)(C)[C@H]1NOC(=O)CN1C(=O)c2ccccc2C1=O ZINC000096593819 568763523 /nfs/dbraw/zinc/76/35/23/568763523.db2.gz ABPZXBJJLXXNNG-KRWDZBQOSA-N 0 0 421.544 2.425 50 30 HEEARN CC(C)CCN1c2nc(N)c3c(N)nc(N4C[C@H](C)O[C@@H](C)C4)c(C#N)c3c2CC1=O ZINC000025463499 568771653 /nfs/dbraw/zinc/77/16/53/568771653.db2.gz XTUVNUYVUCDLJQ-STQMWFEESA-N 0 0 423.521 2.215 50 30 HEEARN CCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000254712002 568817975 /nfs/dbraw/zinc/81/79/75/568817975.db2.gz WERAEEFLDWCQEN-UHFFFAOYSA-N 0 0 405.256 2.454 50 30 HEEARN CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000082055778 568819136 /nfs/dbraw/zinc/81/91/36/568819136.db2.gz UDBQRKSXRXNOIF-CQSZACIVSA-N 0 0 412.899 2.265 50 30 HEEARN C=CCOc1ccc(CN(C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1 ZINC000029698002 568828744 /nfs/dbraw/zinc/82/87/44/568828744.db2.gz XSYBQAAQVREEQH-UHFFFAOYSA-N 0 0 409.490 2.200 50 30 HEEARN CC1CCC(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000002959070 568830057 /nfs/dbraw/zinc/83/00/57/568830057.db2.gz NHGYAFXFWFDPTD-TVGUXLQWSA-N 0 0 407.561 2.485 50 30 HEEARN COc1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1OC ZINC000003213687 568862114 /nfs/dbraw/zinc/86/21/14/568862114.db2.gz ZFFFFJRBNCRFJL-UHFFFAOYSA-N 0 0 410.455 2.171 50 30 HEEARN CN(Cc1ccccc1)C(=O)C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158282 568862939 /nfs/dbraw/zinc/86/29/39/568862939.db2.gz CORZTTMOQODFMU-SFHVURJKSA-N 0 0 401.488 2.352 50 30 HEEARN C=CCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003299154 568875708 /nfs/dbraw/zinc/87/57/08/568875708.db2.gz WLRMPAYVYDZFAG-UHFFFAOYSA-N 0 0 414.483 2.224 50 30 HEEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000058163365 568894190 /nfs/dbraw/zinc/89/41/90/568894190.db2.gz UFHQBRXIFLRUHZ-HNNXBMFYSA-N 0 0 416.478 2.031 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N ZINC000003605458 568919425 /nfs/dbraw/zinc/91/94/25/568919425.db2.gz WNYQMUZLDJDDAI-KRWDZBQOSA-N 0 0 408.915 2.371 50 30 HEEARN C=CCn1c(Cc2csc(NC(=O)CNC(=O)c3ccco3)n2)n[nH]c1=S ZINC000012766881 568948909 /nfs/dbraw/zinc/94/89/09/568948909.db2.gz BYMRAVRLBSQQJC-UHFFFAOYSA-N 0 0 404.477 2.135 50 30 HEEARN Cc1cc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n2c3ccccc3nc2c1C#N ZINC000004269527 568956641 /nfs/dbraw/zinc/95/66/41/568956641.db2.gz OFAZUKOZAAAVHJ-ZDUSSCGKSA-N 0 0 414.512 2.063 50 30 HEEARN C=CCN1C[C@H](C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)CC1=O ZINC000012584157 568995199 /nfs/dbraw/zinc/99/51/99/568995199.db2.gz NDZPQAMZUPXRKC-MRXNPFEDSA-N 0 0 401.511 2.066 50 30 HEEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)NCc1ccccc1OC ZINC000012789862 568996259 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0 403.504 2.358 50 30 HEEARN COC(=O)C(C(=O)CSc1nc2nc(C)cc(C)n2n1)=C1Nc2ccccc2N1 ZINC000006536190 569064348 /nfs/dbraw/zinc/06/43/48/569064348.db2.gz VNKLCKSWQQFORD-UHFFFAOYSA-N 0 0 410.459 2.325 50 30 HEEARN COc1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000006918163 569181403 /nfs/dbraw/zinc/18/14/03/569181403.db2.gz MJKNZUDZKMMLQA-SJORKVTESA-N 0 0 417.512 2.437 50 30 HEEARN COC(=O)c1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000013123771 569211260 /nfs/dbraw/zinc/21/12/60/569211260.db2.gz YKOVKSMBUPWZQV-HNNXBMFYSA-N 0 0 414.418 2.113 50 30 HEEARN N#CCCN1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)CC1 ZINC000065274145 569214915 /nfs/dbraw/zinc/21/49/15/569214915.db2.gz HGDHCBJKFHRSEB-UHFFFAOYSA-N 0 0 411.554 2.105 50 30 HEEARN N#Cc1ccc(NC2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)CC2)nc1 ZINC000170597679 569242196 /nfs/dbraw/zinc/24/21/96/569242196.db2.gz RPMRBIAJFGGHIZ-IBGZPJMESA-N 0 0 403.486 2.405 50 30 HEEARN N#CC1(CNC(=O)CNC(=O)COc2ccc(Cl)cc2Br)CC1 ZINC000170598019 569242297 /nfs/dbraw/zinc/24/22/97/569242297.db2.gz JNJFKPZCQKXWEN-UHFFFAOYSA-N 0 0 400.660 2.017 50 30 HEEARN CCCCc1ccc(NN=C(C(C)=O)C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1 ZINC000252627289 569310908 /nfs/dbraw/zinc/31/09/08/569310908.db2.gz RQVAXQASBIACBB-UHFFFAOYSA-N 0 0 423.473 2.223 50 30 HEEARN C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530230 569382469 /nfs/dbraw/zinc/38/24/69/569382469.db2.gz PGQOWJBTWKJAQR-SMFFVUFXSA-N 0 0 419.518 2.159 50 30 biogenic HEEARN COc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2nn[nH]n2)c1 ZINC000328599429 569416319 /nfs/dbraw/zinc/41/63/19/569416319.db2.gz RUYGRGQWGDZBAS-UHFFFAOYSA-N 0 0 409.431 2.288 50 30 HEEARN N#Cc1ccnc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 ZINC000299784973 571049775 /nfs/dbraw/zinc/04/97/75/571049775.db2.gz LOUBYHAZNUWVMP-JOCHJYFZSA-N 0 0 424.476 2.363 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1 ZINC000008738459 571110322 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50 30 HEEARN N#Cc1c(Cl)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009349519 132338929 /nfs/dbraw/zinc/33/89/29/132338929.db2.gz XZDRQQDANDUVGX-UHFFFAOYSA-N 0 0 419.890 2.494 50 30 HEEARN Cc1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000020621869 132470360 /nfs/dbraw/zinc/47/03/60/132470360.db2.gz FMGJAAQUWYFMFQ-UHFFFAOYSA-N 0 0 417.513 2.106 50 30 HEEARN C#CCNC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCC ZINC000022761163 518273127 /nfs/dbraw/zinc/27/31/27/518273127.db2.gz LTAWCWVNMDFOSH-UHFFFAOYSA-N 0 0 404.536 2.159 50 30 HEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1 ZINC000033271359 518329332 /nfs/dbraw/zinc/32/93/32/518329332.db2.gz ONVXORDEINYWCW-QGZVFWFLSA-N 0 0 413.441 2.413 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1O ZINC000100575773 518455852 /nfs/dbraw/zinc/45/58/52/518455852.db2.gz FWNHMCZOEGJSPI-OYKKKHCWSA-N 0 0 418.457 2.024 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCN3CCOCC3)c(=O)oc2c1 ZINC000020589711 518614792 /nfs/dbraw/zinc/61/47/92/518614792.db2.gz DHXAVWIWCHLBAJ-UHFFFAOYSA-N 0 0 414.502 2.437 50 30 HEEARN C=CCC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207180 518716504 /nfs/dbraw/zinc/71/65/04/518716504.db2.gz XGGJUFZDPTZKDN-CQSZACIVSA-N 0 0 423.535 2.245 50 30 HEEARN C=CCN(Cc1cn(C)nc1-c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1 ZINC000020535413 518791226 /nfs/dbraw/zinc/79/12/26/518791226.db2.gz IZFLDLQWSOVJFZ-QGZVFWFLSA-N 0 0 403.504 2.033 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000034792169 518854733 /nfs/dbraw/zinc/85/47/33/518854733.db2.gz BPXDAYUGNYENAM-LJQANCHMSA-N 0 0 416.909 2.461 50 30 HEEARN C=CCN1C[C@@H](C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)CC1=O ZINC000012584148 518870320 /nfs/dbraw/zinc/87/03/20/518870320.db2.gz NDZPQAMZUPXRKC-INIZCTEOSA-N 0 0 401.511 2.066 50 30 HEEARN C=CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254677 518926648 /nfs/dbraw/zinc/92/66/48/518926648.db2.gz IQRBIUXHSQGMGF-IBGZPJMESA-N 0 0 400.479 2.214 50 30 HEEARN C=CCNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)CC(C)C)CC1 ZINC000036210485 518927984 /nfs/dbraw/zinc/92/79/84/518927984.db2.gz NQXLBTDXJSLDMH-OAQYLSRUSA-N 0 0 415.534 2.381 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 ZINC000007633832 519256469 /nfs/dbraw/zinc/25/64/69/519256469.db2.gz ROTZKZHOIYFCTB-HIFRSBDPSA-N 0 0 412.581 2.296 50 30 HEEARN C=CCn1c2ccccc2n(CC(=O)NCCc2c[nH]c3ccc(C)cc23)c(=O)c1=O ZINC000033068638 519263691 /nfs/dbraw/zinc/26/36/91/519263691.db2.gz IWRQOFOREMUKPR-UHFFFAOYSA-N 0 0 416.481 2.498 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C ZINC000253498214 519755179 /nfs/dbraw/zinc/75/51/79/519755179.db2.gz SYWHXTATXSMDSB-MCHRFJOXSA-N 0 0 422.493 2.445 50 30 HEEARN CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419413 520903146 /nfs/dbraw/zinc/90/31/46/520903146.db2.gz VTAGUGHECZCXPU-IEAPLQLESA-N 0 0 412.533 2.113 50 30 HEEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Br)c1OC(C)=O ZINC000027531923 521968533 /nfs/dbraw/zinc/96/85/33/521968533.db2.gz LZZJXTBPQOJHRF-SDQBBNPISA-N 0 0 413.249 2.489 50 30 HEEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1 ZINC000040134741 523786466 /nfs/dbraw/zinc/78/64/66/523786466.db2.gz ULUWWWCYPSPNPI-LYBHJNIJSA-N 0 0 424.486 2.332 50 30 HEEARN C[C@@H](NC(=O)CON=C(N)CN1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000040149499 525115537 /nfs/dbraw/zinc/11/55/37/525115537.db2.gz WFPRUPFFPNSDRK-QGZVFWFLSA-N 0 0 413.497 2.114 50 30 HEEARN C[C@@](C#N)(NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)(F)F)cc2)C1=O)C1CC1 ZINC000058246294 525738133 /nfs/dbraw/zinc/73/81/33/525738133.db2.gz HWWBQKZAXBMUKM-ROUUACIJSA-N 0 0 424.379 2.161 50 30 HEEARN COc1cccc(C(=O)N=C(Nc2ccc(F)c(F)c2)N2CCN(C=O)CC2)c1 ZINC000033251304 525782072 /nfs/dbraw/zinc/78/20/72/525782072.db2.gz IBVKIXCRIQKLRF-UHFFFAOYSA-N 0 0 402.401 2.356 50 30 HEEARN O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@H]2CCCC[C@H]2S1 ZINC000041127886 526415328 /nfs/dbraw/zinc/41/53/28/526415328.db2.gz NUMJHCWRCCFVMK-DLBZAZTESA-N 0 0 415.563 2.431 50 30 HEEARN N#Cc1ccc(N2CCC(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2)nc1 ZINC000032873879 526642227 /nfs/dbraw/zinc/64/22/27/526642227.db2.gz CXKHMHFGYSDLMA-UHFFFAOYSA-N 0 0 405.458 2.446 50 30 HEEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000018192948 527628624 /nfs/dbraw/zinc/62/86/24/527628624.db2.gz DJPMIKKIZQBNLJ-HYGBKTPJSA-N 0 0 419.481 2.392 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000010546975 557439778 /nfs/dbraw/zinc/43/97/78/557439778.db2.gz SLTVOXZWZRBEIZ-KRWDZBQOSA-N 0 0 422.510 2.494 50 30 HEEARN COc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O ZINC000003646296 557496257 /nfs/dbraw/zinc/49/62/57/557496257.db2.gz DKWUETYWXNTKAB-MRXNPFEDSA-N 0 0 401.422 2.258 50 30 HEEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004148774 557520562 /nfs/dbraw/zinc/52/05/62/557520562.db2.gz WLKANZQYJCAZSY-UDTVLSCZSA-N 0 0 414.414 2.381 50 30 HEEARN Clc1cccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000004588818 557570239 /nfs/dbraw/zinc/57/02/39/557570239.db2.gz IRNNKSHJPOOKCO-KGENOOAVSA-N 0 0 402.886 2.249 50 30 HEEARN CCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005295733 557643925 /nfs/dbraw/zinc/64/39/25/557643925.db2.gz VDCBCYVFAPJNHJ-VXLYETTFSA-N 0 0 419.283 2.432 50 30 HEEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1 ZINC000002720184 557746722 /nfs/dbraw/zinc/74/67/22/557746722.db2.gz VSLXTCPCDWWOCN-UHFFFAOYSA-N 0 0 414.447 2.017 50 30 HEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000015894429 558761046 /nfs/dbraw/zinc/76/10/46/558761046.db2.gz DDRKGOKEXBUSIS-HTSCIXTASA-N 0 0 416.524 2.363 50 30 HEEARN C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002912856 558779740 /nfs/dbraw/zinc/77/97/40/558779740.db2.gz UWZRZVCQBAMMGM-UHFFFAOYSA-N 0 0 420.487 2.210 50 30 HEEARN CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO ZINC000000580328 558828021 /nfs/dbraw/zinc/82/80/21/558828021.db2.gz YKPYIPVDTNNYCN-INIZCTEOSA-N 0 0 423.516 2.264 50 30 investigational HEEARN C[C@@H](NC(=O)c1ccccc1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000033021708 558837063 /nfs/dbraw/zinc/83/70/63/558837063.db2.gz ZGMTYXFOTAPCML-MRXNPFEDSA-N 0 0 416.485 2.193 50 30 HEEARN C#CCN1CCN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CC=C)CC1 ZINC000072312917 558838033 /nfs/dbraw/zinc/83/80/33/558838033.db2.gz FYYARXABPQUHEH-UHFFFAOYSA-N 0 0 416.934 2.105 50 30 HEEARN CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1 ZINC000013624620 558848203 /nfs/dbraw/zinc/84/82/03/558848203.db2.gz WFTGVFWURAASPN-UHFFFAOYSA-N 0 0 421.501 2.265 50 30 HEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000023106794 559010251 /nfs/dbraw/zinc/01/02/51/559010251.db2.gz SNXPLOSHDUWSAB-INIZCTEOSA-N 0 0 418.906 2.401 50 30 HEEARN C[C@@H]1CN(C2=C(Cl)C(=O)C(N3C[C@@H](C)O[C@@H](C)C3)=C(Cl)C2=O)C[C@@H](C)O1 ZINC000100090132 559129822 /nfs/dbraw/zinc/12/98/22/559129822.db2.gz JLFWXWMIHWGSCL-KKOKHZNYSA-N 0 0 403.306 2.257 50 30 HEEARN O=C1CN(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692243 559186366 /nfs/dbraw/zinc/18/63/66/559186366.db2.gz PJOWHBWUVIKUTR-IBUCALKDSA-N 0 0 403.398 2.206 50 30 HEEARN CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccccc2C#N)c1=O ZINC000004906894 559201981 /nfs/dbraw/zinc/20/19/81/559201981.db2.gz CFCWSPRURXSNDO-UHFFFAOYSA-N 0 0 404.470 2.390 50 30 HEEARN Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000011906467 559266733 /nfs/dbraw/zinc/26/67/33/559266733.db2.gz FZKXRBKCVOTOQU-UHFFFAOYSA-N 0 0 419.484 2.042 50 30 HEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(\C)Cl)cc1 ZINC000005197633 559292032 /nfs/dbraw/zinc/29/20/32/559292032.db2.gz BDDNCRVEJRQCHM-XKPLIGQOSA-N 0 0 416.869 2.031 50 30 HEEARN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC(C)(C)O[C@H]3O[C@H]2[C@@H]2COC(C)(C)O2)cc1 ZINC000008295251 560208131 /nfs/dbraw/zinc/20/81/31/560208131.db2.gz FOVFLADZRUACHW-ZOFXXKQRSA-N 0 0 414.476 2.097 50 30 biogenic,in-vitro HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005323572 560564801 /nfs/dbraw/zinc/56/48/01/560564801.db2.gz KLPLRHOHCVEVGV-PDXPXHEVSA-N 0 0 409.316 2.241 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000005322572 560568380 /nfs/dbraw/zinc/56/83/80/560568380.db2.gz MLIRYUCBHVFGJI-SFWGKQECSA-N 0 0 409.316 2.241 50 30 HEEARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)c1 ZINC000005392619 560583019 /nfs/dbraw/zinc/58/30/19/560583019.db2.gz SQHRNDNYJWDOKI-UHFFFAOYSA-N 0 0 413.499 2.087 50 30 HEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005440629 560587649 /nfs/dbraw/zinc/58/76/49/560587649.db2.gz SPTLSWGCVONJKD-BPNFLLTHSA-N 0 0 410.561 2.381 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000005544673 560607507 /nfs/dbraw/zinc/60/75/07/560607507.db2.gz ZBAGMJIUQMLNQC-FQEVSTJZSA-N 0 0 423.469 2.001 50 30 HEEARN CN(C)C(=O)COc1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000017835129 560729110 /nfs/dbraw/zinc/72/91/10/560729110.db2.gz YFGRPGCNSREJRO-UHFFFAOYSA-N 0 0 409.442 2.257 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100874594 560761432 /nfs/dbraw/zinc/76/14/32/560761432.db2.gz NDWWFWVKQYXFBV-ZPHPHTNESA-N 0 0 418.456 2.186 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100874657 560761472 /nfs/dbraw/zinc/76/14/72/560761472.db2.gz LBJFXBDZZOCUFF-ICFOKQHNSA-N 0 0 424.485 2.247 50 30 HEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Cl)cc1 ZINC000100875506 560761651 /nfs/dbraw/zinc/76/16/51/560761651.db2.gz SOCBKPNYWMXBHS-JZJYNLBNSA-N 0 0 405.888 2.378 50 30 HEEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccc(F)cc2)c1=N ZINC000101062788 560768924 /nfs/dbraw/zinc/76/89/24/560768924.db2.gz SPZFEJPJQZMTNT-UHFFFAOYSA-N 0 0 403.417 2.232 50 30 HEEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000101094188 560784680 /nfs/dbraw/zinc/78/46/80/560784680.db2.gz OLDDNPVCUXGNBD-QQUYBBDPSA-N 0 0 423.469 2.375 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000102544594 560814608 /nfs/dbraw/zinc/81/46/08/560814608.db2.gz XTGCYMYKDHMXTG-UYTDBDHRSA-N 0 0 418.427 2.087 50 30 HEEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000102611682 560818070 /nfs/dbraw/zinc/81/80/70/560818070.db2.gz KLPLRHOHCVEVGV-AAGTZJIKSA-N 0 0 409.316 2.241 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102741812 560823618 /nfs/dbraw/zinc/82/36/18/560823618.db2.gz KYYHIZXAKMDWGC-LFVOPCPISA-N 0 0 403.442 2.449 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)o1 ZINC000102891524 560833116 /nfs/dbraw/zinc/83/31/16/560833116.db2.gz NIPSMKJHVPTSQT-LFVOPCPISA-N 0 0 411.458 2.127 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000104235775 560849889 /nfs/dbraw/zinc/84/98/89/560849889.db2.gz YFZIWIOKUQTTJK-YDJIHCHBSA-N 0 0 407.470 2.226 50 30 HEEARN COc1ccc(CCN2C[C@@H](C(=O)N[C@H](C#N)Cc3ccccc3)CC2=O)cc1OC ZINC000095393751 568604406 /nfs/dbraw/zinc/60/44/06/568604406.db2.gz PZRXPDYGOVXPKD-PMACEKPBSA-N 0 0 421.497 2.346 50 30 HEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1CCN(C(=O)c2ccoc2)CC1 ZINC000025093885 568749614 /nfs/dbraw/zinc/74/96/14/568749614.db2.gz QKOAOTJWNOUTBF-UHFFFAOYSA-N 0 0 420.473 2.164 50 30 HEEARN CC1(C)Cc2c(C#N)c(SCC(=O)N3CCCC3)nc(N3CCOCC3)c2CO1 ZINC000021790688 568753035 /nfs/dbraw/zinc/75/30/35/568753035.db2.gz GRJMJRYJQUWNSS-UHFFFAOYSA-N 0 0 416.547 2.356 50 30 HEEARN C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO ZINC000253665303 568755641 /nfs/dbraw/zinc/75/56/41/568755641.db2.gz NBMKJKDGKREAPL-KXFWWNHDSA-N 0 0 408.922 2.165 50 30 investigational HEEARN O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000082055802 568819117 /nfs/dbraw/zinc/81/91/17/568819117.db2.gz ZNAYDWWOCBEVSG-UHFFFAOYSA-N 0 0 415.515 2.354 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000254742363 568825461 /nfs/dbraw/zinc/82/54/61/568825461.db2.gz VZQPOTAEJBPHBL-UHFFFAOYSA-N 0 0 402.458 2.236 50 30 HEEARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1 ZINC000005943581 568831486 /nfs/dbraw/zinc/83/14/86/568831486.db2.gz QQZTWUOQMVUKKK-AWEZNQCLSA-N 0 0 415.471 2.301 50 30 HEEARN CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1 ZINC000005951119 568831976 /nfs/dbraw/zinc/83/19/76/568831976.db2.gz GLJNIANGQHLYLP-UHFFFAOYSA-N 0 0 406.416 2.111 50 30 HEEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2 ZINC000006017543 568835296 /nfs/dbraw/zinc/83/52/96/568835296.db2.gz FNOCUFZAVZCGEZ-UHFFFAOYSA-N 0 0 402.501 2.210 50 30 HEEARN CCOc1ccc(NCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C ZINC000029933466 568852350 /nfs/dbraw/zinc/85/23/50/568852350.db2.gz MSQQDGWLWFNFAM-UHFFFAOYSA-N 0 0 402.476 2.258 50 30 HEEARN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12c1ccccc1NC2=O ZINC000003663008 568866990 /nfs/dbraw/zinc/86/69/90/568866990.db2.gz DMCZPXKWVAASEF-QFIPXVFZSA-N 0 0 412.442 2.422 50 30 HEEARN C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)CC1 ZINC000058055486 568881340 /nfs/dbraw/zinc/88/13/40/568881340.db2.gz GNIHNFIQFUDWML-KDURUIRLSA-N 0 0 417.575 2.134 50 30 HEEARN COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1 ZINC000003670016 568923686 /nfs/dbraw/zinc/92/36/86/568923686.db2.gz HWENCVNKCICZPZ-UHFFFAOYSA-N 0 0 415.514 2.354 50 30 HEEARN N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1=O ZINC000031757935 568930213 /nfs/dbraw/zinc/93/02/13/568930213.db2.gz LGENQEKJAAWFQR-UHFFFAOYSA-N 0 0 404.386 2.330 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000004017126 568933719 /nfs/dbraw/zinc/93/37/19/568933719.db2.gz CJYSJSCPRCQBKR-OAHLLOKOSA-N 0 0 410.430 2.193 50 30 HEEARN Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1 ZINC000012768630 568950109 /nfs/dbraw/zinc/95/01/09/568950109.db2.gz YXUIWYMBVCPDQW-UHFFFAOYSA-N 0 0 413.481 2.371 50 30 HEEARN COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(OC)c1 ZINC000012774809 568953743 /nfs/dbraw/zinc/95/37/43/568953743.db2.gz WOXMCSKXVBHJMN-UHFFFAOYSA-N 0 0 403.460 2.427 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)cc1 ZINC000004291669 568959798 /nfs/dbraw/zinc/95/97/98/568959798.db2.gz FTLUXTSFUIONOJ-OAHLLOKOSA-N 0 0 401.850 2.298 50 30 HEEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC ZINC000004295033 568963581 /nfs/dbraw/zinc/96/35/81/568963581.db2.gz WGPBULALSGYWRC-UHFFFAOYSA-N 0 0 424.910 2.468 50 30 HEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O ZINC000012793666 568969378 /nfs/dbraw/zinc/96/93/78/568969378.db2.gz ZGYUAAYQQDJNEY-GOSISDBHSA-N 0 0 406.280 2.417 50 30 HEEARN CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c1 ZINC000008186452 568980499 /nfs/dbraw/zinc/98/04/99/568980499.db2.gz DVDXISAMIUFSPM-HNNXBMFYSA-N 0 0 415.471 2.087 50 30 HEEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000002277149 569007105 /nfs/dbraw/zinc/00/71/05/569007105.db2.gz KJQQEAYLXXPOEH-KAMYIIQDSA-N 0 0 416.528 2.448 50 30 HEEARN N=C(Nc1ccc(S(N)(=O)=O)cc1)S[C@@H]1SC(=O)N(c2ccccc2)C1=O ZINC000006133845 569014173 /nfs/dbraw/zinc/01/41/73/569014173.db2.gz RCYQIVOHNPRPLU-CQSZACIVSA-N 0 0 422.513 2.240 50 30 HEEARN Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000089522714 569063860 /nfs/dbraw/zinc/06/38/60/569063860.db2.gz BPEXFKANJSAAPR-KRWDZBQOSA-N 0 0 401.492 2.196 50 30 HEEARN C=CCn1c(=O)c(N2CCN(C(=O)c3cc(F)ccc3F)CC2)nc2cccnc21 ZINC000064579103 569068219 /nfs/dbraw/zinc/06/82/19/569068219.db2.gz KQVBQOKCQNLFLL-UHFFFAOYSA-N 0 0 411.412 2.218 50 30 HEEARN CC1CCC(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000006739075 569105764 /nfs/dbraw/zinc/10/57/64/569105764.db2.gz VJNQLEKDGGHFRL-BLMDWJLWSA-N 0 0 407.561 2.485 50 30 HEEARN O=C(Cc1cn2ccsc2n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 ZINC000036385385 569160060 /nfs/dbraw/zinc/16/00/60/569160060.db2.gz RTOHBXWOJOVGOW-UHFFFAOYSA-N 0 0 403.489 2.048 50 30 HEEARN C=CCOc1ccc(CN(C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000006979061 569192587 /nfs/dbraw/zinc/19/25/87/569192587.db2.gz JQZXIRUDNGOPQD-UHFFFAOYSA-N 0 0 414.506 2.215 50 30 HEEARN Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000007025423 569201570 /nfs/dbraw/zinc/20/15/70/569201570.db2.gz IVMRITZPIQYJIO-UHFFFAOYSA-N 0 0 415.519 2.431 50 30 HEEARN CCOC(=O)CCCOc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000071282738 569252512 /nfs/dbraw/zinc/25/25/12/569252512.db2.gz PPQOWEJYOUIBDU-UHFFFAOYSA-N 0 0 403.479 2.363 50 30 HEEARN COc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000014069626 569258464 /nfs/dbraw/zinc/25/84/64/569258464.db2.gz DYTWIPZGJOZKHA-UHFFFAOYSA-N 0 0 407.474 2.275 50 30 HEEARN CCOc1ccc(-n2c3nc4ccc(C)cn4c(=O)c3cc(C#N)c2=O)c([N+](=O)[O-])c1 ZINC000016752167 569262332 /nfs/dbraw/zinc/26/23/32/569262332.db2.gz DGMGCFUJWMVZLB-UHFFFAOYSA-N 0 0 417.381 2.486 50 30 HEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1 ZINC000017178624 569276366 /nfs/dbraw/zinc/27/63/66/569276366.db2.gz ZOELAEZHRCUWEY-LJQANCHMSA-N 0 0 412.877 2.340 50 30 HEEARN O=C(C=C1NCCN1CCN1CCNC1=CC(=O)c1ccccc1)c1ccccc1 ZINC000252478418 569288859 /nfs/dbraw/zinc/28/88/59/569288859.db2.gz ALYSWIOCBWGAJB-QFFDILLMSA-N 0 0 402.498 2.245 50 30 HEEARN Clc1cccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000252612278 569300564 /nfs/dbraw/zinc/30/05/64/569300564.db2.gz IRNNKSHJPOOKCO-UHFFFAOYSA-N 0 0 402.886 2.249 50 30 HEEARN O=C(CNC(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F)NCC(F)(F)F ZINC000195551510 569312131 /nfs/dbraw/zinc/31/21/31/569312131.db2.gz VLOLYKDGEIFVSE-UHFFFAOYSA-N 0 0 412.265 2.439 50 30 HEEARN COCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000002253852 569326132 /nfs/dbraw/zinc/32/61/32/569326132.db2.gz AALIUFIJNBFZJZ-DHRITJCHSA-N 0 0 418.457 2.434 50 30 HEEARN Cn1c(N=NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000008655028 571098895 /nfs/dbraw/zinc/09/88/95/571098895.db2.gz VPUPAWAPHRAYNK-UFFVCSGVSA-N 0 0 412.837 2.174 50 30 HEEARN CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1 ZINC000008694002 571102298 /nfs/dbraw/zinc/10/22/98/571102298.db2.gz SSBNUOVRVQQJPC-UHFFFAOYSA-N 0 0 409.533 2.471 50 30 HEEARN CCOC(=O)c1ccc(C#N)c(SCC2=C(C(=O)OCC)[C@@H](CC)NC(=O)N2)n1 ZINC000040040123 571142251 /nfs/dbraw/zinc/14/22/51/571142251.db2.gz PQDLHBZRTQQVCN-GFCCVEGCSA-N 0 0 418.475 2.131 50 30 HEEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000040141092 571192277 /nfs/dbraw/zinc/19/22/77/571192277.db2.gz LNHMENXWRNSKBQ-UHFFFAOYSA-N 0 0 418.457 2.469 50 30 HEEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCCN(CC)C(=O)OC(C)(C)C)c1 ZINC000069420965 571227972 /nfs/dbraw/zinc/22/79/72/571227972.db2.gz VSBZASQLBFQVGS-UHFFFAOYSA-N 0 0 411.524 2.138 50 30 HEEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000002067500 571308246 /nfs/dbraw/zinc/30/82/46/571308246.db2.gz HIXLVIYUNWRYIL-UEKAYLGTSA-N 0 0 424.465 2.328 50 30 HEEARN CC(C)CCN1c2nc(N)c3c(N)nc(N4C[C@@H](C)O[C@@H](C)C4)c(C#N)c3c2CC1=O ZINC000012531213 132361999 /nfs/dbraw/zinc/36/19/99/132361999.db2.gz XTUVNUYVUCDLJQ-BETUJISGSA-N 0 0 423.521 2.215 50 30 HEEARN C#CCOC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC ZINC000036103759 518312458 /nfs/dbraw/zinc/31/24/58/518312458.db2.gz STCXMSKWYDWSTC-LJQANCHMSA-N 0 0 413.470 2.445 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)c1ccccc1 ZINC000038194585 518455402 /nfs/dbraw/zinc/45/54/02/518455402.db2.gz FTNOYXMQEWBDEU-QFEZKATASA-N 0 0 420.448 2.457 50 30 HEEARN C=C(C)CN(CC)C(=O)COC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O ZINC000032666198 518592498 /nfs/dbraw/zinc/59/24/98/518592498.db2.gz DKMJLGHTDZBJIE-UHFFFAOYSA-N 0 0 421.538 2.481 50 30 HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c21 ZINC000065132933 518836791 /nfs/dbraw/zinc/83/67/91/518836791.db2.gz WYORWKRPVCBWDJ-UHFFFAOYSA-N 0 0 404.879 2.469 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCC(c4ccccc4)=N3)cc2C1=O ZINC000006904848 518850938 /nfs/dbraw/zinc/85/09/38/518850938.db2.gz WCHLVUCKWWUNOB-UHFFFAOYSA-N 0 0 417.421 2.262 50 30 HEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12c1ccccc1N(CC=C)C2=O ZINC000001812928 518975375 /nfs/dbraw/zinc/97/53/75/518975375.db2.gz BTULHOGIVFOYGA-QHCPKHFHSA-N 0 0 424.453 2.224 50 30 HEEARN C=CCOC(=O)c1sc(NC(=O)CN2CCO[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000022130716 518979865 /nfs/dbraw/zinc/97/98/65/518979865.db2.gz JIXIDEBBJPPUSR-LBPRGKRZSA-N 0 0 410.492 2.235 50 30 HEEARN C=CCOC[C@@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036157096 518984713 /nfs/dbraw/zinc/98/47/13/518984713.db2.gz QNPDANXDLKVSPY-HNNXBMFYSA-N 0 0 421.563 2.265 50 30 HEEARN CC(C)C(=O)N1CCC(=NO[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012527552 519454181 /nfs/dbraw/zinc/45/41/81/519454181.db2.gz YGPQKYGQFFNYKC-SFHVURJKSA-N 0 0 400.523 2.375 50 30 HEEARN CC(C)Cn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCOCC1 ZINC000039982458 519489298 /nfs/dbraw/zinc/48/92/98/519489298.db2.gz JULYMVHLSOAIJP-KXBFYZLASA-N 0 0 408.572 2.306 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C ZINC000021181640 519807659 /nfs/dbraw/zinc/80/76/59/519807659.db2.gz CQCNCRPMFLOOKM-HNAYVOBHSA-N 0 0 401.492 2.474 50 30 HEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccco2)cc1 ZINC000009013544 520877955 /nfs/dbraw/zinc/87/79/55/520877955.db2.gz FYLLXNGAZRDKQN-SFHVURJKSA-N 0 0 401.415 2.266 50 30 HEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000031973760 522077202 /nfs/dbraw/zinc/07/72/02/522077202.db2.gz GUHORTKLMDHPQL-HKOYGPOVSA-N 0 0 419.466 2.278 50 30 HEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000032575622 523181045 /nfs/dbraw/zinc/18/10/45/523181045.db2.gz RADJGKMLUKVFSX-MTJSOVHGSA-N 0 0 416.459 2.415 50 30 HEEARN COc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1 ZINC000032682225 523777470 /nfs/dbraw/zinc/77/74/70/523777470.db2.gz YDMUHDKJWQYEOW-QGZVFWFLSA-N 0 0 422.466 2.454 50 30 HEEARN COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1OC ZINC000035362833 523911557 /nfs/dbraw/zinc/91/15/57/523911557.db2.gz LIGYPEYBZMHVDZ-UHFFFAOYSA-N 0 0 417.487 2.356 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000006786735 525213169 /nfs/dbraw/zinc/21/31/69/525213169.db2.gz AUFHGJNRHIOYET-LFVOPCPISA-N 0 0 412.442 2.042 50 30 HEEARN N#CC1(NC(=O)CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CCCC1 ZINC000032825526 526433987 /nfs/dbraw/zinc/43/39/87/526433987.db2.gz IHXWQJMZGPUJHE-UHFFFAOYSA-N 0 0 408.424 2.416 50 30 HEEARN N#CC1(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)CCCCC1 ZINC000009157889 526436875 /nfs/dbraw/zinc/43/68/75/526436875.db2.gz JZSNSIVNJLFXQV-UHFFFAOYSA-N 0 0 408.549 2.301 50 30 HEEARN N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000025425361 526441890 /nfs/dbraw/zinc/44/18/90/526441890.db2.gz ZDOIMHJYAOZSRG-UHFFFAOYSA-N 0 0 406.442 2.225 50 30 HEEARN N#Cc1ccc(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c(F)c1 ZINC000032860311 526629721 /nfs/dbraw/zinc/62/97/21/526629721.db2.gz XDVOBPAXVYKYIR-KRWDZBQOSA-N 0 0 413.430 2.354 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1 ZINC000102709202 526956667 /nfs/dbraw/zinc/95/66/67/526956667.db2.gz XFYWVAIIRSHTMB-BGKQMMJVSA-N 0 0 419.480 2.063 50 30 HEEARN O=S(=O)(N=C1NCN(C2CCCCC2)CN1)c1ccc(Br)cc1 ZINC000030874575 527205045 /nfs/dbraw/zinc/20/50/45/527205045.db2.gz XYEMUOIYNDMZQX-UHFFFAOYSA-N 0 0 401.330 2.236 50 30 HEEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002251056 557331352 /nfs/dbraw/zinc/33/13/52/557331352.db2.gz DYTGPNDYDRKHRT-ZXGJNYTGSA-N 0 0 415.457 2.353 50 30 HEEARN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O ZINC000002571371 557357526 /nfs/dbraw/zinc/35/75/26/557357526.db2.gz CPJXMXQYRHNIFU-HNNXBMFYSA-N 0 0 401.419 2.211 50 30 HEEARN CCC[NH+]1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 ZINC000003954923 557503654 /nfs/dbraw/zinc/50/36/54/557503654.db2.gz LLCRBOWRJOUJAE-UHFFFAOYSA-N 0 0 411.550 2.291 50 30 investigational HEEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000004820139 557602460 /nfs/dbraw/zinc/60/24/60/557602460.db2.gz MXDAFBRUBMLKLI-IBGZPJMESA-N 0 0 412.442 2.199 50 30 HEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1)c1ccccc1 ZINC000005026757 557627200 /nfs/dbraw/zinc/62/72/00/557627200.db2.gz VBKRGDHUNLPVBC-MFKUBSTISA-N 0 0 418.457 2.338 50 30 HEEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009014491 557819357 /nfs/dbraw/zinc/81/93/57/557819357.db2.gz XYYJUPATKMBGDL-GOSISDBHSA-N 0 0 401.415 2.266 50 30 HEEARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022807709 557825240 /nfs/dbraw/zinc/82/52/40/557825240.db2.gz UCQDPMABDKJKAB-SFHVURJKSA-N 0 0 417.513 2.440 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000013553088 558539834 /nfs/dbraw/zinc/53/98/34/558539834.db2.gz VYIKRUGGNLLWTA-HXUWFJFHSA-N 0 0 407.470 2.382 50 30 HEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(OC)cc2OC)cc1 ZINC000017090586 558819096 /nfs/dbraw/zinc/81/90/96/558819096.db2.gz WJHXEDRPQXXMEU-MTJSOVHGSA-N 0 0 416.459 2.415 50 30 HEEARN COc1ccc(OC)c([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 ZINC000018122459 558831625 /nfs/dbraw/zinc/83/16/25/558831625.db2.gz HGTWGSSANFBQEO-MRXNPFEDSA-N 0 0 417.421 2.256 50 30 HEEARN Cc1nn(C)c2ncc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)cc12 ZINC000033023152 558839378 /nfs/dbraw/zinc/83/93/78/558839378.db2.gz ANUFPMWIXFRANK-UHFFFAOYSA-N 0 0 414.473 2.279 50 30 HEEARN O=C(CSc1ncnc2c1cnn2-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000004601732 558842402 /nfs/dbraw/zinc/84/24/02/558842402.db2.gz LAPCXENJAVMUJE-LBPRGKRZSA-N 0 0 403.489 2.051 50 30 HEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCOCC1 ZINC000023106791 559010334 /nfs/dbraw/zinc/01/03/34/559010334.db2.gz SNXPLOSHDUWSAB-MRXNPFEDSA-N 0 0 418.906 2.401 50 30 HEEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1 ZINC000004812527 559069577 /nfs/dbraw/zinc/06/95/77/559069577.db2.gz HEBPKYOFHYECGM-GOSISDBHSA-N 0 0 400.486 2.305 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1 ZINC000004813253 559069610 /nfs/dbraw/zinc/06/96/10/559069610.db2.gz NUNJRGDYETWMRC-YDZHTSKRSA-N 0 0 402.458 2.236 50 30 HEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011450345 559076622 /nfs/dbraw/zinc/07/66/22/559076622.db2.gz LBFGXRGHKFXZBJ-AWEZNQCLSA-N 0 0 419.528 2.357 50 30 HEEARN N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)cc1 ZINC000023437958 559174329 /nfs/dbraw/zinc/17/43/29/559174329.db2.gz QTBDQCKZHOLNKK-LJQANCHMSA-N 0 0 406.461 2.395 50 30 HEEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000011905651 559266512 /nfs/dbraw/zinc/26/65/12/559266512.db2.gz DSEXICRDMQXUBT-SSDVNMTOSA-N 0 0 422.445 2.254 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)[C@@H]1CCCO1 ZINC000005267448 560554047 /nfs/dbraw/zinc/55/40/47/560554047.db2.gz IQCBCHUIIAGUEU-TYUDHVIVSA-N 0 0 414.936 2.116 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000005322574 560568383 /nfs/dbraw/zinc/56/83/83/560568383.db2.gz MLIRYUCBHVFGJI-IJWOGYJESA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccc(CCn2c(N=NC3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005461706 560591811 /nfs/dbraw/zinc/59/18/11/560591811.db2.gz VURDQIBBVCAVAT-UHFFFAOYSA-N 0 0 410.478 2.407 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2C1=O ZINC000005569788 560627641 /nfs/dbraw/zinc/62/76/41/560627641.db2.gz OJCACNQZFWOFKA-UHFFFAOYSA-N 0 0 404.422 2.210 50 30 HEEARN COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000017822048 560728887 /nfs/dbraw/zinc/72/88/87/560728887.db2.gz TWXQTDCSGUPYIW-WXVFVKJXSA-N 0 0 413.455 2.431 50 30 HEEARN COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N ZINC000206806188 560748567 /nfs/dbraw/zinc/74/85/67/560748567.db2.gz SWSGSLWNGVCDJY-ZBFHGGJFSA-N 0 0 404.419 2.081 50 30 HEEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100875920 560761744 /nfs/dbraw/zinc/76/17/44/560761744.db2.gz JXLXUVMUTRVGIC-FCQUAONHSA-N 0 0 419.462 2.458 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000018204046 560784061 /nfs/dbraw/zinc/78/40/61/560784061.db2.gz RIGUPDWDEJNTGJ-LJQANCHMSA-N 0 0 412.442 2.286 50 30 HEEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccccn3)CC2)c1 ZINC000102633598 560818667 /nfs/dbraw/zinc/81/86/67/560818667.db2.gz VMBLGQYVAUSZAG-IBGZPJMESA-N 0 0 409.490 2.358 50 30 HEEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccccn3)CC2)c1 ZINC000102633603 560818671 /nfs/dbraw/zinc/81/86/71/560818671.db2.gz VMBLGQYVAUSZAG-LJQANCHMSA-N 0 0 409.490 2.358 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102743475 560823820 /nfs/dbraw/zinc/82/38/20/560823820.db2.gz LDPLDJGXBGAFOD-WOOAAIBNSA-N 0 0 412.490 2.409 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102878715 560833561 /nfs/dbraw/zinc/83/35/61/560833561.db2.gz JTRZRXSXYGFEEV-MRJHHRETSA-N 0 0 422.481 2.449 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102896874 560834807 /nfs/dbraw/zinc/83/48/07/560834807.db2.gz DZMSAVSLTNPYBJ-IBOXJLQUSA-N 0 0 418.427 2.087 50 30 HEEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(SC3=NCNN3)C(=O)c3ccccc32)cc1 ZINC000221773991 560844212 /nfs/dbraw/zinc/84/42/12/560844212.db2.gz ULQIDCFUIFVARB-XQNSMLJCSA-N 0 0 412.496 2.408 50 30 HEEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000103742505 560844457 /nfs/dbraw/zinc/84/44/57/560844457.db2.gz OIHRYGIABMIGAG-GDNBJRDFSA-N 0 0 402.384 2.486 50 30 HEEARN Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)c1 ZINC000046134158 568429848 /nfs/dbraw/zinc/42/98/48/568429848.db2.gz JRTDDZONWHVDNJ-UHFFFAOYSA-N 0 0 410.474 2.254 50 30 HEEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)c1 ZINC000046134774 568430089 /nfs/dbraw/zinc/43/00/89/568430089.db2.gz AAZAWVKZUPMUBR-UHFFFAOYSA-N 0 0 400.454 2.364 50 30 HEEARN COC(=O)Cc1cc(=O)[nH]c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000005117429 568437561 /nfs/dbraw/zinc/43/75/61/568437561.db2.gz MCVPSPODHKNCRS-GZTJUZNOSA-N 0 0 413.499 2.458 50 30 HEEARN COc1ccc(OC)c([C@@H](C)NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c1 ZINC000049602784 568452533 /nfs/dbraw/zinc/45/25/33/568452533.db2.gz XPZWUMOXNLQGGK-CQSZACIVSA-N 0 0 402.472 2.368 50 30 HEEARN COc1ccc(S(=O)(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1 ZINC000000694700 568462320 /nfs/dbraw/zinc/46/23/20/568462320.db2.gz CUKNZICBUXLDTE-UHFFFAOYSA-N 0 0 413.249 2.499 50 30 HEEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCOCC2)c1CCN1CCOCC1 ZINC000020431972 568606724 /nfs/dbraw/zinc/60/67/24/568606724.db2.gz KWJOJQVAUAZFNS-UHFFFAOYSA-N 0 0 405.502 2.379 50 30 HEEARN CCn1c(SCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)nnc1-c1ccncc1 ZINC000095460191 568620036 /nfs/dbraw/zinc/62/00/36/568620036.db2.gz FDALVZWYKBKSNM-QGZVFWFLSA-N 0 0 413.551 2.144 50 30 HEEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCCCC1 ZINC000012421109 568720634 /nfs/dbraw/zinc/72/06/34/568720634.db2.gz YIBNAUXGSHYGKP-UHFFFAOYSA-N 0 0 402.476 2.224 50 30 HEEARN N#Cc1cccc(NC(=O)Cn2nc3c4cc(-c5ccccc5)nn4ccn3c2=O)c1 ZINC000096322455 568730325 /nfs/dbraw/zinc/73/03/25/568730325.db2.gz QPOSXFAILQZQEE-UHFFFAOYSA-N 0 0 409.409 2.321 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 ZINC000005785989 568733406 /nfs/dbraw/zinc/73/34/06/568733406.db2.gz KOFVGOBTYJNQHU-YWZLYKJASA-N 0 0 405.882 2.286 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C ZINC000252347077 568751967 /nfs/dbraw/zinc/75/19/67/568751967.db2.gz SYWHXTATXSMDSB-YUSFRPNYSA-N 0 0 422.493 2.445 50 30 HEEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000002479594 568774098 /nfs/dbraw/zinc/77/40/98/568774098.db2.gz OVXNRXZYSPZSDW-LCMORSEMSA-N 0 0 422.537 2.486 50 30 HEEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000005813030 568779653 /nfs/dbraw/zinc/77/96/53/568779653.db2.gz OTAVANUKJZMPTG-ZDUSSCGKSA-N 0 0 409.398 2.129 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C ZINC000257349986 568817742 /nfs/dbraw/zinc/81/77/42/568817742.db2.gz TWTQAUNDMFWPEE-KEHCRPFTSA-N 0 0 406.519 2.385 50 30 HEEARN Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)o1 ZINC000227154628 568828201 /nfs/dbraw/zinc/82/82/01/568828201.db2.gz BXTPYOJCSQPIRP-UHFFFAOYSA-N 0 0 411.281 2.128 50 30 HEEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000005885014 568828246 /nfs/dbraw/zinc/82/82/46/568828246.db2.gz GACFSRMLTPOMNA-WOOAAIBNSA-N 0 0 414.433 2.481 50 30 HEEARN C=CCNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OCC)c(OCC)cc3c2=O)cc1 ZINC000002952393 568829546 /nfs/dbraw/zinc/82/95/46/568829546.db2.gz ZIDBYUIWWUYZIN-UHFFFAOYSA-N 0 0 423.469 2.451 50 30 HEEARN CO/N=C/c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004049816 568880352 /nfs/dbraw/zinc/88/03/52/568880352.db2.gz LSQOOZLDXMHVHS-XSFVSMFZSA-N 0 0 418.475 2.394 50 30 HEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC ZINC000001261519 568909332 /nfs/dbraw/zinc/90/93/32/568909332.db2.gz IDZBBSQBMUIUBG-QFIPXVFZSA-N 0 0 412.442 2.058 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1 ZINC000217854443 568916465 /nfs/dbraw/zinc/91/64/65/568916465.db2.gz CBZWEOUWMJSAGL-OAHLLOKOSA-N 0 0 410.459 2.042 50 30 HEEARN CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1C ZINC000058505945 568922256 /nfs/dbraw/zinc/92/22/56/568922256.db2.gz PWGXFGOUWXIYMZ-QFIPXVFZSA-N 0 0 422.441 2.330 50 30 HEEARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@H](c1ccc(C#N)cc1)SCC(=O)N2 ZINC000031809782 568932296 /nfs/dbraw/zinc/93/22/96/568932296.db2.gz XVHBGKGDPYFRMV-MRXNPFEDSA-N 0 0 402.443 2.493 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004082357 568939209 /nfs/dbraw/zinc/93/92/09/568939209.db2.gz IABSYWJWIJHHAI-DCCLSMNISA-N 0 0 404.503 2.352 50 30 biogenic HEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(Cl)c1 ZINC000004291687 568959835 /nfs/dbraw/zinc/95/98/35/568959835.db2.gz DBQBIWPNSKUITJ-HNNXBMFYSA-N 0 0 401.850 2.298 50 30 HEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000013942637 569001236 /nfs/dbraw/zinc/00/12/36/569001236.db2.gz OKSUDTLKDPDEFC-UHFFFAOYSA-N 0 0 403.508 2.036 50 30 HEEARN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(C(C)=O)CC1)C2 ZINC000014543125 569002949 /nfs/dbraw/zinc/00/29/49/569002949.db2.gz ZGRYCBBLKTWCRX-IBGZPJMESA-N 0 0 413.566 2.107 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2C1=O ZINC000015198219 569004601 /nfs/dbraw/zinc/00/46/01/569004601.db2.gz YZTKYQPJCZLUHL-ZDUSSCGKSA-N 0 0 412.467 2.363 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1 ZINC000016559683 569005374 /nfs/dbraw/zinc/00/53/74/569005374.db2.gz YJZQBRONGJUOPP-UHFFFAOYSA-N 0 0 414.483 2.391 50 30 HEEARN N=C(Nc1ccc(S(N)(=O)=O)cc1)S[C@H]1SC(=O)N(c2ccccc2)C1=O ZINC000006133844 569014178 /nfs/dbraw/zinc/01/41/78/569014178.db2.gz RCYQIVOHNPRPLU-AWEZNQCLSA-N 0 0 422.513 2.240 50 30 HEEARN N#Cc1ccc(NC(=O)Cn2nc3c(N4CCCC4)nc4ccccc4n3c2=O)cc1 ZINC000035425526 569036527 /nfs/dbraw/zinc/03/65/27/569036527.db2.gz NJCIQEGCQRCMPJ-UHFFFAOYSA-N 0 0 413.441 2.155 50 30 HEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(N(C)C)cc1 ZINC000169299483 569039053 /nfs/dbraw/zinc/03/90/53/569039053.db2.gz XMTUKCOKLQMUHG-URFJDIBFSA-N 0 0 415.486 2.251 50 30 HEEARN CSCC[C@@H](C(=O)ONC(=N)c1cccs1)N1C(=O)c2ccccc2C1=O ZINC000253411481 569051416 /nfs/dbraw/zinc/05/14/16/569051416.db2.gz OQOVMMNXWANFQB-ZDUSSCGKSA-N 0 0 403.485 2.330 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)[C@H]1CCCO1 ZINC000245326150 569055944 /nfs/dbraw/zinc/05/59/44/569055944.db2.gz JMYXXHYELQOIDT-UZAQASBGSA-N 0 0 414.936 2.116 50 30 HEEARN C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253527892 569058303 /nfs/dbraw/zinc/05/83/03/569058303.db2.gz PGQOWJBTWKJAQR-RFZIYGANSA-N 0 0 419.518 2.159 50 30 biogenic HEEARN N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)cs1)CCC2 ZINC000016651181 569062664 /nfs/dbraw/zinc/06/26/64/569062664.db2.gz YTGIFYCYORKCJL-UHFFFAOYSA-N 0 0 423.541 2.443 50 30 HEEARN C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)CC ZINC000036005765 569075947 /nfs/dbraw/zinc/07/59/47/569075947.db2.gz LGRQNKDTSYTPJY-UHFFFAOYSA-N 0 0 415.538 2.290 50 30 HEEARN CCN(CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659765 569083871 /nfs/dbraw/zinc/08/38/71/569083871.db2.gz RLYRUBBDTUORIQ-SKOAFDGASA-N 0 0 406.533 2.048 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCc1ccccc1 ZINC000006739124 569105790 /nfs/dbraw/zinc/10/57/90/569105790.db2.gz NLPYTMBOGARXGH-ROUUACIJSA-N 0 0 415.540 2.035 50 30 HEEARN COc1ccc(-c2nc(C)cc3nn(CC(=O)Nc4ccc(C#N)cc4)c(=O)n32)cc1 ZINC000065196502 569194721 /nfs/dbraw/zinc/19/47/21/569194721.db2.gz GCGPMZCBJQKPRY-UHFFFAOYSA-N 0 0 414.425 2.385 50 30 HEEARN COC(=O)CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257347334 569363839 /nfs/dbraw/zinc/36/38/39/569363839.db2.gz FFSFZLHBUKCKED-QYPOCVHKSA-N 0 0 400.471 2.337 50 30 HEEARN CO/N=C/Cc1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl ZINC000012950126 569405114 /nfs/dbraw/zinc/40/51/14/569405114.db2.gz YICDITHPXZPREB-SOWFKZHZSA-N 0 0 414.775 2.469 50 30 HEEARN Cc1nn(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)c(C#N)c1C ZINC000013006492 569406267 /nfs/dbraw/zinc/40/62/67/569406267.db2.gz OWQAKGAMZUBQOK-UHFFFAOYSA-N 0 0 408.458 2.089 50 30 HEEARN Cc1nc2c(n1CCO)CC[C@H](NC(=O)CCCn1nnc(-c3ccccc3)n1)C2 ZINC000328591674 569415163 /nfs/dbraw/zinc/41/51/63/569415163.db2.gz LTNCVHCLHMGXAK-KRWDZBQOSA-N 0 0 409.494 2.132 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)[C@H](COC)Cc2ccccc2)cc1 ZINC000078972236 569422665 /nfs/dbraw/zinc/42/26/65/569422665.db2.gz ALKRNRFOODNOCY-FQEVSTJZSA-N 0 0 414.527 2.318 50 30 HEEARN N#Cc1ccnc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 ZINC000299784984 571049668 /nfs/dbraw/zinc/04/96/68/571049668.db2.gz LOUBYHAZNUWVMP-QFIPXVFZSA-N 0 0 424.476 2.363 50 30 HEEARN CCOC(=O)c1ccc(C#N)c(SCC2=C(C(=O)OCC)[C@H](CC)NC(=O)N2)n1 ZINC000040040124 571142296 /nfs/dbraw/zinc/14/22/96/571142296.db2.gz PQDLHBZRTQQVCN-LBPRGKRZSA-N 0 0 418.475 2.131 50 30 HEEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000009243812 571241015 /nfs/dbraw/zinc/24/10/15/571241015.db2.gz WEBFNEUHFTYPDQ-FMBJTNBESA-N 0 0 424.544 2.495 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000009375298 571252639 /nfs/dbraw/zinc/25/26/39/571252639.db2.gz DNDACKKEGLGIOZ-MRXNPFEDSA-N 0 0 413.342 2.074 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000009375299 571252654 /nfs/dbraw/zinc/25/26/54/571252654.db2.gz DNDACKKEGLGIOZ-INIZCTEOSA-N 0 0 413.342 2.074 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccco2)N2NN=NC2=N1 ZINC000010232381 571297386 /nfs/dbraw/zinc/29/73/86/571297386.db2.gz JEOSATZUVHFSMB-MRXNPFEDSA-N 0 0 411.374 2.205 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4cccnc43)CC2)cc1 ZINC000010453079 571303156 /nfs/dbraw/zinc/30/31/56/571303156.db2.gz QTJOIPWYRKCIMG-UHFFFAOYSA-N 0 0 406.467 2.253 50 30 HEEARN N#Cc1cccc(C(=O)N2CCC3(CC2)C[C@@H](CC(=O)N2CCOCC2)CCO3)c1 ZINC000581785128 1078764847 /nfs/dbraw/zinc/76/48/47/1078764847.db2.gz FGCZGQDTSLAJMQ-GOSISDBHSA-N 0 0 411.502 2.209 50 30 HEEARN Cc1c(C#N)c(=O)n(C)c(N2C[C@H](C)O[C@@H](C)C2)c1/C=C1\SC(=S)N(C)C1=O ZINC000005053377 132299657 /nfs/dbraw/zinc/29/96/57/132299657.db2.gz RHAYCDSEXSEREG-RVCWJPEXSA-N 0 0 418.544 2.010 50 30 HEEARN N#Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 ZINC000007645346 132325347 /nfs/dbraw/zinc/32/53/47/132325347.db2.gz JOYOANACZGGOSY-UHFFFAOYSA-N 0 0 422.485 2.249 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000010546976 518288246 /nfs/dbraw/zinc/28/82/46/518288246.db2.gz SLTVOXZWZRBEIZ-QGZVFWFLSA-N 0 0 422.510 2.494 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1 ZINC000026080060 518288283 /nfs/dbraw/zinc/28/82/83/518288283.db2.gz FGXRHUZVYGIKCP-UHFFFAOYSA-N 0 0 412.389 2.427 50 30 HEEARN CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000023076650 518478125 /nfs/dbraw/zinc/47/81/25/518478125.db2.gz ZSMQFPNMVAYGCB-UHFFFAOYSA-N 0 0 424.523 2.262 50 30 HEEARN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000020445296 518550952 /nfs/dbraw/zinc/55/09/52/518550952.db2.gz LYGJBNOKCOTLAU-XJMNHYTNSA-N 0 0 410.517 2.105 50 30 HEEARN C=CCN(C(=O)CCCc1nc(-c2cccc(OC)c2)no1)[C@@H]1CCS(=O)(=O)C1 ZINC000055252990 518730718 /nfs/dbraw/zinc/73/07/18/518730718.db2.gz NFDBWMBSNKBAOM-MRXNPFEDSA-N 0 0 419.503 2.270 50 30 HEEARN C=CCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000021487125 518949603 /nfs/dbraw/zinc/94/96/03/518949603.db2.gz QZAQMYVXMDUHLS-UHFFFAOYSA-N 0 0 408.527 2.114 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1OC(F)F ZINC000028466712 518972337 /nfs/dbraw/zinc/97/23/37/518972337.db2.gz CMHBGABFJZBQCZ-ZDUSSCGKSA-N 0 0 405.357 2.225 50 30 HEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000239433311 518975523 /nfs/dbraw/zinc/97/55/23/518975523.db2.gz XMTUKCOKLQMUHG-SRYPRDQNSA-N 0 0 415.486 2.251 50 30 HEEARN C=CCOC(=O)c1sc2[nH]c(CN3CCC(C(=O)OCC)CC3)nc(=O)c2c1C ZINC000036204265 518980966 /nfs/dbraw/zinc/98/09/66/518980966.db2.gz AWUXFGYOHKMPAK-UHFFFAOYSA-N 0 0 419.503 2.411 50 30 HEEARN CCCCOc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000015658621 520892611 /nfs/dbraw/zinc/89/26/11/520892611.db2.gz IGJJWTZEISPSLN-UHFFFAOYSA-N 0 0 418.431 2.408 50 30 HEEARN CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 ZINC000100636657 521122015 /nfs/dbraw/zinc/12/20/15/521122015.db2.gz CQCWBOJXKAAHNV-UHFFFAOYSA-N 0 0 417.937 2.383 50 30 HEEARN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000245324842 523820644 /nfs/dbraw/zinc/82/06/44/523820644.db2.gz AIRUWYNQFSVULX-XHIJEIFJSA-N 0 0 410.517 2.105 50 30 HEEARN COc1ccccc1NC(=O)C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158013 524632931 /nfs/dbraw/zinc/63/29/31/524632931.db2.gz HVNGRNMTOFXNOD-HNNXBMFYSA-N 0 0 403.460 2.340 50 30 HEEARN COc1ccc(OC)c(CNC(=NS(C)(=O)=O)Nc2ccc(OC)c(OC)c2)c1 ZINC000033116411 524825928 /nfs/dbraw/zinc/82/59/28/524825928.db2.gz SVNHDGILJMXAMA-UHFFFAOYSA-N 0 0 423.491 2.238 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000102650571 525944745 /nfs/dbraw/zinc/94/47/45/525944745.db2.gz DJINHFQVLWSMNF-YDJIHCHBSA-N 0 0 407.470 2.144 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000033619514 525966615 /nfs/dbraw/zinc/96/66/15/525966615.db2.gz GRQMYHMTYSLZSE-MSXFZWOLSA-N 0 0 420.448 2.376 50 30 HEEARN N#CCc1ccc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 ZINC000040050626 526486452 /nfs/dbraw/zinc/48/64/52/526486452.db2.gz WZMNYOMEVLODNS-GOSISDBHSA-N 0 0 419.416 2.227 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(NCC(C)C)s3)CC2)o1 ZINC000031917524 526633818 /nfs/dbraw/zinc/63/38/18/526633818.db2.gz XZLZELXIMFIXRZ-UHFFFAOYSA-N 0 0 421.552 2.215 50 30 HEEARN N#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000031598028 526648877 /nfs/dbraw/zinc/64/88/77/526648877.db2.gz JKRZOCRLCPGVCO-UHFFFAOYSA-N 0 0 412.515 2.034 50 30 HEEARN COC(=O)c1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000902667 557115002 /nfs/dbraw/zinc/11/50/02/557115002.db2.gz QUNJVLSEWUVDNQ-HNNXBMFYSA-N 0 0 415.405 2.025 50 30 biogenic HEEARN CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O ZINC000001640083 557277984 /nfs/dbraw/zinc/27/79/84/557277984.db2.gz CPJXMXQYRHNIFU-OAHLLOKOSA-N 0 0 401.419 2.211 50 30 HEEARN O=c1[nH]c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c54)C3=O)cc2o1 ZINC000002865666 557411910 /nfs/dbraw/zinc/41/19/10/557411910.db2.gz XHYXYNZQIMXUCK-UHFFFAOYSA-N 0 0 410.363 2.191 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000008744250 557804270 /nfs/dbraw/zinc/80/42/70/557804270.db2.gz VYRDSZODRDBCBL-SELCWUDQSA-N 0 0 413.499 2.287 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1 ZINC000019973927 558317121 /nfs/dbraw/zinc/31/71/21/558317121.db2.gz GNJIPCMTJTTYDE-LJQANCHMSA-N 0 0 412.442 2.199 50 30 HEEARN O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCOCC1 ZINC000020390216 558359027 /nfs/dbraw/zinc/35/90/27/558359027.db2.gz QKAQDEPRCUFLIO-NKFKGCMQSA-N 0 0 413.478 2.153 50 30 HEEARN COC(=O)c1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004384810 558482577 /nfs/dbraw/zinc/48/25/77/558482577.db2.gz SFFYZWYONGVLKO-CQSZACIVSA-N 0 0 400.394 2.304 50 30 HEEARN Cn1c2nc(SCCCCC#N)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000004386102 558484109 /nfs/dbraw/zinc/48/41/09/558484109.db2.gz WVDCLQQIFYDJDR-UHFFFAOYSA-N 0 0 401.467 2.407 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1 ZINC000019564090 558924037 /nfs/dbraw/zinc/92/40/37/558924037.db2.gz GIYQLRHFRACIHC-FQEVSTJZSA-N 0 0 423.469 2.001 50 30 HEEARN Cn1c2nc(SCCC#N)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000004632451 558944967 /nfs/dbraw/zinc/94/49/67/558944967.db2.gz WUHLFIDUDYJYFB-UHFFFAOYSA-N 0 0 407.858 2.280 50 30 HEEARN COCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000033272270 559033652 /nfs/dbraw/zinc/03/36/52/559033652.db2.gz USCQPNFTYCHRQE-HXUWFJFHSA-N 0 0 420.469 2.178 50 30 HEEARN CC(C)c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000004754929 559051266 /nfs/dbraw/zinc/05/12/66/559051266.db2.gz CIOCDFJIOUOZAU-PXLXIMEGSA-N 0 0 411.510 2.114 50 30 HEEARN O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(I)cc1 ZINC000004770250 559055742 /nfs/dbraw/zinc/05/57/42/559055742.db2.gz OIPGZKSAPQUXTO-GZTJUZNOSA-N 0 0 412.187 2.370 50 30 HEEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000006237308 559111642 /nfs/dbraw/zinc/11/16/42/559111642.db2.gz DEQYDXIOZKOTRX-XNTDXEJSSA-N 0 0 411.483 2.082 50 30 HEEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O ZINC000014095155 559149863 /nfs/dbraw/zinc/14/98/63/559149863.db2.gz WNZUVANKFINEAL-QHCPKHFHSA-N 0 0 416.437 2.335 50 30 HEEARN COc1cc(C)cc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1O ZINC000023408761 559173899 /nfs/dbraw/zinc/17/38/99/559173899.db2.gz IPRFHBUSVNDEHQ-UHFFFAOYSA-N 0 0 401.488 2.087 50 30 HEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(OC)cc2OC)n(C)c1=O ZINC000004911976 559203627 /nfs/dbraw/zinc/20/36/27/559203627.db2.gz JKUVUMWTQOPCCF-UHFFFAOYSA-N 0 0 409.446 2.040 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000005026500 559230371 /nfs/dbraw/zinc/23/03/71/559230371.db2.gz GRQMYHMTYSLZSE-WYMPLXKRSA-N 0 0 420.448 2.376 50 30 HEEARN C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O ZINC000005060191 559239147 /nfs/dbraw/zinc/23/91/47/559239147.db2.gz HBYDIJJKVXGKJO-UHFFFAOYSA-N 0 0 414.487 2.081 50 30 HEEARN O=C(c1ccccc1)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1 ZINC000100610365 559242125 /nfs/dbraw/zinc/24/21/25/559242125.db2.gz IYKPNDMBTZHXDS-UHFFFAOYSA-N 0 0 421.497 2.227 50 30 HEEARN COc1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000011907270 559266837 /nfs/dbraw/zinc/26/68/37/559266837.db2.gz BAVLZAIMQZQNIN-LXXYJFLHSA-N 0 0 412.533 2.351 50 30 HEEARN Cc1ccc(NC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1Cl ZINC000206607706 560585346 /nfs/dbraw/zinc/58/53/46/560585346.db2.gz NPPBMZFUAWEOCO-UHFFFAOYSA-N 0 0 412.881 2.281 50 30 HEEARN Cc1cc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000018039238 560773458 /nfs/dbraw/zinc/77/34/58/560773458.db2.gz OWXPDTKMKDXLTJ-UHFFFAOYSA-N 0 0 422.510 2.355 50 30 HEEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cc(Br)ccc1O ZINC000018199489 560783690 /nfs/dbraw/zinc/78/36/90/560783690.db2.gz HWRXXUHZVPCQGZ-GFCCVEGCSA-N 0 0 404.220 2.096 50 30 HEEARN C=CCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000101101511 560786056 /nfs/dbraw/zinc/78/60/56/560786056.db2.gz GJHDEJUGSUTDFV-UHFFFAOYSA-N 0 0 403.417 2.384 50 30 HEEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314497 560791545 /nfs/dbraw/zinc/79/15/45/560791545.db2.gz OGIDRBSEXLGHBH-OXLCNLPBSA-N 0 0 409.316 2.241 50 30 HEEARN CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C#N)cc4)N4CCCN4[C@@H]3C2=O)cc1 ZINC000101483061 560795864 /nfs/dbraw/zinc/79/58/64/560795864.db2.gz IKRWXNOKULEUCE-ACRUOGEOSA-N 0 0 402.454 2.493 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1 ZINC000102707810 560820749 /nfs/dbraw/zinc/82/07/49/560820749.db2.gz XFYWVAIIRSHTMB-JTFANYASSA-N 0 0 419.480 2.063 50 30 HEEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102884667 560834132 /nfs/dbraw/zinc/83/41/32/560834132.db2.gz YMOYQKUDMKQERU-GROYHEBESA-N 0 0 403.456 2.187 50 30 HEEARN COc1ccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccnc3)cc2)nn1 ZINC000103550780 560843072 /nfs/dbraw/zinc/84/30/72/560843072.db2.gz APSFWAZKVPQVLD-BENRWUELSA-N 0 0 411.443 2.490 50 30 HEEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000104223872 560849908 /nfs/dbraw/zinc/84/99/08/560849908.db2.gz VBWVUJLJTVSGHB-GROYHEBESA-N 0 0 402.472 2.403 50 30 HEEARN CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O ZINC000105315145 560870525 /nfs/dbraw/zinc/87/05/25/560870525.db2.gz DGWIJMWFTDFEFR-DCMBPLCVSA-N 0 0 406.479 2.180 50 30 HEEARN COC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2 ZINC000000818765 568496737 /nfs/dbraw/zinc/49/67/37/568496737.db2.gz PVBVETUIOYGSQI-KRWDZBQOSA-N 0 0 415.442 2.339 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccncc1 ZINC000020219566 568594949 /nfs/dbraw/zinc/59/49/49/568594949.db2.gz LMDTYSHKZVLQDJ-HXUWFJFHSA-N 0 0 407.470 2.382 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c([O-])c1 ZINC000020309827 568598393 /nfs/dbraw/zinc/59/83/93/568598393.db2.gz FVLYBZOUFBIIJE-LJQANCHMSA-N 0 0 411.458 2.326 50 30 HEEARN Cn1c(=O)c(C#N)c(NCCc2csc(-c3ccccc3Cl)n2)n(C)c1=O ZINC000095442240 568611046 /nfs/dbraw/zinc/61/10/46/568611046.db2.gz SYZMQXTYHHANPN-UHFFFAOYSA-N 0 0 401.879 2.387 50 30 HEEARN N#CCC(=O)NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C1=O ZINC000095470772 568626185 /nfs/dbraw/zinc/62/61/85/568626185.db2.gz RWOUFDVQQPQJLU-UHFFFAOYSA-N 0 0 403.148 2.051 50 30 HEEARN CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCCC2 ZINC000020622111 568638340 /nfs/dbraw/zinc/63/83/40/568638340.db2.gz XIEMEBNKMXHSQB-UHFFFAOYSA-N 0 0 423.561 2.302 50 30 HEEARN N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc43)CC2)c1 ZINC000021116807 568669105 /nfs/dbraw/zinc/66/91/05/568669105.db2.gz YITMNKPBLYGWOI-UHFFFAOYSA-N 0 0 411.443 2.134 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 ZINC000005785986 568733342 /nfs/dbraw/zinc/73/33/42/568733342.db2.gz KOFVGOBTYJNQHU-QRWLVFNGSA-N 0 0 405.882 2.286 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C ZINC000254019883 568755929 /nfs/dbraw/zinc/75/59/29/568755929.db2.gz ZOCUOMKMBMEYQV-MCHRFJOXSA-N 0 0 420.477 2.221 50 30 HEEARN Cc1cc(N2CCN(C(=O)N3CCOCC3)CC2)n2c3ccccc3nc2c1C#N ZINC000025251968 568761507 /nfs/dbraw/zinc/76/15/07/568761507.db2.gz JSKLWHGWMARFKU-UHFFFAOYSA-N 0 0 404.474 2.242 50 30 HEEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NC1CCCCC1 ZINC000005813097 568794887 /nfs/dbraw/zinc/79/48/87/568794887.db2.gz GJKZMHCEWWXXNB-CYBMUJFWSA-N 0 0 400.435 2.243 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000257349987 568817720 /nfs/dbraw/zinc/81/77/20/568817720.db2.gz TWTQAUNDMFWPEE-KKUBKWCTSA-N 0 0 406.519 2.385 50 30 HEEARN COCCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)SC1=S ZINC000015227223 568820748 /nfs/dbraw/zinc/82/07/48/568820748.db2.gz WIPKLRXPCVQWBA-RACMRDOMSA-N 0 0 408.505 2.007 50 30 HEEARN C[C@H](Sc1nnc(-c2cccs2)n1CC(N)=O)C(=O)Nc1ccccc1C#N ZINC000029628294 568827971 /nfs/dbraw/zinc/82/79/71/568827971.db2.gz MVQPJFIABCRYQL-NSHDSACASA-N 0 0 412.500 2.483 50 30 HEEARN CC(C)n1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000254760305 568828678 /nfs/dbraw/zinc/82/86/78/568828678.db2.gz WDYBNTDXFUFGOY-UHFFFAOYSA-N 0 0 419.283 2.223 50 30 HEEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2CC[S@@](=O)C[C@H]2C)c1C#N ZINC000230157649 568853027 /nfs/dbraw/zinc/85/30/27/568853027.db2.gz GBFSFWDZBMOWOY-DBDZUICISA-N 0 0 402.495 2.496 50 30 HEEARN COc1ccc(NC(=O)C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)cc1 ZINC000334157915 568862724 /nfs/dbraw/zinc/86/27/24/568862724.db2.gz DVNSLHIUGFXEKP-MRXNPFEDSA-N 0 0 403.460 2.340 50 30 HEEARN O=C(N=C1C=CC(C(=O)N=c2[nH]c3ccccc3[nH]2)=CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158263 568862943 /nfs/dbraw/zinc/86/29/43/568862943.db2.gz CEBVAKJXUKBLLK-CQSZACIVSA-N 0 0 413.459 2.208 50 30 HEEARN CCN(CC)c1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000003237739 568865809 /nfs/dbraw/zinc/86/58/09/568865809.db2.gz LMEGYSUUSCVBCB-UHFFFAOYSA-N 0 0 404.474 2.266 50 30 HEEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1sccc1C#N ZINC000003362315 568888317 /nfs/dbraw/zinc/88/83/17/568888317.db2.gz FEYWIUWGSDGSIB-INIZCTEOSA-N 0 0 421.500 2.105 50 30 HEEARN N#Cc1ccccc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003523816 568912445 /nfs/dbraw/zinc/91/24/45/568912445.db2.gz DLIPORYWQXGPTF-UHFFFAOYSA-N 0 0 404.419 2.075 50 30 HEEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@H](CO)C3)nc2c1=O ZINC000072411263 568920489 /nfs/dbraw/zinc/92/04/89/568920489.db2.gz CXVCPXQBUTXEHX-INIZCTEOSA-N 0 0 410.474 2.403 50 30 HEEARN C=CCNC(=O)C1=NO[C@@H](CNC(=O)c2c(C)onc2-c2ccccc2Cl)C1 ZINC000004073651 568937881 /nfs/dbraw/zinc/93/78/81/568937881.db2.gz SLJGLAUYNRRNKU-GFCCVEGCSA-N 0 0 402.838 2.480 50 30 HEEARN C=CCn1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1 ZINC000012713194 568996184 /nfs/dbraw/zinc/99/61/84/568996184.db2.gz NAXCYYHXTVXBPJ-FQEVSTJZSA-N 0 0 406.494 2.346 50 30 HEEARN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O ZINC000013880789 569000919 /nfs/dbraw/zinc/00/09/19/569000919.db2.gz OZWDIEGBBPWIEA-BOPFTXTBSA-N 0 0 415.496 2.411 50 30 HEEARN C=CCC(O)(CC=C)CNC(=O)c1ccccc1OC1CCN(C(=O)COC)CC1 ZINC000014952144 569004148 /nfs/dbraw/zinc/00/41/48/569004148.db2.gz OOYHSEYKFIDWCO-UHFFFAOYSA-N 0 0 416.518 2.316 50 30 HEEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000006160438 569015517 /nfs/dbraw/zinc/01/55/17/569015517.db2.gz BBHMKCCOCKYZNC-NHFXJNLRSA-N 0 0 408.454 2.441 50 30 HEEARN N#Cc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl ZINC000016050847 569028371 /nfs/dbraw/zinc/02/83/71/569028371.db2.gz HMQDFRMIABOUEO-GJZGRUSLSA-N 0 0 417.849 2.259 50 30 HEEARN COC(=O)Cn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000006305287 569038584 /nfs/dbraw/zinc/03/85/84/569038584.db2.gz ZXUJQSKCXDNXNB-ATJXCDBQSA-N 0 0 408.439 2.447 50 30 HEEARN COCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S ZINC000006417557 569046985 /nfs/dbraw/zinc/04/69/85/569046985.db2.gz IBHVEVFPYPAQNT-XNTDXEJSSA-N 0 0 418.544 2.013 50 30 HEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(SC)cc1 ZINC000006580034 569066882 /nfs/dbraw/zinc/06/68/82/569066882.db2.gz XWYLQNAQGRRTBG-MRXNPFEDSA-N 0 0 413.499 2.469 50 30 HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(F)ccc3Cl)c(=O)c21 ZINC000065132985 569182920 /nfs/dbraw/zinc/18/29/20/569182920.db2.gz IFWSOSKWWOFMBC-UHFFFAOYSA-N 0 0 408.842 2.299 50 30 HEEARN CC[C@@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000013555822 569256054 /nfs/dbraw/zinc/25/60/54/569256054.db2.gz AIRUWYNQFSVULX-LSKJCDIDSA-N 0 0 410.517 2.105 50 30 HEEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000252608318 569297790 /nfs/dbraw/zinc/29/77/90/569297790.db2.gz HIXLVIYUNWRYIL-PZGAVUASSA-N 0 0 424.465 2.328 50 30 HEEARN CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000253530463 569382586 /nfs/dbraw/zinc/38/25/86/569382586.db2.gz HDEDWNHZBWFQCB-PSQPFDPUSA-N 0 0 404.503 2.352 50 30 biogenic HEEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nn2cncn2)C(C)C)c1 ZINC000328591896 569415167 /nfs/dbraw/zinc/41/51/67/569415167.db2.gz PSPRDGBFPOZVPY-MRXNPFEDSA-N 0 0 422.511 2.058 50 30 HEEARN C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1 ZINC000328592628 569415424 /nfs/dbraw/zinc/41/54/24/569415424.db2.gz QEAFEYWQQZOWNC-ZFWWWQNUSA-N 0 0 411.524 2.162 50 30 HEEARN Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO ZINC000067301058 571073952 /nfs/dbraw/zinc/07/39/52/571073952.db2.gz CEVAZDBBQCGKMM-UHFFFAOYSA-N 0 0 406.417 2.403 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H]3C=CS(=O)(=O)C3)c(=O)oc2c1 ZINC000008764463 571114715 /nfs/dbraw/zinc/11/47/15/571114715.db2.gz LHSOQFFPBMABIS-HNNXBMFYSA-N 0 0 417.483 2.416 50 30 biogenic HEEARN CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000008974919 571197815 /nfs/dbraw/zinc/19/78/15/571197815.db2.gz JRDZHZLBVCSWHI-IVMUMDBHSA-N 0 0 424.544 2.495 50 30 HEEARN CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000008974918 571197875 /nfs/dbraw/zinc/19/78/75/571197875.db2.gz JRDZHZLBVCSWHI-JQQZHOSQSA-N 0 0 424.544 2.495 50 30 HEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000245309455 571223989 /nfs/dbraw/zinc/22/39/89/571223989.db2.gz DBYOIXJDEDKIPS-WEMPKCCASA-N 0 0 402.443 2.193 50 30 HEEARN N#Cc1c(=O)n(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)n2c1CCCCC2 ZINC000009366035 571251961 /nfs/dbraw/zinc/25/19/61/571251961.db2.gz IOYLAOCMOPOKPW-UHFFFAOYSA-N 0 0 420.513 2.089 50 30 HEEARN CN(S(=O)(=O)c1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009490889 571262727 /nfs/dbraw/zinc/26/27/27/571262727.db2.gz CBVVOIFCXSVVFA-UHFFFAOYSA-N 0 0 415.836 2.129 50 30 HEEARN C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009861515 571288830 /nfs/dbraw/zinc/28/88/30/571288830.db2.gz HOVHQSDGYHDHOO-CZUORRHYSA-N 0 0 400.435 2.100 50 30 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CCOC(=O)C(C(=O)OCC)=C(N)NN=Cc1ccc(OCc2ccccc2)cc1 ZINC000004653750 558869177 /nfs/dbraw/zinc/86/91/77/558869177.db2.gz VENJYADGATYGDP-ZVHZXABRSA-N 0 0 411.458 2.486 50 30 HEEARN N#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21 ZINC000004676493 558889230 /nfs/dbraw/zinc/88/92/30/558889230.db2.gz LFDZOTZYKOFHFP-GZTJUZNOSA-N 0 0 410.455 2.060 50 30 HEEARN N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000023186631 559031939 /nfs/dbraw/zinc/03/19/39/559031939.db2.gz WIVFLMUYEMLXQT-UHFFFAOYSA-N 0 0 402.414 2.365 50 30 HEEARN C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1sccc1C#N ZINC000014199642 559156297 /nfs/dbraw/zinc/15/62/97/559156297.db2.gz PPGRFTKDXUIXGB-MRVPVSSYSA-N 0 0 413.864 2.105 50 30 HEEARN O=C1CN(/N=C/c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692252 559186227 /nfs/dbraw/zinc/18/62/27/559186227.db2.gz YXUHJRBUYFGZEI-IBUCALKDSA-N 0 0 403.398 2.206 50 30 HEEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1cc([N+](=O)[O-])ccc1Br ZINC000100426039 559200020 /nfs/dbraw/zinc/20/00/20/559200020.db2.gz YWUKMLLHEDOAOG-CPNJWEJPSA-N 0 0 403.196 2.444 50 30 HEEARN C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1[C@H]1COc2ccccc2O1 ZINC000004936651 559211854 /nfs/dbraw/zinc/21/18/54/559211854.db2.gz WZPSDMZKQZLMPM-OAHLLOKOSA-N 0 0 417.491 2.305 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)c1ccccc1 ZINC000005025180 559230114 /nfs/dbraw/zinc/23/01/14/559230114.db2.gz FTNOYXMQEWBDEU-AFUMVMLFSA-N 0 0 420.448 2.457 50 30 HEEARN CC1(C)CC(=O)C([N+](=O)[O-])=C(N2CCN(C3=C([N+](=O)[O-])C(=O)CC(C)(C)C3)CC2)C1 ZINC000100669826 559251363 /nfs/dbraw/zinc/25/13/63/559251363.db2.gz SBDUYQSZZGUNFX-UHFFFAOYSA-N 0 0 420.466 2.359 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000011907185 559266839 /nfs/dbraw/zinc/26/68/39/559266839.db2.gz KLPLRHOHCVEVGV-FPYSRQLISA-N 0 0 409.316 2.241 50 30 HEEARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C#N)cc1 ZINC000011919232 559268431 /nfs/dbraw/zinc/26/84/31/559268431.db2.gz QSLRIBBAVWYBSG-OAHLLOKOSA-N 0 0 406.442 2.159 50 30 HEEARN C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005204916 560539004 /nfs/dbraw/zinc/53/90/04/560539004.db2.gz LDKZUVYESXOJFQ-BCHHYXHLSA-N 0 0 400.909 2.002 50 30 HEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000005307803 560563614 /nfs/dbraw/zinc/56/36/14/560563614.db2.gz VKNBCNVQIYOKIY-QAEZCTJWSA-N 0 0 418.924 2.369 50 30 HEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000206605744 560585008 /nfs/dbraw/zinc/58/50/08/560585008.db2.gz FESUNKUWQOLRRF-UHFFFAOYSA-N 0 0 409.874 2.336 50 30 HEEARN C=CCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000005441458 560587614 /nfs/dbraw/zinc/58/76/14/560587614.db2.gz IIEIEWNISXOGLL-UHFFFAOYSA-N 0 0 401.488 2.138 50 30 HEEARN COc1ccc(CCNC(=O)CC2S/C(=N\CCC(C)C)NC2=O)cc1OC ZINC000007140945 560634987 /nfs/dbraw/zinc/63/49/87/560634987.db2.gz IFBKFALOOUMOSG-KRWDZBQOSA-N 0 0 407.536 2.386 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(N(C)C)cc1 ZINC000100874850 560761567 /nfs/dbraw/zinc/76/15/67/560761567.db2.gz BQDOCZYZVSOBDM-VZCXRCSSSA-N 0 0 416.528 2.343 50 30 HEEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCOC(C)C)c1=N ZINC000101161551 560787258 /nfs/dbraw/zinc/78/72/58/560787258.db2.gz ABHTWVHSWUVDKM-UHFFFAOYSA-N 0 0 409.490 2.168 50 30 HEEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314493 560791554 /nfs/dbraw/zinc/79/15/54/560791554.db2.gz OGIDRBSEXLGHBH-AAGTZJIKSA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC ZINC000102486947 560811945 /nfs/dbraw/zinc/81/19/45/560811945.db2.gz YVMYQBJEHXINQZ-YDJIHCHBSA-N 0 0 424.453 2.262 50 30 HEEARN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000102570700 560816597 /nfs/dbraw/zinc/81/65/97/560816597.db2.gz AIRUWYNQFSVULX-FXWGAUBHSA-N 0 0 410.517 2.105 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000102738219 560824687 /nfs/dbraw/zinc/82/46/87/560824687.db2.gz SPONDNTYMHPFLX-SELCWUDQSA-N 0 0 409.446 2.338 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102892797 560833074 /nfs/dbraw/zinc/83/30/74/560833074.db2.gz FSRMTKSJLXUGJR-IBOXJLQUSA-N 0 0 418.427 2.087 50 30 HEEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(C)c2)NCCN2CCOCC2)c1 ZINC000046134468 568429912 /nfs/dbraw/zinc/42/99/12/568429912.db2.gz PLIZLVIQXJHQTJ-UHFFFAOYSA-N 0 0 424.501 2.312 50 30 HEEARN Cc1cc(C)n2nc(CCCNC(=O)[C@@H](C)NC(=O)c3ccccc3)c(C#N)c2n1 ZINC000047993957 568431708 /nfs/dbraw/zinc/43/17/08/568431708.db2.gz SYQLPTQGWCDULU-MRXNPFEDSA-N 0 0 404.474 2.085 50 30 HEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCOCC2)nc1 ZINC000024917005 568483916 /nfs/dbraw/zinc/48/39/16/568483916.db2.gz BJYIJEDAFALNPU-UHFFFAOYSA-N 0 0 405.462 2.021 50 30 HEEARN COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc(OC)c1OC ZINC000019933098 568585998 /nfs/dbraw/zinc/58/59/98/568585998.db2.gz PIXCVSAZRPPPDM-UHFFFAOYSA-N 0 0 409.427 2.451 50 30 HEEARN CC(=O)Nc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000020059156 568586878 /nfs/dbraw/zinc/58/68/78/568586878.db2.gz QFGUKUVYQMCHQG-INIZCTEOSA-N 0 0 414.421 2.197 50 30 HEEARN C(#CCN1CCN(Cc2ccc3c(c2)OCO3)CC1)COc1ccc2c(c1)OCO2 ZINC000020219278 568594892 /nfs/dbraw/zinc/59/48/92/568594892.db2.gz QWEGXFCUXGIWGC-UHFFFAOYSA-N 0 0 408.454 2.344 50 30 HEEARN COc1ccc(CCN2C[C@@H](C(=O)N[C@@H](C#N)Cc3ccccc3)CC2=O)cc1OC ZINC000095393753 568604408 /nfs/dbraw/zinc/60/44/08/568604408.db2.gz PZRXPDYGOVXPKD-VQTJNVASSA-N 0 0 421.497 2.346 50 30 HEEARN Cn1c2cn(-c3cccc(C#N)c3)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000020443309 568608121 /nfs/dbraw/zinc/60/81/21/568608121.db2.gz WUZHPVOPWVWUNW-UHFFFAOYSA-N 0 0 401.382 2.475 50 30 HEEARN CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1 ZINC000020609793 568636692 /nfs/dbraw/zinc/63/66/92/568636692.db2.gz JDADABNDMOLKDD-CPFFRADYSA-N 0 0 406.523 2.286 50 30 biogenic HEEARN N#Cc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000096099489 568690380 /nfs/dbraw/zinc/69/03/80/568690380.db2.gz WUZROILSBAVFAP-UHFFFAOYSA-N 0 0 408.476 2.324 50 30 HEEARN Cc1oc2ncn(CCCN3CCOCC3)c(=O)c2c1C(=O)Nc1ccc(C#N)cc1 ZINC000096134216 568702090 /nfs/dbraw/zinc/70/20/90/568702090.db2.gz MXZYNNHQCDNNGI-UHFFFAOYSA-N 0 0 421.457 2.144 50 30 HEEARN N#Cc1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CCC2 ZINC000000944846 568754417 /nfs/dbraw/zinc/75/44/17/568754417.db2.gz PAJDJBSHKRBIAQ-UHFFFAOYSA-N 0 0 417.512 2.382 50 30 HEEARN CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc(-c3cccnc3)c(C#N)c(=O)n12 ZINC000001016935 568762912 /nfs/dbraw/zinc/76/29/12/568762912.db2.gz GOMCKFJEEZGFPQ-UHFFFAOYSA-N 0 0 400.398 2.299 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]21C ZINC000256547595 568775525 /nfs/dbraw/zinc/77/55/25/568775525.db2.gz DBNHODAAFAHQNY-BAUGIOLMSA-N 0 0 400.471 2.289 50 30 HEEARN Cc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)NO)cc1 ZINC000004270219 568823233 /nfs/dbraw/zinc/82/32/33/568823233.db2.gz PCZUXLGWCQPEEQ-UHFFFAOYSA-N 0 0 403.489 2.165 50 30 HEEARN C=CCn1c(SCc2nnc(-c3ccco3)o2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012569525 568861370 /nfs/dbraw/zinc/86/13/70/568861370.db2.gz OIBGSLTWGQJISG-NSHDSACASA-N 0 0 407.477 2.302 50 30 HEEARN NC1=C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)CN1NC(=O)c1ccco1 ZINC000003213613 568862162 /nfs/dbraw/zinc/86/21/62/568862162.db2.gz DWNDJELRQBVAMC-UHFFFAOYSA-N 0 0 411.399 2.168 50 30 HEEARN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000004039812 568879990 /nfs/dbraw/zinc/87/99/90/568879990.db2.gz FIRWVKCMAHZNJB-LJQANCHMSA-N 0 0 419.485 2.486 50 30 HEEARN CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)COc1ccccc1C#N ZINC000058147973 568891741 /nfs/dbraw/zinc/89/17/41/568891741.db2.gz SWGPGXMVVRHOJR-UHFFFAOYSA-N 0 0 401.488 2.330 50 30 HEEARN N#CCCN(C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1 ZINC000003403792 568896955 /nfs/dbraw/zinc/89/69/55/568896955.db2.gz LSMQYOWLEHKCKT-UHFFFAOYSA-N 0 0 421.862 2.091 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1 ZINC000003412202 568898352 /nfs/dbraw/zinc/89/83/52/568898352.db2.gz UDDSVARALOPGEA-UHFFFAOYSA-N 0 0 421.881 2.426 50 30 HEEARN CCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c1C ZINC000003417508 568899268 /nfs/dbraw/zinc/89/92/68/568899268.db2.gz DZLMUXQUAGHPBT-UHFFFAOYSA-N 0 0 408.414 2.399 50 30 HEEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000012684991 568908355 /nfs/dbraw/zinc/90/83/55/568908355.db2.gz VGZPUDOZHSTULM-UHFFFAOYSA-N 0 0 419.890 2.124 50 30 HEEARN CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1C ZINC000058505943 568922261 /nfs/dbraw/zinc/92/22/61/568922261.db2.gz PWGXFGOUWXIYMZ-JOCHJYFZSA-N 0 0 422.441 2.330 50 30 HEEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000058168202 568928405 /nfs/dbraw/zinc/92/84/05/568928405.db2.gz QCHZQWMTXXQTLL-IBGZPJMESA-N 0 0 412.467 2.182 50 30 HEEARN Cn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(C3CC3)nc2n(C)c1=O ZINC000004266185 568956260 /nfs/dbraw/zinc/95/62/60/568956260.db2.gz UBHQMQKPHIDJRH-UHFFFAOYSA-N 0 0 415.450 2.424 50 30 HEEARN CC(C)=NOC1(ON=C(C)C)NC(=N)[C@@]2(C#N)[C@]1(C#N)[C@]21c2cc(C)ccc2NC1=O ZINC000015023791 568961831 /nfs/dbraw/zinc/96/18/31/568961831.db2.gz RWNJFOWOBIJSQK-ZCNNSNEGSA-N 0 0 419.445 2.278 50 30 HEEARN CN1C(C(=O)Nc2sc3c(c2C#N)CCC3)=CC(c2ccco2)=NS1(=O)=O ZINC000015673658 568962735 /nfs/dbraw/zinc/96/27/35/568962735.db2.gz MZLVPOVUJLIOKO-UHFFFAOYSA-N 0 0 402.457 2.203 50 30 HEEARN C=CCOC(=O)CC(Cn1c2ccccc2sc1=O)(C(=O)OCC)C(=O)OCC ZINC000005325057 568965233 /nfs/dbraw/zinc/96/52/33/568965233.db2.gz YMCALYADYXRZFP-UHFFFAOYSA-N 0 0 421.471 2.295 50 30 HEEARN C=CCNC(SCC(=O)c1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006083189 568996721 /nfs/dbraw/zinc/99/67/21/568996721.db2.gz AAQHXALAIKCMIZ-UHFFFAOYSA-N 0 0 407.879 2.294 50 30 HEEARN C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OC(C)C)C1=O ZINC000013732522 569000578 /nfs/dbraw/zinc/00/05/78/569000578.db2.gz XQUNRFUKLYIVDE-UHFFFAOYSA-N 0 0 407.492 2.213 50 30 HEEARN C=CCN1C(=O)/C(=C/c2c(N[C@@H](CC)CO)nc3ccccn3c2=O)SC1=S ZINC000016736166 569005419 /nfs/dbraw/zinc/00/54/19/569005419.db2.gz YHXRFQWYKALNGH-GVIGZQTCSA-N 0 0 416.528 2.265 50 30 HEEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cnccn1 ZINC000002264407 569007126 /nfs/dbraw/zinc/00/71/26/569007126.db2.gz NPKHTHNURIABNZ-UHFFFAOYSA-N 0 0 410.459 2.439 50 30 HEEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccco1 ZINC000002503704 569007514 /nfs/dbraw/zinc/00/75/14/569007514.db2.gz UMKSLRIKRQNADB-UHFFFAOYSA-N 0 0 419.488 2.102 50 30 HEEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2CCCN2CCOCC2)c1=O ZINC000020065052 569018619 /nfs/dbraw/zinc/01/86/19/569018619.db2.gz LSNCCMXBFYLOPV-UHFFFAOYSA-N 0 0 404.474 2.203 50 30 HEEARN COc1ccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1OC ZINC000012889603 569019889 /nfs/dbraw/zinc/01/98/89/569019889.db2.gz RAFQCOUHRBEISX-UHFFFAOYSA-N 0 0 413.474 2.480 50 30 HEEARN CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000012946355 569029154 /nfs/dbraw/zinc/02/91/54/569029154.db2.gz NGPWIWSEIDGEOA-UHFFFAOYSA-N 0 0 413.503 2.059 50 30 HEEARN O=C1CN(/N=C/c2cccc([N+](=O)[O-])c2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000001848040 569056557 /nfs/dbraw/zinc/05/65/57/569056557.db2.gz YXUHJRBUYFGZEI-SKFLCBSZSA-N 0 0 403.398 2.206 50 30 biogenic HEEARN COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000006564934 569066246 /nfs/dbraw/zinc/06/62/46/569066246.db2.gz IYYXHZZNRSYNIR-UHFFFAOYSA-N 0 0 401.426 2.120 50 30 HEEARN C=CCn1c(=O)c(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2cccnc21 ZINC000064579095 569068333 /nfs/dbraw/zinc/06/83/33/569068333.db2.gz TVPSDXMDJJLBRI-UHFFFAOYSA-N 0 0 407.449 2.008 50 30 HEEARN C/C(Cl)=C\Cn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000005197565 569071723 /nfs/dbraw/zinc/07/17/23/569071723.db2.gz DZFSZAYGQPYWKK-XRWVUWAWSA-N 0 0 416.869 2.118 50 30 HEEARN CCN(CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659762 569083923 /nfs/dbraw/zinc/08/39/23/569083923.db2.gz RLYRUBBDTUORIQ-HYLQGWQCSA-N 0 0 406.533 2.048 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCc1ccccc1 ZINC000006739126 569105776 /nfs/dbraw/zinc/10/57/76/569105776.db2.gz NLPYTMBOGARXGH-ZWKOTPCHSA-N 0 0 415.540 2.035 50 30 HEEARN N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1 ZINC000007006662 569199491 /nfs/dbraw/zinc/19/94/91/569199491.db2.gz SYQSIDPYJCXCBT-UHFFFAOYSA-N 0 0 409.370 2.133 50 30 HEEARN N#Cc1ccc(NC2CCN(C(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)CC2)nc1 ZINC000170597678 569242140 /nfs/dbraw/zinc/24/21/40/569242140.db2.gz RPMRBIAJFGGHIZ-LJQANCHMSA-N 0 0 403.486 2.405 50 30 HEEARN C[C@H](NC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000170608135 569245176 /nfs/dbraw/zinc/24/51/76/569245176.db2.gz GCBXLSMWLDGDAE-IFXJQAMLSA-N 0 0 418.453 2.258 50 30 HEEARN CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)CC1 ZINC000170616948 569247535 /nfs/dbraw/zinc/24/75/35/569247535.db2.gz FKGVLECMRUUMEX-CQSZACIVSA-N 0 0 406.508 2.141 50 30 HEEARN C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000007574500 569266511 /nfs/dbraw/zinc/26/65/11/569266511.db2.gz BIGXAOGKKGCALL-CQSZACIVSA-N 0 0 412.446 2.073 50 30 HEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1 ZINC000017178626 569276402 /nfs/dbraw/zinc/27/64/02/569276402.db2.gz ZOELAEZHRCUWEY-IBGZPJMESA-N 0 0 412.877 2.340 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000006304550 569279731 /nfs/dbraw/zinc/27/97/31/569279731.db2.gz LRJOMUJRLNCICJ-VVCDUNCFSA-N 0 0 402.487 2.128 50 30 HEEARN COc1cc(/C=N/NC(=N)c2nonc2N)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002207285 569296889 /nfs/dbraw/zinc/29/68/89/569296889.db2.gz CXDZUGZOXLLZJE-LSFURLLWSA-N 0 0 414.809 2.482 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1 ZINC000007734783 569304534 /nfs/dbraw/zinc/30/45/34/569304534.db2.gz LPEWFVMGOVOBAO-UHFFFAOYSA-N 0 0 409.511 2.123 50 30 HEEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1cc([N+](=O)[O-])ccc1Br ZINC000252640751 569317796 /nfs/dbraw/zinc/31/77/96/569317796.db2.gz YWUKMLLHEDOAOG-UHFFFAOYSA-N 0 0 403.196 2.444 50 30 HEEARN C=CCN1C(=O)/C(=C\c2c(NCCOC)nc3ccccn3c2=O)SC1=S ZINC000002252322 569324091 /nfs/dbraw/zinc/32/40/91/569324091.db2.gz FLHDIQQBEHFOLM-ACCUITESSA-N 0 0 402.501 2.140 50 30 HEEARN N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCOCC1 ZINC000002398215 569394605 /nfs/dbraw/zinc/39/46/05/569394605.db2.gz GSWPQYPQMBYNHC-JYRVWZFOSA-N 0 0 402.457 2.377 50 30 HEEARN N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)c1=O ZINC000012974888 569405639 /nfs/dbraw/zinc/40/56/39/569405639.db2.gz QQXSZNSTNBNIRT-HXUWFJFHSA-N 0 0 403.438 2.323 50 30 HEEARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000012979093 569405761 /nfs/dbraw/zinc/40/57/61/569405761.db2.gz WMMFIUPYZKWOMT-FQEVSTJZSA-N 0 0 420.469 2.178 50 30 HEEARN C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2c(C)cccc2C)cs1 ZINC000008777596 571118101 /nfs/dbraw/zinc/11/81/01/571118101.db2.gz MTLAYCCUKDGLCQ-UHFFFAOYSA-N 0 0 402.476 2.270 50 30 HEEARN Cn1c2nc(N=NCc3ccccc3O)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000008816619 571121233 /nfs/dbraw/zinc/12/12/33/571121233.db2.gz ABKCJFUHPHEPQI-LSHDLFTRSA-N 0 0 424.848 2.277 50 30 HEEARN C=CCN1c2ccc(Br)cc2[C@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O ZINC000008843714 571124667 /nfs/dbraw/zinc/12/46/67/571124667.db2.gz OUUZMRMXKVFKKH-INIZCTEOSA-N 0 0 423.292 2.137 50 30 HEEARN CC(N=Nc1nc(N(C)C)nc(N2CCOCC2)n1)c1ccc(Br)cc1 ZINC000020074221 571314596 /nfs/dbraw/zinc/31/45/96/571314596.db2.gz LUGGZNKUYOMGIR-WSDLNYQXSA-N 0 0 420.315 2.373 50 30 HEEARN CCc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006764352 132315269 /nfs/dbraw/zinc/31/52/69/132315269.db2.gz BEEMAWCMDVQBNF-UHFFFAOYSA-N 0 0 411.550 2.111 50 30 HEEARN N#Cc1cccnc1N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000012811914 132367540 /nfs/dbraw/zinc/36/75/40/132367540.db2.gz UQVMBLSQBLBWTC-UHFFFAOYSA-N 0 0 407.293 2.227 50 30 HEEARN C#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000020778035 518262818 /nfs/dbraw/zinc/26/28/18/518262818.db2.gz RMYQJAFMEUPQKS-FQEVSTJZSA-N 0 0 417.531 2.474 50 30 HEEARN C#CCOC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000036208077 518297673 /nfs/dbraw/zinc/29/76/73/518297673.db2.gz NARNENODNKCFQR-GJZGRUSLSA-N 0 0 401.532 2.108 50 30 HEEARN C#CCn1c2c(s/c1=N/C(=O)Cn1c3ccccc3oc1=O)c(OC)ccc2OC ZINC000100875985 518342005 /nfs/dbraw/zinc/34/20/05/518342005.db2.gz HYRPUFMBJVYCCK-LSDHQDQOSA-N 0 0 423.450 2.389 50 30 HEEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)C(C)C ZINC000036062828 518748026 /nfs/dbraw/zinc/74/80/26/518748026.db2.gz DQWCFGCENKOXPY-UHFFFAOYSA-N 0 0 407.518 2.463 50 30 HEEARN C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1 ZINC000035392504 518881059 /nfs/dbraw/zinc/88/10/59/518881059.db2.gz XQGRXIUDPNEPCV-JOCHJYFZSA-N 0 0 406.530 2.270 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OC(F)F)cc1 ZINC000015230827 518972905 /nfs/dbraw/zinc/97/29/05/518972905.db2.gz HHZLEXGIQMWAAA-ZDUSSCGKSA-N 0 0 405.357 2.225 50 30 HEEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc(OC)c2)c1=O ZINC000034694302 519157906 /nfs/dbraw/zinc/15/79/06/519157906.db2.gz BFPNGKXZCBUHHF-UHFFFAOYSA-N 0 0 413.437 2.463 50 30 HEEARN C=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2ccccc2Cl)c1=O ZINC000037557977 519159431 /nfs/dbraw/zinc/15/94/31/519159431.db2.gz SNPIFRVLTOMIGD-GFCCVEGCSA-N 0 0 402.838 2.312 50 30 HEEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1=O ZINC000038652772 519160387 /nfs/dbraw/zinc/16/03/87/519160387.db2.gz XNOPLQMDUWATIL-UHFFFAOYSA-N 0 0 420.425 2.465 50 30 HEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2ccc(N(C)C)cc2)c(=O)c1=O ZINC000033272480 519265070 /nfs/dbraw/zinc/26/50/70/519265070.db2.gz UKIUEAPXDXMNOE-UHFFFAOYSA-N 0 0 406.486 2.122 50 30 HEEARN CC(=O)OC[C@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257356121 519756428 /nfs/dbraw/zinc/75/64/28/519756428.db2.gz FYYJWGJXCGWAHJ-USJUVAGOSA-N 0 0 404.503 2.352 50 30 HEEARN COc1cc(/C=C\C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)ccc1OCC#N ZINC000053391300 521979060 /nfs/dbraw/zinc/97/90/60/521979060.db2.gz QZFZOZMCZBTCFJ-DAXSKMNVSA-N 0 0 424.409 2.199 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102865388 523374201 /nfs/dbraw/zinc/37/42/01/523374201.db2.gz KBZPRXWZAJYYRS-GHNGSUTGSA-N 0 0 412.398 2.408 50 30 HEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2c(C)noc2C)CC1 ZINC000032911793 523846750 /nfs/dbraw/zinc/84/67/50/523846750.db2.gz JYLSMOXKCGSQLR-MRXNPFEDSA-N 0 0 420.473 2.337 50 30 HEEARN COCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(-c1ccc(OC)cc1)c2=O ZINC000033077712 523926967 /nfs/dbraw/zinc/92/69/67/523926967.db2.gz CGHGYHYPHYRJGH-UHFFFAOYSA-N 0 0 424.482 2.386 50 30 HEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1sccc1S(N)(=O)=O ZINC000032858489 524034608 /nfs/dbraw/zinc/03/46/08/524034608.db2.gz GFGKOTUJAPUBSG-YBEGLDIGSA-N 0 0 420.512 2.433 50 30 HEEARN C[C@H](NC(=O)c1cccs1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000032827956 525249160 /nfs/dbraw/zinc/24/91/60/525249160.db2.gz WHDZFFOJDCBJQL-AWEZNQCLSA-N 0 0 422.514 2.255 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000009129053 526268160 /nfs/dbraw/zinc/26/81/60/526268160.db2.gz IMTABVQUCVBFTD-INIZCTEOSA-N 0 0 413.342 2.074 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3c(F)cccc3Cl)CC2)o1 ZINC000029698192 526632588 /nfs/dbraw/zinc/63/25/88/526632588.db2.gz SFFUCPCUPZNHQG-UHFFFAOYSA-N 0 0 405.861 2.428 50 30 HEEARN NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000032573573 526890589 /nfs/dbraw/zinc/89/05/89/526890589.db2.gz QGADHUHFQKIWBP-UWVJOHFNSA-N 0 0 402.259 2.170 50 30 HEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2c(c1)OCCO2 ZINC000035362668 527371111 /nfs/dbraw/zinc/37/11/11/527371111.db2.gz UTHQQQQFIKCEAS-UHFFFAOYSA-N 0 0 401.444 2.181 50 30 HEEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000034706589 527657750 /nfs/dbraw/zinc/65/77/50/527657750.db2.gz DJPMIKKIZQBNLJ-FMFFHWJCSA-N 0 0 419.481 2.392 50 30 HEEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000002251928 557331348 /nfs/dbraw/zinc/33/13/48/557331348.db2.gz FQQWXTNRUTUKJW-DHRITJCHSA-N 0 0 403.446 2.210 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000003881638 557502389 /nfs/dbraw/zinc/50/23/89/557502389.db2.gz MOVRKLZUVNCBIP-RFZYENFJSA-N 0 0 400.471 2.337 50 30 in-man HEEARN Cn1c2nc(N=NCc3ccccc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000004812839 557601088 /nfs/dbraw/zinc/60/10/88/557601088.db2.gz QKHFDGLNCWGCPS-FSJBWODESA-N 0 0 406.421 2.067 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1 ZINC000005025369 557627184 /nfs/dbraw/zinc/62/71/84/557627184.db2.gz ORVWFEWYSDHPLG-OEAKJJBVSA-N 0 0 418.457 2.257 50 30 HEEARN CC(C)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917390 557680881 /nfs/dbraw/zinc/68/08/81/557680881.db2.gz MYOJXDDMYYRRRM-UFWORHAWSA-N 0 0 419.283 2.288 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000008744251 557804338 /nfs/dbraw/zinc/80/43/38/557804338.db2.gz VYRDSZODRDBCBL-GHNGSUTGSA-N 0 0 413.499 2.287 50 30 HEEARN C=CCN1C2=C(C(=O)N(CCCOC)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345034 558427061 /nfs/dbraw/zinc/42/70/61/558427061.db2.gz KWEFGYOPVIJUKT-LJQANCHMSA-N 0 0 401.463 2.089 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)Nc2nnnn21 ZINC000013132476 558520386 /nfs/dbraw/zinc/52/03/86/558520386.db2.gz YKOUOUURKCEEMA-QGZVFWFLSA-N 0 0 421.413 2.124 50 30 HEEARN C=CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000004519584 558637929 /nfs/dbraw/zinc/63/79/29/558637929.db2.gz UDUNKIUEDIJSAT-HNNXBMFYSA-N 0 0 412.920 2.335 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3S(C)(=O)=O)sc2C1 ZINC000004517767 558640869 /nfs/dbraw/zinc/64/08/69/558640869.db2.gz KPCWCGKAENFPMN-UHFFFAOYSA-N 0 0 403.485 2.180 50 30 HEEARN COC(=O)Cn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000014248848 558649149 /nfs/dbraw/zinc/64/91/49/558649149.db2.gz MBFVELJXVAHVKZ-ZUOKHONESA-N 0 0 416.503 2.105 50 30 HEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O ZINC000011014662 558669443 /nfs/dbraw/zinc/66/94/43/558669443.db2.gz PKPNIDHUQHLAKU-UHFFFAOYSA-N 0 0 409.446 2.235 50 30 HEEARN COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N(C)C ZINC000013730779 558860762 /nfs/dbraw/zinc/86/07/62/558860762.db2.gz HCDYSNRWOORBHB-UHFFFAOYSA-N 0 0 413.459 2.479 50 30 HEEARN O=C(NC[C@@H]1Cc2ccccc2O1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000058341917 558920560 /nfs/dbraw/zinc/92/05/60/558920560.db2.gz WXUHYQBLEBZPOL-INIZCTEOSA-N 0 0 414.487 2.282 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)s1 ZINC000096435763 558948646 /nfs/dbraw/zinc/94/86/46/558948646.db2.gz YLNVHHIADWIFJK-UHFFFAOYSA-N 0 0 418.544 2.263 50 30 HEEARN CCOC(=O)c1c(C)nc2nn3c(nnc(C#N)c3N)c2c1-c1ccc(OC)cc1 ZINC000004751840 559049086 /nfs/dbraw/zinc/04/90/86/559049086.db2.gz PWTKCGCJNWNIEQ-UHFFFAOYSA-N 0 0 403.402 2.287 50 30 HEEARN Cn1c2nc(N=NCc3cccnc3)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000585158437 559063973 /nfs/dbraw/zinc/06/39/73/559063973.db2.gz KSVJOFPKHFAZLQ-OEAKJJBVSA-N 0 0 419.445 2.146 50 30 HEEARN C=CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 ZINC000005253007 559112999 /nfs/dbraw/zinc/11/29/99/559112999.db2.gz NPBICQOOEKFYCB-UHFFFAOYSA-N 0 0 405.501 2.130 50 30 HEEARN N#Cc1ccc(OC[C@@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1 ZINC000014187046 559155004 /nfs/dbraw/zinc/15/50/04/559155004.db2.gz NXFHQICGTMPKHQ-AWEZNQCLSA-N 0 0 400.232 2.471 50 30 HEEARN CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1c(C#N)cnn1C ZINC000014240056 559161360 /nfs/dbraw/zinc/16/13/60/559161360.db2.gz KQYLQPCSXUUKHB-AWEZNQCLSA-N 0 0 404.268 2.447 50 30 HEEARN CN1C(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2C1=O ZINC000023753858 559180812 /nfs/dbraw/zinc/18/08/12/559180812.db2.gz FPBYNYYOVDDQOY-UHFFFAOYSA-N 0 0 402.454 2.132 50 30 HEEARN N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3Cc1ccco1 ZINC000023936772 559185866 /nfs/dbraw/zinc/18/58/66/559185866.db2.gz MWSVDTZOLDWUPM-UHFFFAOYSA-N 0 0 403.446 2.452 50 30 HEEARN C=CCN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005267037 560553880 /nfs/dbraw/zinc/55/38/80/560553880.db2.gz HBOUIFAPXPJQTM-YVHOPFRJSA-N 0 0 402.900 2.305 50 30 HEEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1 ZINC000005427538 560585728 /nfs/dbraw/zinc/58/57/28/560585728.db2.gz ANPBBWCCEFBQRC-UHFFFAOYSA-N 0 0 404.419 2.182 50 30 HEEARN C#CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000101042172 560767035 /nfs/dbraw/zinc/76/70/35/560767035.db2.gz PSUOHBSGFQYEDA-HNENSFHCSA-N 0 0 415.452 2.389 50 30 HEEARN C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCCOC(C)C)c1=N ZINC000101107978 560786165 /nfs/dbraw/zinc/78/61/65/560786165.db2.gz SEPYEEFKWMJQKQ-UHFFFAOYSA-N 0 0 409.490 2.168 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102892798 560833118 /nfs/dbraw/zinc/83/31/18/560833118.db2.gz FSRMTKSJLXUGJR-UYTDBDHRSA-N 0 0 418.427 2.087 50 30 HEEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2)cc1OC ZINC000046133436 568429530 /nfs/dbraw/zinc/42/95/30/568429530.db2.gz MAVOJSMQMGNJNX-UHFFFAOYSA-N 0 0 412.490 2.234 50 30 HEEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2)cc1 ZINC000046133449 568429552 /nfs/dbraw/zinc/42/95/52/568429552.db2.gz IIIMKBKZDPIUAD-UHFFFAOYSA-N 0 0 409.490 2.175 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 ZINC000007633830 568482968 /nfs/dbraw/zinc/48/29/68/568482968.db2.gz ROTZKZHOIYFCTB-UKRRQHHQSA-N 0 0 412.581 2.296 50 30 HEEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000095481045 568633641 /nfs/dbraw/zinc/63/36/41/568633641.db2.gz MLIRYUCBHVFGJI-YPLHQEGJSA-N 0 0 409.316 2.241 50 30 HEEARN CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1 ZINC000020609771 568636852 /nfs/dbraw/zinc/63/68/52/568636852.db2.gz VDRCIIMBFOKFJW-MEILYROSSA-N 0 0 406.523 2.288 50 30 biogenic HEEARN CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 ZINC000020648854 568639318 /nfs/dbraw/zinc/63/93/18/568639318.db2.gz GMFYBSSCKJGQCW-UHFFFAOYSA-N 0 0 417.513 2.282 50 30 HEEARN Cc1nn(CCC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021029000 568658994 /nfs/dbraw/zinc/65/89/94/568658994.db2.gz RIDLZDICSKVMDQ-UHFFFAOYSA-N 0 0 401.492 2.185 50 30 HEEARN CCCCCCCn1c(CN2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096019606 568685758 /nfs/dbraw/zinc/68/57/58/568685758.db2.gz LGGRUTLDBKRIKR-HZPDHXFCSA-N 0 0 405.543 2.013 50 30 HEEARN N#Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)cc1 ZINC000096105405 568692781 /nfs/dbraw/zinc/69/27/81/568692781.db2.gz MPFJEPMMNKKDRD-UHFFFAOYSA-N 0 0 406.417 2.424 50 30 HEEARN N#Cc1c(NC(=O)COC(=O)CN2c3ccccc3C(=O)C2=O)sc2c1CCCC2 ZINC000002782750 568726751 /nfs/dbraw/zinc/72/67/51/568726751.db2.gz ZFPZHLUOESFHOD-UHFFFAOYSA-N 0 0 423.450 2.210 50 30 HEEARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000096323421 568731955 /nfs/dbraw/zinc/73/19/55/568731955.db2.gz BCNWXAXILTUAMQ-UHFFFAOYSA-N 0 0 415.519 2.099 50 30 HEEARN COc1cccc(C(=O)Cc2nc3ccc(C(=O)N4CCOCC4)cc3[nH]c2=O)c1 ZINC000085958865 568735932 /nfs/dbraw/zinc/73/59/32/568735932.db2.gz MSSWXXLBXBVZSQ-UYRXBGFRSA-N 0 0 407.426 2.298 50 30 HEEARN Cc1oc(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C(=O)N(C)C ZINC000096397133 568745786 /nfs/dbraw/zinc/74/57/86/568745786.db2.gz HUHKCDVPJZOIQL-UHFFFAOYSA-N 0 0 402.476 2.125 50 30 HEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000025069930 568748405 /nfs/dbraw/zinc/74/84/05/568748405.db2.gz VHRMVSTWGKAAGM-UHFFFAOYSA-N 0 0 415.457 2.046 50 30 HEEARN N#Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000025401898 568765347 /nfs/dbraw/zinc/76/53/47/568765347.db2.gz WAODSKKSLGBEOP-UHFFFAOYSA-N 0 0 413.499 2.226 50 30 HEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1ccc2c(c1)OCCO2 ZINC000002617213 568786026 /nfs/dbraw/zinc/78/60/26/568786026.db2.gz VMSKQYCSYXNXND-UHFFFAOYSA-N 0 0 402.428 2.436 50 30 HEEARN N#Cc1ccc(C(=O)N2CCN(c3ncnc4cc5c(cc43)OCCO5)CC2)cc1 ZINC000028556152 568790580 /nfs/dbraw/zinc/79/05/80/568790580.db2.gz AFKFJISGSVEVMC-UHFFFAOYSA-N 0 0 401.426 2.235 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000257358716 568818228 /nfs/dbraw/zinc/81/82/28/568818228.db2.gz VXLNNRNWOGKRPL-YUSFRPNYSA-N 0 0 402.487 2.128 50 30 HEEARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C#N)CC2)c1 ZINC000034872278 568829916 /nfs/dbraw/zinc/82/99/16/568829916.db2.gz VPANCWJCWZCVCA-UHFFFAOYSA-N 0 0 412.515 2.120 50 30 HEEARN COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1 ZINC000005935564 568830531 /nfs/dbraw/zinc/83/05/31/568830531.db2.gz JDLURMUAOMEBLI-UHFFFAOYSA-N 0 0 400.508 2.421 50 30 HEEARN N#CCCN(C(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1)c1ccccc1 ZINC000003341705 568855600 /nfs/dbraw/zinc/85/56/00/568855600.db2.gz RITBVVRTOWGMHH-UHFFFAOYSA-N 0 0 416.437 2.446 50 30 HEEARN CSCC[C@@H](NC(C)=O)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003117154 568856069 /nfs/dbraw/zinc/85/60/69/568856069.db2.gz CECGJUSTWDQEHD-CQSZACIVSA-N 0 0 409.533 2.238 50 30 biogenic HEEARN COc1ccccc1CNC(=O)C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158556 568863077 /nfs/dbraw/zinc/86/30/77/568863077.db2.gz UVBUFPLJOYIZGJ-QGZVFWFLSA-N 0 0 417.487 2.018 50 30 HEEARN O=C(N=C1C=CC(C(=O)NCc2ccc(F)cc2)=CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158588 568863151 /nfs/dbraw/zinc/86/31/51/568863151.db2.gz WVLJKYDYUGXRRX-QGZVFWFLSA-N 0 0 405.451 2.149 50 30 HEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1 ZINC000004032269 568879013 /nfs/dbraw/zinc/87/90/13/568879013.db2.gz NVTSMWCRXICAIA-FSJBWODESA-N 0 0 418.457 2.235 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1 ZINC000058163370 568894289 /nfs/dbraw/zinc/89/42/89/568894289.db2.gz LHZBNENPDSVPLA-QGZVFWFLSA-N 0 0 412.515 2.200 50 30 HEEARN CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000012760024 568943902 /nfs/dbraw/zinc/94/39/02/568943902.db2.gz GJRNDUISAYOONS-NSHDSACASA-N 0 0 421.862 2.304 50 30 HEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012761840 568946170 /nfs/dbraw/zinc/94/61/70/568946170.db2.gz MPAAAIOZBHLVAP-KBPBESRZSA-N 0 0 406.533 2.486 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1Br ZINC000004279356 568958398 /nfs/dbraw/zinc/95/83/98/568958398.db2.gz OURPFNBWBBPBGV-AWEZNQCLSA-N 0 0 416.275 2.411 50 30 HEEARN C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000014201375 569002055 /nfs/dbraw/zinc/00/20/55/569002055.db2.gz MOTIRSODVVFNFA-UHFFFAOYSA-N 0 0 401.488 2.218 50 30 HEEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000006160436 569015491 /nfs/dbraw/zinc/01/54/91/569015491.db2.gz BBHMKCCOCKYZNC-YDJIHCHBSA-N 0 0 408.454 2.441 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000006786590 569061152 /nfs/dbraw/zinc/06/11/52/569061152.db2.gz VHLUVHVBYMDJFH-LJQANCHMSA-N 0 0 413.426 2.283 50 30 biogenic HEEARN C=CCn1c(=O)c(N2CCC(NC(=O)NCc3ccccc3)CC2)nc2cccnc21 ZINC000064579389 569068448 /nfs/dbraw/zinc/06/84/48/569068448.db2.gz ZRJXRZMSDGCZPQ-UHFFFAOYSA-N 0 0 418.501 2.446 50 30 HEEARN C[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000006739047 569105749 /nfs/dbraw/zinc/10/57/49/569105749.db2.gz YQFQOUXJFBOSCT-ZFVVBOAOSA-N 0 0 407.561 2.485 50 30 HEEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O ZINC000006781109 569120400 /nfs/dbraw/zinc/12/04/00/569120400.db2.gz KQQRITCBGUBADK-LJQANCHMSA-N 0 0 410.426 2.115 50 30 HEEARN Cc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)cc1 ZINC000169757981 569161410 /nfs/dbraw/zinc/16/14/10/569161410.db2.gz KKRMITFJBFYFPA-FQEVSTJZSA-N 0 0 402.410 2.383 50 30 HEEARN Cc1ccc(CNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000006915644 569182101 /nfs/dbraw/zinc/18/21/01/569182101.db2.gz AIYXOMKORCUHDF-MSOLQXFVSA-N 0 0 415.540 2.415 50 30 HEEARN C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000252441315 569285678 /nfs/dbraw/zinc/28/56/78/569285678.db2.gz PGQOWJBTWKJAQR-OSZJDDRVSA-N 0 0 419.518 2.159 50 30 HEEARN C=CCNc1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cs1 ZINC000007778473 569308938 /nfs/dbraw/zinc/30/89/38/569308938.db2.gz OXVMKPMGQLIPKD-UHFFFAOYSA-N 0 0 406.439 2.134 50 30 HEEARN CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000252638416 569317480 /nfs/dbraw/zinc/31/74/80/569317480.db2.gz YCEQGEMYOUCHON-CYYHDTDOSA-N 0 0 402.487 2.128 50 30 HEEARN C=CCN1C(=O)/C(=C\c2[nH]c3ccccc3c2CCNC(=O)CC)C(=O)NC1=S ZINC000002425248 569398473 /nfs/dbraw/zinc/39/84/73/569398473.db2.gz AOTKFTRUIBFOTC-QINSGFPZSA-N 0 0 410.499 2.049 50 30 HEEARN N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)c1=O ZINC000012985668 569405834 /nfs/dbraw/zinc/40/58/34/569405834.db2.gz NZSOIYFVSCEYMM-GOSISDBHSA-N 0 0 419.437 2.449 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2cccs2)CC1 ZINC000012997453 569406173 /nfs/dbraw/zinc/40/61/73/569406173.db2.gz QVCABMGYRFLCCI-UHFFFAOYSA-N 0 0 403.529 2.379 50 30 HEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000008724501 571107780 /nfs/dbraw/zinc/10/77/80/571107780.db2.gz PWDRVMWLIMZKDP-UHFFFAOYSA-N 0 0 415.457 2.453 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)C1CC1 ZINC000008994068 571208277 /nfs/dbraw/zinc/20/82/77/571208277.db2.gz OBISCSJIDFQQOQ-RGHHBTPQSA-N 0 0 415.334 2.461 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1 ZINC000009380576 571253727 /nfs/dbraw/zinc/25/37/27/571253727.db2.gz WUQRSTULLQPQMW-HXUWFJFHSA-N 0 0 424.453 2.418 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2C1 ZINC000009383287 571254099 /nfs/dbraw/zinc/25/40/99/571254099.db2.gz FIEJZXPOJFAGMW-UHFFFAOYSA-N 0 0 422.466 2.430 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COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102546482 560814715 /nfs/dbraw/zinc/81/47/15/560814715.db2.gz YOWQMTOHIMNYJS-HVESIFNPSA-N 0 0 403.456 2.187 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102928693 560834588 /nfs/dbraw/zinc/83/45/88/560834588.db2.gz MGJGTGROALJGEM-LFVOPCPISA-N 0 0 413.426 2.478 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005305616 560835684 /nfs/dbraw/zinc/83/56/84/560835684.db2.gz OGIDRBSEXLGHBH-FPYSRQLISA-N 0 0 409.316 2.241 50 30 HEEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ncccn2)CC1 ZINC000046021943 568424089 /nfs/dbraw/zinc/42/40/89/568424089.db2.gz WDKBPFDXYPHGMQ-UHFFFAOYSA-N 0 0 412.494 2.192 50 30 HEEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2)c1 ZINC000046133481 568429540 /nfs/dbraw/zinc/42/95/40/568429540.db2.gz AXBMYNOSUWYBKE-UHFFFAOYSA-N 0 0 412.490 2.234 50 30 HEEARN COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(N)=O ZINC000000647538 568457435 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408.424 2.064 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3cccnc3)c2)c(=O)c1C#N ZINC000021354231 568687939 /nfs/dbraw/zinc/68/79/39/568687939.db2.gz MTVLLRKDEXXXSU-UHFFFAOYSA-N 0 0 415.453 2.301 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 ZINC000005785987 568733324 /nfs/dbraw/zinc/73/33/24/568733324.db2.gz KOFVGOBTYJNQHU-MGPUTAFESA-N 0 0 405.882 2.286 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 ZINC000005785982 568733413 /nfs/dbraw/zinc/73/34/13/568733413.db2.gz KOFVGOBTYJNQHU-FOIQADDNSA-N 0 0 405.882 2.286 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000253535702 568754135 /nfs/dbraw/zinc/75/41/35/568754135.db2.gz LRJOMUJRLNCICJ-FJSPAIORSA-N 0 0 402.487 2.128 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000253636075 568755613 /nfs/dbraw/zinc/75/56/13/568755613.db2.gz IXQXTLBVUAXXNT-MHYGVNHASA-N 0 0 422.493 2.300 50 30 HEEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(C(=O)CC(C)C)CC1 ZINC000025530606 568774452 /nfs/dbraw/zinc/77/44/52/568774452.db2.gz DLAZPXRILGPAFH-UHFFFAOYSA-N 0 0 417.554 2.142 50 30 HEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000002486341 568775187 /nfs/dbraw/zinc/77/51/87/568775187.db2.gz UVAZNMHGXJBZOV-KRWDZBQOSA-N 0 0 419.397 2.381 50 30 HEEARN COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002692913 568801076 /nfs/dbraw/zinc/80/10/76/568801076.db2.gz FRRGRYVEUPOWQN-UHFFFAOYSA-N 0 0 423.516 2.156 50 30 HEEARN CC1CCC(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000002959072 568830017 /nfs/dbraw/zinc/83/00/17/568830017.db2.gz NHGYAFXFWFDPTD-BLMDWJLWSA-N 0 0 407.561 2.485 50 30 HEEARN CN1C(=O)C(C(N)=NOCc2ccc(F)cc2Br)=C(N)C12CCCC2 ZINC000063456298 568834882 /nfs/dbraw/zinc/83/48/82/568834882.db2.gz IBVJXEKCILRRHN-UHFFFAOYSA-N 0 0 411.275 2.375 50 30 HEEARN CCCCOC(=O)C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158037 568862742 /nfs/dbraw/zinc/86/27/42/568862742.db2.gz KEDUFUMLZDPVKH-BOARHDCNSA-N 0 0 419.503 2.429 50 30 HEEARN C[C@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1ccccc1C#N ZINC000003352112 568885831 /nfs/dbraw/zinc/88/58/31/568885831.db2.gz GXKVKZZORVCIRB-JTQLQIEISA-N 0 0 420.219 2.214 50 30 HEEARN N#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O ZINC000003385881 568893305 /nfs/dbraw/zinc/89/33/05/568893305.db2.gz YGBIBPTYNZKNPD-UHFFFAOYSA-N 0 0 408.439 2.232 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1 ZINC000031295270 568922457 /nfs/dbraw/zinc/92/24/57/568922457.db2.gz QFMTUNXZEBAXNR-UHFFFAOYSA-N 0 0 407.499 2.250 50 30 HEEARN CC1(C)CC(=O)C(C(=O)CCN2C(=O)c3ccccc3C2=O)=C(N2CCOCC2)C1 ZINC000001425479 568938989 /nfs/dbraw/zinc/93/89/89/568938989.db2.gz IAXZVPHRYHOUIT-UHFFFAOYSA-N 0 0 410.470 2.217 50 30 HEEARN C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000012759224 568943797 /nfs/dbraw/zinc/94/37/97/568943797.db2.gz BOIFKWPYEXQERN-JTQLQIEISA-N 0 0 407.835 2.043 50 30 HEEARN COc1ccc([C@H]2c3c(=O)[nH]c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004248259 568953741 /nfs/dbraw/zinc/95/37/41/568953741.db2.gz NUVPCMQIJQTJMK-MRXNPFEDSA-N 0 0 411.458 2.291 50 30 HEEARN C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O ZINC000004249230 568954044 /nfs/dbraw/zinc/95/40/44/568954044.db2.gz GLWDVGDSFPXQAH-UHFFFAOYSA-N 0 0 416.279 2.387 50 30 HEEARN C=CCN1C=C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2S1(=O)=O ZINC000015669476 568960934 /nfs/dbraw/zinc/96/09/34/568960934.db2.gz VQXZLJCHQMFBAA-UHFFFAOYSA-N 0 0 424.434 2.015 50 30 HEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1 ZINC000004180681 568963519 /nfs/dbraw/zinc/96/35/19/568963519.db2.gz PVIULEMZHXUANH-MRXNPFEDSA-N 0 0 423.469 2.368 50 30 HEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnnn2C2CC2)c1C#N ZINC000008394053 568998690 /nfs/dbraw/zinc/99/86/90/568998690.db2.gz MPEQLJBAPMVPBI-AWEZNQCLSA-N 0 0 401.496 2.208 50 30 HEEARN NC(=O)[C@H]1CC(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)=NN1c1ccc(F)cc1 ZINC000012920965 569023149 /nfs/dbraw/zinc/02/31/49/569023149.db2.gz ICZUSYKCFMZULX-OAHLLOKOSA-N 0 0 411.372 2.458 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccncc1 ZINC000006188229 569029683 /nfs/dbraw/zinc/02/96/83/569029683.db2.gz OYXUJDCRFCJWRS-GHNGSUTGSA-N 0 0 413.499 2.287 50 30 HEEARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(C#N)c2)c(=O)[nH]c1=O ZINC000006221641 569033443 /nfs/dbraw/zinc/03/34/43/569033443.db2.gz MQHBGQXXGPHMLR-UHFFFAOYSA-N 0 0 407.430 2.231 50 30 HEEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000006365590 569045991 /nfs/dbraw/zinc/04/59/91/569045991.db2.gz NDIBMJONAPOHNT-UHFFFAOYSA-N 0 0 406.442 2.044 50 30 HEEARN C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC=C ZINC000012998782 569048895 /nfs/dbraw/zinc/04/88/95/569048895.db2.gz OYOLLPPXOYGWNN-UHFFFAOYSA-N 0 0 406.533 2.430 50 30 HEEARN COc1cccc2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)c(=O)oc21 ZINC000090730891 569048911 /nfs/dbraw/zinc/04/89/11/569048911.db2.gz YUPMZQVNYNWODU-UHFFFAOYSA-N 0 0 407.378 2.343 50 30 HEEARN COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1OC ZINC000000626233 569060202 /nfs/dbraw/zinc/06/02/02/569060202.db2.gz IRJNFFXALBFQFE-HNNXBMFYSA-N 0 0 403.394 2.245 50 30 biogenic HEEARN N#Cc1cnn(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1N ZINC000006550004 569064982 /nfs/dbraw/zinc/06/49/82/569064982.db2.gz DTKMHFSRRMDKNB-UHFFFAOYSA-N 0 0 401.835 2.480 50 30 HEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(OC)cc1 ZINC000169307570 569066441 /nfs/dbraw/zinc/06/64/41/569066441.db2.gz DBYOIXJDEDKIPS-YXTQBTIXSA-N 0 0 402.443 2.193 50 30 HEEARN COCC(=O)N1CCS[C@]12c1cc(OC)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167613 569103412 /nfs/dbraw/zinc/10/34/12/569103412.db2.gz GMXNGDBIRCDTGG-QFIPXVFZSA-N 0 0 423.494 2.488 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCc1ccccc1 ZINC000006739125 569105745 /nfs/dbraw/zinc/10/57/45/569105745.db2.gz NLPYTMBOGARXGH-QZTJIDSGSA-N 0 0 415.540 2.035 50 30 HEEARN CC1CCC(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 ZINC000006739078 569105798 /nfs/dbraw/zinc/10/57/98/569105798.db2.gz VJNQLEKDGGHFRL-MPCAOIJTSA-N 0 0 407.561 2.485 50 30 HEEARN CCOC(=O)c1ccc(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)cc1 ZINC000006809414 569133550 /nfs/dbraw/zinc/13/35/50/569133550.db2.gz KJJAETDJQNFEBB-UHFFFAOYSA-N 0 0 400.394 2.355 50 30 HEEARN CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)c([N+](=O)[O-])c2)CC1 ZINC000036321618 569136863 /nfs/dbraw/zinc/13/68/63/569136863.db2.gz KGXWVAKDPABPGG-UHFFFAOYSA-N 0 0 402.432 2.195 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F ZINC000006813687 569137282 /nfs/dbraw/zinc/13/72/82/569137282.db2.gz FEJLEZYVKMBQPI-GHNGSUTGSA-N 0 0 400.406 2.173 50 30 HEEARN CCN(CC(=O)Nc1sccc1C#N)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000006942688 569186886 /nfs/dbraw/zinc/18/68/86/569186886.db2.gz RUVSLZJWSGZJKC-UHFFFAOYSA-N 0 0 400.460 2.290 50 30 HEEARN CCn1cc(Br)c(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)n1 ZINC000006961582 569190759 /nfs/dbraw/zinc/19/07/59/569190759.db2.gz VZVBCBZYMAKZRU-MHWRWJLKSA-N 0 0 401.286 2.377 50 30 HEEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccc(NC(N)=O)cc1 ZINC000036763741 569227367 /nfs/dbraw/zinc/22/73/67/569227367.db2.gz IXKADOIKHRAOBQ-UHFFFAOYSA-N 0 0 421.436 2.318 50 30 HEEARN C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000170608133 569245169 /nfs/dbraw/zinc/24/51/69/569245169.db2.gz GCBXLSMWLDGDAE-LIRRHRJNSA-N 0 0 418.453 2.258 50 30 HEEARN N#CC1(N(C2CC2)S(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)CCC1 ZINC000170617359 569248140 /nfs/dbraw/zinc/24/81/40/569248140.db2.gz OBBCKPATZYLHIQ-UHFFFAOYSA-N 0 0 406.420 2.151 50 30 HEEARN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000002220550 569312958 /nfs/dbraw/zinc/31/29/58/569312958.db2.gz UORIJPNBEROIHZ-PDGQHHTCSA-N 0 0 409.467 2.170 50 30 HEEARN COc1ccc(CCn2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)cc1OC ZINC000002239453 569322662 /nfs/dbraw/zinc/32/26/62/569322662.db2.gz JHESDGFGMYLOTL-UHFFFAOYSA-N 0 0 416.437 2.449 50 30 HEEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1 ZINC000002274217 569327659 /nfs/dbraw/zinc/32/76/59/569327659.db2.gz NGBVENJXVZRGIZ-MRXNPFEDSA-N 0 0 424.505 2.432 50 30 HEEARN C=CCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531526 569382673 /nfs/dbraw/zinc/38/26/73/569382673.db2.gz HOMIKQAHKYZDDI-UHFFFAOYSA-N 0 0 403.240 2.230 50 30 HEEARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000012979091 569405722 /nfs/dbraw/zinc/40/57/22/569405722.db2.gz WMMFIUPYZKWOMT-HXUWFJFHSA-N 0 0 420.469 2.178 50 30 HEEARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000013011220 569406652 /nfs/dbraw/zinc/40/66/52/569406652.db2.gz DWFLNXSEWSSRCD-CQSZACIVSA-N 0 0 416.459 2.307 50 30 HEEARN CC(C)CCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2CO)cc1 ZINC000328592553 569415360 /nfs/dbraw/zinc/41/53/60/569415360.db2.gz AHYVHSYSJBHWOQ-MRXNPFEDSA-N 0 0 411.524 2.163 50 30 HEEARN O=C(NNS(=O)(=O)C[C@H]1CCN(C(=O)OCc2ccccc2)C1)c1ccccc1 ZINC000328595877 569415990 /nfs/dbraw/zinc/41/59/90/569415990.db2.gz IHGJSJIWIIDEBD-KRWDZBQOSA-N 0 0 417.487 2.484 50 30 HEEARN C=CCn1c(SCn2nnc3c(cnn3-c3ccccc3)c2=O)nnc1C1CC1 ZINC000079101640 569427462 /nfs/dbraw/zinc/42/74/62/569427462.db2.gz LDRSYDWXOVFDIF-UHFFFAOYSA-N 0 0 406.475 2.382 50 30 HEEARN C=CCN1CCN(CC2=NC(=O)N[C@H](c3ccc(CC)cc3)C2C(=O)OCC)CC1 ZINC000067286592 571064523 /nfs/dbraw/zinc/06/45/23/571064523.db2.gz BJTQIYDZDLBKCO-OAQYLSRUSA-N 0 0 412.534 2.224 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 ZINC000008724141 571107502 /nfs/dbraw/zinc/10/75/02/571107502.db2.gz KDXCRVMDGIQODU-UHFFFAOYSA-N 0 0 420.494 2.496 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc4c(c3)OCO4)CC2)cc1 ZINC000008878969 571130924 /nfs/dbraw/zinc/13/09/24/571130924.db2.gz VOJWVPFYDGBJGG-UHFFFAOYSA-N 0 0 414.439 2.293 50 30 HEEARN COc1cc(C#N)cc(Cl)c1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000008981877 571204539 /nfs/dbraw/zinc/20/45/39/571204539.db2.gz PVNKVBMPVJVUJC-UHFFFAOYSA-N 0 0 403.822 2.177 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)[C@@H]1CCCO1 ZINC000008997142 571209134 /nfs/dbraw/zinc/20/91/34/571209134.db2.gz NPHLZQYLUFJOGH-ZGEZHBPMSA-N 0 0 418.899 2.260 50 30 HEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000009014276 571211251 /nfs/dbraw/zinc/21/12/51/571211251.db2.gz KTPRCAPIGNLNGY-FOKLQQMPSA-N 0 0 422.420 2.065 50 30 HEEARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCCN32)cc1 ZINC000245253587 571220902 /nfs/dbraw/zinc/22/09/02/571220902.db2.gz IKRWXNOKULEUCE-PCCBWWKXSA-N 0 0 402.454 2.493 50 30 HEEARN COc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC ZINC000009138712 571230046 /nfs/dbraw/zinc/23/00/46/571230046.db2.gz HTNDBSDEDQGZDY-UHFFFAOYSA-N 0 0 415.358 2.288 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009375316 571252716 /nfs/dbraw/zinc/25/27/16/571252716.db2.gz LFSPWNNGPAUFEZ-INIZCTEOSA-N 0 0 413.342 2.074 50 30 HEEARN O=C(NCc1ccc(F)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860293 571288646 /nfs/dbraw/zinc/28/86/46/571288646.db2.gz HRNYOAXVRLRFKT-SJORKVTESA-N 0 0 419.503 2.245 50 30 HEEARN CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000010452252 571303170 /nfs/dbraw/zinc/30/31/70/571303170.db2.gz MWFKICMQPGTPKY-UHFFFAOYSA-N 0 0 413.499 2.494 50 30 HEEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S ZINC000005054608 132299682 /nfs/dbraw/zinc/29/96/82/132299682.db2.gz GWCXRSCHTLMQAX-GDNBJRDFSA-N 0 0 418.544 2.013 50 30 HEEARN CCCCc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000013655022 132458636 /nfs/dbraw/zinc/45/86/36/132458636.db2.gz BEOZZKGRYBOUSJ-UHFFFAOYSA-N 0 0 409.534 2.056 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1 ZINC000031630959 518291724 /nfs/dbraw/zinc/29/17/24/518291724.db2.gz KSWSDPMZOSCNSC-UHFFFAOYSA-N 0 0 403.441 2.067 50 30 HEEARN C#CCOC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000036208075 518296059 /nfs/dbraw/zinc/29/60/59/518296059.db2.gz NARNENODNKCFQR-CABCVRRESA-N 0 0 401.532 2.108 50 30 HEEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 ZINC000033271432 518331125 /nfs/dbraw/zinc/33/11/25/518331125.db2.gz KDKSTQKDAWGOQR-KRWDZBQOSA-N 0 0 413.441 2.413 50 30 HEEARN C=C(C)COC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(OC)c3n2)CC1 ZINC000044122808 518610199 /nfs/dbraw/zinc/61/01/99/518610199.db2.gz HKYNHFZSDGOSRN-UHFFFAOYSA-N 0 0 417.466 2.073 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCN3CCOCC3)c(=O)oc2c1C ZINC000020758932 518614559 /nfs/dbraw/zinc/61/45/59/518614559.db2.gz ACTSPKSMCIVSKI-UHFFFAOYSA-N 0 0 414.502 2.356 50 30 biogenic HEEARN CC(C)(C)OC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1 ZINC000040844983 518853298 /nfs/dbraw/zinc/85/32/98/518853298.db2.gz RTLIQGGSCSOEPF-HNNXBMFYSA-N 0 0 401.481 2.380 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000035968872 518854464 /nfs/dbraw/zinc/85/44/64/518854464.db2.gz FIBFENMOYSQXPT-IBGZPJMESA-N 0 0 416.909 2.461 50 30 HEEARN C=CCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254675 518916294 /nfs/dbraw/zinc/91/62/94/518916294.db2.gz IQRBIUXHSQGMGF-LJQANCHMSA-N 0 0 400.479 2.214 50 30 HEEARN C=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cs1 ZINC000032738674 518962177 /nfs/dbraw/zinc/96/21/77/518962177.db2.gz DXTIZCFGEXXHBU-UHFFFAOYSA-N 0 0 423.516 2.119 50 30 HEEARN C=CCc1ccccc1OC[C@@H](O)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000032899637 519144571 /nfs/dbraw/zinc/14/45/71/519144571.db2.gz ZPGIILWHOCAGRU-MOPGFXCFSA-N 0 0 405.516 2.437 50 30 HEEARN C=CCn1c(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C ZINC000021668545 519249764 /nfs/dbraw/zinc/24/97/64/519249764.db2.gz MTKMZOJIBWSURV-UONOGXRCSA-N 0 0 424.548 2.159 50 30 HEEARN CC#CC(=O)N1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)c2ccn(C)n2)CC1 ZINC000012450875 519330570 /nfs/dbraw/zinc/33/05/70/519330570.db2.gz PZNAJCHZMXQXPN-QFIPXVFZSA-N 0 0 422.529 2.374 50 30 HEEARN CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000245255293 519757796 /nfs/dbraw/zinc/75/77/96/519757796.db2.gz HDEDWNHZBWFQCB-CYYHDTDOSA-N 0 0 404.503 2.352 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C ZINC000021181644 519829023 /nfs/dbraw/zinc/82/90/23/519829023.db2.gz CQCNCRPMFLOOKM-BEFAXECRSA-N 0 0 401.492 2.474 50 30 HEEARN CN(CC(=O)OCC(=O)Nc1ccccc1SCC#N)c1ccc(Cl)nn1 ZINC000032913738 522532758 /nfs/dbraw/zinc/53/27/58/522532758.db2.gz VKJXCMOCYOYUQD-UHFFFAOYSA-N 0 0 405.867 2.364 50 30 HEEARN CN(Cc1ccccc1)C(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000006918111 523336645 /nfs/dbraw/zinc/33/66/45/523336645.db2.gz IOBXQMUYMUMQCT-ZWKOTPCHSA-N 0 0 415.540 2.448 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000025177940 523559823 /nfs/dbraw/zinc/55/98/23/523559823.db2.gz OTBFEAKPXOCXJV-FQEVSTJZSA-N 0 0 423.469 2.001 50 30 HEEARN COCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(Cc1ccccc1)c2=O ZINC000033074101 523927186 /nfs/dbraw/zinc/92/71/86/523927186.db2.gz IHNILPFXIDUETC-UHFFFAOYSA-N 0 0 408.483 2.437 50 30 HEEARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000036227481 525034621 /nfs/dbraw/zinc/03/46/21/525034621.db2.gz DZXTVDFBASUJCR-UHFFFAOYSA-N 0 0 407.467 2.429 50 30 HEEARN N#CCCN(C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O)c1ccccc1F ZINC000031798605 526452119 /nfs/dbraw/zinc/45/21/19/526452119.db2.gz CXYBVWMSPRRFKB-UHFFFAOYSA-N 0 0 410.327 2.052 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(C(C)C)n3C3CC3)CC2)o1 ZINC000032816685 526633206 /nfs/dbraw/zinc/63/32/06/526633206.db2.gz YPVOISTUBPLHSV-UHFFFAOYSA-N 0 0 415.523 2.345 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000006813682 526953041 /nfs/dbraw/zinc/95/30/41/526953041.db2.gz FEJLEZYVKMBQPI-SELCWUDQSA-N 0 0 400.406 2.173 50 30 HEEARN Cc1nc2ccccc2c(=O)n1[C@H](C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000032809666 527158336 /nfs/dbraw/zinc/15/83/36/527158336.db2.gz WQDWILRVVDCFMU-QGZVFWFLSA-N 0 0 415.497 2.482 50 30 HEEARN CC(C)(C#N)NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 ZINC000001180536 557230503 /nfs/dbraw/zinc/23/05/03/557230503.db2.gz UMIZFDFWTRGLJI-GOSISDBHSA-N 0 0 401.463 2.360 50 30 HEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1cc(Br)ccc1NC2=O ZINC000006878969 557728409 /nfs/dbraw/zinc/72/84/09/557728409.db2.gz ARTYSPAGNBRVCS-GOSISDBHSA-N 0 0 419.231 2.020 50 30 HEEARN N#Cc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1Cl ZINC000097412093 557799730 /nfs/dbraw/zinc/79/97/30/557799730.db2.gz HMQDFRMIABOUEO-GASCZTMLSA-N 0 0 417.849 2.259 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccn3)n2)c1 ZINC000010870090 558515870 /nfs/dbraw/zinc/51/58/70/558515870.db2.gz DTCZRZLSYBRIRD-UHFFFAOYSA-N 0 0 413.480 2.474 50 30 HEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccnc2)cc1 ZINC000013127546 558519416 /nfs/dbraw/zinc/51/94/16/558519416.db2.gz ITAUPAKDRDKYLC-LJQANCHMSA-N 0 0 412.442 2.068 50 30 HEEARN COC(=O)CCCCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1[nH]c(=O)[nH]c1C ZINC000013304193 558529631 /nfs/dbraw/zinc/52/96/31/558529631.db2.gz SGOUTMOUUXQBNS-FYJGNVAPSA-N 0 0 420.382 2.377 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000013307084 558529902 /nfs/dbraw/zinc/52/99/02/558529902.db2.gz NLZJMHPHPNUICC-HNNXBMFYSA-N 0 0 416.393 2.157 50 30 HEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c(Cl)cccc1Cl ZINC000013687281 558570314 /nfs/dbraw/zinc/57/03/14/558570314.db2.gz POAIFUZSQFEZSJ-ZWTYJZORSA-N 0 0 406.316 2.444 50 30 HEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1c(Cl)cccc1Cl ZINC000013687266 558570382 /nfs/dbraw/zinc/57/03/82/558570382.db2.gz POAIFUZSQFEZSJ-ZCEFIDNFSA-N 0 0 406.316 2.444 50 30 HEEARN COc1ccccc1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21 ZINC000004498796 558612253 /nfs/dbraw/zinc/61/22/53/558612253.db2.gz CFXALYKSMGMSHZ-BUDOKORBSA-N 0 0 405.479 2.228 50 30 HEEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NCc1ccccc1 ZINC000016711087 558801729 /nfs/dbraw/zinc/80/17/29/558801729.db2.gz ABNPDRMUJWTDDE-CQSZACIVSA-N 0 0 408.414 2.110 50 30 HEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1 ZINC000018219676 558833955 /nfs/dbraw/zinc/83/39/55/558833955.db2.gz CTCKJTRNJQPDRR-INIZCTEOSA-N 0 0 419.412 2.487 50 30 HEEARN C=CCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC ZINC000004716226 558915712 /nfs/dbraw/zinc/91/57/12/558915712.db2.gz PYGSJLUVWUMEDS-CQSZACIVSA-N 0 0 406.240 2.462 50 30 HEEARN O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1 ZINC000011990253 559209881 /nfs/dbraw/zinc/20/98/81/559209881.db2.gz JRANOZNGLATVLM-LZWSPWQCSA-N 0 0 406.059 2.414 50 30 HEEARN CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccccc2OC)c1=O ZINC000037557637 559255252 /nfs/dbraw/zinc/25/52/52/559255252.db2.gz KAPRPANACGOPBV-UHFFFAOYSA-N 0 0 401.426 2.297 50 30 HEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)C=Cc3ccccc3)CC2)C(=O)C1 ZINC000100701349 559257598 /nfs/dbraw/zinc/25/75/98/559257598.db2.gz SKJZRTJEBFLBQB-CMDGGOBGSA-N 0 0 409.530 2.276 50 30 HEEARN C[C@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000024148557 559274327 /nfs/dbraw/zinc/27/43/27/559274327.db2.gz XEYVFSDNTXBTOK-HNNXBMFYSA-N 0 0 412.515 2.451 50 30 HEEARN Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]23)cc1 ZINC000008295250 560208103 /nfs/dbraw/zinc/20/81/03/560208103.db2.gz FOVFLADZRUACHW-KSWRQPAISA-N 0 0 414.476 2.097 50 30 biogenic,in-vitro HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)[C@@H]1CCCO1 ZINC000005241959 560549493 /nfs/dbraw/zinc/54/94/93/560549493.db2.gz DYTHVPBTNIIRJX-MIXPVSJYSA-N 0 0 400.909 2.120 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005305609 560563426 /nfs/dbraw/zinc/56/34/26/560563426.db2.gz OGIDRBSEXLGHBH-AMHNQIPVSA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005377396 560574886 /nfs/dbraw/zinc/57/48/86/560574886.db2.gz KKOPDIIOAFGKME-FWSWYPJWSA-N 0 0 412.533 2.351 50 30 HEEARN CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1 ZINC000005693587 560786100 /nfs/dbraw/zinc/78/61/00/560786100.db2.gz MIOWRHLJKGSEKY-UHFFFAOYSA-N 0 0 403.533 2.445 50 30 HEEARN N#CC(C#N)([C@@H]1CC(=O)N(c2ccccc2)C1=O)[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000102364275 560809794 /nfs/dbraw/zinc/80/97/94/560809794.db2.gz UAWWSHXEMKBYQV-QZTJIDSGSA-N 0 0 412.405 2.179 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC ZINC000102486958 560811915 /nfs/dbraw/zinc/81/19/15/560811915.db2.gz YVMYQBJEHXINQZ-NHFXJNLRSA-N 0 0 424.453 2.262 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1 ZINC000102892057 560833061 /nfs/dbraw/zinc/83/30/61/560833061.db2.gz YKIIIZSLVXWTQD-NHFXJNLRSA-N 0 0 424.453 2.262 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000104204031 560849800 /nfs/dbraw/zinc/84/98/00/560849800.db2.gz LFGXJKXMLLVNTK-NHFXJNLRSA-N 0 0 407.470 2.144 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)[C@H]1CCCO1 ZINC000105349072 560870724 /nfs/dbraw/zinc/87/07/24/560870724.db2.gz IQCBCHUIIAGUEU-AOWHTPGVSA-N 0 0 414.936 2.116 50 30 HEEARN CC(=O)Nc1cc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2)ccc1C ZINC000046133489 568429547 /nfs/dbraw/zinc/42/95/47/568429547.db2.gz YEQUGEKNRVHLCX-UHFFFAOYSA-N 0 0 423.517 2.484 50 30 HEEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2)cc1 ZINC000046134119 568429826 /nfs/dbraw/zinc/42/98/26/568429826.db2.gz FTIVWDPQZLDLQW-UHFFFAOYSA-N 0 0 424.501 2.312 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(Br)cc1 ZINC000012377511 568551940 /nfs/dbraw/zinc/55/19/40/568551940.db2.gz YRYJXNDVKWRFKL-CYBMUJFWSA-N 0 0 418.247 2.386 50 30 HEEARN CC(=O)Nc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000020059158 568586910 /nfs/dbraw/zinc/58/69/10/568586910.db2.gz QFGUKUVYQMCHQG-MRXNPFEDSA-N 0 0 414.421 2.197 50 30 HEEARN CCn1c(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)nnc1-c1ccncc1 ZINC000095460190 568620016 /nfs/dbraw/zinc/62/00/16/568620016.db2.gz FDALVZWYKBKSNM-KRWDZBQOSA-N 0 0 413.551 2.144 50 30 HEEARN C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(c3nncn3C(C)C)CC2)c1 ZINC000095461600 568620902 /nfs/dbraw/zinc/62/09/02/568620902.db2.gz YTNSWCHAOCXNTC-UHFFFAOYSA-N 0 0 417.535 2.343 50 30 HEEARN CN(C)c1nccc(CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)n1 ZINC000095463231 568621975 /nfs/dbraw/zinc/62/19/75/568621975.db2.gz IYAMQKFNZRBQBW-UHFFFAOYSA-N 0 0 421.461 2.195 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000254019901 568756047 /nfs/dbraw/zinc/75/60/47/568756047.db2.gz ZOCUOMKMBMEYQV-ZWFOANJWSA-N 0 0 420.477 2.221 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C ZINC000257349984 568817726 /nfs/dbraw/zinc/81/77/26/568817726.db2.gz TWTQAUNDMFWPEE-CUFITXDISA-N 0 0 406.519 2.385 50 30 HEEARN C[C@@H](Sc1nnc(-c2cccs2)n1CC(N)=O)C(=O)Nc1ccccc1C#N ZINC000029628293 568827786 /nfs/dbraw/zinc/82/77/86/568827786.db2.gz MVQPJFIABCRYQL-LLVKDONJSA-N 0 0 412.500 2.483 50 30 HEEARN COCCCn1cc(C#N)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O ZINC000003116896 568856470 /nfs/dbraw/zinc/85/64/70/568856470.db2.gz MSDWLFFUJVTADA-UHFFFAOYSA-N 0 0 402.760 2.034 50 30 HEEARN COc1ccccc1NC(=O)C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158014 568862709 /nfs/dbraw/zinc/86/27/09/568862709.db2.gz HVNGRNMTOFXNOD-OAHLLOKOSA-N 0 0 403.460 2.340 50 30 HEEARN O=C(N=C1C=CC(C(=O)N=c2[nH]c3ccccc3[nH]2)=CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158262 568862951 /nfs/dbraw/zinc/86/29/51/568862951.db2.gz CEBVAKJXUKBLLK-AWEZNQCLSA-N 0 0 413.459 2.208 50 30 HEEARN COC(=O)C1C=CC(=NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 ZINC000334158307 568862972 /nfs/dbraw/zinc/86/29/72/568862972.db2.gz FTHFSZGJCIXPEC-HNNXBMFYSA-N 0 0 417.487 2.245 50 30 HEEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCn3cccn3)nc2c1=O ZINC000072478018 568920386 /nfs/dbraw/zinc/92/03/86/568920386.db2.gz XYCDMLFNDXTZTO-UHFFFAOYSA-N 0 0 406.446 2.185 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2nnnn21 ZINC000003623440 568920775 /nfs/dbraw/zinc/92/07/75/568920775.db2.gz KOTMEUQPFKYWJW-OAHLLOKOSA-N 0 0 406.358 2.015 50 30 HEEARN C=CCNC(=O)CN1CCN(CCCc2nc(-c3ccc(C)c(F)c3)no2)CC1 ZINC000058573052 568928758 /nfs/dbraw/zinc/92/87/58/568928758.db2.gz IJDKZZGITFGXLP-UHFFFAOYSA-N 0 0 401.486 2.037 50 30 HEEARN CN(C)c1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000003999841 568932052 /nfs/dbraw/zinc/93/20/52/568932052.db2.gz CKMKXQLJADMSOB-BZLIYVJTSA-N 0 0 401.470 2.364 50 30 biogenic HEEARN C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000012759219 568943866 /nfs/dbraw/zinc/94/38/66/568943866.db2.gz BOIFKWPYEXQERN-SNVBAGLBSA-N 0 0 407.835 2.043 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1 ZINC000012895586 568997222 /nfs/dbraw/zinc/99/72/22/568997222.db2.gz LJVMKKLWHOQHEG-OAHLLOKOSA-N 0 0 419.499 2.244 50 30 biogenic HEEARN C=CCN1C(=O)/C(=C/c2c(NCCOC)nc3ccccn3c2=O)SC1=S ZINC000013427373 568999745 /nfs/dbraw/zinc/99/97/45/568999745.db2.gz FLHDIQQBEHFOLM-QBFSEMIESA-N 0 0 402.501 2.140 50 30 HEEARN C=CCn1c2nc3ccccn3c(=O)c2cc(S(=O)(=O)c2ccc(C)cc2)c1=N ZINC000100633080 569008178 /nfs/dbraw/zinc/00/81/78/569008178.db2.gz ZWDOCXBPVPXPFQ-UHFFFAOYSA-N 0 0 406.467 2.456 50 30 HEEARN O=S(=O)(c1ccccc1)[C@@H]1[C@H]2[C@@H]3O[C@@H]3[C@@H]([C@H]1S(=O)(=O)c1ccccc1)C21CC1 ZINC000257359250 569013385 /nfs/dbraw/zinc/01/33/85/569013385.db2.gz ZGKNOGYCCWPRKM-UEDNIHKISA-N 0 0 416.520 2.479 50 30 HEEARN Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000012885441 569019479 /nfs/dbraw/zinc/01/94/79/569019479.db2.gz BSWHWGFYKWCHEP-KRWDZBQOSA-N 0 0 413.499 2.167 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000012927288 569023940 /nfs/dbraw/zinc/02/39/40/569023940.db2.gz ICONVUURQJKTNT-UHFFFAOYSA-N 0 0 413.499 2.215 50 30 HEEARN C=CCO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H](O)[C@H]1O ZINC000239563246 569054430 /nfs/dbraw/zinc/05/44/30/569054430.db2.gz ZHUWNCGRUWFHCZ-RKYRPXKFSA-N 0 0 420.502 2.331 50 30 HEEARN N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000006652908 569082339 /nfs/dbraw/zinc/08/23/39/569082339.db2.gz OIHJVEMFAPRQAA-UHFFFAOYSA-N 0 0 405.863 2.485 50 30 HEEARN CCn1cc(C(=O)N[C@H](C(=O)NCCCO)C(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000006759542 569113020 /nfs/dbraw/zinc/11/30/20/569113020.db2.gz NGCXAPVACAPWMO-SFHVURJKSA-N 0 0 417.462 2.418 50 30 HEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)s1 ZINC000006812800 569136814 /nfs/dbraw/zinc/13/68/14/569136814.db2.gz BOKKPIKYPFRXIR-MRXNPFEDSA-N 0 0 417.487 2.263 50 30 HEEARN N#Cc1cccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccccc3F)s2)c1 ZINC000064991796 569149149 /nfs/dbraw/zinc/14/91/49/569149149.db2.gz DENWLPSYMNMUJF-UHFFFAOYSA-N 0 0 417.447 2.280 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c1 ZINC000017056499 569272756 /nfs/dbraw/zinc/27/27/56/569272756.db2.gz POUPIXCOWNAQGP-FQEVSTJZSA-N 0 0 423.469 2.001 50 30 HEEARN N#Cc1cn(C2CC2)c(=O)n(C[C@@H](O)COC(c2ccccc2)c2ccccc2)c1=O ZINC000027206323 569287342 /nfs/dbraw/zinc/28/73/42/569287342.db2.gz ZTXMVAFKHUCZLP-OAQYLSRUSA-N 0 0 417.465 2.384 50 30 HEEARN C=CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O ZINC000002416269 569397426 /nfs/dbraw/zinc/39/74/26/569397426.db2.gz FCJAFJICWRQTNV-CPNJWEJPSA-N 0 0 421.453 2.354 50 30 HEEARN CCCCn1c2nc(CCC(=O)N(C)[C@H](C)C#N)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000328596767 569416100 /nfs/dbraw/zinc/41/61/00/569416100.db2.gz ZULHJQKDAPEJOK-CQSZACIVSA-N 0 0 402.499 2.058 50 30 HEEARN C#CCN1CCCC[C@@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1 ZINC000079013579 569423691 /nfs/dbraw/zinc/42/36/91/569423691.db2.gz QQKKNYUSATXKQE-LJQANCHMSA-N 0 0 407.555 2.397 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1C ZINC000079479805 569431790 /nfs/dbraw/zinc/43/17/90/569431790.db2.gz XTMUFSDXCASQHS-HNNXBMFYSA-N 0 0 419.499 2.211 50 30 HEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1)c1ccccc1O ZINC000008969762 571194372 /nfs/dbraw/zinc/19/43/72/571194372.db2.gz JKUHRZITTNMJJR-BRJLIKDPSA-N 0 0 422.420 2.152 50 30 HEEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000008973291 571197488 /nfs/dbraw/zinc/19/74/88/571197488.db2.gz RRIUNCGUCPAJHL-RELBZOEZSA-N 0 0 423.469 2.375 50 30 HEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000009410300 571255692 /nfs/dbraw/zinc/25/56/92/571255692.db2.gz GTOKUFFJVVAUCD-HTZASDLASA-N 0 0 416.480 2.331 50 30 HEEARN COCCn1c(C)cnc1C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000581816203 1078786398 /nfs/dbraw/zinc/78/63/98/1078786398.db2.gz NRKAGLKAXNTDMH-SFHVURJKSA-N 0 0 402.520 2.353 50 30 HEEARN CC(=O)[C@](C#N)(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl ZINC000040155618 518222109 /nfs/dbraw/zinc/22/21/09/518222109.db2.gz KQYKTESSYCWANR-BDJLRTHQSA-N 0 0 403.287 2.037 50 30 HEEARN C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O ZINC000299755430 518261892 /nfs/dbraw/zinc/26/18/92/518261892.db2.gz CPHFYIIKTIFIRB-XMMPIXPASA-N 0 0 420.465 2.499 50 30 HEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccccc1O ZINC000101122350 518454012 /nfs/dbraw/zinc/45/40/12/518454012.db2.gz CXWZWZLKEXDQLL-QFEZKATASA-N 0 0 418.457 2.208 50 30 HEEARN C/C(Cl)=C\Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033423191 518476140 /nfs/dbraw/zinc/47/61/40/518476140.db2.gz RMAJNBSBPWMPAY-CNXORRMTSA-N 0 0 415.885 2.078 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)NC(C)C)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791842 518854898 /nfs/dbraw/zinc/85/48/98/518854898.db2.gz QSIRHVLEFBQHLK-SFHVURJKSA-N 0 0 402.882 2.213 50 30 HEEARN C=CCNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949942 518896550 /nfs/dbraw/zinc/89/65/50/518896550.db2.gz MCWOPJXSQGKOAH-UHFFFAOYSA-N 0 0 417.893 2.296 50 30 HEEARN C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2cccc(F)c2)c1=O ZINC000049402450 518901191 /nfs/dbraw/zinc/90/11/91/518901191.db2.gz NSTNLOZDRWVCSU-UHFFFAOYSA-N 0 0 407.401 2.399 50 30 HEEARN C=CCNC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)C2=C)CC1 ZINC000065271990 518903132 /nfs/dbraw/zinc/90/31/32/518903132.db2.gz KWGLGQNJBXUISC-UHFFFAOYSA-N 0 0 402.520 2.371 50 30 HEEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)CC(C)C)CC1 ZINC000036211201 518917069 /nfs/dbraw/zinc/91/70/69/518917069.db2.gz TXTDROLZHKKAPI-NRFANRHFSA-N 0 0 415.534 2.381 50 30 HEEARN C=CCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000008072788 518957399 /nfs/dbraw/zinc/95/73/99/518957399.db2.gz BEHBQQWSWWWGQM-ZDUSSCGKSA-N 0 0 405.432 2.465 50 30 HEEARN C=CCn1c(CN(CCOC)C(=O)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031122 519179319 /nfs/dbraw/zinc/17/93/19/519179319.db2.gz PDXFRAHZYXODDO-UHFFFAOYSA-N 0 0 417.531 2.428 50 30 HEEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CNC(=O)c2ccco2)nc1C ZINC000024969106 519197281 /nfs/dbraw/zinc/19/72/81/519197281.db2.gz LYJDZUVFFZRYKJ-UHFFFAOYSA-N 0 0 404.477 2.146 50 30 HEEARN C=CCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccc(F)cc1 ZINC000032945147 519206504 /nfs/dbraw/zinc/20/65/04/519206504.db2.gz KUYUSJFLVLJLNV-UHFFFAOYSA-N 0 0 417.510 2.491 50 30 HEEARN C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000022712421 519287507 /nfs/dbraw/zinc/28/75/07/519287507.db2.gz KAKMFJYNZDTEDN-ZDUSSCGKSA-N 0 0 409.537 2.270 50 30 HEEARN CC(C)Cn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCOCC1 ZINC000039982460 519488648 /nfs/dbraw/zinc/48/86/48/519488648.db2.gz JULYMVHLSOAIJP-BEFAXECRSA-N 0 0 408.572 2.306 50 30 HEEARN CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000032094081 519734764 /nfs/dbraw/zinc/73/47/64/519734764.db2.gz YNVDUUPICIHQDG-FQEVSTJZSA-N 0 0 418.457 2.341 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000253636072 519754849 /nfs/dbraw/zinc/75/48/49/519754849.db2.gz IXQXTLBVUAXXNT-LFKGFNEKSA-N 0 0 422.493 2.300 50 30 HEEARN CCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033908842 520139875 /nfs/dbraw/zinc/13/98/75/520139875.db2.gz ZBOXOZTYQAYUPN-NDENLUEZSA-N 0 0 413.438 2.358 50 30 HEEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000095481047 522714601 /nfs/dbraw/zinc/71/46/01/522714601.db2.gz MLIRYUCBHVFGJI-OYPIUGFMSA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1 ZINC000032682223 523775979 /nfs/dbraw/zinc/77/59/79/523775979.db2.gz YDMUHDKJWQYEOW-KRWDZBQOSA-N 0 0 422.466 2.454 50 30 HEEARN COc1ccc(CCNC(=O)CC2S/C(=N\C3CCCC3)NC2=O)cc1OC ZINC000021132085 523960540 /nfs/dbraw/zinc/96/05/40/523960540.db2.gz LWDWOZQZPPCCIE-QGZVFWFLSA-N 0 0 405.520 2.283 50 30 HEEARN COc1ccc(OC)c(S(=O)(=O)N=C(N)NCCc2c[nH]c3ccccc23)c1 ZINC000022625325 524871743 /nfs/dbraw/zinc/87/17/43/524871743.db2.gz JHCUKIBNSRVCQN-UHFFFAOYSA-N 0 0 402.476 2.021 50 30 HEEARN C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccccc1C#N ZINC000032736574 525878747 /nfs/dbraw/zinc/87/87/47/525878747.db2.gz VERRZMOPANBOLA-INIZCTEOSA-N 0 0 413.474 2.238 50 30 HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@H]2CCCCC[C@@H]2S1 ZINC000041127871 526379531 /nfs/dbraw/zinc/37/95/31/526379531.db2.gz AGTRKEAIPDBKHA-IRXDYDNUSA-N 0 0 415.563 2.431 50 30 HEEARN N#CCCN(C(=O)COC(=O)c1ccccc1OCC(N)=O)c1cccc(Cl)c1 ZINC000032889815 526451098 /nfs/dbraw/zinc/45/10/98/526451098.db2.gz IQRUAHHPTUKJGK-UHFFFAOYSA-N 0 0 415.833 2.308 50 30 HEEARN O=C1N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O ZINC000034695684 527041154 /nfs/dbraw/zinc/04/11/54/527041154.db2.gz FNFQUSOZISJNBT-CEUHLDMKSA-N 0 0 405.322 2.173 50 30 HEEARN Cn1c2cn(/N=C/c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2c(=O)n(C)c1=O ZINC000027571331 527119038 /nfs/dbraw/zinc/11/90/38/527119038.db2.gz YZSCIZCAUFYESE-WSDLNYQXSA-N 0 0 403.398 2.496 50 30 HEEARN Cc1nc2ccccc2c(=O)n1[C@@H](C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000032809665 527157886 /nfs/dbraw/zinc/15/78/86/527157886.db2.gz WQDWILRVVDCFMU-KRWDZBQOSA-N 0 0 415.497 2.482 50 30 HEEARN O=C(Cc1cc2ccccc2[nH]c1=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000040143613 527213189 /nfs/dbraw/zinc/21/31/89/527213189.db2.gz LQIFVQQNXIPCRY-UHFFFAOYSA-N 0 0 424.482 2.180 50 30 HEEARN O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035336344 527376655 /nfs/dbraw/zinc/37/66/55/527376655.db2.gz KZGVFSQCGXJFKH-UHFFFAOYSA-N 0 0 415.397 2.011 50 30 HEEARN O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2Br)c2ccccc21 ZINC000004705162 557584901 /nfs/dbraw/zinc/58/49/01/557584901.db2.gz FEMGIUQQXNEPLH-WOJGMQOQSA-N 0 0 408.277 2.226 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000020219746 558348686 /nfs/dbraw/zinc/34/86/86/558348686.db2.gz UICFILLDXKYFOK-SFHVURJKSA-N 0 0 413.499 2.444 50 30 HEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1 ZINC000013127438 558519096 /nfs/dbraw/zinc/51/90/96/558519096.db2.gz CLDDGNXOTYBOHN-LJQANCHMSA-N 0 0 412.442 2.068 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000010968741 558622508 /nfs/dbraw/zinc/62/25/08/558622508.db2.gz DXVMHHJYEDHEEK-ZDUSSCGKSA-N 0 0 401.488 2.077 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000010968743 558622527 /nfs/dbraw/zinc/62/25/27/558622527.db2.gz DXVMHHJYEDHEEK-CYBMUJFWSA-N 0 0 401.488 2.077 50 30 HEEARN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(O)c1 ZINC000015018857 558703060 /nfs/dbraw/zinc/70/30/60/558703060.db2.gz FNDKESXFDKWRLV-FYJGNVAPSA-N 0 0 407.434 2.309 50 30 HEEARN COC(=O)C(C(=O)CSc1nnnn1Cc1ccccc1)=C1Nc2ccccc2N1 ZINC000016447293 558791469 /nfs/dbraw/zinc/79/14/69/558791469.db2.gz PEVQVWYDXUYAEW-UHFFFAOYSA-N 0 0 422.470 2.305 50 30 HEEARN N#Cc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc2c1CCCC2 ZINC000004680933 558893519 /nfs/dbraw/zinc/89/35/19/558893519.db2.gz HCRLFRISRPYJMC-UHFFFAOYSA-N 0 0 401.469 2.282 50 30 HEEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1=NCCS1 ZINC000004736038 559034900 /nfs/dbraw/zinc/03/49/00/559034900.db2.gz WSOIFNVNZBTAOA-UHFFFAOYSA-N 0 0 403.533 2.375 50 30 HEEARN CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)N=C1NCCS1 ZINC000004736570 559036523 /nfs/dbraw/zinc/03/65/23/559036523.db2.gz ZJXWTFFSMBVQHH-UHFFFAOYSA-N 0 0 418.548 2.099 50 30 HEEARN O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O ZINC000097944303 559124603 /nfs/dbraw/zinc/12/46/03/559124603.db2.gz XCEBOJWFQSQZKR-UHFFFAOYSA-N 0 0 402.406 2.320 50 30 HEEARN CN(C)c1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004867679 559193798 /nfs/dbraw/zinc/19/37/98/559193798.db2.gz GHFYDRPAKBGUBP-KRWDZBQOSA-N 0 0 408.502 2.351 50 30 HEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(OC)c(Cl)c2)n(C)c1=O ZINC000004945165 559213895 /nfs/dbraw/zinc/21/38/95/559213895.db2.gz IUHSYLDUDWSKPD-UHFFFAOYSA-N 0 0 401.854 2.287 50 30 HEEARN COc1ccc(CCn2c3nc4ccccn4c(=O)c3cc(C#N)c2=N)cc1OC ZINC000100753701 559263532 /nfs/dbraw/zinc/26/35/32/559263532.db2.gz LBHLZGUFAJAVRH-UHFFFAOYSA-N 0 0 401.426 2.260 50 30 biogenic HEEARN C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005204910 560539044 /nfs/dbraw/zinc/53/90/44/560539044.db2.gz LDKZUVYESXOJFQ-OFXSGMSSSA-N 0 0 400.909 2.002 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)[C@@H]1CCCO1 ZINC000005241937 560549519 /nfs/dbraw/zinc/54/95/19/560549519.db2.gz JMYXXHYELQOIDT-NEIYXTIMSA-N 0 0 414.936 2.116 50 30 HEEARN C=CCn1c(C)cc(C(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)c1C ZINC000005271611 560561035 /nfs/dbraw/zinc/56/10/35/560561035.db2.gz ODVKWJPRZQYHLO-UHFFFAOYSA-N 0 0 405.520 2.366 50 30 HEEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000005377355 560574915 /nfs/dbraw/zinc/57/49/15/560574915.db2.gz LSBSXXISBAPAEN-APQWFKGBSA-N 0 0 410.517 2.453 50 30 HEEARN COc1ccccc1C(=O)NCCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000017842924 560729299 /nfs/dbraw/zinc/72/92/99/560729299.db2.gz UTYXYWQFOPJXFF-UHFFFAOYSA-N 0 0 406.486 2.031 50 30 HEEARN COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N ZINC000206806149 560748566 /nfs/dbraw/zinc/74/85/66/560748566.db2.gz SWSGSLWNGVCDJY-GOEBONIOSA-N 0 0 404.419 2.081 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000102544589 560814578 /nfs/dbraw/zinc/81/45/78/560814578.db2.gz XTGCYMYKDHMXTG-IBOXJLQUSA-N 0 0 418.427 2.087 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 ZINC000102514452 560815294 /nfs/dbraw/zinc/81/52/94/560815294.db2.gz SLNLYZOHXRQTEY-GHNGSUTGSA-N 0 0 413.499 2.287 50 30 HEEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000102676604 560820929 /nfs/dbraw/zinc/82/09/29/560820929.db2.gz KLPLRHOHCVEVGV-DRYFDLRVSA-N 0 0 409.316 2.241 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1 ZINC000102871894 560830158 /nfs/dbraw/zinc/83/01/58/560830158.db2.gz WGCAIBSULWKLMI-LFVOPCPISA-N 0 0 411.410 2.232 50 30 HEEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000102858489 560831170 /nfs/dbraw/zinc/83/11/70/560831170.db2.gz MEHHZVOUEKKEBV-GROYHEBESA-N 0 0 403.818 2.468 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)[C@H]1CCCO1 ZINC000105350037 560870704 /nfs/dbraw/zinc/87/07/04/560870704.db2.gz XIKWUKBTBCTIIE-IFMMWNIESA-N 0 0 400.909 2.120 50 30 HEEARN Cc1cc(C)n2nc(CCCNC(=O)CCS(=O)(=O)C3CCCC3)c(C#N)c2n1 ZINC000048231954 568433500 /nfs/dbraw/zinc/43/35/00/568433500.db2.gz RXMDUAFMLZALIK-UHFFFAOYSA-N 0 0 417.535 2.014 50 30 HEEARN CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000020168607 568591761 /nfs/dbraw/zinc/59/17/61/568591761.db2.gz WQCOYXOBNPFPNI-UHFFFAOYSA-N 0 0 404.426 2.069 50 30 HEEARN N#Cc1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1 ZINC000095465244 568623053 /nfs/dbraw/zinc/62/30/53/568623053.db2.gz KJMRHHGHCXHVKE-SFHVURJKSA-N 0 0 402.470 2.034 50 30 HEEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCOCC1 ZINC000012421067 568720693 /nfs/dbraw/zinc/72/06/93/568720693.db2.gz LFZBSGNNBLBPKT-UHFFFAOYSA-N 0 0 402.476 2.224 50 30 HEEARN CN1c2ccc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)c3cccc(c23)C1=O ZINC000002866620 568726435 /nfs/dbraw/zinc/72/64/35/568726435.db2.gz IMKUGUJBGXQFKR-UHFFFAOYSA-N 0 0 408.391 2.346 50 30 HEEARN N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(CCc2ccccn2)CC1 ZINC000096346230 568737668 /nfs/dbraw/zinc/73/76/68/568737668.db2.gz VXGPEJXNWZSRNN-UHFFFAOYSA-N 0 0 423.498 2.157 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000002485562 568775106 /nfs/dbraw/zinc/77/51/06/568775106.db2.gz WQWMPWIKSDFTNT-JOCHJYFZSA-N 0 0 410.401 2.181 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000257349985 568817784 /nfs/dbraw/zinc/81/77/84/568817784.db2.gz TWTQAUNDMFWPEE-IWVRSHLXSA-N 0 0 406.519 2.385 50 30 HEEARN CC(=O)OC[C@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257356045 568817886 /nfs/dbraw/zinc/81/78/86/568817886.db2.gz FJSXDWMCUAMJMB-USJUVAGOSA-N 0 0 402.487 2.128 50 30 HEEARN CC(=O)OC[C@@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257356122 568818098 /nfs/dbraw/zinc/81/80/98/568818098.db2.gz FYYJWGJXCGWAHJ-ZVJQGNKKSA-N 0 0 404.503 2.352 50 30 HEEARN CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000082055779 568819067 /nfs/dbraw/zinc/81/90/67/568819067.db2.gz UDBQRKSXRXNOIF-AWEZNQCLSA-N 0 0 412.899 2.265 50 30 HEEARN CN(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 ZINC000030108878 568857405 /nfs/dbraw/zinc/85/74/05/568857405.db2.gz MXMXPGDGJGVBQC-UHFFFAOYSA-N 0 0 413.503 2.059 50 30 HEEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000058161393 568894419 /nfs/dbraw/zinc/89/44/19/568894419.db2.gz RGIBUPXFRNTTLJ-HNNXBMFYSA-N 0 0 416.478 2.031 50 30 HEEARN Cc1ccccc1Cn1c(N=NCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000254877515 568926782 /nfs/dbraw/zinc/92/67/82/568926782.db2.gz SWQAKYIVUSVAIP-UHFFFAOYSA-N 0 0 420.448 2.376 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccc(C(F)(F)F)n3)CC2)o1 ZINC000031530141 568927415 /nfs/dbraw/zinc/92/74/15/568927415.db2.gz LNWYPJLPFYDCPS-UHFFFAOYSA-N 0 0 412.397 2.104 50 30 HEEARN COc1cc(/C=N/N2CC(=O)N3CCc4c5ccccc5[nH]c4[C@]3(C)C2=O)ccc1O ZINC000004045864 568936244 /nfs/dbraw/zinc/93/62/44/568936244.db2.gz AZVDQTUZTHUPIO-AMFJNGDOSA-N 0 0 418.453 2.358 50 30 biogenic HEEARN CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(N)(=O)=O)c2)cc1OCC ZINC000001421124 568937855 /nfs/dbraw/zinc/93/78/55/568937855.db2.gz LDGLVELENJGCDY-UHFFFAOYSA-N 0 0 419.459 2.264 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3C=CS(=O)(=O)C3)c(=O)oc2c1 ZINC000009305657 568986305 /nfs/dbraw/zinc/98/63/05/568986305.db2.gz BIUDCEJBYIXYTB-AWEZNQCLSA-N 0 0 403.456 2.026 50 30 HEEARN C=CCN1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000012747073 568996192 /nfs/dbraw/zinc/99/61/92/568996192.db2.gz JNPWXPADXURJRM-KAMYIIQDSA-N 0 0 416.528 2.448 50 30 HEEARN C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000015063402 569004458 /nfs/dbraw/zinc/00/44/58/569004458.db2.gz WYZQIHYNNMOTQT-HXUWFJFHSA-N 0 0 403.567 2.461 50 30 HEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)C1=O ZINC000016805173 569005462 /nfs/dbraw/zinc/00/54/62/569005462.db2.gz YXZIFWVHXMKNFV-ZCXUNETKSA-N 0 0 416.462 2.277 50 30 HEEARN CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)ccc1Cl ZINC000012850022 569010368 /nfs/dbraw/zinc/01/03/68/569010368.db2.gz XEYOGZRTUGHOGY-LLVKDONJSA-N 0 0 421.862 2.304 50 30 HEEARN NC(=O)[C@@H]1CC(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)=NN1c1ccc(F)cc1 ZINC000012920962 569023142 /nfs/dbraw/zinc/02/31/42/569023142.db2.gz ICZUSYKCFMZULX-HNNXBMFYSA-N 0 0 411.372 2.458 50 30 HEEARN CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000012949886 569029495 /nfs/dbraw/zinc/02/94/95/569029495.db2.gz LHGIXHHQWBOIGD-UHFFFAOYSA-N 0 0 422.484 2.165 50 30 HEEARN COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)cc1 ZINC000575611582 569032478 /nfs/dbraw/zinc/03/24/78/569032478.db2.gz DFZUACWTTGXAJP-MRXNPFEDSA-N 0 0 416.459 2.364 50 30 HEEARN CC(C)OC(=O)C1=c2/c(=C/c3ccco3)c(N)c(C#N)n2C(=O)[C@H](c2ccco2)S1 ZINC000016400170 569041166 /nfs/dbraw/zinc/04/11/66/569041166.db2.gz ADIUCRIVNMRFGG-FUNAXGEOSA-N 0 0 423.450 2.145 50 30 HEEARN C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1 ZINC000001810799 569056104 /nfs/dbraw/zinc/05/61/04/569056104.db2.gz PDFXVHDGUILPGX-XMHGGMMESA-N 0 0 403.463 2.215 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000006786531 569061178 /nfs/dbraw/zinc/06/11/78/569061178.db2.gz VHLUVHVBYMDJFH-IBGZPJMESA-N 0 0 413.426 2.283 50 30 biogenic HEEARN Cc1nc(Cn2c3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc3oc2=O)no1 ZINC000064946853 569128529 /nfs/dbraw/zinc/12/85/29/569128529.db2.gz FQUQTTMBSVBVPU-UHFFFAOYSA-N 0 0 411.399 2.007 50 30 HEEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCO ZINC000006810743 569135772 /nfs/dbraw/zinc/13/57/72/569135772.db2.gz JSQPWABCHUADAO-HSZRJFAPSA-N 0 0 402.406 2.017 50 30 HEEARN C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CC(=O)Nc2cccc(C#N)c2)n1 ZINC000065076685 569169896 /nfs/dbraw/zinc/16/98/96/569169896.db2.gz UYEPMWWIONRCAH-OAHLLOKOSA-N 0 0 413.437 2.345 50 30 HEEARN C=CCn1c(=O)c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2cccnc21 ZINC000065113328 569180739 /nfs/dbraw/zinc/18/07/39/569180739.db2.gz KSZOEOKXILIJKA-UHFFFAOYSA-N 0 0 403.486 2.259 50 30 HEEARN COc1ccccc1NC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000006918237 569181542 /nfs/dbraw/zinc/18/15/42/569181542.db2.gz FJRXYNGILRIARE-NVXWUHKLSA-N 0 0 417.512 2.437 50 30 HEEARN N#Cc1ccc(NC(=O)Cn2nc3c(Oc4cccc(F)c4)nccn3c2=O)cc1 ZINC000065150744 569184217 /nfs/dbraw/zinc/18/42/17/569184217.db2.gz SIEADLDUUZKZAF-UHFFFAOYSA-N 0 0 404.361 2.333 50 30 HEEARN CCn1cc(CCN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2cccnc21 ZINC000065164842 569189396 /nfs/dbraw/zinc/18/93/96/569189396.db2.gz SYDPOQPKSPKLDN-UHFFFAOYSA-N 0 0 423.542 2.477 50 30 HEEARN COC(=O)c1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000013123770 569211262 /nfs/dbraw/zinc/21/12/62/569211262.db2.gz YKOVKSMBUPWZQV-OAHLLOKOSA-N 0 0 414.418 2.113 50 30 HEEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1 ZINC000036627648 569212153 /nfs/dbraw/zinc/21/21/53/569212153.db2.gz FPOZBCBEGKDZCT-UHFFFAOYSA-N 0 0 417.535 2.386 50 30 HEEARN C=CCNC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)C2=C)CC1 ZINC000065271983 569215518 /nfs/dbraw/zinc/21/55/18/569215518.db2.gz ISDCIIJWAOGELH-UHFFFAOYSA-N 0 0 406.483 2.202 50 30 HEEARN O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1n[nH]c(C(F)(F)F)n1 ZINC000071285653 569252174 /nfs/dbraw/zinc/25/21/74/569252174.db2.gz HYHUWIRYJNWUJT-UHFFFAOYSA-N 0 0 415.351 2.082 50 30 HEEARN C#CCN(CC1CC1)C(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1 ZINC000089991178 569271120 /nfs/dbraw/zinc/27/11/20/569271120.db2.gz RKADMSKMPYOJJX-UHFFFAOYSA-N 0 0 404.532 2.358 50 30 HEEARN O=C1CN(/N=C/c2ccc3c(c2)OCO3)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002147905 569289756 /nfs/dbraw/zinc/28/97/56/569289756.db2.gz NKDWEXWVDFDQCK-DMYCNYMVSA-N 0 0 402.410 2.026 50 30 biogenic HEEARN C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 ZINC000007633831 569297939 /nfs/dbraw/zinc/29/79/39/569297939.db2.gz ROTZKZHOIYFCTB-ZFWWWQNUSA-N 0 0 412.581 2.296 50 30 HEEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002256316 569326272 /nfs/dbraw/zinc/32/62/72/569326272.db2.gz VKHKTMVQJKVGFU-ZXGJNYTGSA-N 0 0 415.457 2.353 50 30 HEEARN C=CCOC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc21 ZINC000002304362 569372314 /nfs/dbraw/zinc/37/23/14/569372314.db2.gz OHIJWSLVZKADMX-UHFFFAOYSA-N 0 0 423.454 2.146 50 30 HEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccccc4OC)nn3c2=O)C1=O ZINC000002335118 569375984 /nfs/dbraw/zinc/37/59/84/569375984.db2.gz UKFRLQRQJLBRNI-ZCXUNETKSA-N 0 0 416.462 2.277 50 30 HEEARN C=C(C)COc1ccc([C@@H](CC(N)=O)C2C(=O)NC=C(C(=O)OC)C2=O)cc1OC ZINC000253623721 569383181 /nfs/dbraw/zinc/38/31/81/569383181.db2.gz IVMPQYRUVSNTDS-CYBMUJFWSA-N 0 0 416.430 2.250 50 30 biogenic HEEARN C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O ZINC000002416270 569397366 /nfs/dbraw/zinc/39/73/66/569397366.db2.gz FCJAFJICWRQTNV-UYRXBGFRSA-N 0 0 421.453 2.354 50 30 HEEARN COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1C#N ZINC000037867294 569401825 /nfs/dbraw/zinc/40/18/25/569401825.db2.gz OLWZFLDFQUBIPT-UHFFFAOYSA-N 0 0 411.487 2.329 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1C ZINC000079479802 569431774 /nfs/dbraw/zinc/43/17/74/569431774.db2.gz XTMUFSDXCASQHS-OAHLLOKOSA-N 0 0 419.499 2.211 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccs3)CC2)cc1 ZINC000012756630 571044731 /nfs/dbraw/zinc/04/47/31/571044731.db2.gz XPZAPENWOUFHQJ-UHFFFAOYSA-N 0 0 403.529 2.379 50 30 HEEARN C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C ZINC000008704302 571102881 /nfs/dbraw/zinc/10/28/81/571102881.db2.gz SNFVDWSLIUVMOW-UHFFFAOYSA-N 0 0 412.881 2.370 50 30 HEEARN CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1C ZINC000039570120 571133488 /nfs/dbraw/zinc/13/34/88/571133488.db2.gz HMGOGVQOUYGIAD-QFIPXVFZSA-N 0 0 422.441 2.330 50 30 HEEARN Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000040120602 571176700 /nfs/dbraw/zinc/17/67/00/571176700.db2.gz NFTAFSIEJWKUOJ-UHFFFAOYSA-N 0 0 402.462 2.192 50 30 HEEARN C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000009125637 571226463 /nfs/dbraw/zinc/22/64/63/571226463.db2.gz PJIGBANBRGAJIK-QGZVFWFLSA-N 0 0 419.279 2.169 50 30 HEEARN COc1cc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc(OC)c1OC(C)=O ZINC000009242494 571240942 /nfs/dbraw/zinc/24/09/42/571240942.db2.gz JLZAWZLTSWRGMA-QGMBQPNBSA-N 0 0 402.436 2.090 50 30 HEEARN C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000009777771 571284994 /nfs/dbraw/zinc/28/49/94/571284994.db2.gz PXURXGHVRCGHNN-QFIPXVFZSA-N 0 0 420.425 2.125 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F ZINC000009963431 571292957 /nfs/dbraw/zinc/29/29/57/571292957.db2.gz WOWUMHUTULAUBX-UHFFFAOYSA-N 0 0 420.391 2.310 50 30 HEEARN O=[N+]([O-])c1cccc(CC=CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1 ZINC000013476399 571308302 /nfs/dbraw/zinc/30/83/02/571308302.db2.gz UWPAZWJXUVZQIY-UZKWDSOLSA-N 0 0 424.465 2.328 50 30 HEEARN N#Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](CC(=O)N2CCOCC2)CCO3)cc1 ZINC000581786692 1078766547 /nfs/dbraw/zinc/76/65/47/1078766547.db2.gz ZCHITDGPKTZFOP-LJQANCHMSA-N 0 0 411.502 2.209 50 30 HEEARN Cc1cc(N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)nc(C(C)C)n1 ZINC000012753513 132366583 /nfs/dbraw/zinc/36/65/83/132366583.db2.gz ZEHIBNGPMIZHLQ-UHFFFAOYSA-N 0 0 422.533 2.367 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCCN3CCOCC3)c(=O)oc2c1 ZINC000020759173 518615896 /nfs/dbraw/zinc/61/58/96/518615896.db2.gz LAPZHSHCLZFXRS-UHFFFAOYSA-N 0 0 414.502 2.437 50 30 biogenic HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(F)cc3Cl)c(=O)c21 ZINC000065132995 518836851 /nfs/dbraw/zinc/83/68/51/518836851.db2.gz HRLCSXMCAATIIK-UHFFFAOYSA-N 0 0 408.842 2.299 50 30 HEEARN C=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2ccc(OC)c(OC)c2)C1 ZINC000037611782 518904193 /nfs/dbraw/zinc/90/41/93/518904193.db2.gz UYHLLWWTUWCMPJ-GOSISDBHSA-N 0 0 419.522 2.398 50 30 HEEARN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 ZINC000056337289 519056946 /nfs/dbraw/zinc/05/69/46/519056946.db2.gz CJTRKAZLMHLWGR-UHFFFAOYSA-N 0 0 415.515 2.440 50 30 HEEARN C=CCSc1nnc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)s1 ZINC000016695016 519086687 /nfs/dbraw/zinc/08/66/87/519086687.db2.gz LHTFNMSIOSLTFV-QGZVFWFLSA-N 0 0 403.489 2.222 50 30 HEEARN C=CCc1ccccc1OC[C@H](O)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000032899636 519146941 /nfs/dbraw/zinc/14/69/41/519146941.db2.gz ZPGIILWHOCAGRU-RTBURBONSA-N 0 0 405.516 2.437 50 30 HEEARN C=CCn1c(=O)c(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc2cccnc21 ZINC000064579098 519154555 /nfs/dbraw/zinc/15/45/55/519154555.db2.gz MOIDAYYXEYQPEB-UHFFFAOYSA-N 0 0 411.412 2.218 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C ZINC000257357050 519755412 /nfs/dbraw/zinc/75/54/12/519755412.db2.gz LUROGHOZLOFASD-QIRVBROGSA-N 0 0 400.471 2.049 50 30 HEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)Nc3ccccc3)CC2)C(=O)C1 ZINC000100567660 520253996 /nfs/dbraw/zinc/25/39/96/520253996.db2.gz PNCRBYNKMIDLOQ-UHFFFAOYSA-N 0 0 414.575 2.433 50 30 HEEARN COc1ccc(-c2csc(C3=C(N)N(CCNc4ncccn4)CC3=O)n2)cc1 ZINC000218465866 523163288 /nfs/dbraw/zinc/16/32/88/523163288.db2.gz DJQRPYZIUGPFRM-UHFFFAOYSA-N 0 0 408.487 2.233 50 30 HEEARN COCCN(CCC(=O)Nc1sccc1C#N)Cc1nc2ccccc2c(=O)[nH]1 ZINC000032664982 523690134 /nfs/dbraw/zinc/69/01/34/523690134.db2.gz XFRPASJAFAFCHU-UHFFFAOYSA-N 0 0 411.487 2.333 50 30 HEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000101316348 523970142 /nfs/dbraw/zinc/97/01/42/523970142.db2.gz YRDPOAYTCGEIKR-CYXMAGCYSA-N 0 0 417.458 2.391 50 30 HEEARN COc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1F ZINC000025458476 524000079 /nfs/dbraw/zinc/00/00/79/524000079.db2.gz STLATTVSUOUSQD-UHFFFAOYSA-N 0 0 405.451 2.298 50 30 HEEARN COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1OC ZINC000030874858 524040758 /nfs/dbraw/zinc/04/07/58/524040758.db2.gz YQYVMSXOIMSAOE-UHFFFAOYSA-N 0 0 424.910 2.012 50 30 HEEARN C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000009125636 525903387 /nfs/dbraw/zinc/90/33/87/525903387.db2.gz PJIGBANBRGAJIK-KRWDZBQOSA-N 0 0 419.279 2.169 50 30 HEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000033782669 525966105 /nfs/dbraw/zinc/96/61/05/525966105.db2.gz VZQPOTAEJBPHBL-QRVIBDJDSA-N 0 0 402.458 2.236 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4ccncc4)CC3)c2c1 ZINC000040266659 526474571 /nfs/dbraw/zinc/47/45/71/526474571.db2.gz MXJQBKAYHBRJBO-OAQYLSRUSA-N 0 0 405.458 2.409 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4cccnc4)CC3)c2c1 ZINC000040287001 526474973 /nfs/dbraw/zinc/47/49/73/526474973.db2.gz ACANHMNLLKEWJL-OAQYLSRUSA-N 0 0 405.458 2.409 50 30 HEEARN Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040283276 526752603 /nfs/dbraw/zinc/75/26/03/526752603.db2.gz LOTGDLVYJDXXIX-UHFFFAOYSA-N 0 0 419.507 2.041 50 30 HEEARN O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1 ZINC000020767109 526768293 /nfs/dbraw/zinc/76/82/93/526768293.db2.gz AHRJZNZFSBOQKY-UHFFFAOYSA-N 0 0 414.437 2.399 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000104198883 526953191 /nfs/dbraw/zinc/95/31/91/526953191.db2.gz BETJGSIATJUFCP-SELCWUDQSA-N 0 0 400.406 2.173 50 30 HEEARN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S ZINC000002253413 535425149 /nfs/dbraw/zinc/42/51/49/535425149.db2.gz ONNDDRJVBNCZNA-ZROIWOOFSA-N 0 0 420.585 2.340 50 30 HEEARN COCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002250993 557331335 /nfs/dbraw/zinc/33/13/35/557331335.db2.gz HUFNLRZVFYFKKD-DHRITJCHSA-N 0 0 418.457 2.434 50 30 HEEARN COc1ccc(N2CCN(C3=C(NC(C)=O)C(=O)c4ccccc4C3=O)CC2)cc1 ZINC000004184271 557526120 /nfs/dbraw/zinc/52/61/20/557526120.db2.gz ODONGHMKHSCRBM-UHFFFAOYSA-N 0 0 405.454 2.244 50 30 HEEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004212851 557529210 /nfs/dbraw/zinc/52/92/10/557529210.db2.gz WBGKWQHBNHJJPZ-LECWWXJVSA-N 0 0 416.514 2.327 50 30 fda HEEARN C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1 ZINC000002733723 557755148 /nfs/dbraw/zinc/75/51/48/557755148.db2.gz AVMQVKKMJSTFBH-UHFFFAOYSA-N 0 0 403.895 2.341 50 30 HEEARN N=C(CS(=O)(=O)c1ccccc1)NOS(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000008626684 557797577 /nfs/dbraw/zinc/79/75/77/557797577.db2.gz KMKYHMWQBKLWCJ-UHFFFAOYSA-N 0 0 423.299 2.445 50 30 HEEARN O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014128603 558623522 /nfs/dbraw/zinc/62/35/22/558623522.db2.gz RSSBOGFFCZLMFS-KRWDZBQOSA-N 0 0 413.455 2.398 50 30 HEEARN C=CCN1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000015890520 558760856 /nfs/dbraw/zinc/76/08/56/558760856.db2.gz LDKZUVYESXOJFQ-IAOFPLEJSA-N 0 0 400.909 2.002 50 30 HEEARN N#CCc1ccc(NC(=O)COC(=O)Cn2cnc3c4ccccc4oc3c2=O)cc1 ZINC000017152707 558824292 /nfs/dbraw/zinc/82/42/92/558824292.db2.gz LKQCOEPRDYZRGY-UHFFFAOYSA-N 0 0 416.393 2.391 50 30 HEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1 ZINC000018219673 558834025 /nfs/dbraw/zinc/83/40/25/558834025.db2.gz NSMOHLUDMMFEJU-INIZCTEOSA-N 0 0 401.422 2.348 50 30 HEEARN N#CCn1c(CN2CCCC[C@@H]2C(N)=O)nc2scc(-c3ccccc3)c2c1=O ZINC000058135546 558901069 /nfs/dbraw/zinc/90/10/69/558901069.db2.gz JQYHEKGLHTYTBW-MRXNPFEDSA-N 0 0 407.499 2.488 50 30 HEEARN Cn1c2nc(N=NCc3ccccc3O)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000004730115 558986786 /nfs/dbraw/zinc/98/67/86/558986786.db2.gz CPQCLDJXBAJNCY-OEAKJJBVSA-N 0 0 418.457 2.208 50 30 HEEARN C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014196465 559155520 /nfs/dbraw/zinc/15/55/20/559155520.db2.gz HTKAFUPDRUTERP-CYBMUJFWSA-N 0 0 424.896 2.038 50 30 HEEARN COCCOC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2 ZINC000004918775 559204657 /nfs/dbraw/zinc/20/46/57/559204657.db2.gz CZINTEKUPMGDLQ-UHFFFAOYSA-N 0 0 400.387 2.093 50 30 HEEARN C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1[C@@H]1COc2ccccc2O1 ZINC000004936648 559211878 /nfs/dbraw/zinc/21/18/78/559211878.db2.gz WZPSDMZKQZLMPM-HNNXBMFYSA-N 0 0 417.491 2.305 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1 ZINC000005045394 559236473 /nfs/dbraw/zinc/23/64/73/559236473.db2.gz HLBIGFNDTZVHOL-HXUWFJFHSA-N 0 0 423.469 2.001 50 30 HEEARN C=C(C)CN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C ZINC000005148233 559252999 /nfs/dbraw/zinc/25/29/99/559252999.db2.gz VKBFWPPZGFKTGP-UHFFFAOYSA-N 0 0 422.464 2.412 50 30 HEEARN Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@H]2[C@@H]2COC(C)(C)O2)cc1 ZINC000008295249 560208090 /nfs/dbraw/zinc/20/80/90/560208090.db2.gz FOVFLADZRUACHW-FIDHJVLJSA-N 0 0 414.476 2.097 50 30 biogenic,in-vitro HEEARN COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000005629879 560634874 /nfs/dbraw/zinc/63/48/74/560634874.db2.gz GKJHNECWHQKBQS-UHFFFAOYSA-N 0 0 415.471 2.369 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100874591 560761446 /nfs/dbraw/zinc/76/14/46/560761446.db2.gz VQEBHXYIUDICLS-ZPHPHTNESA-N 0 0 418.456 2.186 50 30 HEEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100910205 560762603 /nfs/dbraw/zinc/76/26/03/560762603.db2.gz NXLSIZRVEMUETG-FCQUAONHSA-N 0 0 419.462 2.458 50 30 HEEARN N#CC(C#N)([C@H]1CC(=O)N(c2ccccc2)C1=O)[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000102364277 560809796 /nfs/dbraw/zinc/80/97/96/560809796.db2.gz UAWWSHXEMKBYQV-ROUUACIJSA-N 0 0 412.405 2.179 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102544741 560814548 /nfs/dbraw/zinc/81/45/48/560814548.db2.gz MNKXQHZEBOCBLJ-SELCWUDQSA-N 0 0 412.398 2.025 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102548306 560814771 /nfs/dbraw/zinc/81/47/71/560814771.db2.gz MOGMPXUYNYLWCM-IBOXJLQUSA-N 0 0 418.427 2.087 50 30 HEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 ZINC000019852531 560876360 /nfs/dbraw/zinc/87/63/60/560876360.db2.gz KPICVBAJDSVTPU-UHFFFAOYSA-N 0 0 415.519 2.230 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[N@@H+]3CCCN(c4ncccn4)CC3)c2c1 ZINC000105827530 560877673 /nfs/dbraw/zinc/87/76/73/560877673.db2.gz BYMSUJVSZHQVQG-LJQANCHMSA-N 0 0 406.446 2.198 50 30 HEEARN N#Cc1cccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)c1 ZINC000096105395 568692898 /nfs/dbraw/zinc/69/28/98/568692898.db2.gz KUYDTSIXFKHCJB-UHFFFAOYSA-N 0 0 406.417 2.424 50 30 HEEARN Cc1ccccc1Cn1c(N=NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000254510214 568702497 /nfs/dbraw/zinc/70/24/97/568702497.db2.gz ZXTABESSHAJOCC-UHFFFAOYSA-N 0 0 402.458 2.236 50 30 HEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCNc1ccccc1[N+](=O)[O-] ZINC000025067020 568741533 /nfs/dbraw/zinc/74/15/33/568741533.db2.gz OWVKTVSYGRTJKO-UHFFFAOYSA-N 0 0 407.434 2.287 50 30 HEEARN Cc1c(NC(=S)NN=C2c3ccccc3N(C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000000959309 568758248 /nfs/dbraw/zinc/75/82/48/568758248.db2.gz KVPZXIZPWZPTPD-NKFKGCMQSA-N 0 0 420.498 2.372 50 30 HEEARN CC(C)(C)OC(=O)NC[C@@]1(C)CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000225767376 568781108 /nfs/dbraw/zinc/78/11/08/568781108.db2.gz SIIKATFJZPCISG-OAQYLSRUSA-N 0 0 400.479 2.051 50 30 HEEARN Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O ZINC000029926585 568851790 /nfs/dbraw/zinc/85/17/90/568851790.db2.gz PKFVBXNIPLUPNF-KRWDZBQOSA-N 0 0 416.481 2.196 50 30 HEEARN COc1ccc(CNC(=O)C2=CCC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)cc1 ZINC000334158157 568862720 /nfs/dbraw/zinc/86/27/20/568862720.db2.gz UVZJSHUSVPRAGJ-KRWDZBQOSA-N 0 0 417.487 2.018 50 30 HEEARN CC(=O)N=C1C=CC(=NC(=O)C2=C3CCCCC3N([C@@H]3CCS(=O)(=O)C3)N2)C=C1 ZINC000334158271 568862909 /nfs/dbraw/zinc/86/29/09/568862909.db2.gz CKBAKRDDKAIXIJ-LKTLGICYSA-N 0 0 416.503 2.103 50 30 HEEARN CC(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000003646486 568866225 /nfs/dbraw/zinc/86/62/25/568866225.db2.gz LOMSXJJMAVNVBW-INIZCTEOSA-N 0 0 415.405 2.164 50 30 HEEARN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@]12c1ccccc1NC2=O ZINC000003663007 568866960 /nfs/dbraw/zinc/86/69/60/568866960.db2.gz DMCZPXKWVAASEF-JOCHJYFZSA-N 0 0 412.442 2.422 50 30 HEEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1 ZINC000003315728 568879172 /nfs/dbraw/zinc/87/91/72/568879172.db2.gz QZDHCSQCQDZPDU-UHFFFAOYSA-N 0 0 415.471 2.384 50 30 HEEARN CCOc1cc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)ccc1O ZINC000004046475 568880190 /nfs/dbraw/zinc/88/01/90/568880190.db2.gz SFUYHZVMEHPOAU-AZCDICLMSA-N 0 0 418.453 2.402 50 30 biogenic HEEARN Cc1nnc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)c(C#N)c1C ZINC000058159965 568892697 /nfs/dbraw/zinc/89/26/97/568892697.db2.gz OGZDGCDUWDZWRH-UHFFFAOYSA-N 0 0 405.911 2.438 50 30 HEEARN C#CCN(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O ZINC000060163512 568930293 /nfs/dbraw/zinc/93/02/93/568930293.db2.gz UPDFRGCNPYAKLQ-QHCPKHFHSA-N 0 0 405.429 2.181 50 30 HEEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046140692 568931115 /nfs/dbraw/zinc/93/11/15/568931115.db2.gz BJJXLSAOWNBFEG-UHFFFAOYSA-N 0 0 410.474 2.254 50 30 HEEARN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@H](c1ccc(C#N)cc1)SCC(=O)N2 ZINC000031809777 568932285 /nfs/dbraw/zinc/93/22/85/568932285.db2.gz XVHBGKGDPYFRMV-INIZCTEOSA-N 0 0 402.443 2.493 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000004017125 568933727 /nfs/dbraw/zinc/93/37/27/568933727.db2.gz CJYSJSCPRCQBKR-HNNXBMFYSA-N 0 0 410.430 2.193 50 30 HEEARN CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 ZINC000004083577 568939301 /nfs/dbraw/zinc/93/93/01/568939301.db2.gz OOZLNSVJBRRYGS-GSTOSZRSSA-N 0 0 416.514 2.374 50 30 biogenic HEEARN CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000012760030 568944033 /nfs/dbraw/zinc/94/40/33/568944033.db2.gz GJRNDUISAYOONS-LLVKDONJSA-N 0 0 421.862 2.304 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012761823 568946111 /nfs/dbraw/zinc/94/61/11/568946111.db2.gz MPAAAIOZBHLVAP-ZIAGYGMSSA-N 0 0 406.533 2.486 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000004291638 568959781 /nfs/dbraw/zinc/95/97/81/568959781.db2.gz UZDQDWICXSTZKD-INIZCTEOSA-N 0 0 409.442 2.013 50 30 HEEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1 ZINC000011754027 568992162 /nfs/dbraw/zinc/99/21/62/568992162.db2.gz OWUNGNSIGUFRDZ-FQEVSTJZSA-N 0 0 412.530 2.300 50 30 HEEARN C=CCN1C(=O)/C(=C/c2c(N[C@H](CC)CO)nc3ccccn3c2=O)SC1=S ZINC000016736168 569005413 /nfs/dbraw/zinc/00/54/13/569005413.db2.gz YHXRFQWYKALNGH-XTCQQWIJSA-N 0 0 416.528 2.265 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001505189 569006759 /nfs/dbraw/zinc/00/67/59/569006759.db2.gz VBFOIFRNIAYQEV-HNNXBMFYSA-N 0 0 410.430 2.193 50 30 HEEARN CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl ZINC000012850032 569010356 /nfs/dbraw/zinc/01/03/56/569010356.db2.gz SJVRVCODESNYMR-LLVKDONJSA-N 0 0 421.862 2.304 50 30 HEEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NCCc2ccc(F)cc2)CC1 ZINC000026948952 569061549 /nfs/dbraw/zinc/06/15/49/569061549.db2.gz HCEABHYZPKGQPO-UHFFFAOYSA-N 0 0 423.448 2.426 50 30 HEEARN N#CCCN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc(F)cc1 ZINC000006619698 569074818 /nfs/dbraw/zinc/07/48/18/569074818.db2.gz JEQVTUYAUQSVIZ-UHFFFAOYSA-N 0 0 408.389 2.095 50 30 HEEARN CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1 ZINC000006638345 569077214 /nfs/dbraw/zinc/07/72/14/569077214.db2.gz VFPDDQXIZUKYLM-CQSZACIVSA-N 0 0 415.471 2.429 50 30 HEEARN COc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)cc1 ZINC000169780164 569173961 /nfs/dbraw/zinc/17/39/61/569173961.db2.gz VHOVZCBPAKFUEH-UHFFFAOYSA-N 0 0 413.437 2.473 50 30 HEEARN C#CCNC(=O)CC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)c2cc(OC)ccc21 ZINC000170614995 569247262 /nfs/dbraw/zinc/24/72/62/569247262.db2.gz XFGUHVZRMXYVOO-MRXNPFEDSA-N 0 0 401.463 2.137 50 30 HEEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)sc2C1 ZINC000017090822 569274111 /nfs/dbraw/zinc/27/41/11/569274111.db2.gz OXEBWASXVGDIDB-WMLDXEAASA-N 0 0 416.547 2.006 50 30 HEEARN C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000252441313 569285750 /nfs/dbraw/zinc/28/57/50/569285750.db2.gz PGQOWJBTWKJAQR-HKSBDLOMSA-N 0 0 419.518 2.159 50 30 biogenic HEEARN C(=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1c[nH]c2ccccc12 ZINC000252620392 569304315 /nfs/dbraw/zinc/30/43/15/569304315.db2.gz MDBDXRACFXMTJI-UHFFFAOYSA-N 0 0 407.478 2.077 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O ZINC000007910167 569321570 /nfs/dbraw/zinc/32/15/70/569321570.db2.gz WOPANXNBXQTXAW-UHFFFAOYSA-N 0 0 405.454 2.440 50 30 HEEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000002248793 569324453 /nfs/dbraw/zinc/32/44/53/569324453.db2.gz SUNOPUJUUCVHIZ-SFHVURJKSA-N 0 0 417.469 2.399 50 30 HEEARN N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000002284540 569364400 /nfs/dbraw/zinc/36/44/00/569364400.db2.gz ZARNIAJBXGUBFV-QGZVFWFLSA-N 0 0 420.517 2.388 50 30 HEEARN N#Cc1ncn(-c2ccccc2NC(=O)CS(=O)(=O)CCCc2ccccc2)n1 ZINC000253429782 569368596 /nfs/dbraw/zinc/36/85/96/569368596.db2.gz GHBOHEMPJRKMAT-UHFFFAOYSA-N 0 0 409.471 2.125 50 30 HEEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000253531637 569382669 /nfs/dbraw/zinc/38/26/69/569382669.db2.gz VURDZGGETLOCKM-UHFFFAOYSA-N 0 0 419.401 2.238 50 30 HEEARN CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000253532445 569382806 /nfs/dbraw/zinc/38/28/06/569382806.db2.gz YCEQGEMYOUCHON-KSFWRXLCSA-N 0 0 402.487 2.128 50 30 HEEARN COc1ccc(CCn2c3nc4ccccn4c(=O)c3cc(C#N)c2=O)cc1OC ZINC000002360664 569386452 /nfs/dbraw/zinc/38/64/52/569386452.db2.gz DHMAKPIGAWZVBY-UHFFFAOYSA-N 0 0 402.410 2.141 50 30 HEEARN N#Cc1ccc(CN2CCN(C(=O)CN3c4ccccc4OCCC3=O)CC2)cc1 ZINC000012799997 569403641 /nfs/dbraw/zinc/40/36/41/569403641.db2.gz XKVSGXLVRKPOIJ-UHFFFAOYSA-N 0 0 404.470 2.018 50 30 HEEARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O ZINC000013096513 569408875 /nfs/dbraw/zinc/40/88/75/569408875.db2.gz LBCJJKWKZZZXHK-UHFFFAOYSA-N 0 0 424.379 2.415 50 30 HEEARN COC(=O)CC1(NC(=O)C(=O)Nc2ccc(N3C(=O)CCC3=O)c(C)c2)CCCC1 ZINC000328596542 569416090 /nfs/dbraw/zinc/41/60/90/569416090.db2.gz BDTSXIDINQQTDT-UHFFFAOYSA-N 0 0 415.446 2.229 50 30 HEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1 ZINC000078878342 569421330 /nfs/dbraw/zinc/42/13/30/569421330.db2.gz YXCMSUDHJRSATR-HNNXBMFYSA-N 0 0 423.535 2.232 50 30 HEEARN C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706142 571103615 /nfs/dbraw/zinc/10/36/15/571103615.db2.gz SQOJORZOGFAORD-CQSZACIVSA-N 0 0 410.453 2.417 50 30 HEEARN N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009663361 571277812 /nfs/dbraw/zinc/27/78/12/571277812.db2.gz GUQFENWWFAGPNB-UHFFFAOYSA-N 0 0 419.484 2.200 50 30 HEEARN O=C(NCc1ccc(F)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860296 571288675 /nfs/dbraw/zinc/28/86/75/571288675.db2.gz HRNYOAXVRLRFKT-DLBZAZTESA-N 0 0 419.503 2.245 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3F)CC2)cc1 ZINC000010453035 571303146 /nfs/dbraw/zinc/30/31/46/571303146.db2.gz RKIIVMCCXJUENN-UHFFFAOYSA-N 0 0 401.463 2.163 50 30 HEEARN N#Cc1cccc(C(=O)N2CCC3(CC2)C[C@H](CC(=O)N2CCOCC2)CCO3)c1 ZINC000581785134 1078764933 /nfs/dbraw/zinc/76/49/33/1078764933.db2.gz FGCZGQDTSLAJMQ-SFHVURJKSA-N 0 0 411.502 2.209 50 30 HEEARN COCCn1c(C)cnc1C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000581816202 1078786613 /nfs/dbraw/zinc/78/66/13/1078786613.db2.gz NRKAGLKAXNTDMH-GOSISDBHSA-N 0 0 402.520 2.353 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CC(c3nc(CCOCc4ccccc4)no3)C2)cc1 ZINC000575549368 1076345047 /nfs/dbraw/zinc/34/50/47/1076345047.db2.gz JQSXDHXZGSMYNO-UHFFFAOYSA-N 0 0 424.482 2.489 50 30 HEEARN CC(=CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Cc1ccccc1 ZINC000000711130 132231473 /nfs/dbraw/zinc/23/14/73/132231473.db2.gz XWWGCOKYCHJQCX-HPBPSMLHSA-N 0 0 409.494 2.046 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2C1=O ZINC000008302999 518849743 /nfs/dbraw/zinc/84/97/43/518849743.db2.gz AEKYUBQTPLGDDM-UHFFFAOYSA-N 0 0 407.426 2.188 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000035965328 518854577 /nfs/dbraw/zinc/85/45/77/518854577.db2.gz YEPRMNVNKSSLQV-LJQANCHMSA-N 0 0 416.909 2.461 50 30 HEEARN C=CCN1C[C@@H](C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)CC1=O ZINC000012204273 518871206 /nfs/dbraw/zinc/87/12/06/518871206.db2.gz YYFKULHJBRRMSA-IBGZPJMESA-N 0 0 415.509 2.495 50 30 HEEARN C=CCOC[C@@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207428 518981209 /nfs/dbraw/zinc/98/12/09/518981209.db2.gz SDRDOFBLWUPZPX-AWEZNQCLSA-N 0 0 423.535 2.244 50 30 HEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccco2)cc1 ZINC000009013546 520878171 /nfs/dbraw/zinc/87/81/71/520878171.db2.gz FYLLXNGAZRDKQN-GOSISDBHSA-N 0 0 401.415 2.266 50 30 HEEARN COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OCC#N ZINC000012565568 521933597 /nfs/dbraw/zinc/93/35/97/521933597.db2.gz UKTIFOLVPUPCCG-CSKARUKUSA-N 0 0 423.425 2.180 50 30 HEEARN COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)ccc1OCC#N ZINC000009539996 521935093 /nfs/dbraw/zinc/93/50/93/521935093.db2.gz QZFZOZMCZBTCFJ-QPJJXVBHSA-N 0 0 424.409 2.199 50 30 HEEARN COC(=O)CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000257347332 522922044 /nfs/dbraw/zinc/92/20/44/522922044.db2.gz FFSFZLHBUKCKED-GVOWITTHSA-N 0 0 400.471 2.337 50 30 HEEARN CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC#Cc1ccccc1 ZINC000032899008 525595149 /nfs/dbraw/zinc/59/51/49/525595149.db2.gz OHTRMJQBTCOXCS-SFHVURJKSA-N 0 0 420.531 2.394 50 30 HEEARN C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253527894 525913706 /nfs/dbraw/zinc/91/37/06/525913706.db2.gz PGQOWJBTWKJAQR-UIRXDZBZSA-N 0 0 419.518 2.159 50 30 biogenic HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@H]2CCCC[C@@H]2S1 ZINC000041127863 526379324 /nfs/dbraw/zinc/37/93/24/526379324.db2.gz LFWNWZJGAMBVBB-HOTGVXAUSA-N 0 0 401.536 2.041 50 30 HEEARN O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@H]2CCCC[C@@H]2S1 ZINC000041127881 526414970 /nfs/dbraw/zinc/41/49/70/526414970.db2.gz NUMJHCWRCCFVMK-IRXDYDNUSA-N 0 0 415.563 2.431 50 30 HEEARN N#CC(C#N)([C@H]1CC(=O)N(c2ccccc2)C1=O)[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000018182919 526429308 /nfs/dbraw/zinc/42/93/08/526429308.db2.gz UAWWSHXEMKBYQV-HDICACEKSA-N 0 0 412.405 2.179 50 30 HEEARN N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1 ZINC000009491424 526449150 /nfs/dbraw/zinc/44/91/50/526449150.db2.gz AJNCPBPBJVQSJY-UHFFFAOYSA-N 0 0 422.416 2.485 50 30 HEEARN Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040284305 526752231 /nfs/dbraw/zinc/75/22/31/526752231.db2.gz KYZBTFHLVNRNKV-UHFFFAOYSA-N 0 0 406.464 2.126 50 30 HEEARN O=C1c2ccccc2C2=C1[C@H](c1cccnc1)c1c(=O)[nH]c(N3CCOCC3)nc1N2 ZINC000040382603 527133344 /nfs/dbraw/zinc/13/33/44/527133344.db2.gz QPKGUYWISTULMQ-INIZCTEOSA-N 0 0 413.437 2.167 50 30 HEEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000034706593 527658425 /nfs/dbraw/zinc/65/84/25/527658425.db2.gz DJPMIKKIZQBNLJ-BVGULUMVSA-N 0 0 419.481 2.392 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@H]1CCCO1 ZINC000105348363 527662725 /nfs/dbraw/zinc/66/27/25/527662725.db2.gz DYTHVPBTNIIRJX-IFMMWNIESA-N 0 0 400.909 2.120 50 30 HEEARN CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000004123543 557517227 /nfs/dbraw/zinc/51/72/27/557517227.db2.gz XJFBGUCTWDXUDR-MRXNPFEDSA-N 0 0 409.280 2.066 50 30 HEEARN CC1=C(C(=O)OCCC#N)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 ZINC000004189516 557527027 /nfs/dbraw/zinc/52/70/27/557527027.db2.gz VQNGWPBHDPVEJY-CQSZACIVSA-N 0 0 408.208 2.263 50 30 HEEARN CC(C)(C)S(=O)(=O)C=C(N)NOS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000004344866 557544547 /nfs/dbraw/zinc/54/45/47/557544547.db2.gz PXRGVQMZPLUONO-UHFFFAOYSA-N 0 0 403.309 2.184 50 30 HEEARN c1ccc2cc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2c1 ZINC000004996275 557622719 /nfs/dbraw/zinc/62/27/19/557622719.db2.gz RUSLEEILOHQTEV-XQNSMLJCSA-N 0 0 419.489 2.144 50 30 HEEARN COc1ccc(OCC(=N)NOC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1 ZINC000005325131 557644939 /nfs/dbraw/zinc/64/49/39/557644939.db2.gz KPBUYDSKDULPHI-UHFFFAOYSA-N 0 0 413.352 2.160 50 30 HEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1cc(Br)ccc1NC2=O ZINC000006878968 557728451 /nfs/dbraw/zinc/72/84/51/557728451.db2.gz ARTYSPAGNBRVCS-SFHVURJKSA-N 0 0 419.231 2.020 50 30 HEEARN CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1 ZINC000010601410 557798868 /nfs/dbraw/zinc/79/88/68/557798868.db2.gz DCFMBSYCBPWDBB-CYBMUJFWSA-N 0 0 401.444 2.040 50 30 HEEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nccs1 ZINC000072191647 558563510 /nfs/dbraw/zinc/56/35/10/558563510.db2.gz FJKPTWTYDUFKGH-UHFFFAOYSA-N 0 0 404.477 2.174 50 30 HEEARN C=CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000004519585 558638013 /nfs/dbraw/zinc/63/80/13/558638013.db2.gz UDUNKIUEDIJSAT-OAHLLOKOSA-N 0 0 412.920 2.335 50 30 HEEARN COC(=O)Cn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000014248842 558649143 /nfs/dbraw/zinc/64/91/43/558649143.db2.gz MBFVELJXVAHVKZ-RBZFPXEDSA-N 0 0 416.503 2.105 50 30 HEEARN O=C(NCCc1ccccc1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000004598374 558834402 /nfs/dbraw/zinc/83/44/02/558834402.db2.gz FGHNHSGGELYZHE-ROUUACIJSA-N 0 0 415.540 2.149 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000019138817 558846381 /nfs/dbraw/zinc/84/63/81/558846381.db2.gz CBAHBNDGYYARGB-FQEVSTJZSA-N 0 0 407.470 2.301 50 30 HEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000013721660 558859002 /nfs/dbraw/zinc/85/90/02/558859002.db2.gz YTPPOJQMBRBIEL-FQEVSTJZSA-N 0 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C=CCNC(=O)C1=NO[C@H](CNC(=O)c2c(C)onc2-c2ccccc2Cl)C1 ZINC000004073648 568937906 /nfs/dbraw/zinc/93/79/06/568937906.db2.gz SLJGLAUYNRRNKU-LBPRGKRZSA-N 0 0 402.838 2.480 50 30 HEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012761829 568946149 /nfs/dbraw/zinc/94/61/49/568946149.db2.gz MPAAAIOZBHLVAP-UONOGXRCSA-N 0 0 406.533 2.486 50 30 HEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(N(C)C)cc1 ZINC000004168530 568963454 /nfs/dbraw/zinc/96/34/54/568963454.db2.gz XMTUKCOKLQMUHG-VAWZGJIGSA-N 0 0 415.486 2.251 50 30 HEEARN Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012815150 568989344 /nfs/dbraw/zinc/98/93/44/568989344.db2.gz HZOVXKMCLSNOPN-UHFFFAOYSA-N 0 0 408.483 2.495 50 30 HEEARN C=CCN(CC=C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000012715009 568996572 /nfs/dbraw/zinc/99/65/72/568996572.db2.gz ZVLCCYJKSVFIIT-UHFFFAOYSA-N 0 0 407.536 2.150 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3ncsc3c2)CC1 ZINC000008412403 569001817 /nfs/dbraw/zinc/00/18/17/569001817.db2.gz CIFFSOHXNUEIEF-UHFFFAOYSA-N 0 0 412.496 2.315 50 30 HEEARN C=CCn1c(N)cc(=O)nc1S[C@H](C)C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000001123626 569006351 /nfs/dbraw/zinc/00/63/51/569006351.db2.gz MHHNMHUDOXBGMS-GFCCVEGCSA-N 0 0 402.476 2.308 50 30 HEEARN CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1Cl ZINC000012850027 569010362 /nfs/dbraw/zinc/01/03/62/569010362.db2.gz SJVRVCODESNYMR-NSHDSACASA-N 0 0 421.862 2.304 50 30 HEEARN C=CCc1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012873964 569013453 /nfs/dbraw/zinc/01/34/53/569013453.db2.gz VUNWOOUQHKLIOZ-HXUWFJFHSA-N 0 0 416.543 2.161 50 30 HEEARN C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000012876265 569013609 /nfs/dbraw/zinc/01/36/09/569013609.db2.gz QAZOGLKOGVEZRS-SNVBAGLBSA-N 0 0 407.835 2.043 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccncc43)CC2)cc1 ZINC000012914218 569022129 /nfs/dbraw/zinc/02/21/29/569022129.db2.gz BBCZWXGWOVBQPV-UHFFFAOYSA-N 0 0 408.483 2.319 50 30 HEEARN N#Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012938985 569028085 /nfs/dbraw/zinc/02/80/85/569028085.db2.gz ZXGNGGZKPDVJFY-UHFFFAOYSA-N 0 0 401.444 2.027 50 30 HEEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)NCc1ccc(OC)cc1 ZINC000012997119 569048315 /nfs/dbraw/zinc/04/83/15/569048315.db2.gz UHONBESTNXWBMC-HSZRJFAPSA-N 0 0 405.454 2.477 50 30 HEEARN C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000006507270 569061707 /nfs/dbraw/zinc/06/17/07/569061707.db2.gz BZJBLYHKIKGYKN-HNNXBMFYSA-N 0 0 403.504 2.358 50 30 HEEARN COc1cc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)ccc1NC(N)=O ZINC000089522497 569063695 /nfs/dbraw/zinc/06/36/95/569063695.db2.gz YTTAVXZKUZGTSS-UHFFFAOYSA-N 0 0 407.434 2.288 50 30 HEEARN CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035870366 569063931 /nfs/dbraw/zinc/06/39/31/569063931.db2.gz ZJJNBLXYUMIRET-WIYYLYMNSA-N 0 0 405.458 2.470 50 30 HEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1 ZINC000005624564 569071979 /nfs/dbraw/zinc/07/19/79/569071979.db2.gz BDDNCRVEJRQCHM-TZFUXPCGSA-N 0 0 416.869 2.031 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000006659988 569084047 /nfs/dbraw/zinc/08/40/47/569084047.db2.gz GMOSTIOZGWZRLK-QPEQGOCJSA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000006660122 569084167 /nfs/dbraw/zinc/08/41/67/569084167.db2.gz FKEMSVVLGAYSFN-YPGHYDSLSA-N 0 0 400.909 2.360 50 30 HEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@]12c1ccccc1N(C)C2=O ZINC000006732613 569103620 /nfs/dbraw/zinc/10/36/20/569103620.db2.gz SKQYGQWFQUMZPF-QHCPKHFHSA-N 0 0 406.438 2.432 50 30 HEEARN COc1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000006918168 569181522 /nfs/dbraw/zinc/18/15/22/569181522.db2.gz MJKNZUDZKMMLQA-DLBZAZTESA-N 0 0 417.512 2.437 50 30 HEEARN COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(C#N)cc4)c(=O)n3c(C)n2)cc1 ZINC000065196743 569194876 /nfs/dbraw/zinc/19/48/76/569194876.db2.gz BNAWFDHEHQKWRJ-UHFFFAOYSA-N 0 0 414.425 2.385 50 30 HEEARN Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000007025438 569201523 /nfs/dbraw/zinc/20/15/23/569201523.db2.gz JXELTPRHTMKWLA-UHFFFAOYSA-N 0 0 415.519 2.431 50 30 HEEARN Cc1nn(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(=O)c(C#N)c1C ZINC000007385601 569235959 /nfs/dbraw/zinc/23/59/59/569235959.db2.gz UYCNMDNDBGOSMD-NRFANRHFSA-N 0 0 410.474 2.407 50 30 HEEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCCO ZINC000002342670 569376366 /nfs/dbraw/zinc/37/63/66/569376366.db2.gz VGWOGBORQHYUHQ-DEOSSOPVSA-N 0 0 416.433 2.407 50 30 HEEARN C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O ZINC000008511929 571067172 /nfs/dbraw/zinc/06/71/72/571067172.db2.gz QHPHGYLCPPMZMM-UHFFFAOYSA-N 0 0 417.512 2.401 50 30 HEEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)CC(=O)NC(C)(C)C ZINC000008529723 571074652 /nfs/dbraw/zinc/07/46/52/571074652.db2.gz NPWLSJBRSCPMES-QGZVFWFLSA-N 0 0 417.554 2.331 50 30 HEEARN Cc1nc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)c(C#N)c(C)c1C ZINC000008529202 571074678 /nfs/dbraw/zinc/07/46/78/571074678.db2.gz CASLUNWOWQKEIE-UHFFFAOYSA-N 0 0 400.504 2.159 50 30 HEEARN C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C ZINC000008725404 571108233 /nfs/dbraw/zinc/10/82/33/571108233.db2.gz AQRQBKAFRVBDGH-UHFFFAOYSA-N 0 0 412.881 2.370 50 30 HEEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000008973210 571197574 /nfs/dbraw/zinc/19/75/74/571197574.db2.gz KFYIOSVLWCQAIC-KTBYTZPXSA-N 0 0 423.469 2.375 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000009410301 571255721 /nfs/dbraw/zinc/25/57/21/571255721.db2.gz GTOKUFFJVVAUCD-UCPXIFCCSA-N 0 0 416.480 2.331 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Nc1ccc(F)cc1 ZINC000009860437 571288645 /nfs/dbraw/zinc/28/86/45/571288645.db2.gz LTUBKZYAUCCYGZ-SJORKVTESA-N 0 0 419.503 2.496 50 30 HEEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 ZINC000033271433 518333259 /nfs/dbraw/zinc/33/32/59/518333259.db2.gz KDKSTQKDAWGOQR-QGZVFWFLSA-N 0 0 413.441 2.413 50 30 HEEARN C#CCn1c2ccccc2sc1=NC(=O)CSCC(=O)Nc1cc(C)on1 ZINC000100825518 518345864 /nfs/dbraw/zinc/34/58/64/518345864.db2.gz KJOQELPQGUXWOL-ZZEZOPTASA-N 0 0 400.485 2.432 50 30 HEEARN C/C(Cl)=C/Cn1c(N=NC(C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001273731 518469219 /nfs/dbraw/zinc/46/92/19/518469219.db2.gz NFINNCBCGQNLHK-HSKYVWOFSA-N 0 0 400.870 2.412 50 30 HEEARN C=C(Cl)CNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)NCC(=C)Cl ZINC000095993695 518651077 /nfs/dbraw/zinc/65/10/77/518651077.db2.gz HBPLJJZSGWRYLN-STQMWFEESA-N 0 0 406.310 2.207 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)NC(C)C)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791844 518854513 /nfs/dbraw/zinc/85/45/13/518854513.db2.gz QSIRHVLEFBQHLK-GOSISDBHSA-N 0 0 402.882 2.213 50 30 HEEARN C=CCNC(=O)CN1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1Cl)NC(=O)N2CC ZINC000034793303 518888727 /nfs/dbraw/zinc/88/87/27/518888727.db2.gz ABWWWCWLBSPNJY-KRWDZBQOSA-N 0 0 423.300 2.478 50 30 HEEARN C=CCOC[C@H](O)CN(CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207265 518991543 /nfs/dbraw/zinc/99/15/43/518991543.db2.gz SHLLMLHFHPCQEI-CQSZACIVSA-N 0 0 423.535 2.245 50 30 HEEARN C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(C)(=O)=O)C2)c1 ZINC000012455929 519052697 /nfs/dbraw/zinc/05/26/97/519052697.db2.gz GNGMWGIZZGKJRS-UHFFFAOYSA-N 0 0 415.515 2.203 50 30 HEEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OCC)n(-c2ccccc2Cl)c1=O ZINC000037557979 519157918 /nfs/dbraw/zinc/15/79/18/519157918.db2.gz SNPIFRVLTOMIGD-LBPRGKRZSA-N 0 0 402.838 2.312 50 30 HEEARN C=CCn1c(C)cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1C ZINC000022719596 519171330 /nfs/dbraw/zinc/17/13/30/519171330.db2.gz XOQBIHHFASCKBU-UHFFFAOYSA-N 0 0 403.504 2.120 50 30 HEEARN C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000022712417 519286528 /nfs/dbraw/zinc/28/65/28/519286528.db2.gz KAKMFJYNZDTEDN-CYBMUJFWSA-N 0 0 409.537 2.270 50 30 HEEARN CCCCOC(=O)C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158038 520727244 /nfs/dbraw/zinc/72/72/44/520727244.db2.gz KEDUFUMLZDPVKH-DFVHSBGISA-N 0 0 419.503 2.429 50 30 HEEARN CCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000034379093 521633164 /nfs/dbraw/zinc/63/31/64/521633164.db2.gz ODAPKQQIWAGEHZ-GRSHGNNSSA-N 0 0 419.283 2.052 50 30 HEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000096286676 524380585 /nfs/dbraw/zinc/38/05/85/524380585.db2.gz NCRUEMQVGGFUTO-FFCCVRBZSA-N 0 0 412.533 2.351 50 30 HEEARN COc1ccc(S(=O)(=O)N=C(N)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 ZINC000013366840 524996923 /nfs/dbraw/zinc/99/69/23/524996923.db2.gz XHXDDQWAKNHPCU-UHFFFAOYSA-N 0 0 422.938 2.483 50 30 HEEARN COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)NC1(C#N)CCCCCC1 ZINC000032770299 525054077 /nfs/dbraw/zinc/05/40/77/525054077.db2.gz WFBJSSNOHUZYMG-UHFFFAOYSA-N 0 0 420.535 2.281 50 30 HEEARN C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009861516 526261738 /nfs/dbraw/zinc/26/17/38/526261738.db2.gz HOVHQSDGYHDHOO-XJKSGUPXSA-N 0 0 400.435 2.100 50 30 HEEARN Cc1nc(NC(=O)CCc2c(C)nn(CCC#N)c2C)sc1SCC(N)=O ZINC000031119584 526976261 /nfs/dbraw/zinc/97/62/61/526976261.db2.gz WPPPARNGQSPASE-UHFFFAOYSA-N 0 0 406.537 2.327 50 30 HEEARN NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1CCCN1CCOCC1 ZINC000025355383 527136190 /nfs/dbraw/zinc/13/61/90/527136190.db2.gz COPGRHCEBPUZKB-UHFFFAOYSA-N 0 0 402.495 2.184 50 30 HEEARN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(N2CCOCC2)ccn1 ZINC000023845888 527282935 /nfs/dbraw/zinc/28/29/35/527282935.db2.gz XFLMXBIIPRWRME-UHFFFAOYSA-N 0 0 416.503 2.339 50 30 HEEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000008973209 527638969 /nfs/dbraw/zinc/63/89/69/527638969.db2.gz KFYIOSVLWCQAIC-FNEOHHHZSA-N 0 0 423.469 2.375 50 30 HEEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000101317916 527660762 /nfs/dbraw/zinc/66/07/62/527660762.db2.gz GTOKUFFJVVAUCD-VVHMEEEESA-N 0 0 416.480 2.331 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000000905785 557115422 /nfs/dbraw/zinc/11/54/22/557115422.db2.gz CUCJKEPGZFEMJM-FQEVSTJZSA-N 0 0 407.470 2.301 50 30 HEEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000004135788 557518846 /nfs/dbraw/zinc/51/88/46/557518846.db2.gz SQNLCUSQUDWEEM-ZVHZXABRSA-N 0 0 420.448 2.262 50 30 HEEARN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000004756011 557593776 /nfs/dbraw/zinc/59/37/76/557593776.db2.gz AIVHZVNOTHWHAL-SFHVURJKSA-N 0 0 400.431 2.482 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000002705417 557743674 /nfs/dbraw/zinc/74/36/74/557743674.db2.gz RBLZXDXZLHSSLZ-QHCPKHFHSA-N 0 0 406.438 2.350 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009242360 557832366 /nfs/dbraw/zinc/83/23/66/557832366.db2.gz APGSZBDDLOCFDY-QGZVFWFLSA-N 0 0 403.456 2.344 50 30 HEEARN COC(=O)c1ccc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004384809 558482248 /nfs/dbraw/zinc/48/22/48/558482248.db2.gz SFFYZWYONGVLKO-AWEZNQCLSA-N 0 0 400.394 2.304 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccccc1 ZINC000013553090 558539941 /nfs/dbraw/zinc/53/99/41/558539941.db2.gz VYIKRUGGNLLWTA-FQEVSTJZSA-N 0 0 407.470 2.382 50 30 HEEARN COCCn1c2nc(-c3cccc(C#N)c3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000010945289 558595990 /nfs/dbraw/zinc/59/59/90/558595990.db2.gz JRDRVVGICHSFOF-UHFFFAOYSA-N 0 0 401.426 2.120 50 30 HEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1 ZINC000004553351 558720636 /nfs/dbraw/zinc/72/06/36/558720636.db2.gz HAYLRJOBMYYFEG-OAHLLOKOSA-N 0 0 411.433 2.498 50 30 HEEARN Cc1nc[nH]c1CSCCN=C(NC(=S)NC1CC1)Nc1nc(C)cc(C)n1 ZINC000016283474 558783565 /nfs/dbraw/zinc/78/35/65/558783565.db2.gz LZRBHHZTTLTIJP-UHFFFAOYSA-N 0 0 418.596 2.262 50 30 HEEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(NS(C)(=O)=O)CC1 ZINC000011105176 558799743 /nfs/dbraw/zinc/79/97/43/558799743.db2.gz SGFLPKDPYYKHSN-ZDUSSCGKSA-N 0 0 424.592 2.229 50 30 HEEARN C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000004598420 558834281 /nfs/dbraw/zinc/83/42/81/558834281.db2.gz XMEXNUNDUWYQDV-ZFVVBOAOSA-N 0 0 407.561 2.485 50 30 HEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cccc(NC(N)=O)c1 ZINC000033022341 558837507 /nfs/dbraw/zinc/83/75/07/558837507.db2.gz OBXNNNUGSABDSM-UHFFFAOYSA-N 0 0 403.446 2.179 50 30 HEEARN COC(=O)c1cc(NC(=O)C[C@@H]2N[C@H]3CCCC[C@H]3NC2=O)cc(C(=O)OC)c1 ZINC000082056153 559036364 /nfs/dbraw/zinc/03/63/64/559036364.db2.gz YGZSNFKLHOULJN-XHSDSOJGSA-N 0 0 403.435 2.477 50 30 HEEARN C[C@@H]1CN(C2=C(Cl)C(=O)C(N3C[C@H](C)O[C@@H](C)C3)=C(Cl)C2=O)C[C@H](C)O1 ZINC000100090130 559129787 /nfs/dbraw/zinc/12/97/87/559129787.db2.gz JLFWXWMIHWGSCL-FIQHERPVSA-N 0 0 403.306 2.257 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000014245020 559161476 /nfs/dbraw/zinc/16/14/76/559161476.db2.gz ZTDMKEOGBJHVMJ-UHFFFAOYSA-N 0 0 401.463 2.414 50 30 HEEARN N#Cc1ccc(CN2CCN(C(=O)CCn3nc(-c4cccs4)oc3=O)CC2)cc1 ZINC000023804741 559181134 /nfs/dbraw/zinc/18/11/34/559181134.db2.gz JIXQPSUVXLBBGY-UHFFFAOYSA-N 0 0 423.498 2.171 50 30 HEEARN Cc1ccc(S(=O)(=O)N=C2NCN(c3ccc(Cl)cc3)CN2)cc1[N+](=O)[O-] ZINC000005127719 559248907 /nfs/dbraw/zinc/24/89/07/559248907.db2.gz RCRFNFVQFIEEQR-UHFFFAOYSA-N 0 0 409.855 2.216 50 30 HEEARN C=C(C)CN(Cc1cn(Cc2cccnc2)nn1)Cc1cn(Cc2cccnc2)nn1 ZINC000225514281 559271955 /nfs/dbraw/zinc/27/19/55/559271955.db2.gz WHRUPFPCHFJVQR-UHFFFAOYSA-N 0 0 415.505 2.335 50 30 HEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000005307795 560563629 /nfs/dbraw/zinc/56/36/29/560563629.db2.gz VKNBCNVQIYOKIY-JMIRDCHTSA-N 0 0 418.924 2.369 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000005536373 560606344 /nfs/dbraw/zinc/60/63/44/560606344.db2.gz QUMMMLKCJGUHIZ-APPDUMDISA-N 0 0 400.884 2.343 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)CCOc1ccccc1 ZINC000100874722 560761534 /nfs/dbraw/zinc/76/15/34/560761534.db2.gz UYJLKFNKRLRUSL-VZCXRCSSSA-N 0 0 417.512 2.433 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100874819 560761560 /nfs/dbraw/zinc/76/15/60/560761560.db2.gz WZKNYAYIWRJSHV-ZPHPHTNESA-N 0 0 418.456 2.186 50 30 HEEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccco1 ZINC000101075285 560770965 /nfs/dbraw/zinc/77/09/65/560770965.db2.gz FYIDBKQFSRLXQF-NCELDCMTSA-N 0 0 417.425 2.200 50 30 HEEARN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC[C@@H]2CCC[N@H+]2CC)c1=O ZINC000101351086 560793364 /nfs/dbraw/zinc/79/33/64/560793364.db2.gz WFLQHZCLARWZPG-AWEZNQCLSA-N 0 0 415.490 2.124 50 30 HEEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102884669 560834104 /nfs/dbraw/zinc/83/41/04/560834104.db2.gz YMOYQKUDMKQERU-HVESIFNPSA-N 0 0 403.456 2.187 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102928695 560834599 /nfs/dbraw/zinc/83/45/99/560834599.db2.gz MGJGTGROALJGEM-WOOAAIBNSA-N 0 0 413.426 2.478 50 30 HEEARN COc1ccc(CCNC(=S)N/C=C2/C(=O)Oc3ccccc3C2=O)cc1OC ZINC000103638604 560844010 /nfs/dbraw/zinc/84/40/10/560844010.db2.gz YBFUWFUYQKAIFD-NTCAYCPXSA-N 0 0 412.467 2.396 50 30 HEEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1 ZINC000046134345 568429865 /nfs/dbraw/zinc/42/98/65/568429865.db2.gz DMPAYPPIFSTWBT-UHFFFAOYSA-N 0 0 400.454 2.364 50 30 HEEARN CCOC(=O)Cc1csc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1 ZINC000024916379 568483866 /nfs/dbraw/zinc/48/38/66/568483866.db2.gz MKVHGPZNFOHPIW-UHFFFAOYSA-N 0 0 412.475 2.351 50 30 HEEARN CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000020609773 568636624 /nfs/dbraw/zinc/63/66/24/568636624.db2.gz VDRCIIMBFOKFJW-IZULFBDQSA-N 0 0 406.523 2.288 50 30 biogenic HEEARN N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C3CCCCC3)C2)cc1 ZINC000095939150 568661261 /nfs/dbraw/zinc/66/12/61/568661261.db2.gz BCNYKHLXVQTKCG-LJQANCHMSA-N 0 0 405.520 2.300 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccncc3)c2)c(=O)c1C#N ZINC000021354341 568687919 /nfs/dbraw/zinc/68/79/19/568687919.db2.gz KITVRGGTRNCZNV-UHFFFAOYSA-N 0 0 415.453 2.301 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000002485558 568775099 /nfs/dbraw/zinc/77/50/99/568775099.db2.gz WQWMPWIKSDFTNT-QFIPXVFZSA-N 0 0 410.401 2.181 50 30 HEEARN N#Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000002633850 568791541 /nfs/dbraw/zinc/79/15/41/568791541.db2.gz SWACEVGDAWREAB-UHFFFAOYSA-N 0 0 413.455 2.138 50 30 HEEARN CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc(OC)cc1 ZINC000002777373 568808028 /nfs/dbraw/zinc/80/80/28/568808028.db2.gz SSFBJMYJLFJNAB-YBFXNURJSA-N 0 0 409.489 2.029 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1 ZINC000005887537 568827903 /nfs/dbraw/zinc/82/79/03/568827903.db2.gz WKAZWIFHYCLBDO-CQSZACIVSA-N 0 0 416.275 2.411 50 30 HEEARN Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O ZINC000029926587 568851815 /nfs/dbraw/zinc/85/18/15/568851815.db2.gz PKFVBXNIPLUPNF-QGZVFWFLSA-N 0 0 416.481 2.196 50 30 HEEARN CN(c1ccc(OCC(=O)N=C2NCCS2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000003289736 568872819 /nfs/dbraw/zinc/87/28/19/568872819.db2.gz WJIPXZXUFHKYIY-UHFFFAOYSA-N 0 0 423.491 2.249 50 30 HEEARN O=C(CSc1ncnc2c1cnn2-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000003531402 568913277 /nfs/dbraw/zinc/91/32/77/568913277.db2.gz LAPCXENJAVMUJE-GFCCVEGCSA-N 0 0 403.489 2.051 50 30 HEEARN CN(Cc1ccccc1)C(=O)N1CCN(C(=O)C#Cc2ccc3c(c2)OCO3)CC1 ZINC000083864223 568921772 /nfs/dbraw/zinc/92/17/72/568921772.db2.gz DFRUPUORIPZGGV-UHFFFAOYSA-N 0 0 405.454 2.163 50 30 HEEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000004778468 568964173 /nfs/dbraw/zinc/96/41/73/568964173.db2.gz GWXHETXGYWVLQL-UHFFFAOYSA-N 0 0 406.460 2.429 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(=O)oc2c1 ZINC000009305659 568986272 /nfs/dbraw/zinc/98/62/72/568986272.db2.gz BIUDCEJBYIXYTB-CQSZACIVSA-N 0 0 403.456 2.026 50 30 HEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000013945000 569001166 /nfs/dbraw/zinc/00/11/66/569001166.db2.gz XULSAUWYIBKZBQ-UHFFFAOYSA-N 0 0 405.499 2.475 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1 ZINC000006124792 569009928 /nfs/dbraw/zinc/00/99/28/569009928.db2.gz VGBDRRYDIFRDKF-ORAYPTAESA-N 0 0 409.483 2.484 50 30 HEEARN C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000012876272 569013623 /nfs/dbraw/zinc/01/36/23/569013623.db2.gz QAZOGLKOGVEZRS-JTQLQIEISA-N 0 0 407.835 2.043 50 30 HEEARN Cc1nn(-c2ccccc2)c(Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)c1C#N ZINC000012909238 569021668 /nfs/dbraw/zinc/02/16/68/569021668.db2.gz PTKOLBVIRFLXOJ-UHFFFAOYSA-N 0 0 401.348 2.380 50 30 HEEARN N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000006461518 569057302 /nfs/dbraw/zinc/05/73/02/569057302.db2.gz XXIMDJKLDSNJFN-UHFFFAOYSA-N 0 0 413.455 2.138 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000006659783 569083921 /nfs/dbraw/zinc/08/39/21/569083921.db2.gz QZVYFFIFPJDNMQ-PDXPXHEVSA-N 0 0 409.316 2.241 50 30 HEEARN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000013555824 569256044 /nfs/dbraw/zinc/25/60/44/569256044.db2.gz AIRUWYNQFSVULX-NTVXBHBCSA-N 0 0 410.517 2.105 50 30 HEEARN C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1 ZINC000013802256 569257831 /nfs/dbraw/zinc/25/78/31/569257831.db2.gz PDFXVHDGUILPGX-RGEXLXHISA-N 0 0 403.463 2.215 50 30 HEEARN CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1 ZINC000002212924 569307902 /nfs/dbraw/zinc/30/79/02/569307902.db2.gz AMGXSZXQIQSTQI-HNNXBMFYSA-N 0 0 419.441 2.355 50 30 HEEARN Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002256318 569326308 /nfs/dbraw/zinc/32/63/08/569326308.db2.gz VKHKTMVQJKVGFU-PZIWGWIQSA-N 0 0 415.457 2.353 50 30 HEEARN N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)cn1 ZINC000091444846 569383420 /nfs/dbraw/zinc/38/34/20/569383420.db2.gz NQDKERSOTDCJQX-UHFFFAOYSA-N 0 0 403.486 2.436 50 30 HEEARN C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1 ZINC000002403832 569395833 /nfs/dbraw/zinc/39/58/33/569395833.db2.gz PRHJFTASLJKJQG-UYRXBGFRSA-N 0 0 421.453 2.354 50 30 HEEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c(=O)c1CCO ZINC000011905658 569399103 /nfs/dbraw/zinc/39/91/03/569399103.db2.gz FHSVADUMNAQWPI-UHFFFAOYSA-N 0 0 404.517 2.156 50 30 HEEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)CC(=O)NC(C)(C)C ZINC000008529720 571074667 /nfs/dbraw/zinc/07/46/67/571074667.db2.gz NPWLSJBRSCPMES-KRWDZBQOSA-N 0 0 417.554 2.331 50 30 HEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)C1CC1 ZINC000008995186 571208524 /nfs/dbraw/zinc/20/85/24/571208524.db2.gz HLXYXWUBZSTMIV-OJVXUPTESA-N 0 0 415.334 2.461 50 30 HEEARN O=c1[nH]c2c3cc(Br)ccc3[nH]c2c(=O)n1N=Cc1ccc(O)cc1O ZINC000009169830 571233451 /nfs/dbraw/zinc/23/34/51/571233451.db2.gz YWZODAZIFNPKFE-FBCYGCLPSA-N 0 0 415.203 2.227 50 30 HEEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000009242779 571240911 /nfs/dbraw/zinc/24/09/11/571240911.db2.gz WEBFNEUHFTYPDQ-CLOLTHTBSA-N 0 0 424.544 2.495 50 30 HEEARN Cn1c(N=NCc2cccs2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C ZINC000009328500 571248415 /nfs/dbraw/zinc/24/84/15/571248415.db2.gz ZEAQGOYGHFKZNK-UFFVCSGVSA-N 0 0 412.450 2.129 50 30 HEEARN C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009861511 571288661 /nfs/dbraw/zinc/28/86/61/571288661.db2.gz HOVHQSDGYHDHOO-CJNGLKHVSA-N 0 0 400.435 2.100 50 30 HEEARN N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1 ZINC000024442505 132483446 /nfs/dbraw/zinc/48/34/46/132483446.db2.gz BIXBQHRQBFORQN-UHFFFAOYSA-N 0 0 412.393 2.363 50 30 HEEARN C#Cc1cccc(C(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)c1 ZINC000020916335 518359354 /nfs/dbraw/zinc/35/93/54/518359354.db2.gz ODBWHOFSQCWKNE-UHFFFAOYSA-N 0 0 417.509 2.367 50 30 HEEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(C)=O ZINC000036071570 518747353 /nfs/dbraw/zinc/74/73/53/518747353.db2.gz KKXRINVEYJLRQS-UHFFFAOYSA-N 0 0 423.517 2.225 50 30 HEEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000021712940 518929361 /nfs/dbraw/zinc/92/93/61/518929361.db2.gz NHYZUDRPVAZRPA-LJQANCHMSA-N 0 0 413.499 2.394 50 30 HEEARN C=CCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(C)C4=O)c(=O)n3n2)cc1 ZINC000026842491 519009064 /nfs/dbraw/zinc/00/90/64/519009064.db2.gz VUFWJMXWXSFDSU-ZCXUNETKSA-N 0 0 416.462 2.277 50 30 HEEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OCC)n(-c2ccc(Cl)cc2)c1=O ZINC000037559171 519157860 /nfs/dbraw/zinc/15/78/60/519157860.db2.gz GDWOVEIUGOCUTP-LBPRGKRZSA-N 0 0 402.838 2.312 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C ZINC000021668548 519254961 /nfs/dbraw/zinc/25/49/61/519254961.db2.gz MTKMZOJIBWSURV-KGLIPLIRSA-N 0 0 424.548 2.159 50 30 HEEARN CCCCn1c2nc(COC(=O)C3(C#N)CCCC3)n(CCC)c2c(=O)[nH]c1=O ZINC000025054530 521376965 /nfs/dbraw/zinc/37/69/65/521376965.db2.gz MPTXRFUPCLNCDS-UHFFFAOYSA-N 0 0 401.467 2.224 50 30 HEEARN C[C@H]1Oc2ccccc2N(CC(=O)Nc2nc(CN3CCOCC3)cs2)C1=O ZINC000022701958 525063798 /nfs/dbraw/zinc/06/37/98/525063798.db2.gz HIEQBBIOFGQNRY-CYBMUJFWSA-N 0 0 402.476 2.377 50 30 HEEARN O=C(NCc1ccc(F)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860294 526673888 /nfs/dbraw/zinc/67/38/88/526673888.db2.gz HRNYOAXVRLRFKT-IRXDYDNUSA-N 0 0 419.503 2.245 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1 ZINC000009409649 526834158 /nfs/dbraw/zinc/83/41/58/526834158.db2.gz KZCNZQHBMCBWKP-BLLLJJGKSA-N 0 0 419.480 2.219 50 30 HEEARN C[C@@H]1CN(C2=C(Cl)C(=O)C(N3C[C@@H](C)O[C@@H](C)C3)=C(Cl)C2=O)C[C@H](C)O1 ZINC000000780275 557078185 /nfs/dbraw/zinc/07/81/85/557078185.db2.gz JLFWXWMIHWGSCL-BKUVIOGVSA-N 0 0 403.306 2.257 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000000905792 557115430 /nfs/dbraw/zinc/11/54/30/557115430.db2.gz CUCJKEPGZFEMJM-HXUWFJFHSA-N 0 0 407.470 2.301 50 30 HEEARN N=C(NN=Cc1ccc(O)cc1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000004100071 557513503 /nfs/dbraw/zinc/51/35/03/557513503.db2.gz MCGRXWIRNHOURY-IXJMWADBSA-N 0 0 413.415 2.224 50 30 HEEARN CC1=C(C(=O)OCCC#N)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 ZINC000004189515 557526898 /nfs/dbraw/zinc/52/68/98/557526898.db2.gz VQNGWPBHDPVEJY-AWEZNQCLSA-N 0 0 408.208 2.263 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1 ZINC000004815650 557601252 /nfs/dbraw/zinc/60/12/52/557601252.db2.gz JWVFJCNGEMFRIN-IWIPYMOSSA-N 0 0 402.458 2.318 50 30 HEEARN C/C(Cl)=C\Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004816303 557601538 /nfs/dbraw/zinc/60/15/38/557601538.db2.gz RMAJNBSBPWMPAY-XKPLIGQOSA-N 0 0 415.885 2.078 50 30 HEEARN Cc1ccc(Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005026989 557627153 /nfs/dbraw/zinc/62/71/53/557627153.db2.gz CLYCROGLKXLIBG-WYMPLXKRSA-N 0 0 420.448 2.376 50 30 HEEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000005356315 557646751 /nfs/dbraw/zinc/64/67/51/557646751.db2.gz CUJNJSFXGQUFBZ-YDZHTSKRSA-N 0 0 422.420 2.087 50 30 HEEARN C=CCNC(=O)CSc1nnc(-c2nn(CC)cc2Cl)n1C[C@H]1CCCO1 ZINC000002791779 557764334 /nfs/dbraw/zinc/76/43/34/557764334.db2.gz QPOKOPKSIHQWGC-GFCCVEGCSA-N 0 0 410.931 2.388 50 30 HEEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1 ZINC000022786670 557820895 /nfs/dbraw/zinc/82/08/95/557820895.db2.gz HOCDPSKKMDDGPR-UHFFFAOYSA-N 0 0 417.513 2.441 50 30 HEEARN C=CCN1C2=C(C(=O)N(C[C@H]3CCCO3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345115 558427131 /nfs/dbraw/zinc/42/71/31/558427131.db2.gz HYVGLKZLXFNTSF-FOIQADDNSA-N 0 0 413.474 2.231 50 30 HEEARN COc1ccc(-c2csc(C3=C(N)N(CCCN4CCCC4=O)CC3=O)n2)cc1 ZINC000013655438 558558835 /nfs/dbraw/zinc/55/88/35/558558835.db2.gz UPETWWZZAKLTCX-UHFFFAOYSA-N 0 0 412.515 2.343 50 30 HEEARN CCOC(=O)[C@@]1(C)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccccc1 ZINC000004459491 558590325 /nfs/dbraw/zinc/59/03/25/558590325.db2.gz LGYSZFDGUFNQHC-KTXUMSRNSA-N 0 0 410.386 2.300 50 30 HEEARN COc1ccc(C(O)=C2[C@@]3(C#N)[C@]2(C#N)C(N)=NC3(ON=C(C)C)ON=C(C)C)cc1 ZINC000015109739 558723605 /nfs/dbraw/zinc/72/36/05/558723605.db2.gz VIVHBVHMYYNJPX-HOJAQTOUSA-N 0 0 422.445 2.377 50 30 HEEARN CCOC(=O)CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000016184305 558776024 /nfs/dbraw/zinc/77/60/24/558776024.db2.gz HFEYANZCSPBNRM-HKPHNFCXSA-N 0 0 423.421 2.185 50 30 HEEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NCc1ccccc1 ZINC000016711088 558801674 /nfs/dbraw/zinc/80/16/74/558801674.db2.gz ABNPDRMUJWTDDE-AWEZNQCLSA-N 0 0 408.414 2.110 50 30 HEEARN COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000017093894 558822290 /nfs/dbraw/zinc/82/22/90/558822290.db2.gz DBOMQHDQNMTKHF-NDENLUEZSA-N 0 0 424.475 2.432 50 30 HEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000033022080 558837267 /nfs/dbraw/zinc/83/72/67/558837267.db2.gz UYZLCLQUHWIPMC-UHFFFAOYSA-N 0 0 420.517 2.024 50 30 HEEARN N#CCCN(CCN1CCOCC1)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000058202212 558911525 /nfs/dbraw/zinc/91/15/25/558911525.db2.gz MEUJWDMSODFXMS-LJQANCHMSA-N 0 0 413.522 2.005 50 30 HEEARN COC(=O)c1cc(NC(=O)C[C@@H]2N[C@H]3CCCC[C@@H]3NC2=O)cc(C(=O)OC)c1 ZINC000082056155 559036337 /nfs/dbraw/zinc/03/63/37/559036337.db2.gz YGZSNFKLHOULJN-JYJNAYRXSA-N 0 0 403.435 2.477 50 30 HEEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCN1CCOCC1 ZINC000096551389 559111253 /nfs/dbraw/zinc/11/12/53/559111253.db2.gz JWXPPLMJDSRBNO-UHFFFAOYSA-N 0 0 404.923 2.308 50 30 HEEARN COc1cc(C=Nc2c(N)n(-c3ccccc3)c(=O)nc2C#N)cc(OC)c1OC ZINC000100324977 559134141 /nfs/dbraw/zinc/13/41/41/559134141.db2.gz KEUQRNZAEMPQJB-CKRLGVEJSA-N 0 0 405.414 2.293 50 30 HEEARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000014186226 559155006 /nfs/dbraw/zinc/15/50/06/559155006.db2.gz GFODCOAMQKWFGE-LSDHHAIUSA-N 0 0 415.471 2.104 50 30 HEEARN CN(CC(=O)NCCSCc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000014197023 559155653 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ZINC000253531449 569382583 /nfs/dbraw/zinc/38/25/83/569382583.db2.gz OOAZCEMEMBMMDA-FVAQEYPFSA-N 0 0 402.842 2.433 50 30 HEEARN CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000253531248 569382599 /nfs/dbraw/zinc/38/25/99/569382599.db2.gz HDEDWNHZBWFQCB-KSFWRXLCSA-N 0 0 404.503 2.352 50 30 HEEARN Cn1c2nc(N=NCc3ccccc3O)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000253532394 569382815 /nfs/dbraw/zinc/38/28/15/569382815.db2.gz GCJOOAVFCMLNLB-UHFFFAOYSA-N 0 0 404.430 2.230 50 30 HEEARN CSCC[C@@H](C(=O)ONC(=N)c1ccccc1F)N1C(=O)c2ccccc2C1=O ZINC000252479159 569387544 /nfs/dbraw/zinc/38/75/44/569387544.db2.gz BAKGMQSJLLGRRW-INIZCTEOSA-N 0 0 415.446 2.407 50 30 HEEARN CCCCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000013004137 569406335 /nfs/dbraw/zinc/40/63/35/569406335.db2.gz IBZHJQKNHLIQKS-AWEZNQCLSA-N 0 0 413.478 2.001 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1 ZINC000013123601 569409530 /nfs/dbraw/zinc/40/95/30/569409530.db2.gz OFYUBCFOLZCSMD-KRWDZBQOSA-N 0 0 407.386 2.309 50 30 HEEARN CCN1CCN(C(=O)CNC(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 ZINC000328592288 569415309 /nfs/dbraw/zinc/41/53/09/569415309.db2.gz KNPIIDWSGJZPSQ-UHFFFAOYSA-N 0 0 405.524 2.067 50 30 HEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1 ZINC000067287354 571065119 /nfs/dbraw/zinc/06/51/19/571065119.db2.gz CZIOCUDTKDJDRF-IBGZPJMESA-N 0 0 418.925 2.315 50 30 HEEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000040050580 571144319 /nfs/dbraw/zinc/14/43/19/571144319.db2.gz FJRAFSRJMGCIFN-UHFFFAOYSA-N 0 0 408.241 2.472 50 30 HEEARN COc1cc(Br)cc(C=NNc2cn[nH]c(=O)c2Br)c1O ZINC000245241884 571220505 /nfs/dbraw/zinc/22/05/05/571220505.db2.gz SMLBYTKOFZRFBH-UHFFFAOYSA-N 0 0 418.045 2.455 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000009244084 571240957 /nfs/dbraw/zinc/24/09/57/571240957.db2.gz GBWUMTBPUKLVEG-GOSISDBHSA-N 0 0 412.398 2.182 50 30 HEEARN C[C@H](C(=O)OCC(=O)Nc1c(C#N)oc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000009284012 571245008 /nfs/dbraw/zinc/24/50/08/571245008.db2.gz REVMHGAVEQRCIO-GFCCVEGCSA-N 0 0 417.377 2.471 50 30 HEEARN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000009310231 571247079 /nfs/dbraw/zinc/24/70/79/571247079.db2.gz SHGOEJSXZIGLQK-DEDYPNTBSA-N 0 0 412.454 2.435 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc2c(c1)OCO2 ZINC000009423104 571257409 /nfs/dbraw/zinc/25/74/09/571257409.db2.gz OYZZENQCBVPDKY-FMBJTNBESA-N 0 0 416.480 2.331 50 30 HEEARN CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c1 ZINC000009442310 571259335 /nfs/dbraw/zinc/25/93/35/571259335.db2.gz KASQTEYWVPAOJM-UHFFFAOYSA-N 0 0 419.484 2.469 50 30 HEEARN CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1 ZINC000004746896 132287042 /nfs/dbraw/zinc/28/70/42/132287042.db2.gz ZAFWYRURBFIKAA-UHFFFAOYSA-N 0 0 402.451 2.031 50 30 HEEARN C#CC(CC)(CC)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1 ZINC000008328424 518239188 /nfs/dbraw/zinc/23/91/88/518239188.db2.gz IMDKCRCZOHWLDU-UHFFFAOYSA-N 0 0 420.531 2.182 50 30 HEEARN C#CCOc1ccc(Br)cc1CN1CCN(CC(=O)N2CCCC2)CC1 ZINC000022024954 518320836 /nfs/dbraw/zinc/32/08/36/518320836.db2.gz MTYTVMUYFBMRRB-UHFFFAOYSA-N 0 0 420.351 2.201 50 30 HEEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)C1=O ZINC000053270993 518834457 /nfs/dbraw/zinc/83/44/57/518834457.db2.gz TWGMQBOREDKDFH-UHFFFAOYSA-N 0 0 418.409 2.053 50 30 HEEARN C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(C#N)cc2)c1=O ZINC000049402456 518901930 /nfs/dbraw/zinc/90/19/30/518901930.db2.gz QATLIEUNRODBQT-UHFFFAOYSA-N 0 0 414.421 2.132 50 30 HEEARN C=CCc1ccc(OCC(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)c(OC)c1 ZINC000040110824 519136013 /nfs/dbraw/zinc/13/60/13/519136013.db2.gz IIUFQEFLVCFVIU-QFIPXVFZSA-N 0 0 409.442 2.496 50 30 HEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O ZINC000051316051 519160880 /nfs/dbraw/zinc/16/08/80/519160880.db2.gz JHMVZVHIVDTHEA-UHFFFAOYSA-N 0 0 407.426 2.165 50 30 HEEARN CC(C)Cc1nnc(NC(=O)CNC(=O)N2CCN(c3ccccn3)CC2)s1 ZINC000049547984 519465022 /nfs/dbraw/zinc/46/50/22/519465022.db2.gz FRLIPIAVJVQYSI-UHFFFAOYSA-N 0 0 403.512 2.251 50 30 HEEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1 ZINC000032957360 521029007 /nfs/dbraw/zinc/02/90/07/521029007.db2.gz UPZUYJXLLZGFEE-UHFFFAOYSA-N 0 0 420.429 2.165 50 30 HEEARN COc1cc(/C=N\n2nnnc2N)cc(Br)c1OCc1ccccc1 ZINC000032638478 522010027 /nfs/dbraw/zinc/01/00/27/522010027.db2.gz HUBSTWSJMFGBRV-OCKHKDLRSA-N 0 0 403.240 2.488 50 30 HEEARN COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)c1ccccc1 ZINC000034359949 523770071 /nfs/dbraw/zinc/77/00/71/523770071.db2.gz VHQQUQWNCVWPDS-AEFFLSMTSA-N 0 0 403.456 2.157 50 30 HEEARN C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2CO)cc1 ZINC000328592627 525916761 /nfs/dbraw/zinc/91/67/61/525916761.db2.gz QEAFEYWQQZOWNC-DZGCQCFKSA-N 0 0 411.524 2.162 50 30 HEEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000024193081 526021624 /nfs/dbraw/zinc/02/16/24/526021624.db2.gz BFZUVFUTSZCQMN-XMMPIXPASA-N 0 0 419.481 2.266 50 30 HEEARN N#CCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccc(F)cc1 ZINC000009540450 526448144 /nfs/dbraw/zinc/44/81/44/526448144.db2.gz ZNOWJAPUVZCHQM-QFIPXVFZSA-N 0 0 422.416 2.302 50 30 HEEARN N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1F ZINC000013135116 526448584 /nfs/dbraw/zinc/44/85/84/526448584.db2.gz QVMOZGJYTISSEL-UHFFFAOYSA-N 0 0 422.416 2.485 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3ccccc3)CC2)o1 ZINC000032816689 526633279 /nfs/dbraw/zinc/63/32/79/526633279.db2.gz WPMWZPKDACXYLM-UHFFFAOYSA-N 0 0 408.487 2.481 50 30 HEEARN NC(CN1CCN(c2ccccc2)CC1)=NOCC(=O)NCc1ccc(Cl)cc1 ZINC000040149497 526812932 /nfs/dbraw/zinc/81/29/32/526812932.db2.gz DGLCKPUNCXSIDP-UHFFFAOYSA-N 0 0 415.925 2.067 50 30 HEEARN O=C1/C(=N/NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCOCC1 ZINC000101115377 526948004 /nfs/dbraw/zinc/94/80/04/526948004.db2.gz QKAQDEPRCUFLIO-PTGBLXJZSA-N 0 0 413.478 2.153 50 30 HEEARN O=[N+]([O-])c1ccc(N2CCCC2)c(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1 ZINC000021345426 527361545 /nfs/dbraw/zinc/36/15/45/527361545.db2.gz KYRQOSGNCDYILQ-WSDLNYQXSA-N 0 0 415.429 2.407 50 30 HEEARN COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1O ZINC000001134413 557200275 /nfs/dbraw/zinc/20/02/75/557200275.db2.gz MVCOGTRDRIIDQJ-GFCCVEGCSA-N 0 0 418.256 2.387 50 30 HEEARN CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 ZINC000001172220 557224971 /nfs/dbraw/zinc/22/49/71/557224971.db2.gz QLRZOUCHTNUDHI-UHFFFAOYSA-N 0 0 424.276 2.483 50 30 HEEARN COC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1 ZINC000002560792 557356610 /nfs/dbraw/zinc/35/66/10/557356610.db2.gz VHGXRGXCDVQIKS-KRWDZBQOSA-N 0 0 407.444 2.168 50 30 HEEARN C(=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1c[nH]c2ccccc12 ZINC000004656095 557576498 /nfs/dbraw/zinc/57/64/98/557576498.db2.gz MDBDXRACFXMTJI-HZHRSRAPSA-N 0 0 407.478 2.077 50 30 HEEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000004820138 557602517 /nfs/dbraw/zinc/60/25/17/557602517.db2.gz MXDAFBRUBMLKLI-LJQANCHMSA-N 0 0 412.442 2.199 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000019883125 558301475 /nfs/dbraw/zinc/30/14/75/558301475.db2.gz OHRDXVSTTXAOIH-SFHVURJKSA-N 0 0 400.406 2.329 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000019882808 558301524 /nfs/dbraw/zinc/30/15/24/558301524.db2.gz NFJXJKPCMOJEQE-HXUWFJFHSA-N 0 0 407.470 2.382 50 30 HEEARN C=CCN1C2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345113 558427152 /nfs/dbraw/zinc/42/71/52/558427152.db2.gz HYVGLKZLXFNTSF-MGPUTAFESA-N 0 0 413.474 2.231 50 30 HEEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4c(OC)cc(OC)cc4OC)c3=O)c2c1 ZINC000013552718 558539539 /nfs/dbraw/zinc/53/95/39/558539539.db2.gz KULZKQOEKVINQI-LSHDLFTRSA-N 0 0 424.413 2.088 50 30 HEEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(NS(C)(=O)=O)CC1 ZINC000011105177 558799762 /nfs/dbraw/zinc/79/97/62/558799762.db2.gz SGFLPKDPYYKHSN-CYBMUJFWSA-N 0 0 424.592 2.229 50 30 HEEARN COc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000004600548 558840265 /nfs/dbraw/zinc/84/02/65/558840265.db2.gz LNQOPNZJSZRTBH-INIZCTEOSA-N 0 0 401.422 2.258 50 30 biogenic HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000013734673 558861832 /nfs/dbraw/zinc/86/18/32/558861832.db2.gz UXQZEIGKTBIRQB-LJQANCHMSA-N 0 0 420.473 2.297 50 30 HEEARN N#CCCN(CCN1CCOCC1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000058202211 558911535 /nfs/dbraw/zinc/91/15/35/558911535.db2.gz MEUJWDMSODFXMS-IBGZPJMESA-N 0 0 413.522 2.005 50 30 HEEARN Cc1ccc(Cn2c(N=NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000071782639 558911771 /nfs/dbraw/zinc/91/17/71/558911771.db2.gz GNVISQAGBNPTBH-QRVIBDJDSA-N 0 0 402.458 2.236 50 30 HEEARN C[C@](C#N)(NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O)C1CC1 ZINC000058246297 558914649 /nfs/dbraw/zinc/91/46/49/558914649.db2.gz HWWBQKZAXBMUKM-QZTJIDSGSA-N 0 0 424.379 2.161 50 30 HEEARN C=CCN(CC=C)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CCC ZINC000023044154 558993095 /nfs/dbraw/zinc/99/30/95/558993095.db2.gz NWHZSYSQCHZOQA-UHFFFAOYSA-N 0 0 408.549 2.386 50 30 HEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011450348 559076635 /nfs/dbraw/zinc/07/66/35/559076635.db2.gz LBFGXRGHKFXZBJ-CQSZACIVSA-N 0 0 419.528 2.357 50 30 HEEARN C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014196466 559155400 /nfs/dbraw/zinc/15/54/00/559155400.db2.gz HTKAFUPDRUTERP-ZDUSSCGKSA-N 0 0 424.896 2.038 50 30 HEEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1 ZINC000004856134 559192868 /nfs/dbraw/zinc/19/28/68/559192868.db2.gz UENVFQDXWKMLAB-LJQANCHMSA-N 0 0 414.513 2.348 50 30 HEEARN C#CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CC(C)(C)C1 ZINC000005035130 559232889 /nfs/dbraw/zinc/23/28/89/559232889.db2.gz MOUOENCRJFSTGP-DEOSSOPVSA-N 0 0 420.465 2.311 50 30 HEEARN C=C(C)[C@H]1OCCC[C@H]1C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 ZINC000225588858 559272108 /nfs/dbraw/zinc/27/21/08/559272108.db2.gz SKYBBUJHYRDLFT-RTBURBONSA-N 0 0 413.584 2.011 50 30 HEEARN COc1ccccc1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21 ZINC000252666782 559278991 /nfs/dbraw/zinc/27/89/91/559278991.db2.gz CFXALYKSMGMSHZ-FQEVSTJZSA-N 0 0 405.479 2.228 50 30 HEEARN C/C(Cl)=C\Cn1c(N=NC(C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005177497 559288881 /nfs/dbraw/zinc/28/88/81/559288881.db2.gz NFINNCBCGQNLHK-XMFLGODJSA-N 0 0 400.870 2.412 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)[C@@H]1CCCO1 ZINC000005307278 560563502 /nfs/dbraw/zinc/56/35/02/560563502.db2.gz XIKWUKBTBCTIIE-MIXPVSJYSA-N 0 0 400.909 2.120 50 30 HEEARN COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005377398 560574998 /nfs/dbraw/zinc/57/49/98/560574998.db2.gz KKOPDIIOAFGKME-ZXFOJKPWSA-N 0 0 412.533 2.351 50 30 HEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000005396704 560581182 /nfs/dbraw/zinc/58/11/82/560581182.db2.gz JCHGXFVVQCSPFO-APQWFKGBSA-N 0 0 410.517 2.058 50 30 HEEARN CSc1ccccc1NC(=O)C(=O)NCC1CCN(c2nccnc2C#N)CC1 ZINC000206607646 560585344 /nfs/dbraw/zinc/58/53/44/560585344.db2.gz JOCAJSALVNYNER-UHFFFAOYSA-N 0 0 410.503 2.041 50 30 HEEARN Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 ZINC000003315248 560592187 /nfs/dbraw/zinc/59/21/87/560592187.db2.gz ZCNGINLQLYMHOX-UHFFFAOYSA-N 0 0 422.441 2.101 50 30 HEEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000005489989 560597948 /nfs/dbraw/zinc/59/79/48/560597948.db2.gz JKLPOAIAGLNQAB-MRJHHRETSA-N 0 0 422.481 2.449 50 30 HEEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100875468 560761653 /nfs/dbraw/zinc/76/16/53/560761653.db2.gz BTKGWHGHOSQMSO-MSUUIHNZSA-N 0 0 421.481 2.450 50 30 HEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccco2)cc1 ZINC000102596393 560817671 /nfs/dbraw/zinc/81/76/71/560817671.db2.gz ATSDESGEYZYXAM-GHNGSUTGSA-N 0 0 401.415 2.109 50 30 HEEARN CCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000102819239 560829512 /nfs/dbraw/zinc/82/95/12/560829512.db2.gz UODZRTYVCHBXNR-MRXNPFEDSA-N 0 0 416.565 2.451 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)o1 ZINC000102891523 560833082 /nfs/dbraw/zinc/83/30/82/560833082.db2.gz NIPSMKJHVPTSQT-WOOAAIBNSA-N 0 0 411.458 2.127 50 30 HEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)C=Cc3ccccc3)CC2)C(=O)C1 ZINC000103885666 560844934 /nfs/dbraw/zinc/84/49/34/560844934.db2.gz SKJZRTJEBFLBQB-HJWRWDBZSA-N 0 0 409.530 2.276 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000103918100 560845057 /nfs/dbraw/zinc/84/50/57/560845057.db2.gz CLNQAVONTQMAAY-WOOAAIBNSA-N 0 0 413.426 2.126 50 30 HEEARN COc1ccc(NC(C)=C2C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104208676 560849773 /nfs/dbraw/zinc/84/97/73/560849773.db2.gz RGFGIKCGKNMGPN-LJLZWOEMSA-N 0 0 411.414 2.434 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000005322577 560852030 /nfs/dbraw/zinc/85/20/30/560852030.db2.gz MLIRYUCBHVFGJI-RWDYHCEOSA-N 0 0 409.316 2.241 50 30 HEEARN C=CCN1C(=O)N/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O ZINC000004690523 568419209 /nfs/dbraw/zinc/41/92/09/568419209.db2.gz WODARCYSMDMNOC-YRNVUSSQSA-N 0 0 414.199 2.474 50 30 HEEARN COc1cccc(-c2nc3n(c2C(=O)Nc2ccccc2C#N)CCS3(=O)=O)c1 ZINC000046023763 568424327 /nfs/dbraw/zinc/42/43/27/568424327.db2.gz WIAACWTUAFOONP-UHFFFAOYSA-N 0 0 408.439 2.470 50 30 HEEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2)c1 ZINC000046134207 568429842 /nfs/dbraw/zinc/42/98/42/568429842.db2.gz ZGOAFVAJAGXCBA-UHFFFAOYSA-N 0 0 423.517 2.484 50 30 HEEARN COC(=O)C[C@H](c1ccncc1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000604406393 568490934 /nfs/dbraw/zinc/49/09/34/568490934.db2.gz WDRPUHPOYABZIC-OKSBFYSISA-N 0 0 410.426 2.231 50 30 HEEARN C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 ZINC000002999410 568614366 /nfs/dbraw/zinc/61/43/66/568614366.db2.gz NFVZHCHTJBYZJN-GLCVTWPJSA-N 0 0 404.422 2.470 50 30 HEEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1csc(-c2ccc3c(c2)OCO3)n1 ZINC000095451141 568614485 /nfs/dbraw/zinc/61/44/85/568614485.db2.gz VOWVSVXYJAIMOX-UHFFFAOYSA-N 0 0 410.459 2.421 50 30 HEEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000002986462 568615710 /nfs/dbraw/zinc/61/57/10/568615710.db2.gz JDDDGVZBDJSXEB-QBFSEMIESA-N 0 0 402.501 2.140 50 30 HEEARN CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCCC2 ZINC000020647724 568638515 /nfs/dbraw/zinc/63/85/15/568638515.db2.gz WAPMJDPVCVXYJG-UHFFFAOYSA-N 0 0 409.534 2.226 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c1C#N ZINC000021354544 568687942 /nfs/dbraw/zinc/68/79/42/568687942.db2.gz SIWGVBXJJLSDSY-UHFFFAOYSA-N 0 0 404.426 2.499 50 30 HEEARN CC(C)(C)OC(=O)NC[C@]1(C)CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000225767357 568781162 /nfs/dbraw/zinc/78/11/62/568781162.db2.gz SIIKATFJZPCISG-NRFANRHFSA-N 0 0 400.479 2.051 50 30 HEEARN COCCOCCCNc1cc(NCCCOCCOC)c([N+](=O)[O-])cc1C#N ZINC000225816374 568782508 /nfs/dbraw/zinc/78/25/08/568782508.db2.gz NQAPUHSIENAMIY-UHFFFAOYSA-N 0 0 410.471 2.396 50 30 HEEARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1C#N ZINC000005938900 568830854 /nfs/dbraw/zinc/83/08/54/568830854.db2.gz HRAXMNXHQNYIIW-UHFFFAOYSA-N 0 0 400.460 2.166 50 30 HEEARN C=CCOC[C@H](O)CN(CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000230093668 568841063 /nfs/dbraw/zinc/84/10/63/568841063.db2.gz KZBYTGROMBBHFP-LSDHHAIUSA-N 0 0 421.563 2.121 50 30 HEEARN C=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O ZINC000003116916 568856597 /nfs/dbraw/zinc/85/65/97/568856597.db2.gz ZTAVCRDOPPVMSJ-UHFFFAOYSA-N 0 0 402.760 2.365 50 30 HEEARN NC1=C(c2ccccc2)C(=O)CN1c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000003178343 568859825 /nfs/dbraw/zinc/85/98/25/568859825.db2.gz KCRGKDLRSFWPDF-UHFFFAOYSA-N 0 0 409.467 2.475 50 30 HEEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc3ccccc3c(=O)[nH]2)cc1 ZINC000003216700 568862851 /nfs/dbraw/zinc/86/28/51/568862851.db2.gz BENIVSLBUBMVCH-KRWDZBQOSA-N 0 0 424.482 2.444 50 30 HEEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003343939 568884188 /nfs/dbraw/zinc/88/41/88/568884188.db2.gz XBOQXLNWGTYDBD-UHFFFAOYSA-N 0 0 415.471 2.384 50 30 HEEARN N#Cc1ccc(CSc2nnc(NC(=O)N[C@H]3CCCCNC3=O)s2)cc1 ZINC000058172522 568896156 /nfs/dbraw/zinc/89/61/56/568896156.db2.gz ZQBKQEBURKCISA-ZDUSSCGKSA-N 0 0 402.505 2.492 50 30 HEEARN C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000003481903 568908442 /nfs/dbraw/zinc/90/84/42/568908442.db2.gz VTXXMYGYOYORFA-UHFFFAOYSA-N 0 0 422.890 2.278 50 30 HEEARN Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012752235 568941314 /nfs/dbraw/zinc/94/13/14/568941314.db2.gz PIZNVSHDIQIEGX-UHFFFAOYSA-N 0 0 408.483 2.495 50 30 HEEARN Cc1cccc2nc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)n(C)c21 ZINC000084230020 568944923 /nfs/dbraw/zinc/94/49/23/568944923.db2.gz INKHAJGOZWZOIO-UHFFFAOYSA-N 0 0 411.487 2.004 50 30 HEEARN COc1ccc([C@@H]2c3c(=O)[nH]c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC 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/nfs/dbraw/zinc/01/01/59/569010159.db2.gz LTHGOVWOGBLYMC-UHFFFAOYSA-N 0 0 418.515 2.412 50 30 HEEARN N#Cc1ccccc1CS(=O)(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 ZINC000012848462 569010266 /nfs/dbraw/zinc/01/02/66/569010266.db2.gz UGFCHEDEHZYUSV-MRXNPFEDSA-N 0 0 410.542 2.139 50 30 HEEARN C=CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000006231395 569033726 /nfs/dbraw/zinc/03/37/26/569033726.db2.gz UJGUKLZNNJISIL-UHFFFAOYSA-N 0 0 407.517 2.200 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000006658849 569083493 /nfs/dbraw/zinc/08/34/93/569083493.db2.gz CPXXQVVSLVQVDT-WCFDQUBMSA-N 0 0 409.316 2.241 50 30 HEEARN CC1CCC(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000006708268 569095482 /nfs/dbraw/zinc/09/54/82/569095482.db2.gz NHGYAFXFWFDPTD-MPCAOIJTSA-N 0 0 407.561 2.485 50 30 HEEARN Cc1oc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc1C(=O)N1CCOCC1 ZINC000065232265 569201951 /nfs/dbraw/zinc/20/19/51/569201951.db2.gz SYGRTXKDWFUBJK-UHFFFAOYSA-N 0 0 408.458 2.347 50 30 HEEARN Cc1nn(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(=O)c(C#N)c1C ZINC000007385193 569235976 /nfs/dbraw/zinc/23/59/76/569235976.db2.gz DWVSSIBIFMJKIZ-GOSISDBHSA-N 0 0 408.458 2.257 50 30 HEEARN C#CCNC(=O)CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)c2cc(OC)ccc21 ZINC000170614996 569247295 /nfs/dbraw/zinc/24/72/95/569247295.db2.gz XFGUHVZRMXYVOO-INIZCTEOSA-N 0 0 401.463 2.137 50 30 HEEARN C=CCNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC=C)cc2)cc1 ZINC000002165856 569281774 /nfs/dbraw/zinc/28/17/74/569281774.db2.gz OLLZCSZRWWNKMR-UHFFFAOYSA-N 0 0 408.501 2.408 50 30 HEEARN O=C(C=C1NCCN1CCN1CCNC1=CC(=O)c1ccccc1)c1ccccc1 ZINC000252478416 569288802 /nfs/dbraw/zinc/28/88/02/569288802.db2.gz ALYSWIOCBWGAJB-BOYKQRMESA-N 0 0 402.498 2.245 50 30 HEEARN COc1ccc(C=NN(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC ZINC000252642256 569318767 /nfs/dbraw/zinc/31/87/67/569318767.db2.gz ZKIGZUIQIMQYTE-UHFFFAOYSA-N 0 0 404.404 2.027 50 30 HEEARN COc1ccccc1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21 ZINC000252666783 569319033 /nfs/dbraw/zinc/31/90/33/569319033.db2.gz CFXALYKSMGMSHZ-HXUWFJFHSA-N 0 0 405.479 2.228 50 30 HEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCC(=O)OC(C)(C)C)cc1 ZINC000144794571 569363620 /nfs/dbraw/zinc/36/36/20/569363620.db2.gz GAURGLGHXALBCV-UHFFFAOYSA-N 0 0 418.508 2.092 50 30 HEEARN COc1ccc(C=NNc2nc3c(c(O)nc(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000254311702 569387549 /nfs/dbraw/zinc/38/75/49/569387549.db2.gz KTPRCAPIGNLNGY-UHFFFAOYSA-N 0 0 422.420 2.478 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1cccs1)N1CCOCC1 ZINC000013011470 569406625 /nfs/dbraw/zinc/40/66/25/569406625.db2.gz RKARFUDPULXGRJ-GOSISDBHSA-N 0 0 414.531 2.047 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1 ZINC000013123600 569409519 /nfs/dbraw/zinc/40/95/19/569409519.db2.gz OFYUBCFOLZCSMD-QGZVFWFLSA-N 0 0 407.386 2.309 50 30 HEEARN C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000013164025 569410225 /nfs/dbraw/zinc/41/02/25/569410225.db2.gz QFEFWUJORLFLRT-QFIPXVFZSA-N 0 0 420.425 2.125 50 30 HEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1 ZINC000067287352 571064933 /nfs/dbraw/zinc/06/49/33/571064933.db2.gz CZIOCUDTKDJDRF-LJQANCHMSA-N 0 0 418.925 2.315 50 30 HEEARN C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C ZINC000008704311 571102975 /nfs/dbraw/zinc/10/29/75/571102975.db2.gz OZPKVUWATNIDDF-CQSZACIVSA-N 0 0 410.453 2.417 50 30 HEEARN C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cccc(C#N)c1 ZINC000008719301 571106454 /nfs/dbraw/zinc/10/64/54/571106454.db2.gz HFOCQOHGRTYLGK-SNVBAGLBSA-N 0 0 407.835 2.043 50 30 HEEARN C#Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c1 ZINC000040047070 571143006 /nfs/dbraw/zinc/14/30/06/571143006.db2.gz VMKVAJUHNGYQAU-UHFFFAOYSA-N 0 0 413.499 2.067 50 30 HEEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCOCCO ZINC000009329337 571248468 /nfs/dbraw/zinc/24/84/68/571248468.db2.gz FIZSKSLHFGUNHL-KRWDZBQOSA-N 0 0 403.456 2.344 50 30 HEEARN COCc1cc(C)nc(OC[C@H]2OC(c3ccccc3OC)=NN2C(C)=O)c1C#N ZINC000009529765 571266649 /nfs/dbraw/zinc/26/66/49/571266649.db2.gz NEWMOLAOWUBEDK-LJQANCHMSA-N 0 0 410.430 2.362 50 30 HEEARN Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000010452610 571303182 /nfs/dbraw/zinc/30/31/82/571303182.db2.gz WMKPMMGMNIXVSW-UHFFFAOYSA-N 0 0 413.499 2.169 50 30 HEEARN C#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000020778038 518262117 /nfs/dbraw/zinc/26/21/17/518262117.db2.gz RMYQJAFMEUPQKS-HXUWFJFHSA-N 0 0 417.531 2.474 50 30 HEEARN C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C[C@@H]1CCCO1 ZINC000023424626 518602212 /nfs/dbraw/zinc/60/22/12/518602212.db2.gz RGUYYQHPCXTZBA-ZDUSSCGKSA-N 0 0 421.505 2.136 50 30 HEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c21 ZINC000049006584 518837199 /nfs/dbraw/zinc/83/71/99/518837199.db2.gz TWHPXXVMHMKJHR-UHFFFAOYSA-N 0 0 420.878 2.169 50 30 HEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1cccs1 ZINC000012384915 518970614 /nfs/dbraw/zinc/97/06/14/518970614.db2.gz GRVOZKFLRYCWOP-QMJOVRGKSA-N 0 0 423.519 2.421 50 30 HEEARN C=CCn1c(=O)c(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 ZINC000033068631 519153086 /nfs/dbraw/zinc/15/30/86/519153086.db2.gz IKOKMHACQSEGBN-UHFFFAOYSA-N 0 0 402.454 2.189 50 30 HEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1 ZINC000016741029 519356428 /nfs/dbraw/zinc/35/64/28/519356428.db2.gz FWUHHICZHIGKPS-ZHNYTEGSSA-N 0 0 403.323 2.379 50 30 HEEARN CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)N(C)CCC#N ZINC000011766454 519820312 /nfs/dbraw/zinc/82/03/12/519820312.db2.gz CNJSQUGPMBPBRY-INIZCTEOSA-N 0 0 424.295 2.119 50 30 HEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000011907260 521069729 /nfs/dbraw/zinc/06/97/29/521069729.db2.gz FIKJHBUDIHBMQQ-LQTLPLJTSA-N 0 0 403.323 2.461 50 30 HEEARN CCOc1ccc(NCC(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N(C)C ZINC000012522802 521126731 /nfs/dbraw/zinc/12/67/31/521126731.db2.gz XBJRZQBGAAREEV-UHFFFAOYSA-N 0 0 416.503 2.452 50 30 HEEARN CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O ZINC000013285415 521143295 /nfs/dbraw/zinc/14/32/95/521143295.db2.gz DGWIJMWFTDFEFR-QVCTZJTFSA-N 0 0 406.479 2.180 50 30 HEEARN COc1ccc(Br)cc1S(=O)(=O)NCCNc1ncccc1C#N ZINC000032932850 523508669 /nfs/dbraw/zinc/50/86/69/523508669.db2.gz MLYCNAIBTYCXNR-UHFFFAOYSA-N 0 0 411.281 2.115 50 30 HEEARN COc1ccc(NC(=NS(C)(=O)=O)NCc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000033116348 524378010 /nfs/dbraw/zinc/37/80/10/524378010.db2.gz UXNUGTCALIXFDW-UHFFFAOYSA-N 0 0 423.491 2.238 50 30 HEEARN COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000032908718 525095924 /nfs/dbraw/zinc/09/59/24/525095924.db2.gz QKFKUWZYEIKPKM-UHFFFAOYSA-N 0 0 407.451 2.390 50 30 HEEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN ZINC000020611729 525353433 /nfs/dbraw/zinc/35/34/33/525353433.db2.gz MZUFZTCGDNWFOJ-BZRUYPMDSA-N 0 0 403.519 2.320 50 30 biogenic HEEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 ZINC000007987933 526442924 /nfs/dbraw/zinc/44/29/24/526442924.db2.gz VUMJPCMSFKNGTD-UHFFFAOYSA-N 0 0 405.370 2.384 50 30 HEEARN O=C(C[C@H]1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035388112 527182812 /nfs/dbraw/zinc/18/28/12/527182812.db2.gz RSSBOGFFCZLMFS-QGZVFWFLSA-N 0 0 413.455 2.398 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)[C@H]1CCCO1 ZINC000245325279 527662624 /nfs/dbraw/zinc/66/26/24/527662624.db2.gz DYTHVPBTNIIRJX-BSYAPOIXSA-N 0 0 400.909 2.120 50 30 HEEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004148776 557520657 /nfs/dbraw/zinc/52/06/57/557520657.db2.gz WLKANZQYJCAZSY-FGDXXIHYSA-N 0 0 414.414 2.381 50 30 HEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1 ZINC000004285188 557535994 /nfs/dbraw/zinc/53/59/94/557535994.db2.gz XIFWRWSLJSJJGO-UMDDVLRSSA-N 0 0 416.869 2.411 50 30 HEEARN Clc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1 ZINC000004598858 557570975 /nfs/dbraw/zinc/57/09/75/557570975.db2.gz ZXKKIKDOFRSSPT-KGENOOAVSA-N 0 0 402.886 2.249 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccccc1O ZINC000004815670 557601243 /nfs/dbraw/zinc/60/12/43/557601243.db2.gz FWNHMCZOEGJSPI-ZVHZXABRSA-N 0 0 418.457 2.024 50 30 HEEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004870729 557608594 /nfs/dbraw/zinc/60/85/94/557608594.db2.gz NFNDFYVNDUYUKZ-GOSISDBHSA-N 0 0 409.398 2.309 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000005135284 557637761 /nfs/dbraw/zinc/63/77/61/557637761.db2.gz YERVUXCUVBERMZ-FQEVSTJZSA-N 0 0 407.470 2.301 50 30 HEEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc21 ZINC000004368888 558462309 /nfs/dbraw/zinc/46/23/09/558462309.db2.gz PVBKIFAUHDTAIN-HNENSFHCSA-N 0 0 408.410 2.367 50 30 HEEARN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000013042346 558508199 /nfs/dbraw/zinc/50/81/99/558508199.db2.gz ANENQUQGRUHWLZ-UHFFFAOYSA-N 0 0 415.443 2.236 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000018100827 558831044 /nfs/dbraw/zinc/83/10/44/558831044.db2.gz OHRDXVSTTXAOIH-GOSISDBHSA-N 0 0 400.406 2.329 50 30 HEEARN CCOC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 ZINC000013655050 558850482 /nfs/dbraw/zinc/85/04/82/558850482.db2.gz SNJFSMNGDFBMIO-UHFFFAOYSA-N 0 0 404.470 2.321 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000013734676 558861744 /nfs/dbraw/zinc/86/17/44/558861744.db2.gz UXQZEIGKTBIRQB-IBGZPJMESA-N 0 0 420.473 2.297 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccccn2)c(=O)c1C#N ZINC000033048838 558886244 /nfs/dbraw/zinc/88/62/44/558886244.db2.gz KLUZGESUFDNBNQ-UHFFFAOYSA-N 0 0 415.453 2.301 50 30 HEEARN C=CCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cc(Br)ccc1OC ZINC000004716225 558915710 /nfs/dbraw/zinc/91/57/10/558915710.db2.gz PYGSJLUVWUMEDS-AWEZNQCLSA-N 0 0 406.240 2.462 50 30 HEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cncn2)cs1 ZINC000004727219 558932448 /nfs/dbraw/zinc/93/24/48/558932448.db2.gz IIQBNNKTAKNOPZ-MRXNPFEDSA-N 0 0 400.460 2.242 50 30 HEEARN CN(C)c1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004867681 559193807 /nfs/dbraw/zinc/19/38/07/559193807.db2.gz GHFYDRPAKBGUBP-QGZVFWFLSA-N 0 0 408.502 2.351 50 30 HEEARN C=CCN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005267034 560553929 /nfs/dbraw/zinc/55/39/29/560553929.db2.gz HBOUIFAPXPJQTM-LMPADWOJSA-N 0 0 402.900 2.305 50 30 HEEARN CC(C)(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005345034 560569651 /nfs/dbraw/zinc/56/96/51/560569651.db2.gz SAGMKNGGBFZGNO-ZGLRAZNNSA-N 0 0 410.517 2.453 50 30 HEEARN CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005345029 560569658 /nfs/dbraw/zinc/56/96/58/560569658.db2.gz SAGMKNGGBFZGNO-IGSOFXLDSA-N 0 0 410.517 2.453 50 30 HEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000005396700 560581213 /nfs/dbraw/zinc/58/12/13/560581213.db2.gz JCHGXFVVQCSPFO-PCXBOJNVSA-N 0 0 410.517 2.058 50 30 HEEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 ZINC000003219443 560589779 /nfs/dbraw/zinc/58/97/79/560589779.db2.gz DEHSVTQXGBHFKQ-UHFFFAOYSA-N 0 0 415.471 2.384 50 30 HEEARN CCOc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1OC ZINC000005673724 560775418 /nfs/dbraw/zinc/77/54/18/560775418.db2.gz PSNONMCBJXMIIO-KRWDZBQOSA-N 0 0 411.458 2.056 50 30 HEEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000101125564 560788173 /nfs/dbraw/zinc/78/81/73/560788173.db2.gz BZIXVOTXOWAKND-LCIOQVQZSA-N 0 0 411.936 2.088 50 30 HEEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102705970 560820583 /nfs/dbraw/zinc/82/05/83/560820583.db2.gz VMQNYHXSQAXZTN-KPCNDYDLSA-N 0 0 423.469 2.375 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccccc1 ZINC000104235771 560849931 /nfs/dbraw/zinc/84/99/31/560849931.db2.gz YFZIWIOKUQTTJK-NHFXJNLRSA-N 0 0 407.470 2.226 50 30 HEEARN COC(=O)c1cccc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)c1 ZINC000046134482 568429888 /nfs/dbraw/zinc/42/98/88/568429888.db2.gz WRBIKTSHGPPPQW-UHFFFAOYSA-N 0 0 410.474 2.003 50 30 HEEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046135046 568430017 /nfs/dbraw/zinc/43/00/17/568430017.db2.gz ZLJXUQYGWZGWEH-UHFFFAOYSA-N 0 0 424.501 2.296 50 30 HEEARN COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)c(=O)c1C#N ZINC000000810887 568491523 /nfs/dbraw/zinc/49/15/23/568491523.db2.gz CPQJRJQPJVRLFS-UHFFFAOYSA-N 0 0 403.822 2.254 50 30 HEEARN C=CCOCCN1C(=O)[C@H]2[C@@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000002999412 568609505 /nfs/dbraw/zinc/60/95/05/568609505.db2.gz NFVZHCHTJBYZJN-XLLHFJCQSA-N 0 0 404.422 2.470 50 30 HEEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000254519206 568719964 /nfs/dbraw/zinc/71/99/64/568719964.db2.gz SQNLCUSQUDWEEM-UHFFFAOYSA-N 0 0 420.448 2.262 50 30 HEEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCOCC4)o3)cc2)CC1 ZINC000012421226 568720247 /nfs/dbraw/zinc/72/02/47/568720247.db2.gz AOBJDSCSHAOKKT-UHFFFAOYSA-N 0 0 416.503 2.470 50 30 HEEARN CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1 ZINC000012421181 568720265 /nfs/dbraw/zinc/72/02/65/568720265.db2.gz ZFPMEWOLBICCRQ-UHFFFAOYSA-N 0 0 415.519 2.140 50 30 HEEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1 ZINC000012421010 568720643 /nfs/dbraw/zinc/72/06/43/568720643.db2.gz SBVZKJWBPULATG-UHFFFAOYSA-N 0 0 400.464 2.162 50 30 HEEARN N#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)c(F)c1 ZINC000096324955 568734664 /nfs/dbraw/zinc/73/46/64/568734664.db2.gz NRYCLYPZOYSXIY-UHFFFAOYSA-N 0 0 404.405 2.081 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C ZINC000257357141 568818108 /nfs/dbraw/zinc/81/81/08/568818108.db2.gz MHKSVJLDCGZOIC-ITZWKHCVSA-N 0 0 402.487 2.273 50 30 HEEARN CC(=O)OC[C@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000257356123 568818111 /nfs/dbraw/zinc/81/81/11/568818111.db2.gz FYYJWGJXCGWAHJ-ZYOWZNIRSA-N 0 0 404.503 2.352 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C ZINC000257357142 568818124 /nfs/dbraw/zinc/81/81/24/568818124.db2.gz MHKSVJLDCGZOIC-OQXZECJISA-N 0 0 402.487 2.273 50 30 HEEARN COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000005936988 568830314 /nfs/dbraw/zinc/83/03/14/568830314.db2.gz AMUAVRBCOMGXPW-UHFFFAOYSA-N 0 0 413.499 2.033 50 30 HEEARN C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003430936 568859225 /nfs/dbraw/zinc/85/92/25/568859225.db2.gz RXXQISOOLAWWSQ-UHFFFAOYSA-N 0 0 414.911 2.364 50 30 HEEARN CC(=O)Nc1ccc(S(=O)(=O)n2c(N)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000003214420 568861980 /nfs/dbraw/zinc/86/19/80/568861980.db2.gz AMCDQNRFTWANHV-UHFFFAOYSA-N 0 0 406.427 2.234 50 30 HEEARN COc1ccc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(OC)c1OC ZINC000003305849 568877374 /nfs/dbraw/zinc/87/73/74/568877374.db2.gz KZVUWSFXKSEJMV-UHFFFAOYSA-N 0 0 409.398 2.303 50 30 HEEARN C=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217673793 568904950 /nfs/dbraw/zinc/90/49/50/568904950.db2.gz PYFGXPZXONCDPE-HXUWFJFHSA-N 0 0 407.426 2.121 50 30 biogenic HEEARN N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000003602011 568919248 /nfs/dbraw/zinc/91/92/48/568919248.db2.gz YHUYKKVFQBFKHH-UHFFFAOYSA-N 0 0 419.890 2.124 50 30 HEEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCCn1[nH]c(=O)c2ccccc2c1=O ZINC000670453275 568928823 /nfs/dbraw/zinc/92/88/23/568928823.db2.gz FFGKGIRQBFWUIR-UHFFFAOYSA-N 0 0 403.438 2.425 50 30 HEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(N(C)C)cc1 ZINC000004168532 568963537 /nfs/dbraw/zinc/96/35/37/568963537.db2.gz XMTUKCOKLQMUHG-DZCCDHAISA-N 0 0 415.486 2.251 50 30 HEEARN CCOC(=O)C1C(C)=Nc2c(C#N)c(N3CCOCC3)nn2[C@H]1c1ccc(OC)cc1 ZINC000007986613 568964933 /nfs/dbraw/zinc/96/49/33/568964933.db2.gz LRUKNAZKEWBBRW-IBGZPJMESA-N 0 0 423.473 2.452 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccc(F)c3)CC2)cc1 ZINC000008051258 568970808 /nfs/dbraw/zinc/97/08/08/568970808.db2.gz SUIWEZVJJGNPIE-UHFFFAOYSA-N 0 0 415.490 2.457 50 30 HEEARN CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1 ZINC000008186459 568980496 /nfs/dbraw/zinc/98/04/96/568980496.db2.gz DVDXISAMIUFSPM-OAHLLOKOSA-N 0 0 415.471 2.087 50 30 HEEARN Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C1CC1 ZINC000008314998 568989819 /nfs/dbraw/zinc/98/98/19/568989819.db2.gz RRLAGKWGYZWJPA-UHFFFAOYSA-N 0 0 412.515 2.458 50 30 HEEARN C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@H]32)C(=O)NC1=S ZINC000014944669 569004265 /nfs/dbraw/zinc/00/42/65/569004265.db2.gz VRDFBBPSJLJMTB-APXLUKDGSA-N 0 0 414.487 2.172 50 30 HEEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)C(=O)NC1=S ZINC000001152926 569006440 /nfs/dbraw/zinc/00/64/40/569006440.db2.gz WUJWZXVXZIWYBE-UXBLZVDNSA-N 0 0 411.277 2.279 50 30 HEEARN CCn1c2ccc(C(=O)NCCSCc3ccccc3C#N)cc2[nH]c(=O)c1=O ZINC000012935092 569026279 /nfs/dbraw/zinc/02/62/79/569026279.db2.gz ZOAYSVLOCUTQHL-UHFFFAOYSA-N 0 0 408.483 2.245 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)[C@H]1CCCO1 ZINC000245255658 569055439 /nfs/dbraw/zinc/05/54/39/569055439.db2.gz JZKSOGPAQKMPAQ-BSYAPOIXSA-N 0 0 400.909 2.120 50 30 HEEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1CNC(=O)NC(C)C ZINC000006869870 569160322 /nfs/dbraw/zinc/16/03/22/569160322.db2.gz ORIIRWCUKOROBE-INIZCTEOSA-N 0 0 406.552 2.371 50 30 HEEARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000036408712 569175160 /nfs/dbraw/zinc/17/51/60/569175160.db2.gz WNOGTOGZIKJSMN-UHFFFAOYSA-N 0 0 412.515 2.120 50 30 HEEARN CCc1nnc(N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c1CC ZINC000170662085 569297371 /nfs/dbraw/zinc/29/73/71/569297371.db2.gz UGKHBOHAMFQACA-OAQYLSRUSA-N 0 0 404.518 2.401 50 30 HEEARN C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530060 569382515 /nfs/dbraw/zinc/38/25/15/569382515.db2.gz BAOMKOXOVLCSLQ-DIPCECEDSA-N 0 0 401.503 2.223 50 30 biogenic HEEARN C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1 ZINC000002403831 569395875 /nfs/dbraw/zinc/39/58/75/569395875.db2.gz PRHJFTASLJKJQG-CPNJWEJPSA-N 0 0 421.453 2.354 50 30 HEEARN Cc1nc2c(n1CCO)CC[C@@H](NC(=O)CCCn1nnc(-c3ccccc3)n1)C2 ZINC000328591675 569415201 /nfs/dbraw/zinc/41/52/01/569415201.db2.gz LTNCVHCLHMGXAK-QGZVFWFLSA-N 0 0 409.494 2.132 50 30 HEEARN C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cccc(C#N)c1 ZINC000008719300 571106445 /nfs/dbraw/zinc/10/64/45/571106445.db2.gz HFOCQOHGRTYLGK-JTQLQIEISA-N 0 0 407.835 2.043 50 30 HEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000008771415 571117224 /nfs/dbraw/zinc/11/72/24/571117224.db2.gz KJCIAUIPFLUVAV-GOSISDBHSA-N 0 0 411.410 2.052 50 30 HEEARN C=CCNc1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)s1 ZINC000008772534 571117645 /nfs/dbraw/zinc/11/76/45/571117645.db2.gz RAKMLTVKEWWBDK-UHFFFAOYSA-N 0 0 409.562 2.274 50 30 HEEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000009242781 571240930 /nfs/dbraw/zinc/24/09/30/571240930.db2.gz WEBFNEUHFTYPDQ-UCPXIFCCSA-N 0 0 424.544 2.495 50 30 HEEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000009242780 571241035 /nfs/dbraw/zinc/24/10/35/571241035.db2.gz WEBFNEUHFTYPDQ-HTZASDLASA-N 0 0 424.544 2.495 50 30 HEEARN CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCCC3)nc(N3CCOCC3)c2CO1 ZINC000071280779 571290666 /nfs/dbraw/zinc/29/06/66/571290666.db2.gz KBOIVXWRFVZGHI-UHFFFAOYSA-N 0 0 414.506 2.032 50 30 HEEARN CO[C@H]1CN(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)[C@H]1c1cccnc1 ZINC000575560803 1076351361 /nfs/dbraw/zinc/35/13/61/1076351361.db2.gz YVFYSJQUNHGHDS-SFTDATJTSA-N 0 0 412.515 2.178 50 30 HEEARN CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000000725008 132231948 /nfs/dbraw/zinc/23/19/48/132231948.db2.gz NYHWBQSUAIMRDR-UHFFFAOYSA-N 0 0 402.451 2.031 50 30 HEEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000002195384 132249250 /nfs/dbraw/zinc/24/92/50/132249250.db2.gz ZDBMQVYNRNQFGI-LJQANCHMSA-N 0 0 407.499 2.420 50 30 HEEARN N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000007903115 132326225 /nfs/dbraw/zinc/32/62/25/132326225.db2.gz AYTIFNKPKHGXKA-UHFFFAOYSA-N 0 0 417.462 2.370 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccccc2Cl)cc1 ZINC000026078496 518288224 /nfs/dbraw/zinc/28/82/24/518288224.db2.gz RBCZQMBWVZWEHE-UHFFFAOYSA-N 0 0 406.891 2.403 50 30 HEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc(O)cc1 ZINC000039948150 518469275 /nfs/dbraw/zinc/46/92/75/518469275.db2.gz KWLYOSVZLGOKIR-ZVHZXABRSA-N 0 0 418.457 2.024 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCN3CCOCC3)c(=O)oc2c1 ZINC000020623467 518615338 /nfs/dbraw/zinc/61/53/38/518615338.db2.gz DXUGYHMGTOKYAZ-UHFFFAOYSA-N 0 0 400.475 2.047 50 30 HEEARN C=CCNC(=O)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1 ZINC000021533441 518934443 /nfs/dbraw/zinc/93/44/43/518934443.db2.gz CDQXWXXSWYXOIO-UHFFFAOYSA-N 0 0 419.485 2.127 50 30 HEEARN C=CCOC(=O)c1sc2[nH]c(CN(CC(C)C)C[C@H](O)COC)nc(=O)c2c1C ZINC000036207342 518979676 /nfs/dbraw/zinc/97/96/76/518979676.db2.gz GTHIREOOIALRNJ-AWEZNQCLSA-N 0 0 423.535 2.101 50 30 HEEARN C=CCOC[C@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036157099 518990855 /nfs/dbraw/zinc/99/08/55/518990855.db2.gz QNPDANXDLKVSPY-OAHLLOKOSA-N 0 0 421.563 2.265 50 30 HEEARN C=CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2ccccc2)c1=O ZINC000034693451 519156153 /nfs/dbraw/zinc/15/61/53/519156153.db2.gz FUUVBSJNNISXID-UHFFFAOYSA-N 0 0 416.437 2.426 50 30 HEEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2cccc(OC)c2)c1=O ZINC000034694303 519158178 /nfs/dbraw/zinc/15/81/78/519158178.db2.gz HZNHAPDFXBGVJU-UHFFFAOYSA-N 0 0 413.437 2.463 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C ZINC000021668542 519254692 /nfs/dbraw/zinc/25/46/92/519254692.db2.gz MTKMZOJIBWSURV-ZIAGYGMSSA-N 0 0 424.548 2.159 50 30 HEEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NC[C@@H]2CCCO2)c1C ZINC000021807266 519271113 /nfs/dbraw/zinc/27/11/13/519271113.db2.gz BDMDJCXLYHSAAM-SFHVURJKSA-N 0 0 421.501 2.280 50 30 HEEARN CC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000032094079 519735086 /nfs/dbraw/zinc/73/50/86/519735086.db2.gz YNVDUUPICIHQDG-HXUWFJFHSA-N 0 0 418.457 2.341 50 30 HEEARN COc1cc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC ZINC000032665119 522659276 /nfs/dbraw/zinc/65/92/76/522659276.db2.gz TWWXLEWUJFMOSD-UHFFFAOYSA-N 0 0 424.501 2.340 50 30 HEEARN CN(CCCNC(=O)c1cccc(S(=O)(=O)NCCC#N)c1)c1ccccc1 ZINC000024836986 522767891 /nfs/dbraw/zinc/76/78/91/522767891.db2.gz LCJDDGZCUBEMPQ-UHFFFAOYSA-N 0 0 400.504 2.135 50 30 HEEARN CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@H](c2ccccc2)C1 ZINC000032906559 523882499 /nfs/dbraw/zinc/88/24/99/523882499.db2.gz SCRHFEJQSANUSH-FQEVSTJZSA-N 0 0 412.515 2.007 50 30 HEEARN COc1ccc(S(=O)(=O)N=C2NCN(CCC3=CCCCC3)CN2)cc1OC ZINC000040387053 525050194 /nfs/dbraw/zinc/05/01/94/525050194.db2.gz WYDCDPMKBNHQOK-UHFFFAOYSA-N 0 0 408.524 2.049 50 30 HEEARN N#Cc1ccc(COC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c(F)c1 ZINC000032860312 526629328 /nfs/dbraw/zinc/62/93/28/526629328.db2.gz XDVOBPAXVYKYIR-QGZVFWFLSA-N 0 0 413.430 2.354 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000102531325 526952772 /nfs/dbraw/zinc/95/27/72/526952772.db2.gz QTMNNPVARYYRKD-SELCWUDQSA-N 0 0 400.406 2.173 50 30 HEEARN COC1(OC)[C@@H](c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000000721494 557070876 /nfs/dbraw/zinc/07/08/76/557070876.db2.gz MOWLZXOQWIAMHZ-RBUKOAKNSA-N 0 0 417.483 2.498 50 30 HEEARN COC1(OC)[C@@H](c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000000721493 557070962 /nfs/dbraw/zinc/07/09/62/557070962.db2.gz MOWLZXOQWIAMHZ-OALUTQOASA-N 0 0 417.483 2.498 50 30 HEEARN COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1O ZINC000001134414 557200243 /nfs/dbraw/zinc/20/02/43/557200243.db2.gz MVCOGTRDRIIDQJ-LBPRGKRZSA-N 0 0 418.256 2.387 50 30 HEEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000004148759 557520362 /nfs/dbraw/zinc/52/03/62/557520362.db2.gz HPKNHOGSUNXFFK-QOJFYFMMSA-N 0 0 413.426 2.201 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccccc1 ZINC000006813700 557724626 /nfs/dbraw/zinc/72/46/26/557724626.db2.gz JMWZHWAEKPCUBQ-FQEVSTJZSA-N 0 0 407.470 2.382 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000006813634 557724683 /nfs/dbraw/zinc/72/46/83/557724683.db2.gz MVCAKCNQEPVPTN-GOSISDBHSA-N 0 0 413.499 2.444 50 30 HEEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000022789254 557824301 /nfs/dbraw/zinc/82/43/01/557824301.db2.gz YYMURVOJYFNHPY-UHFFFAOYSA-N 0 0 406.486 2.476 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000019884518 558301775 /nfs/dbraw/zinc/30/17/75/558301775.db2.gz IIXZPROPBDIPLR-LJQANCHMSA-N 0 0 411.433 2.131 50 30 HEEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)C(C(=O)OC)=Nc3nnnn32)ccc1O ZINC000012467904 558420676 /nfs/dbraw/zinc/42/06/76/558420676.db2.gz BHFYNAGNZYEPOW-GOSISDBHSA-N 0 0 421.413 2.102 50 30 HEEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1OC ZINC000013623853 558550401 /nfs/dbraw/zinc/55/04/01/558550401.db2.gz BFWXVLQPMKYSEZ-AUEPDCJTSA-N 0 0 424.461 2.256 50 30 HEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cncn2)cs1 ZINC000004727218 558932465 /nfs/dbraw/zinc/93/24/65/558932465.db2.gz IIQBNNKTAKNOPZ-INIZCTEOSA-N 0 0 400.460 2.242 50 30 HEEARN CN(CC(=O)NCCCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000023133797 559017743 /nfs/dbraw/zinc/01/77/43/559017743.db2.gz ZPRFFOIEBLYDKI-UHFFFAOYSA-N 0 0 419.478 2.293 50 30 HEEARN CN(C(=S)S[C@@](C)(C#N)CCC(=O)ON1C(=O)CCC1=O)c1ccncc1 ZINC000097944301 559124654 /nfs/dbraw/zinc/12/46/54/559124654.db2.gz DDFYYWVROUGVQD-QGZVFWFLSA-N 0 0 406.489 2.206 50 30 HEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000101316349 559146018 /nfs/dbraw/zinc/14/60/18/559146018.db2.gz YRDPOAYTCGEIKR-RWTORFTKSA-N 0 0 417.458 2.391 50 30 HEEARN O=C1CN(/N=C/c2ccc3c(c2)OCO3)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692247 559186286 /nfs/dbraw/zinc/18/62/86/559186286.db2.gz NKDWEXWVDFDQCK-WVZWPQFDSA-N 0 0 402.410 2.026 50 30 HEEARN NC(=O)COc1cccc(/C=C2\CC/C(=C\c3cccc(OCC(N)=O)c3)C2=O)c1 ZINC000004907445 559200725 /nfs/dbraw/zinc/20/07/25/559200725.db2.gz NVNQBCNUMTXPMO-BEQMOXJMSA-N 0 0 406.438 2.245 50 30 HEEARN C=CCN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005267039 560553855 /nfs/dbraw/zinc/55/38/55/560553855.db2.gz HBOUIFAPXPJQTM-SZFSDLTGSA-N 0 0 402.900 2.305 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)[C@@H]1CCCO1 ZINC000005305463 560563345 /nfs/dbraw/zinc/56/33/45/560563345.db2.gz JZKSOGPAQKMPAQ-PIHVTJDLSA-N 0 0 400.909 2.120 50 30 HEEARN COc1cc2c(cc1OC)C(=CC(=O)c1cccc(S(=O)(=O)N(C)C)c1)NCC2 ZINC000005353695 560569345 /nfs/dbraw/zinc/56/93/45/560569345.db2.gz HGMFTGURANOKEB-AQTBWJFISA-N 0 0 416.499 2.324 50 30 HEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000206605810 560585092 /nfs/dbraw/zinc/58/50/92/560585092.db2.gz ODNXSNPAFSXRIK-UHFFFAOYSA-N 0 0 411.531 2.422 50 30 HEEARN COc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1Cl ZINC000206606058 560585126 /nfs/dbraw/zinc/58/51/26/560585126.db2.gz FXPDYQXUXGPKJS-UHFFFAOYSA-N 0 0 421.910 2.205 50 30 HEEARN CSCC[C@H](NC(C)=O)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003117153 560627284 /nfs/dbraw/zinc/62/72/84/560627284.db2.gz CECGJUSTWDQEHD-AWEZNQCLSA-N 0 0 409.533 2.238 50 30 biogenic HEEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000017857017 560729500 /nfs/dbraw/zinc/72/95/00/560729500.db2.gz DJPMIKKIZQBNLJ-UVIRAJKCSA-N 0 0 419.481 2.392 50 30 HEEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000017885253 560729861 /nfs/dbraw/zinc/72/98/61/560729861.db2.gz FKEMSVVLGAYSFN-JSYSADPWSA-N 0 0 400.909 2.360 50 30 HEEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100910202 560762600 /nfs/dbraw/zinc/76/26/00/560762600.db2.gz VNJPTZMOZBSLBC-DQRAZIAOSA-N 0 0 405.435 2.068 50 30 HEEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102614594 560817986 /nfs/dbraw/zinc/81/79/86/560817986.db2.gz LHXFNUWBXFVWCF-SELCWUDQSA-N 0 0 401.415 2.109 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000102706657 560820588 /nfs/dbraw/zinc/82/05/88/560820588.db2.gz ZULPEKOKCHCSDP-YDJIHCHBSA-N 0 0 407.470 2.144 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000102751143 560825577 /nfs/dbraw/zinc/82/55/77/560825577.db2.gz JLUQITNRAFXBNM-LFVOPCPISA-N 0 0 403.442 2.449 50 30 HEEARN N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1 ZINC000046874023 560878592 /nfs/dbraw/zinc/87/85/92/560878592.db2.gz BEEWUOGIDUUAOU-NRFANRHFSA-N 0 0 409.534 2.130 50 30 HEEARN C=CCN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(CC=C)c(=O)n1C ZINC000005148189 568454432 /nfs/dbraw/zinc/45/44/32/568454432.db2.gz SBCVOBYYFDXIRR-UHFFFAOYSA-N 0 0 410.865 2.146 50 30 HEEARN COc1cc(OC)c(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1OC ZINC000019933162 568585702 /nfs/dbraw/zinc/58/57/02/568585702.db2.gz UAAZABCYKSRJTI-UHFFFAOYSA-N 0 0 409.427 2.451 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c([O-])c1 ZINC000020309771 568598253 /nfs/dbraw/zinc/59/82/53/568598253.db2.gz GHSBJLMPUQNGIC-LJQANCHMSA-N 0 0 411.458 2.326 50 30 HEEARN N#Cc1c2c(sc1N[C@@](O)(c1ccccc1)C13CN4CN(CN(C4)C1)C3)CCC2 ZINC000096592293 568763151 /nfs/dbraw/zinc/76/31/51/568763151.db2.gz UWBJDVFZZMUFFN-JOCHJYFZSA-N 0 0 407.543 2.171 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@]21C ZINC000257357051 568818037 /nfs/dbraw/zinc/81/80/37/568818037.db2.gz LUROGHOZLOFASD-SMZOPBAZSA-N 0 0 400.471 2.049 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C ZINC000257357143 568818073 /nfs/dbraw/zinc/81/80/73/568818073.db2.gz MHKSVJLDCGZOIC-QIRVBROGSA-N 0 0 402.487 2.273 50 30 HEEARN O=C(NCCc1ccccc1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000002958836 568829988 /nfs/dbraw/zinc/82/99/88/568829988.db2.gz FGHNHSGGELYZHE-MSOLQXFVSA-N 0 0 415.540 2.149 50 30 HEEARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000005951062 568832003 /nfs/dbraw/zinc/83/20/03/568832003.db2.gz LNGSINLMANPPNH-UHFFFAOYSA-N 0 0 400.460 2.166 50 30 HEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O ZINC000012559562 568857074 /nfs/dbraw/zinc/85/70/74/568857074.db2.gz DJTUZVQALPVIGK-AWEZNQCLSA-N 0 0 404.883 2.069 50 30 HEEARN N#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1F ZINC000003287001 568872439 /nfs/dbraw/zinc/87/24/39/568872439.db2.gz PWUCOCJPRUJVBB-UHFFFAOYSA-N 0 0 417.462 2.407 50 30 HEEARN N#Cc1ccc(COC(=O)c2sccc2S(=O)(=O)N2CCC(O)CC2)cc1 ZINC000058003495 568874357 /nfs/dbraw/zinc/87/43/57/568874357.db2.gz PRAMECKZCRQQKO-UHFFFAOYSA-N 0 0 406.485 2.122 50 30 HEEARN COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(Cc2ccccc2Cl)c1=O ZINC000001394201 568925640 /nfs/dbraw/zinc/92/56/40/568925640.db2.gz FIBYXGQZGKMMTK-UHFFFAOYSA-N 0 0 401.831 2.421 50 30 HEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(OC)cc1 ZINC000003959813 568930515 /nfs/dbraw/zinc/93/05/15/568930515.db2.gz DBYOIXJDEDKIPS-JYLXEMOASA-N 0 0 402.443 2.193 50 30 HEEARN COC(=O)c1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004291634 568959540 /nfs/dbraw/zinc/95/95/40/568959540.db2.gz HTLMXSVQXOIWEW-INIZCTEOSA-N 0 0 423.469 2.071 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)cc1 ZINC000004291689 568959833 /nfs/dbraw/zinc/95/98/33/568959833.db2.gz RWAVHVYYRSSDAB-KRWDZBQOSA-N 0 0 411.458 2.043 50 30 HEEARN C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1C#N ZINC000008282562 568987442 /nfs/dbraw/zinc/98/74/42/568987442.db2.gz KFGKFHUMZOUIMR-JTQLQIEISA-N 0 0 407.835 2.043 50 30 HEEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)c1C#N ZINC000008313296 568989279 /nfs/dbraw/zinc/98/92/79/568989279.db2.gz MEZKFYHCJOHLGL-OAHLLOKOSA-N 0 0 420.560 2.144 50 30 HEEARN C=CCn1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)n1 ZINC000012713190 568996198 /nfs/dbraw/zinc/99/61/98/568996198.db2.gz NAXCYYHXTVXBPJ-HXUWFJFHSA-N 0 0 406.494 2.346 50 30 HEEARN COc1cc(OC)cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000012852871 569010566 /nfs/dbraw/zinc/01/05/66/569010566.db2.gz XQCXGKGKVVSBMK-UHFFFAOYSA-N 0 0 403.460 2.427 50 30 HEEARN O=S(=O)(c1ccccc1)[C@@H]1[C@H]2[C@@H]3O[C@@H]3[C@@H]([C@@H]1S(=O)(=O)c1ccccc1)C21CC1 ZINC000101093126 569013190 /nfs/dbraw/zinc/01/31/90/569013190.db2.gz ZGKNOGYCCWPRKM-XAWFRAJHSA-N 0 0 416.520 2.479 50 30 HEEARN C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)NC1=S ZINC000248014148 569057755 /nfs/dbraw/zinc/05/77/55/569057755.db2.gz SEXGIEBCSZPANH-OXJNMPFZSA-N 0 0 414.487 2.316 50 30 HEEARN CCSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccc(C#N)cc2)CC3)n1C ZINC000064567045 569067227 /nfs/dbraw/zinc/06/72/27/569067227.db2.gz CFYDSNPNRCSQLO-UHFFFAOYSA-N 0 0 407.503 2.398 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000006658851 569083509 /nfs/dbraw/zinc/08/35/09/569083509.db2.gz CPXXQVVSLVQVDT-RWDYHCEOSA-N 0 0 409.316 2.241 50 30 HEEARN CC1CCC(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000006708266 569095459 /nfs/dbraw/zinc/09/54/59/569095459.db2.gz NHGYAFXFWFDPTD-KNHPQMQCSA-N 0 0 407.561 2.485 50 30 HEEARN CC(C)=NOC1(ON=C(C)C)NC(=N)[C@@]2(C#N)[C@]1(C#N)[C@@]21c2cc(C)ccc2NC1=O ZINC000169678716 569126266 /nfs/dbraw/zinc/12/62/66/569126266.db2.gz RWNJFOWOBIJSQK-XUVXKRRUSA-N 0 0 419.445 2.068 50 30 HEEARN COc1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2C)cc1 ZINC000007025431 569201580 /nfs/dbraw/zinc/20/15/80/569201580.db2.gz LLHKKRIWKARPEW-UHFFFAOYSA-N 0 0 418.453 2.127 50 30 HEEARN Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@H](C(F)(F)F)C[C@@H]1C1CC1 ZINC000036615275 569206930 /nfs/dbraw/zinc/20/69/30/569206930.db2.gz ABXIADJJHCRYQE-OCCSQVGLSA-N 0 0 414.413 2.278 50 30 HEEARN C=CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)CC1 ZINC000065306565 569220568 /nfs/dbraw/zinc/22/05/68/569220568.db2.gz FHKYQHPGCLDMHT-UHFFFAOYSA-N 0 0 404.470 2.480 50 30 HEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccs1 ZINC000013778446 569257573 /nfs/dbraw/zinc/25/75/73/569257573.db2.gz GUHORTKLMDHPQL-UHFFFAOYSA-N 0 0 419.466 2.278 50 30 HEEARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)c1 ZINC000089624001 569261393 /nfs/dbraw/zinc/26/13/93/569261393.db2.gz IVWAJCGRDFFMNU-UHFFFAOYSA-N 0 0 413.499 2.087 50 30 HEEARN N#Cc1ccc(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 ZINC000007671650 569300174 /nfs/dbraw/zinc/30/01/74/569300174.db2.gz BTPWHWZWCJXOLC-SFHVURJKSA-N 0 0 418.453 2.381 50 30 HEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 ZINC000241132734 569301877 /nfs/dbraw/zinc/30/18/77/569301877.db2.gz JLGORQKHWLQJNS-OLMNPRSZSA-N 0 0 401.463 2.172 50 30 HEEARN CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1 ZINC000002212925 569307875 /nfs/dbraw/zinc/30/78/75/569307875.db2.gz AMGXSZXQIQSTQI-OAHLLOKOSA-N 0 0 419.441 2.355 50 30 HEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)C1=O ZINC000002372395 569389169 /nfs/dbraw/zinc/38/91/69/569389169.db2.gz VMTQZXGULSRPAD-MSUUIHNZSA-N 0 0 404.426 2.408 50 30 HEEARN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000009914747 569394484 /nfs/dbraw/zinc/39/44/84/569394484.db2.gz AIVNVINPMSAWAC-CQSZACIVSA-N 0 0 402.501 2.496 50 30 HEEARN CN(Cc1ccccc1Br)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000027787882 569395005 /nfs/dbraw/zinc/39/50/05/569395005.db2.gz WTVAPVOZCFPDRN-UHFFFAOYSA-N 0 0 405.208 2.049 50 30 HEEARN C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000013164026 569410197 /nfs/dbraw/zinc/41/01/97/569410197.db2.gz QFEFWUJORLFLRT-JOCHJYFZSA-N 0 0 420.425 2.125 50 30 HEEARN CCOC(=O)c1cn(CCNC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1 ZINC000328592238 569415331 /nfs/dbraw/zinc/41/53/31/569415331.db2.gz WXEXQMLFDCWBMC-UHFFFAOYSA-N 0 0 405.842 2.452 50 30 HEEARN O=C(NNS(=O)(=O)C[C@@H]1CCN(C(=O)OCc2ccccc2)C1)c1ccccc1 ZINC000328595878 569416046 /nfs/dbraw/zinc/41/60/46/569416046.db2.gz IHGJSJIWIIDEBD-QGZVFWFLSA-N 0 0 417.487 2.484 50 30 HEEARN N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000039584002 571133751 /nfs/dbraw/zinc/13/37/51/571133751.db2.gz DBGCBUWIVUACJQ-UHFFFAOYSA-N 0 0 423.450 2.470 50 30 HEEARN CNC(=O)[C@H]1CN(C(=O)CCCOc2ccc(C#N)cc2OC)c2ccccc2O1 ZINC000040131726 571184035 /nfs/dbraw/zinc/18/40/35/571184035.db2.gz FHNZYOKNGVUWCE-HXUWFJFHSA-N 0 0 409.442 2.266 50 30 HEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)C1CC1 ZINC000008997052 571209140 /nfs/dbraw/zinc/20/91/40/571209140.db2.gz OBISCSJIDFQQOQ-TWWIOWFMSA-N 0 0 415.334 2.461 50 30 HEEARN N#Cc1nc2c(nc1C#N)n(Cc1cccnc1)c(N)c2S(=O)(=O)c1ccccc1 ZINC000009156350 571231793 /nfs/dbraw/zinc/23/17/93/571231793.db2.gz VWVDIYNBWCHBQY-UHFFFAOYSA-N 0 0 415.438 2.033 50 30 HEEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000009244218 571241177 /nfs/dbraw/zinc/24/11/77/571241177.db2.gz ZMPKMTSERVODFN-QGZVFWFLSA-N 0 0 419.455 2.050 50 30 HEEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000009244219 571241185 /nfs/dbraw/zinc/24/11/85/571241185.db2.gz ZMPKMTSERVODFN-KRWDZBQOSA-N 0 0 419.455 2.050 50 30 HEEARN C[C@@H](C(=O)OCC(=O)Nc1c(C#N)oc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000009284011 571244928 /nfs/dbraw/zinc/24/49/28/571244928.db2.gz REVMHGAVEQRCIO-LBPRGKRZSA-N 0 0 417.377 2.471 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1 ZINC000009380577 571253737 /nfs/dbraw/zinc/25/37/37/571253737.db2.gz WUQRSTULLQPQMW-FQEVSTJZSA-N 0 0 424.453 2.418 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009459574 571260295 /nfs/dbraw/zinc/26/02/95/571260295.db2.gz WNFSNZNFHVKACX-MRXNPFEDSA-N 0 0 418.427 2.244 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)Nc1ccc(F)cc1 ZINC000009860439 571288720 /nfs/dbraw/zinc/28/87/20/571288720.db2.gz LTUBKZYAUCCYGZ-IAGOWNOFSA-N 0 0 419.503 2.496 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)Nc1ccc(F)cc1 ZINC000009860440 571288732 /nfs/dbraw/zinc/28/87/32/571288732.db2.gz LTUBKZYAUCCYGZ-DLBZAZTESA-N 0 0 419.503 2.496 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O ZINC000010021183 571294032 /nfs/dbraw/zinc/29/40/32/571294032.db2.gz KEUALTTUPLJJKE-MSOLQXFVSA-N 0 0 421.295 2.271 50 30 HEEARN C#CCN(CC(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1 ZINC000048276892 518257038 /nfs/dbraw/zinc/25/70/38/518257038.db2.gz KGEHHOAFQJGOEU-GFCCVEGCSA-N 0 0 414.380 2.089 50 30 HEEARN C#CCNC(=O)c1ccccc1NCC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000040149503 518287125 /nfs/dbraw/zinc/28/71/25/518287125.db2.gz LVLCOGOZLUVDKB-UHFFFAOYSA-N 0 0 408.849 2.334 50 30 HEEARN C#CCOC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC ZINC000036103757 518303669 /nfs/dbraw/zinc/30/36/69/518303669.db2.gz STCXMSKWYDWSTC-IBGZPJMESA-N 0 0 413.470 2.445 50 30 HEEARN 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O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)[C@@H]1CCCO1 ZINC000008995312 571208526 /nfs/dbraw/zinc/20/85/26/571208526.db2.gz NPHLZQYLUFJOGH-NNYKHSJKSA-N 0 0 418.899 2.260 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009458536 571260252 /nfs/dbraw/zinc/26/02/52/571260252.db2.gz DELBSMUBQUNDJC-MRXNPFEDSA-N 0 0 418.427 2.244 50 30 HEEARN Cc1c(C#N)c(=O)n(C)c(N2C[C@@H](C)O[C@H](C)C2)c1/C=C1\SC(=S)N(C)C1=O ZINC000005053374 132299667 /nfs/dbraw/zinc/29/96/67/132299667.db2.gz RHAYCDSEXSEREG-ZRRWWSTKSA-N 0 0 418.544 2.010 50 30 HEEARN CC(=O)c1ccc(S(=O)(=O)NCCCc2nn3c(nc(C)cc3C)c2C#N)cc1 ZINC000032913443 518406117 /nfs/dbraw/zinc/40/61/17/518406117.db2.gz IYCUEHHRZGJAEB-UHFFFAOYSA-N 0 0 411.487 2.332 50 30 HEEARN CC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1 ZINC000015011529 518466940 /nfs/dbraw/zinc/46/69/40/518466940.db2.gz RCEGSKICSKKXRB-ZVHZXABRSA-N 0 0 417.901 2.034 50 30 HEEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000012322075 518612194 /nfs/dbraw/zinc/61/21/94/518612194.db2.gz WNTZDKCJXLEEKA-INIZCTEOSA-N 0 0 419.499 2.292 50 30 HEEARN C=C(Cl)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1 ZINC000008544405 518651700 /nfs/dbraw/zinc/65/17/00/518651700.db2.gz QHMAHCPYJHEQIH-UHFFFAOYSA-N 0 0 401.868 2.170 50 30 HEEARN C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2cccc(C#N)c2)c1=O ZINC000049402453 518900968 /nfs/dbraw/zinc/90/09/68/518900968.db2.gz KQNGFTLJKOUZHZ-UHFFFAOYSA-N 0 0 414.421 2.132 50 30 HEEARN C=CCNC(=O)N1CCO[C@H](CN(CC(C)C)C(=O)c2ccc(OC)c(OC)c2)C1 ZINC000037611779 518905298 /nfs/dbraw/zinc/90/52/98/518905298.db2.gz UYHLLWWTUWCMPJ-SFHVURJKSA-N 0 0 419.522 2.398 50 30 HEEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000021712936 518919565 /nfs/dbraw/zinc/91/95/65/518919565.db2.gz NHYZUDRPVAZRPA-IBGZPJMESA-N 0 0 413.499 2.394 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1OC(F)F ZINC000028466707 518972884 /nfs/dbraw/zinc/97/28/84/518972884.db2.gz CMHBGABFJZBQCZ-CYBMUJFWSA-N 0 0 405.357 2.225 50 30 HEEARN C=CCn1c(SCC(=O)N[C@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1 ZINC000040127456 519209667 /nfs/dbraw/zinc/20/96/67/519209667.db2.gz IMJLPABSAGUZAX-INIZCTEOSA-N 0 0 415.519 2.017 50 30 HEEARN C=CCn1c(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C ZINC000021668552 519249652 /nfs/dbraw/zinc/24/96/52/519249652.db2.gz MTKMZOJIBWSURV-KBPBESRZSA-N 0 0 424.548 2.159 50 30 HEEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ncccn2)CC1 ZINC000021046835 521678054 /nfs/dbraw/zinc/67/80/54/521678054.db2.gz ZXAZLDNLRYNYHE-UHFFFAOYSA-N 0 0 412.494 2.192 50 30 HEEARN CCSc1nnc(NC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)[nH]nc2-3)s1 ZINC000038670634 521792116 /nfs/dbraw/zinc/79/21/16/521792116.db2.gz MYVWYXXKAPTWOX-VIFPVBQESA-N 0 0 406.493 2.455 50 30 HEEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000058168200 522191490 /nfs/dbraw/zinc/19/14/90/522191490.db2.gz QCHZQWMTXXQTLL-LJQANCHMSA-N 0 0 412.467 2.182 50 30 HEEARN CNc1nc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nc2ccccc21 ZINC000031917398 522688728 /nfs/dbraw/zinc/68/87/28/522688728.db2.gz UESODEPWEDGALC-UHFFFAOYSA-N 0 0 423.502 2.281 50 30 HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@@H]2CCCCC[C@@H]2S1 ZINC000041127869 526379621 /nfs/dbraw/zinc/37/96/21/526379621.db2.gz AGTRKEAIPDBKHA-SJORKVTESA-N 0 0 415.563 2.431 50 30 HEEARN O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@@H]2CCCC[C@H]2S1 ZINC000041127883 526415319 /nfs/dbraw/zinc/41/53/19/526415319.db2.gz NUMJHCWRCCFVMK-IAGOWNOFSA-N 0 0 415.563 2.431 50 30 HEEARN N#CCCn1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2ccccc21 ZINC000023295220 526466492 /nfs/dbraw/zinc/46/64/92/526466492.db2.gz XMRKCWYUJPOINA-CMDGGOBGSA-N 0 0 419.529 2.335 50 30 HEEARN Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040288168 526752700 /nfs/dbraw/zinc/75/27/00/526752700.db2.gz BLFJMQSFQGGMDW-CYBMUJFWSA-N 0 0 406.464 2.490 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000020219745 526831873 /nfs/dbraw/zinc/83/18/73/526831873.db2.gz UICFILLDXKYFOK-GOSISDBHSA-N 0 0 413.499 2.444 50 30 HEEARN NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000090743995 527092614 /nfs/dbraw/zinc/09/26/14/527092614.db2.gz LPNFQTCZHZGTOT-UHFFFAOYSA-N 0 0 412.389 2.165 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)C1CC1 ZINC000008997126 527661754 /nfs/dbraw/zinc/66/17/54/527661754.db2.gz HLXYXWUBZSTMIV-RGHHBTPQSA-N 0 0 415.334 2.461 50 30 HEEARN COCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc21 ZINC000002252808 557331640 /nfs/dbraw/zinc/33/16/40/557331640.db2.gz DWGMIRCNXBJFEY-DHRITJCHSA-N 0 0 403.446 2.210 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000003875333 557502003 /nfs/dbraw/zinc/50/20/03/557502003.db2.gz ALEXXDVDDISNDU-JZYPGELDSA-N 0 0 404.503 2.352 50 30 investigational HEEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000004756009 557593685 /nfs/dbraw/zinc/59/36/85/557593685.db2.gz AIVHZVNOTHWHAL-GOSISDBHSA-N 0 0 400.431 2.482 50 30 HEEARN Cc1ccc(Cn2c(N=NC(C)c3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005054420 557631553 /nfs/dbraw/zinc/63/15/53/557631553.db2.gz QMZJPDDYHGIWJM-AFUMVMLFSA-N 0 0 418.457 2.322 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000006813765 557724678 /nfs/dbraw/zinc/72/46/78/557724678.db2.gz JMWZHWAEKPCUBQ-HXUWFJFHSA-N 0 0 407.470 2.382 50 30 HEEARN Cc1nn(CC(=O)NCC/N=C/c2cccc(Br)c2)c(C)c1[N+](=O)[O-] ZINC000002733093 557755001 /nfs/dbraw/zinc/75/50/01/557755001.db2.gz PRYIXFVVLZJAQX-GIJQJNRQSA-N 0 0 408.256 2.406 50 30 HEEARN O=S(=O)(N=C1NCN(CCc2ccccc2)CN1)c1ccc(Br)cc1 ZINC000019959329 558315296 /nfs/dbraw/zinc/31/52/96/558315296.db2.gz BGCNFUKMNQIEKB-UHFFFAOYSA-N 0 0 423.336 2.146 50 30 HEEARN C=CCN1C2=C(C(=O)N(CCCOC)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345033 558427042 /nfs/dbraw/zinc/42/70/42/558427042.db2.gz KWEFGYOPVIJUKT-IBGZPJMESA-N 0 0 401.463 2.089 50 30 HEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 ZINC000013005792 558501990 /nfs/dbraw/zinc/50/19/90/558501990.db2.gz OBLCTICGXVDXOH-UHFFFAOYSA-N 0 0 407.471 2.496 50 30 HEEARN C#CCN(CC#C)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C ZINC000072305361 558759586 /nfs/dbraw/zinc/75/95/86/558759586.db2.gz IIRDBRNZWNPAEP-UHFFFAOYSA-N 0 0 419.547 2.011 50 30 HEEARN COC(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1 ZINC000033171529 558900311 /nfs/dbraw/zinc/90/03/11/558900311.db2.gz WXIRYPJROQQQSX-UHFFFAOYSA-N 0 0 406.373 2.346 50 30 HEEARN COC(=O)[C@@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1 ZINC000095220988 559079542 /nfs/dbraw/zinc/07/95/42/559079542.db2.gz VHGXRGXCDVQIKS-QGZVFWFLSA-N 0 0 407.444 2.168 50 30 HEEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2ccccc2n1 ZINC000101292056 559144504 /nfs/dbraw/zinc/14/45/04/559144504.db2.gz LRMBVXNVQZAOAA-ZPHPHTNESA-N 0 0 418.457 2.281 50 30 HEEARN CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1c(C#N)cnn1C ZINC000014240054 559161483 /nfs/dbraw/zinc/16/14/83/559161483.db2.gz KQYLQPCSXUUKHB-CQSZACIVSA-N 0 0 404.268 2.447 50 30 HEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C[C@@H]1Oc2ccccc2NC1=O ZINC000024091678 559190023 /nfs/dbraw/zinc/19/00/23/559190023.db2.gz MEEDHFFGSYZJPI-AWEZNQCLSA-N 0 0 415.427 2.212 50 30 HEEARN COc1cc(/C=C/c2nc(C#N)c(NCCN3CCOCC3)o2)cc(OC)c1OC ZINC000024219324 559279024 /nfs/dbraw/zinc/27/90/24/559279024.db2.gz GADIPAUFUZDQNT-SNAWJCMRSA-N 0 0 414.462 2.487 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)[C@@H]1CCCO1 ZINC000005267446 560554091 /nfs/dbraw/zinc/55/40/91/560554091.db2.gz IQCBCHUIIAGUEU-NEIYXTIMSA-N 0 0 414.936 2.116 50 30 HEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000005341737 560567853 /nfs/dbraw/zinc/56/78/53/560567853.db2.gz NCRUEMQVGGFUTO-FWSWYPJWSA-N 0 0 412.533 2.351 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc2C1=O ZINC000005569500 560616696 /nfs/dbraw/zinc/61/66/96/560616696.db2.gz WZZOPNOEMRWPSB-UHFFFAOYSA-N 0 0 407.378 2.280 50 30 HEEARN Cc1c(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C ZINC000017917379 560730567 /nfs/dbraw/zinc/73/05/67/560730567.db2.gz MKAGETXQDHJZLZ-UHFFFAOYSA-N 0 0 400.460 2.492 50 30 HEEARN COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccccc1C#N ZINC000206806226 560748530 /nfs/dbraw/zinc/74/85/30/560748530.db2.gz SWSGSLWNGVCDJY-GDBMZVCRSA-N 0 0 404.419 2.081 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OC)cc1 ZINC000100874615 560761429 /nfs/dbraw/zinc/76/14/29/560761429.db2.gz BZYOOWMFHRLUQG-ZZEZOPTASA-N 0 0 403.485 2.286 50 30 HEEARN CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1 ZINC000100877870 560761876 /nfs/dbraw/zinc/76/18/76/560761876.db2.gz DGWIJMWFTDFEFR-DMCYQWOISA-N 0 0 406.479 2.180 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2cccc(Cl)c2)CC1 ZINC000018038985 560773428 /nfs/dbraw/zinc/77/34/28/560773428.db2.gz YXUMWAIXFODMEW-UHFFFAOYSA-N 0 0 419.890 2.124 50 30 HEEARN COc1cccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1OC ZINC000018201083 560783187 /nfs/dbraw/zinc/78/31/87/560783187.db2.gz NJXNRPXNQSPZKM-AWEZNQCLSA-N 0 0 403.394 2.245 50 30 HEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000102002692 560807156 /nfs/dbraw/zinc/80/71/56/560807156.db2.gz DBYOIXJDEDKIPS-IWQHBPENSA-N 0 0 402.443 2.193 50 30 HEEARN CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000104282990 560850241 /nfs/dbraw/zinc/85/02/41/560850241.db2.gz QVHJNGKTGZQNRJ-PYCFMQQDSA-N 0 0 411.483 2.187 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)[C@H]1CCCO1 ZINC000105348292 560870689 /nfs/dbraw/zinc/87/06/89/560870689.db2.gz NPHLZQYLUFJOGH-WXRBZQCMSA-N 0 0 418.899 2.260 50 30 HEEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2C)c1 ZINC000046133653 568429666 /nfs/dbraw/zinc/42/96/66/568429666.db2.gz OAOXCZJBHNOYKU-UHFFFAOYSA-N 0 0 423.517 2.484 50 30 HEEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2)cc1 ZINC000046134166 568429891 /nfs/dbraw/zinc/42/98/91/568429891.db2.gz NTMKUPLTZGDHTI-UHFFFAOYSA-N 0 0 423.517 2.484 50 30 HEEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135067 568429984 /nfs/dbraw/zinc/42/99/84/568429984.db2.gz BPFPYXQJSHEBQC-UHFFFAOYSA-N 0 0 424.501 2.296 50 30 HEEARN N#CC1(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CCCC1 ZINC000007019574 568468012 /nfs/dbraw/zinc/46/80/12/568468012.db2.gz UBFBXXFVQYBLDQ-UHFFFAOYSA-N 0 0 402.454 2.435 50 30 HEEARN CCN(CC)C1=C(C(=O)c2ccccc2)N(CC(N)=O)S(=O)(=O)c2ccccc21 ZINC000000779492 568474220 /nfs/dbraw/zinc/47/42/20/568474220.db2.gz IGLVBTJTBPESQL-UHFFFAOYSA-N 0 0 413.499 2.070 50 30 HEEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O ZINC000002837805 568509330 /nfs/dbraw/zinc/50/93/30/568509330.db2.gz ZPMGNTABPTWLHA-HNNXBMFYSA-N 0 0 401.488 2.396 50 30 HEEARN COc1ccc(CCN2C[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)CC2=O)cc1OC ZINC000095393750 568604396 /nfs/dbraw/zinc/60/43/96/568604396.db2.gz PZRXPDYGOVXPKD-UXHICEINSA-N 0 0 421.497 2.346 50 30 HEEARN N#Cc1cc(Br)ccc1S(=O)(=O)Oc1ccc(-n2cnnn2)cc1 ZINC000095453290 568615562 /nfs/dbraw/zinc/61/55/62/568615562.db2.gz RNEJEMFRQOYAQI-UHFFFAOYSA-N 0 0 406.221 2.064 50 30 HEEARN COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1OCCC(C)C ZINC000020636229 568638654 /nfs/dbraw/zinc/63/86/54/568638654.db2.gz OVZNYBUGPFBXQI-UHFFFAOYSA-N 0 0 423.473 2.187 50 30 HEEARN COCCNC(=O)c1ccc(Cn2c(SCC#N)nc3ccccc3c2=O)cc1 ZINC000012414610 568717110 /nfs/dbraw/zinc/71/71/10/568717110.db2.gz OJKCEFCLJYDFIO-UHFFFAOYSA-N 0 0 408.483 2.437 50 30 HEEARN C=CCNC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1 ZINC000096322661 568730671 /nfs/dbraw/zinc/73/06/71/568730671.db2.gz WYFUCXRAFLLQPU-UHFFFAOYSA-N 0 0 421.544 2.183 50 30 HEEARN NC(=O)COc1cccc(/C=C2\CC/C(=C/c3cccc(OCC(N)=O)c3)C2=O)c1 ZINC000000971462 568759194 /nfs/dbraw/zinc/75/91/94/568759194.db2.gz NVNQBCNUMTXPMO-BUOZRGFLSA-N 0 0 406.438 2.245 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000257358715 568818221 /nfs/dbraw/zinc/81/82/21/568818221.db2.gz VXLNNRNWOGKRPL-LDDHNZGVSA-N 0 0 402.487 2.128 50 30 HEEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 ZINC000012570198 568861562 /nfs/dbraw/zinc/86/15/62/568861562.db2.gz DJNKDSGFWQUFAF-UHFFFAOYSA-N 0 0 411.484 2.036 50 30 HEEARN CO/N=C/c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000004049817 568880372 /nfs/dbraw/zinc/88/03/72/568880372.db2.gz FGJGZBOMUVWGND-XMHGGMMESA-N 0 0 404.448 2.086 50 30 HEEARN N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO ZINC000003455029 568906300 /nfs/dbraw/zinc/90/63/00/568906300.db2.gz WIGLVAFBYLZVJF-UHFFFAOYSA-N 0 0 400.485 2.443 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000252428550 568921655 /nfs/dbraw/zinc/92/16/55/568921655.db2.gz LRJOMUJRLNCICJ-LDDHNZGVSA-N 0 0 402.487 2.128 50 30 biogenic HEEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccccn3)C2=O)c(OC)c1 ZINC000058226082 568928335 /nfs/dbraw/zinc/92/83/35/568928335.db2.gz WLEUXLMWGOXPRQ-AOMKIAJQSA-N 0 0 411.458 2.026 50 30 HEEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(C#N)cc2)n2nc(CCCO)nc2N1 ZINC000004189391 568929145 /nfs/dbraw/zinc/92/91/45/568929145.db2.gz KTZSBKJPQIDYMY-HXUWFJFHSA-N 0 0 415.457 2.397 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1 ZINC000012778635 568956358 /nfs/dbraw/zinc/95/63/58/568956358.db2.gz VQTOFNPPUMGNRM-UHFFFAOYSA-N 0 0 401.469 2.245 50 30 HEEARN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC ZINC000015010541 569004241 /nfs/dbraw/zinc/00/42/41/569004241.db2.gz DYIFIESGWVUELZ-ATVHPVEESA-N 0 0 418.471 2.155 50 30 HEEARN C=CCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000015186068 569004534 /nfs/dbraw/zinc/00/45/34/569004534.db2.gz AWKHPMXSMNOBBS-UHFFFAOYSA-N 0 0 418.471 2.345 50 30 HEEARN C=CCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)C(=O)NC1=S ZINC000000683810 569005934 /nfs/dbraw/zinc/00/59/34/569005934.db2.gz IMDADKSCHUUIHR-YRNVUSSQSA-N 0 0 411.277 2.279 50 30 HEEARN COc1cccc(N2C[C@H](C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2=O)c1 ZINC000012824143 569007649 /nfs/dbraw/zinc/00/76/49/569007649.db2.gz SNPYWHBOQALSIO-HXUWFJFHSA-N 0 0 418.497 2.264 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1 ZINC000006124789 569009912 /nfs/dbraw/zinc/00/99/12/569009912.db2.gz VGBDRRYDIFRDKF-YJYMSZOUSA-N 0 0 409.483 2.484 50 30 HEEARN COc1cccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1OC ZINC000000902672 569060270 /nfs/dbraw/zinc/06/02/70/569060270.db2.gz SJSWBQNUJXBNKU-OAHLLOKOSA-N 0 0 417.421 2.256 50 30 biogenic HEEARN N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Cl ZINC000006509946 569062003 /nfs/dbraw/zinc/06/20/03/569062003.db2.gz OXRGSKWHUUNLEU-UHFFFAOYSA-N 0 0 405.863 2.485 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000006658850 569083516 /nfs/dbraw/zinc/08/35/16/569083516.db2.gz CPXXQVVSLVQVDT-IJWOGYJESA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccccc1NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000006918236 569181506 /nfs/dbraw/zinc/18/15/06/569181506.db2.gz FJRXYNGILRIARE-RDJZCZTQSA-N 0 0 417.512 2.437 50 30 HEEARN CCn1cc(C(=O)Nc2cccc(C#N)c2)c(S(=O)(=O)N2CCC(C)CC2)n1 ZINC000065152502 569187522 /nfs/dbraw/zinc/18/75/22/569187522.db2.gz XPESZYBRFGBWQY-UHFFFAOYSA-N 0 0 401.492 2.448 50 30 HEEARN COc1cc(C(=O)OCc2ccccc2C#N)ccc1OCC(=O)N1CCOCC1 ZINC000007005529 569198654 /nfs/dbraw/zinc/19/86/54/569198654.db2.gz ZYSKAZHAQKNSFA-UHFFFAOYSA-N 0 0 410.426 2.161 50 30 HEEARN COC(=O)C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000524731745 569212426 /nfs/dbraw/zinc/21/24/26/569212426.db2.gz JDJDFHUUYYEAIZ-OKSBFYSISA-N 0 0 410.426 2.231 50 30 HEEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000013791895 569257746 /nfs/dbraw/zinc/25/77/46/569257746.db2.gz BZIXVOTXOWAKND-JFLJVCDGSA-N 0 0 411.936 2.088 50 30 HEEARN N#Cc1ccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000089787931 569264493 /nfs/dbraw/zinc/26/44/93/569264493.db2.gz ZOFRJNYJTVTBTD-UHFFFAOYSA-N 0 0 403.416 2.066 50 30 HEEARN CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000252638418 569317498 /nfs/dbraw/zinc/31/74/98/569317498.db2.gz YCEQGEMYOUCHON-LDDHNZGVSA-N 0 0 402.487 2.128 50 30 HEEARN C=CCOc1ccccc1C=c1sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O ZINC000252678341 569319868 /nfs/dbraw/zinc/31/98/68/569319868.db2.gz FCJAFJICWRQTNV-UHFFFAOYSA-N 0 0 421.453 2.354 50 30 HEEARN CN(CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)Cc1ccccc1F ZINC000007910867 569321658 /nfs/dbraw/zinc/32/16/58/569321658.db2.gz UVEFVQOMBXRTDB-UHFFFAOYSA-N 0 0 418.494 2.367 50 30 HEEARN COc1ccc(OC)c([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c1 ZINC000018201088 569387400 /nfs/dbraw/zinc/38/74/00/569387400.db2.gz AUTPPVBQWBSNNM-OAHLLOKOSA-N 0 0 403.394 2.245 50 30 HEEARN NC(=S)N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1 ZINC000008861528 571128782 /nfs/dbraw/zinc/12/87/82/571128782.db2.gz MGONSCOOVPODPI-RQZCQDPDSA-N 0 0 414.306 2.384 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000009129051 571227357 /nfs/dbraw/zinc/22/73/57/571227357.db2.gz IMTABVQUCVBFTD-MRXNPFEDSA-N 0 0 413.342 2.074 50 30 HEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1 ZINC000009359601 571251468 /nfs/dbraw/zinc/25/14/68/571251468.db2.gz ACSONINHPJMHJX-IBGZPJMESA-N 0 0 411.410 2.388 50 30 HEEARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C ZINC000009465629 571260944 /nfs/dbraw/zinc/26/09/44/571260944.db2.gz ACBIEIFHBREVRJ-UHFFFAOYSA-N 0 0 414.374 2.384 50 30 HEEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO ZINC000009562967 571268447 /nfs/dbraw/zinc/26/84/47/571268447.db2.gz AICVNIIKTOXGDJ-UHFFFAOYSA-N 0 0 418.793 2.320 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)c1 ZINC000016557305 518291657 /nfs/dbraw/zinc/29/16/57/518291657.db2.gz AIPNXSJRRNSWLA-UHFFFAOYSA-N 0 0 420.874 2.355 50 30 HEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(O)cc1 ZINC000019880629 518452451 /nfs/dbraw/zinc/45/24/51/518452451.db2.gz IOEOGWBBCFTNIJ-QFEZKATASA-N 0 0 418.457 2.208 50 30 HEEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)NCC ZINC000036031528 518793193 /nfs/dbraw/zinc/79/31/93/518793193.db2.gz KNDBWHGVUOQKTM-UHFFFAOYSA-N 0 0 420.535 2.221 50 30 HEEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)C1CC1 ZINC000036030363 518794032 /nfs/dbraw/zinc/79/40/32/518794032.db2.gz KRCXOJCHIGXVHK-UHFFFAOYSA-N 0 0 417.531 2.428 50 30 HEEARN C=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000022636471 518925142 /nfs/dbraw/zinc/92/51/42/518925142.db2.gz DUECSHSJYIUGLW-NHYWBVRUSA-N 0 0 411.842 2.237 50 30 HEEARN C=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2ccc(Cl)cc2)c1=O ZINC000037559169 519159356 /nfs/dbraw/zinc/15/93/56/519159356.db2.gz GDWOVEIUGOCUTP-GFCCVEGCSA-N 0 0 402.838 2.312 50 30 HEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(=O)OCC)cc2)c1=O ZINC000051316027 519160764 /nfs/dbraw/zinc/16/07/64/519160764.db2.gz JPXNFEVJPFUCMP-UHFFFAOYSA-N 0 0 407.426 2.165 50 30 HEEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CCNC1=O ZINC000032774384 519190093 /nfs/dbraw/zinc/19/00/93/519190093.db2.gz DOJFRQQSUZGMGY-LBPRGKRZSA-N 0 0 405.455 2.215 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C ZINC000021181648 519807646 /nfs/dbraw/zinc/80/76/46/519807646.db2.gz CQCNCRPMFLOOKM-DNVCBOLYSA-N 0 0 401.492 2.474 50 30 HEEARN CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCC3)CC2)cc1 ZINC000034872882 519838430 /nfs/dbraw/zinc/83/84/30/519838430.db2.gz WPALRSUVFNDPDB-UHFFFAOYSA-N 0 0 418.563 2.069 50 30 HEEARN CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000032806253 519838629 /nfs/dbraw/zinc/83/86/29/519838629.db2.gz ZZADMZSARLCYQM-UHFFFAOYSA-N 0 0 415.475 2.496 50 30 HEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)cs1 ZINC000019873856 520529419 /nfs/dbraw/zinc/52/94/19/520529419.db2.gz HDCHXAIZTPNWSO-GOSISDBHSA-N 0 0 418.515 2.435 50 30 HEEARN CCSc1nnc(NC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)[nH]nc2-3)s1 ZINC000038670636 521792098 /nfs/dbraw/zinc/79/20/98/521792098.db2.gz MYVWYXXKAPTWOX-SECBINFHSA-N 0 0 406.493 2.455 50 30 HEEARN CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(NC(=O)CC#N)cc2)c1 ZINC000021170079 521996616 /nfs/dbraw/zinc/99/66/16/521996616.db2.gz SMZLKMZORCRDBB-UHFFFAOYSA-N 0 0 401.444 2.146 50 30 HEEARN COC(=O)C(C(=O)CSc1nnc(-c2cccnc2)n1C)=C1Nc2ccccc2N1 ZINC000028628774 522744879 /nfs/dbraw/zinc/74/48/79/522744879.db2.gz WDKIBLNNMUOQRR-UHFFFAOYSA-N 0 0 422.470 2.461 50 30 HEEARN COC(=O)C(C(=O)CSc1nnc(-c2ccncc2)n1C)=C1Nc2ccccc2N1 ZINC000032945201 522745297 /nfs/dbraw/zinc/74/52/97/522745297.db2.gz JSSAMSMWLCSNDU-UHFFFAOYSA-N 0 0 422.470 2.461 50 30 HEEARN COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(OC)c1 ZINC000035336432 523911251 /nfs/dbraw/zinc/91/12/51/523911251.db2.gz YVWNABALSAXXQN-UHFFFAOYSA-N 0 0 417.487 2.356 50 30 HEEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000024193080 526021415 /nfs/dbraw/zinc/02/14/15/526021415.db2.gz BFZUVFUTSZCQMN-DEOSSOPVSA-N 0 0 419.481 2.266 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009375315 526268138 /nfs/dbraw/zinc/26/81/38/526268138.db2.gz LFSPWNNGPAUFEZ-MRXNPFEDSA-N 0 0 413.342 2.074 50 30 HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@H]2CCCC[C@H]2S1 ZINC000041127867 526379836 /nfs/dbraw/zinc/37/98/36/526379836.db2.gz LFWNWZJGAMBVBB-JKSUJKDBSA-N 0 0 401.536 2.041 50 30 HEEARN O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000040143616 527177091 /nfs/dbraw/zinc/17/70/91/527177091.db2.gz DYQCRRFBHSJPIM-UHFFFAOYSA-N 0 0 420.878 2.388 50 30 HEEARN Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N ZINC000043075785 527549272 /nfs/dbraw/zinc/54/92/72/527549272.db2.gz MZRVIHRERYCHBL-HNNXBMFYSA-N 0 0 401.898 2.352 50 30 HEEARN CCCCc1ccc(NN=C(C(C)=O)C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1 ZINC000002100140 557313617 /nfs/dbraw/zinc/31/36/17/557313617.db2.gz RQVAXQASBIACBB-ZXVVBBHZSA-N 0 0 423.473 2.223 50 30 HEEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2nc(C)c([N+](=O)[O-])c2C)c1 ZINC000002747834 557757309 /nfs/dbraw/zinc/75/73/09/557757309.db2.gz JVJRJVKXRBNAIJ-KEBDBYFISA-N 0 0 402.480 2.449 50 30 HEEARN N#Cc1ccc(CN2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 ZINC000022781725 557820990 /nfs/dbraw/zinc/82/09/90/557820990.db2.gz ORAIQNKMBGEDTQ-UHFFFAOYSA-N 0 0 405.502 2.123 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009242361 557832376 /nfs/dbraw/zinc/83/23/76/557832376.db2.gz APGSZBDDLOCFDY-KRWDZBQOSA-N 0 0 403.456 2.344 50 30 HEEARN O=S(=O)(N=C1NCN(Cc2ccccc2)CN1)c1ccc(Br)cc1 ZINC000019959327 558315283 /nfs/dbraw/zinc/31/52/83/558315283.db2.gz HYCHXTSNUDEOMN-UHFFFAOYSA-N 0 0 409.309 2.104 50 30 HEEARN CCOC(=O)/C(=N\OC)c1csc(NC(=O)c2nn(-c3ccccc3)nc2C)n1 ZINC000012339351 558386063 /nfs/dbraw/zinc/38/60/63/558386063.db2.gz LOKAEHXQLZIFAD-HAHDFKILSA-N 0 0 414.447 2.198 50 30 HEEARN C=CCN1C2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345114 558427143 /nfs/dbraw/zinc/42/71/43/558427143.db2.gz HYVGLKZLXFNTSF-YWZLYKJASA-N 0 0 413.474 2.231 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000010782057 558452483 /nfs/dbraw/zinc/45/24/83/558452483.db2.gz ISMUHQHPRZDIJQ-UHFFFAOYSA-N 0 0 406.486 2.217 50 30 HEEARN Cc1cccc(NC(=O)CN2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)c1C ZINC000058161777 558905749 /nfs/dbraw/zinc/90/57/49/558905749.db2.gz AAZUESWYZGXLBD-UHFFFAOYSA-N 0 0 419.489 2.325 50 30 HEEARN C[C@@](C#N)(NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O)C1CC1 ZINC000058246295 558914773 /nfs/dbraw/zinc/91/47/73/558914773.db2.gz HWWBQKZAXBMUKM-ZWKOTPCHSA-N 0 0 424.379 2.161 50 30 HEEARN COCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000033272269 559033608 /nfs/dbraw/zinc/03/36/08/559033608.db2.gz 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C[C@@](C#N)(NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)C1CC1 ZINC000005634913 560635401 /nfs/dbraw/zinc/63/54/01/560635401.db2.gz WHNGMHSNNRCRRT-SFHVURJKSA-N 0 0 408.549 2.157 50 30 HEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1c(F)cccc1F ZINC000100875742 560761630 /nfs/dbraw/zinc/76/16/30/560761630.db2.gz TVMSJABESXGXAS-FXBPSFAMSA-N 0 0 407.423 2.003 50 30 HEEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100875375 560761641 /nfs/dbraw/zinc/76/16/41/560761641.db2.gz KTHKWCFIDNKZKY-VZCXRCSSSA-N 0 0 417.487 2.467 50 30 HEEARN CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000100885128 560761945 /nfs/dbraw/zinc/76/19/45/560761945.db2.gz ZNVQSMZKLSSQDP-HLSQGVMCSA-N 0 0 423.462 2.131 50 30 HEEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccc(OC)cc2)c1=N ZINC000101088209 560775766 /nfs/dbraw/zinc/77/57/66/560775766.db2.gz QCLVBWVHVPCCOL-UHFFFAOYSA-N 0 0 415.453 2.101 50 30 HEEARN Cc1ccc(Cn2c(=O)c3c(nc(/N=C/c4ccccc4O)n3C)n(C)c2=O)cc1 ZINC000101210798 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C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000013027174 568998140 /nfs/dbraw/zinc/99/81/40/568998140.db2.gz BIBKVMZICXYBJX-UHFFFAOYSA-N 0 0 402.472 2.395 50 30 HEEARN C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O ZINC000016732765 569005447 /nfs/dbraw/zinc/00/54/47/569005447.db2.gz ZCBFULQWELUIQI-RGEXLXHISA-N 0 0 403.463 2.215 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000012882032 569018729 /nfs/dbraw/zinc/01/87/29/569018729.db2.gz CWUFHTSTONIPSB-UHFFFAOYSA-N 0 0 412.515 2.207 50 30 HEEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3C/C=C/c2ccccc2)n(C)c1=O ZINC000008704270 569031946 /nfs/dbraw/zinc/03/19/46/569031946.db2.gz RLDVFAJWIQTPER-DHZHZOJOSA-N 0 0 404.474 2.382 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000006325594 569043272 /nfs/dbraw/zinc/04/32/72/569043272.db2.gz GFWBBKGSXNQADS-QGZVFWFLSA-N 0 0 410.474 2.470 50 30 HEEARN Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)c(=O)c(C#N)c1C ZINC000013004874 569049522 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/nfs/dbraw/zinc/39/50/90/569395090.db2.gz RNIKOYIMFHBPJW-UHFFFAOYSA-N 0 0 410.474 2.345 50 30 HEEARN Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCCCn1c(=O)ccn(C)c1=O ZINC000328591314 569414985 /nfs/dbraw/zinc/41/49/85/569414985.db2.gz WKTIQTIVBZOKEZ-UHFFFAOYSA-N 0 0 413.453 2.078 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)C1CC1 ZINC000008995189 571208420 /nfs/dbraw/zinc/20/84/20/571208420.db2.gz HLXYXWUBZSTMIV-OVJMFRMASA-N 0 0 415.334 2.461 50 30 HEEARN Cn1c(=O)c(C#N)c(NCCSc2ncc(C(F)(F)F)cc2Cl)n(C)c1=O ZINC000009254719 571243297 /nfs/dbraw/zinc/24/32/97/571243297.db2.gz ADAPLKZXSVRELH-UHFFFAOYSA-N 0 0 419.816 2.227 50 30 HEEARN CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)N(C)CCC#N ZINC000069948086 571250854 /nfs/dbraw/zinc/25/08/54/571250854.db2.gz CNJSQUGPMBPBRY-MRXNPFEDSA-N 0 0 424.295 2.119 50 30 HEEARN COc1cc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]42)ccc1OCC#N ZINC000009449587 571259912 /nfs/dbraw/zinc/25/99/12/571259912.db2.gz MZJRTPLDRLNOFX-GOPHKZMVSA-N 0 0 423.469 2.366 50 30 HEEARN CN(C)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000252638746 571304813 /nfs/dbraw/zinc/30/48/13/571304813.db2.gz YFSJBDFZVOADNW-UHFFFAOYSA-N 0 0 418.505 2.964 50 30 HEEARN Cn1c2nc(N=NCc3cccs3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000004469494 571310563 /nfs/dbraw/zinc/31/05/63/571310563.db2.gz HTSOQKFRNJPOJF-UFFVCSGVSA-N 0 0 412.450 2.129 50 30 HEEARN CO[C@H]1CN(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)[C@H]1c1ccncc1 ZINC000581812734 1078778754 /nfs/dbraw/zinc/77/87/54/1078778754.db2.gz PJMUHTZMTVZMNG-SFTDATJTSA-N 0 0 412.515 2.178 50 30 HEEARN CCCc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2 ZINC000006759089 132315086 /nfs/dbraw/zinc/31/50/86/132315086.db2.gz GBDYISFNBHWJNE-UHFFFAOYSA-N 0 0 407.518 2.426 50 30 HEEARN C/C=C/Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008934242 518547191 /nfs/dbraw/zinc/54/71/91/518547191.db2.gz MCNMENZHHIRFNF-VAKDNYGLSA-N 0 0 417.267 2.208 50 30 HEEARN C=CCC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207181 518724312 /nfs/dbraw/zinc/72/43/12/518724312.db2.gz XGGJUFZDPTZKDN-AWEZNQCLSA-N 0 0 423.535 2.245 50 30 HEEARN C=CCN1C(=O)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2C1=O ZINC000015198217 518849594 /nfs/dbraw/zinc/84/95/94/518849594.db2.gz YZTKYQPJCZLUHL-CYBMUJFWSA-N 0 0 412.467 2.363 50 30 HEEARN C=CCNC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000039995775 518914088 /nfs/dbraw/zinc/91/40/88/518914088.db2.gz DUECSHSJYIUGLW-IAQYHMDHSA-N 0 0 411.842 2.237 50 30 HEEARN C=CCNc1nc(C(=O)OCC(=O)N2CCN(Cc3ccccc3F)CC2)cs1 ZINC000023442529 518963210 /nfs/dbraw/zinc/96/32/10/518963210.db2.gz REDDLFQPSSNMKH-UHFFFAOYSA-N 0 0 418.494 2.381 50 30 HEEARN C=CCOC[C@@H](O)CN(CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000036208017 518986721 /nfs/dbraw/zinc/98/67/21/518986721.db2.gz KZBYTGROMBBHFP-GJZGRUSLSA-N 0 0 421.563 2.121 50 30 HEEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OCC)n(-c2cccc(Cl)c2)c1=O ZINC000037559203 519158393 /nfs/dbraw/zinc/15/83/93/519158393.db2.gz KRJSQVNPWCQYKY-LBPRGKRZSA-N 0 0 402.838 2.312 50 30 HEEARN C=CCn1c(C)cc(C(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1C ZINC000040002645 519169456 /nfs/dbraw/zinc/16/94/56/519169456.db2.gz VRFXKUBEKKDOOD-UHFFFAOYSA-N 0 0 400.567 2.494 50 30 HEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1OC ZINC000020018383 519180778 /nfs/dbraw/zinc/18/07/78/519180778.db2.gz CVOCLUMOAHDOCL-UHFFFAOYSA-N 0 0 403.508 2.036 50 30 HEEARN C=CCn1c(SCC(=O)NCCCOC)nnc1[C@@H]1COc2ccccc2O1 ZINC000020972685 519205660 /nfs/dbraw/zinc/20/56/60/519205660.db2.gz WXXPFRCDLDSSRU-INIZCTEOSA-N 0 0 404.492 2.221 50 30 HEEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 ZINC000007633829 519250049 /nfs/dbraw/zinc/25/00/49/519250049.db2.gz ROTZKZHOIYFCTB-DZGCQCFKSA-N 0 0 412.581 2.296 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257358714 519755410 /nfs/dbraw/zinc/75/54/10/519755410.db2.gz VXLNNRNWOGKRPL-KSFWRXLCSA-N 0 0 402.487 2.128 50 30 HEEARN CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000253530462 519758322 /nfs/dbraw/zinc/75/83/22/519758322.db2.gz HDEDWNHZBWFQCB-PKBNHJNXSA-N 0 0 404.503 2.352 50 30 biogenic HEEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C ZINC000021181636 519829003 /nfs/dbraw/zinc/82/90/03/519829003.db2.gz CQCNCRPMFLOOKM-KXBFYZLASA-N 0 0 401.492 2.474 50 30 HEEARN CCCCCCCn1c(CN2C[C@@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096019604 520072095 /nfs/dbraw/zinc/07/20/95/520072095.db2.gz LGGRUTLDBKRIKR-IYBDPMFKSA-N 0 0 405.543 2.013 50 30 HEEARN CCSc1nnc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)s1 ZINC000031917044 521797954 /nfs/dbraw/zinc/79/79/54/521797954.db2.gz GLENXLQWJDGYLP-UHFFFAOYSA-N 0 0 410.550 2.259 50 30 HEEARN CCn1nnc2cc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)ccc21 ZINC000034887560 523763393 /nfs/dbraw/zinc/76/33/93/523763393.db2.gz YITYUBYJJXIOGD-UHFFFAOYSA-N 0 0 412.475 2.174 50 30 HEEARN C[C@H](NC(=O)CON=C(N)CN1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000040149498 524967289 /nfs/dbraw/zinc/96/72/89/524967289.db2.gz WFPRUPFFPNSDRK-KRWDZBQOSA-N 0 0 413.497 2.114 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccncc4)CC3)c2c1 ZINC000040266658 526474615 /nfs/dbraw/zinc/47/46/15/526474615.db2.gz MXJQBKAYHBRJBO-NRFANRHFSA-N 0 0 405.458 2.409 50 30 HEEARN N#Cc1ccc(CN2CCN(C(=O)CCc3nc(-c4ccccn4)no3)CC2)cc1 ZINC000032913858 526613420 /nfs/dbraw/zinc/61/34/20/526613420.db2.gz STFHXNCMQINNMB-UHFFFAOYSA-N 0 0 402.458 2.280 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1 ZINC000009409647 526834044 /nfs/dbraw/zinc/83/40/44/526834044.db2.gz KZCNZQHBMCBWKP-MLGOLLRUSA-N 0 0 419.480 2.219 50 30 HEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000032824493 527092491 /nfs/dbraw/zinc/09/24/91/527092491.db2.gz HFIQAJWQFOTABK-UHFFFAOYSA-N 0 0 402.502 2.495 50 30 HEEARN COCCNc1nc(N2CCOCC2)c2c(c1C#N)CCN(Cc1ccccc1)C2 ZINC000013813888 536896355 /nfs/dbraw/zinc/89/63/55/536896355.db2.gz LHRUXWNROSHCAB-UHFFFAOYSA-N 0 0 407.518 2.406 50 30 HEEARN CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000004123544 557517260 /nfs/dbraw/zinc/51/72/60/557517260.db2.gz XJFBGUCTWDXUDR-INIZCTEOSA-N 0 0 409.280 2.066 50 30 HEEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346060 558427343 /nfs/dbraw/zinc/42/73/43/558427343.db2.gz CLTVFPPEVNUHLP-UHFFFAOYSA-N 0 0 404.492 2.099 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)o1 ZINC000013003373 558501391 /nfs/dbraw/zinc/50/13/91/558501391.db2.gz DRPRLLPGCZTFEM-IBGZPJMESA-N 0 0 411.458 2.284 50 30 HEEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(O)c(OC)c2)C1C(=O)c1ccc(C)cc1 ZINC000013123661 558518019 /nfs/dbraw/zinc/51/80/19/558518019.db2.gz RIRHHQOTXQHHSN-GOSISDBHSA-N 0 0 421.413 2.021 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1 ZINC000013161722 558524540 /nfs/dbraw/zinc/52/45/40/558524540.db2.gz RIGUPDWDEJNTGJ-IBGZPJMESA-N 0 0 412.442 2.286 50 30 HEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1c(Cl)cccc1Cl ZINC000013687275 558570406 /nfs/dbraw/zinc/57/04/06/558570406.db2.gz POAIFUZSQFEZSJ-IKLGTFCYSA-N 0 0 406.316 2.444 50 30 HEEARN COc1ccccc1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21 ZINC000004498794 558612263 /nfs/dbraw/zinc/61/22/63/558612263.db2.gz CFXALYKSMGMSHZ-OBXYEHHASA-N 0 0 405.479 2.228 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C1 ZINC000004496144 558614869 /nfs/dbraw/zinc/61/48/69/558614869.db2.gz FAOVINYTNUCAPT-UHFFFAOYSA-N 0 0 417.512 2.245 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccc(O)cc2)[C@H](c2ccccc2OC)N2NN=NC2=N1 ZINC000015080770 558718988 /nfs/dbraw/zinc/71/89/88/558718988.db2.gz IAMNPZCQQHGFTA-KRWDZBQOSA-N 0 0 407.386 2.309 50 30 HEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1 ZINC000013692468 558856090 /nfs/dbraw/zinc/85/60/90/558856090.db2.gz LOBYLCAMPLOWHA-SFHVURJKSA-N 0 0 406.446 2.287 50 30 HEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1 ZINC000013692366 558856169 /nfs/dbraw/zinc/85/61/69/558856169.db2.gz SEOKPLRBMWIESM-FQEVSTJZSA-N 0 0 422.485 2.004 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1 ZINC000019564086 558924107 /nfs/dbraw/zinc/92/41/07/558924107.db2.gz GIYQLRHFRACIHC-HXUWFJFHSA-N 0 0 423.469 2.001 50 30 HEEARN Cc1cn2cc(CNC(=O)c3ccc(CN4CCC[C@H](C#N)C4)[nH]c3=O)nc2s1 ZINC000077287418 559000521 /nfs/dbraw/zinc/00/05/21/559000521.db2.gz LPSHSUUFLLJEHN-CQSZACIVSA-N 0 0 410.503 2.058 50 30 HEEARN CCOC(=O)c1sc(N)c(C#N)c1Cn1c2ccccc2nc1S(C)(=O)=O ZINC000023107126 559009574 /nfs/dbraw/zinc/00/95/74/559009574.db2.gz YCYSMFODUSQWLL-UHFFFAOYSA-N 0 0 404.473 2.180 50 30 HEEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2CC[S@@](=O)C[C@@H]2C)c1C#N ZINC000072308389 559161351 /nfs/dbraw/zinc/16/13/51/559161351.db2.gz GBFSFWDZBMOWOY-OIJAAMDRSA-N 0 0 402.495 2.496 50 30 HEEARN Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)C(C)C)CC3)C(=O)C2)cc1 ZINC000100424465 559199589 /nfs/dbraw/zinc/19/95/89/559199589.db2.gz YTTMYLVUPGPGLX-UHFFFAOYSA-N 0 0 411.546 2.284 50 30 HEEARN COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S ZINC000005066194 559239942 /nfs/dbraw/zinc/23/99/42/559239942.db2.gz IBHVEVFPYPAQNT-GDNBJRDFSA-N 0 0 418.544 2.013 50 30 HEEARN COc1ccc(NC(C)=C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100635931 559247880 /nfs/dbraw/zinc/24/78/80/559247880.db2.gz RGFGIKCGKNMGPN-HJDVLLJCSA-N 0 0 411.414 2.434 50 30 HEEARN Nc1nonc1C(=NOCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033908420 559291051 /nfs/dbraw/zinc/29/10/51/559291051.db2.gz YTEKAOHBEGBIIE-UHFFFAOYSA-N 0 0 423.433 2.261 50 30 HEEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005302799 560562847 /nfs/dbraw/zinc/56/28/47/560562847.db2.gz NDXJOZLVYZKSRJ-GPASRXLFSA-N 0 0 402.497 2.367 50 30 HEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000005307797 560563663 /nfs/dbraw/zinc/56/36/63/560563663.db2.gz VKNBCNVQIYOKIY-NKCPDTNGSA-N 0 0 418.924 2.369 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000005536375 560606386 /nfs/dbraw/zinc/60/63/86/560606386.db2.gz QUMMMLKCJGUHIZ-GTNSWQLSSA-N 0 0 400.884 2.343 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1C ZINC000005615059 560631122 /nfs/dbraw/zinc/63/11/22/560631122.db2.gz SESCPRAWGCIIKY-UHFFFAOYSA-N 0 0 413.499 2.087 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(OC)c1 ZINC000100874614 560761435 /nfs/dbraw/zinc/76/14/35/560761435.db2.gz RMXWULDUOHWUDF-ZZEZOPTASA-N 0 0 403.485 2.286 50 30 HEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)COc1ccccc1 ZINC000100874895 560761593 /nfs/dbraw/zinc/76/15/93/560761593.db2.gz VJDMGHBJXMCHMV-ZZEZOPTASA-N 0 0 403.485 2.043 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 ZINC000018039046 560773471 /nfs/dbraw/zinc/77/34/71/560773471.db2.gz YONHOLIFSSSXDC-UHFFFAOYSA-N 0 0 421.425 2.306 50 30 HEEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cc(Br)ccc1O ZINC000018199490 560783703 /nfs/dbraw/zinc/78/37/03/560783703.db2.gz HWRXXUHZVPCQGZ-LBPRGKRZSA-N 0 0 404.220 2.096 50 30 HEEARN C#CCn1c2ccc(SC)cc2s/c1=N/C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000101132828 560788324 /nfs/dbraw/zinc/78/83/24/560788324.db2.gz TUSDTVANNQVBOJ-VHEBQXMUSA-N 0 0 423.585 2.157 50 30 HEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)s1 ZINC000102486196 560811931 /nfs/dbraw/zinc/81/19/31/560811931.db2.gz QXWZLAFTBKNSJP-UYTDBDHRSA-N 0 0 417.487 2.107 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102546474 560814751 /nfs/dbraw/zinc/81/47/51/560814751.db2.gz YOWQMTOHIMNYJS-GROYHEBESA-N 0 0 403.456 2.187 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000102751140 560825593 /nfs/dbraw/zinc/82/55/93/560825593.db2.gz JLUQITNRAFXBNM-WOOAAIBNSA-N 0 0 403.442 2.449 50 30 HEEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCOCCO ZINC000102893952 560833087 /nfs/dbraw/zinc/83/30/87/560833087.db2.gz ZJMRFDBEKDDMKW-GROYHEBESA-N 0 0 403.456 2.187 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)c(OC)c1 ZINC000102892055 560833106 /nfs/dbraw/zinc/83/31/06/560833106.db2.gz YKIIIZSLVXWTQD-YDJIHCHBSA-N 0 0 424.453 2.262 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102896877 560834818 /nfs/dbraw/zinc/83/48/18/560834818.db2.gz DZMSAVSLTNPYBJ-UYTDBDHRSA-N 0 0 418.427 2.087 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000104204035 560849749 /nfs/dbraw/zinc/84/97/49/560849749.db2.gz LFGXJKXMLLVNTK-YDJIHCHBSA-N 0 0 407.470 2.144 50 30 HEEARN COc1cccc(NC(=NC(=O)c2cccc(OC)c2)NCCN2CCOCC2)c1 ZINC000046133772 568429656 /nfs/dbraw/zinc/42/96/56/568429656.db2.gz WGNKNLRZJKEHQV-UHFFFAOYSA-N 0 0 412.490 2.234 50 30 HEEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(F)c1)c1ccc2c(c1)OCO2 ZINC000046134745 568430003 /nfs/dbraw/zinc/43/00/03/568430003.db2.gz BPBXBPASFNIYRT-UHFFFAOYSA-N 0 0 414.437 2.085 50 30 HEEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O ZINC000002837806 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ZINC000001180537 557230569 /nfs/dbraw/zinc/23/05/69/557230569.db2.gz UMIZFDFWTRGLJI-SFHVURJKSA-N 0 0 401.463 2.360 50 30 HEEARN CCCCCCn1c(N=NCc2cccc(OC)c2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004312505 557539745 /nfs/dbraw/zinc/53/97/45/557539745.db2.gz CMSLEIDUJSARDQ-CIAFOILYSA-N 0 0 414.466 2.164 50 30 HEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000005354777 557646516 /nfs/dbraw/zinc/64/65/16/557646516.db2.gz JFUQPUZPFJGWHU-KRWDZBQOSA-N 0 0 410.470 2.295 50 30 HEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013135614 558520970 /nfs/dbraw/zinc/52/09/70/558520970.db2.gz SPTLSWGCVONJKD-LGCYAQKOSA-N 0 0 410.561 2.381 50 30 HEEARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccccc1C#N ZINC000011067766 558731565 /nfs/dbraw/zinc/73/15/65/558731565.db2.gz UUGOMPJBDIOBQG-HNNXBMFYSA-N 0 0 405.458 2.192 50 30 HEEARN C#CCN(CC#C)CC(=O)Nc1sc(C(=O)OCC=C)c(C)c1C(=O)OCC ZINC000072305047 558757611 /nfs/dbraw/zinc/75/76/11/558757611.db2.gz 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Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000014186224 559154997 /nfs/dbraw/zinc/15/49/97/559154997.db2.gz GFODCOAMQKWFGE-GJZGRUSLSA-N 0 0 415.471 2.104 50 30 HEEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014246633 559161489 /nfs/dbraw/zinc/16/14/89/559161489.db2.gz ZACPANCDMWQONS-GOSISDBHSA-N 0 0 409.511 2.170 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000023908573 559185310 /nfs/dbraw/zinc/18/53/10/559185310.db2.gz CZRKITOMNIFEOW-UHFFFAOYSA-N 0 0 415.500 2.176 50 30 HEEARN C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O ZINC000004945135 559213906 /nfs/dbraw/zinc/21/39/06/559213906.db2.gz VXNPLZHWXGBILN-UHFFFAOYSA-N 0 0 401.854 2.287 50 30 HEEARN COc1ccc(NC(C)=C2C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100635926 559247891 /nfs/dbraw/zinc/24/78/91/559247891.db2.gz RGFGIKCGKNMGPN-BIRYMOPTSA-N 0 0 411.414 2.434 50 30 HEEARN COc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O 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ABDSWSGIXPGTIJ-SELCWUDQSA-N 0 0 406.446 2.130 50 30 HEEARN CCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000102819242 560829501 /nfs/dbraw/zinc/82/95/01/560829501.db2.gz UODZRTYVCHBXNR-INIZCTEOSA-N 0 0 416.565 2.451 50 30 HEEARN COc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(C#N)cc3F)CC2)cc1 ZINC000046145449 568430546 /nfs/dbraw/zinc/43/05/46/568430546.db2.gz ZDCJTWHVUPEUAB-UHFFFAOYSA-N 0 0 417.462 2.289 50 30 HEEARN N#Cc1ccc(CNC(=O)[C@@H](CCC(N)=O)NC(=O)CCC2CCCC2)c(F)c1 ZINC000095465243 568623152 /nfs/dbraw/zinc/62/31/52/568623152.db2.gz KJMRHHGHCXHVKE-GOSISDBHSA-N 0 0 402.470 2.034 50 30 HEEARN COCCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2cccc(F)c2)c1=O ZINC000034694389 568734714 /nfs/dbraw/zinc/73/47/14/568734714.db2.gz GJZOKZDJWLRUEJ-UHFFFAOYSA-N 0 0 419.416 2.054 50 30 HEEARN Cc1oc(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)nc1C(=O)N(C)C ZINC000096397132 568745749 /nfs/dbraw/zinc/74/57/49/568745749.db2.gz ZMCJPRQBXMSAGE-UHFFFAOYSA-N 0 0 402.476 2.125 50 30 HEEARN COc1cc2c(C#N)c(N(C)CCc3ccc(OC)c(OC)c3)nc(N)c2c(N)n1 ZINC000025387169 568765882 /nfs/dbraw/zinc/76/58/82/568765882.db2.gz CAAUYTZKFIJIBB-UHFFFAOYSA-N 0 0 408.462 2.371 50 30 HEEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000002617442 568786010 /nfs/dbraw/zinc/78/60/10/568786010.db2.gz OMTOVAWRFTVXHY-UHFFFAOYSA-N 0 0 400.322 2.382 50 30 HEEARN CC(=O)OC[C@@H](O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000257347842 568817593 /nfs/dbraw/zinc/81/75/93/568817593.db2.gz VUUVQSSKKHJUHI-LEQCJQSISA-N 0 0 406.519 2.144 50 30 HEEARN Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1 ZINC000034852025 568829511 /nfs/dbraw/zinc/82/95/11/568829511.db2.gz LKSOXZFPPRSRAO-UHFFFAOYSA-N 0 0 418.544 2.182 50 30 HEEARN N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl ZINC000034878983 568830000 /nfs/dbraw/zinc/83/00/00/568830000.db2.gz AXOLVKSMEBXTBG-UHFFFAOYSA-N 0 0 424.935 2.218 50 30 HEEARN COc1ccc(S(=O)(=O)N(C)C)cc1N[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000005934699 568830508 /nfs/dbraw/zinc/83/05/08/568830508.db2.gz BXJDGXJHHKUMND-CYBMUJFWSA-N 0 0 402.476 2.256 50 30 HEEARN C[C@@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000003276032 568871165 /nfs/dbraw/zinc/87/11/65/568871165.db2.gz SVSDYVCBPUZYQA-HNNXBMFYSA-N 0 0 405.410 2.161 50 30 HEEARN N#Cc1ccc(CSc2nnc(NC(=O)N[C@@H]3CCCCNC3=O)s2)cc1 ZINC000058172521 568896002 /nfs/dbraw/zinc/89/60/02/568896002.db2.gz ZQBKQEBURKCISA-CYBMUJFWSA-N 0 0 402.505 2.492 50 30 HEEARN CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1sccc1C#N ZINC000003437380 568902925 /nfs/dbraw/zinc/90/29/25/568902925.db2.gz GUMZBQAQADQNLX-GFCCVEGCSA-N 0 0 407.473 2.246 50 30 HEEARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000012654805 568906713 /nfs/dbraw/zinc/90/67/13/568906713.db2.gz GVDWHNFJQDXBSE-IBGZPJMESA-N 0 0 424.413 2.403 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000252428549 568921605 /nfs/dbraw/zinc/92/16/05/568921605.db2.gz LRJOMUJRLNCICJ-CYYHDTDOSA-N 0 0 402.487 2.128 50 30 biogenic HEEARN COc1ccc(OC)c(/C=N/OC(=O)c2c(I)cnn2C)c1 ZINC000002747141 568931792 /nfs/dbraw/zinc/93/17/92/568931792.db2.gz SPLZJYVCNHTZQB-REZTVBANSA-N 0 0 415.187 2.233 50 30 HEEARN C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O ZINC000004004034 568932851 /nfs/dbraw/zinc/93/28/51/568932851.db2.gz KVQJECNXKYJJHS-UHFFFAOYSA-N 0 0 424.888 2.492 50 30 HEEARN COc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)c(OC)c1 ZINC000004045548 568936291 /nfs/dbraw/zinc/93/62/91/568936291.db2.gz KLDLZCIMMXOBIV-JVMMHGLMSA-N 0 0 418.453 2.315 50 30 biogenic HEEARN Cc1c([N+](=O)[O-])cc(C#N)cc1N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000059384524 568952631 /nfs/dbraw/zinc/95/26/31/568952631.db2.gz NNHCWOVQHAREMA-UHFFFAOYSA-N 0 0 404.430 2.334 50 30 HEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000004249402 568954352 /nfs/dbraw/zinc/95/43/52/568954352.db2.gz GGHFYGDRFAZMFO-UHFFFAOYSA-N 0 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ZINC000006110322 569003497 /nfs/dbraw/zinc/00/34/97/569003497.db2.gz NJOIFUJNAHGDKK-UHFFFAOYSA-N 0 0 401.492 2.030 50 30 HEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@]12c1ccccc1NC2=O ZINC000002294593 569007063 /nfs/dbraw/zinc/00/70/63/569007063.db2.gz HEORSPPKNZHCQZ-QFIPXVFZSA-N 0 0 412.442 2.422 50 30 HEEARN CNS(=O)(=O)Cc1ccc(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 ZINC000012857864 569011324 /nfs/dbraw/zinc/01/13/24/569011324.db2.gz JWCOINNXQWZQIT-UHFFFAOYSA-N 0 0 412.471 2.230 50 30 HEEARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 ZINC000012870009 569012435 /nfs/dbraw/zinc/01/24/35/569012435.db2.gz QPWRZXIELWMWSV-UHFFFAOYSA-N 0 0 402.476 2.397 50 30 HEEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCCc2cccc(Cl)c2Cl)c1 ZINC000053744602 569032838 /nfs/dbraw/zinc/03/28/38/569032838.db2.gz ABWBJQQLJCQISQ-UHFFFAOYSA-N 0 0 408.241 2.172 50 30 HEEARN N#Cc1cccc(C(=O)NCc2nn(CC[NH+]3CCCC3)c(=O)c3ccccc23)c1 ZINC000090504342 569040428 /nfs/dbraw/zinc/04/04/28/569040428.db2.gz BLPNJTKFXMOTLI-UHFFFAOYSA-N 0 0 401.470 2.294 50 30 HEEARN CC(=O)C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1 ZINC000334158230 569051508 /nfs/dbraw/zinc/05/15/08/569051508.db2.gz ZZYJKWCLPFZYFR-GOSISDBHSA-N 0 0 421.496 2.187 50 30 HEEARN CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1 ZINC000006610756 569074247 /nfs/dbraw/zinc/07/42/47/569074247.db2.gz RRDQRZHDVGNUQF-UHFFFAOYSA-N 0 0 400.479 2.394 50 30 HEEARN CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681824 569127819 /nfs/dbraw/zinc/12/78/19/569127819.db2.gz ZJJNBLXYUMIRET-NQIIRXRSSA-N 0 0 405.458 2.470 50 30 HEEARN N#Cc1c2n(c(=O)n(CC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)c1=O)CCC2 ZINC000007018768 569201954 /nfs/dbraw/zinc/20/19/54/569201954.db2.gz WTGIBDVPWLEYAW-UHFFFAOYSA-N 0 0 424.476 2.328 50 30 HEEARN Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C ZINC000089688760 569262469 /nfs/dbraw/zinc/26/24/69/569262469.db2.gz JALYHFTYMGCJMP-UHFFFAOYSA-N 0 0 413.499 2.087 50 30 HEEARN O=S(=O)(c1ccc(/N=C2\NN=C(c3ccccc3)CS2)cc1)N1CCOCC1 ZINC000089827804 569266642 /nfs/dbraw/zinc/26/66/42/569266642.db2.gz QRFUJEARAXGHAO-UHFFFAOYSA-N 0 0 416.528 2.436 50 30 HEEARN Cc1c(NN=C2C(=O)N(CCCO)C(=O)C(C#N)=C2C)c(=O)n(-c2ccccc2)n1C ZINC000252589646 569295021 /nfs/dbraw/zinc/29/50/21/569295021.db2.gz ALUVZZDUISSWSX-UHFFFAOYSA-N 0 0 422.445 2.330 50 30 HEEARN COc1cc(N2C[C@@H](C(=O)Nc3snc(C)c3C#N)CC2=O)cc(OC)c1OC ZINC000253427384 569368482 /nfs/dbraw/zinc/36/84/82/569368482.db2.gz MEDMVJPIXKWWQP-NSHDSACASA-N 0 0 416.459 2.341 50 30 HEEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2ccccc2n1 ZINC000002332268 569375880 /nfs/dbraw/zinc/37/58/80/569375880.db2.gz LRMBVXNVQZAOAA-HTXNQAPBSA-N 0 0 418.457 2.281 50 30 HEEARN CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C1=O ZINC000027870061 569400399 /nfs/dbraw/zinc/40/03/99/569400399.db2.gz HWXWFTMCJUCXJH-OAHLLOKOSA-N 0 0 415.397 2.124 50 30 HEEARN CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1C ZINC000039570119 571133443 /nfs/dbraw/zinc/13/34/43/571133443.db2.gz HMGOGVQOUYGIAD-JOCHJYFZSA-N 0 0 422.441 2.330 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2C1 ZINC000009383289 571254060 /nfs/dbraw/zinc/25/40/60/571254060.db2.gz BHQYTZFUORXEEI-UHFFFAOYSA-N 0 0 422.466 2.430 50 30 HEEARN CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009421857 571257271 /nfs/dbraw/zinc/25/72/71/571257271.db2.gz VTAGUGHECZCXPU-CSIMIJJJSA-N 0 0 412.533 2.113 50 30 HEEARN N#Cc1ccsc1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009602693 571273054 /nfs/dbraw/zinc/27/30/54/571273054.db2.gz GORJRHUYWOCIPT-UHFFFAOYSA-N 0 0 422.507 2.094 50 30 HEEARN Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@@H]2COC(C)(C)O2)cc1 ZINC000004428804 291210663 /nfs/dbraw/zinc/21/06/63/291210663.db2.gz FOVFLADZRUACHW-SIRPWMCASA-N 0 0 414.476 2.097 50 30 biogenic,in-vitro HEEARN C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000012028242 518597705 /nfs/dbraw/zinc/59/77/05/518597705.db2.gz NCBIPCHJDXPIQS-UHFFFAOYSA-N 0 0 409.552 2.374 50 30 HEEARN C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1 ZINC000012596841 518688631 /nfs/dbraw/zinc/68/86/31/518688631.db2.gz HKMAXLUZKZFIGT-LJQANCHMSA-N 0 0 400.519 2.476 50 30 HEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCCC3)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000035968915 518854496 /nfs/dbraw/zinc/85/44/96/518854496.db2.gz LDECEBFHGJAXQQ-IBGZPJMESA-N 0 0 414.893 2.311 50 30 HEEARN C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CCC ZINC000021876992 518886151 /nfs/dbraw/zinc/88/61/51/518886151.db2.gz MEUCFMOJAPOVSY-UHFFFAOYSA-N 0 0 404.536 2.466 50 30 HEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cccs1 ZINC000016699818 518971017 /nfs/dbraw/zinc/97/10/17/518971017.db2.gz GRVOZKFLRYCWOP-QIPHDZALSA-N 0 0 423.519 2.421 50 30 HEEARN C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N2CCN(C)CC2)c1=O ZINC000020573587 519261067 /nfs/dbraw/zinc/26/10/67/519261067.db2.gz FWRPSLXTZWLWHQ-UHFFFAOYSA-N 0 0 408.424 2.308 50 30 HEEARN CCCCOc1cccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419411 520903849 /nfs/dbraw/zinc/90/38/49/520903849.db2.gz VTAGUGHECZCXPU-MKRGEVTBSA-N 0 0 412.533 2.113 50 30 HEEARN COc1ccccc1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21 ZINC000001064989 524746716 /nfs/dbraw/zinc/74/67/16/524746716.db2.gz CFXALYKSMGMSHZ-ZMUHTPIZSA-N 0 0 405.479 2.228 50 30 HEEARN COc1ccc(S(=O)(=O)N=C(N)NCCc2c(C)[nH]c3ccc(F)cc32)cc1 ZINC000022625384 524996431 /nfs/dbraw/zinc/99/64/31/524996431.db2.gz OJHISNBQKNQNEC-UHFFFAOYSA-N 0 0 404.467 2.460 50 30 HEEARN COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C#N)cc1 ZINC000000949176 525050151 /nfs/dbraw/zinc/05/01/51/525050151.db2.gz YZEAKALNDYLLTA-LJQANCHMSA-N 0 0 413.499 2.229 50 30 HEEARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000013134216 525466521 /nfs/dbraw/zinc/46/65/21/525466521.db2.gz JSMMOGLQLXDVBR-UHFFFAOYSA-N 0 0 412.358 2.251 50 30 HEEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1 ZINC000020028364 526267995 /nfs/dbraw/zinc/26/79/95/526267995.db2.gz UGFIWYJCCQLTSL-FQEVSTJZSA-N 0 0 408.454 2.303 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000009425029 526268025 /nfs/dbraw/zinc/26/80/25/526268025.db2.gz OQTHUARHOUUUQR-MRXNPFEDSA-N 0 0 418.427 2.244 50 30 HEEARN Cc1onc(-c2ccccc2)c1-c1nnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1 ZINC000042156977 526845773 /nfs/dbraw/zinc/84/57/73/526845773.db2.gz PFEKFFVDVRQLBU-UHFFFAOYSA-N 0 0 416.397 2.278 50 30 HEEARN Cn1c2nc(SCC#N)n(Cc3cccc(C(F)(F)F)c3)c2c(=O)n(C)c1=O ZINC000010337349 527123137 /nfs/dbraw/zinc/12/31/37/527123137.db2.gz UIKFXKHJNBRAND-UHFFFAOYSA-N 0 0 409.393 2.116 50 30 HEEARN COc1cc(Br)cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1O ZINC000001185740 557233568 /nfs/dbraw/zinc/23/35/68/557233568.db2.gz RNMXSXAXCLYXAC-CAOOACKPSA-N 0 0 410.249 2.236 50 30 HEEARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O ZINC000002879146 557418548 /nfs/dbraw/zinc/41/85/48/557418548.db2.gz YOXXTKUNMAJDJW-UHFFFAOYSA-N 0 0 418.431 2.074 50 30 HEEARN Cc1c2ccccc2oc1C(=O)ONC(=N)c1ccc(OS(=O)(=O)N(C)C)cc1 ZINC000004336075 557543515 /nfs/dbraw/zinc/54/35/15/557543515.db2.gz KDHSYLSJRZECHJ-UHFFFAOYSA-N 0 0 417.443 2.404 50 30 HEEARN COc1ccc(CCNC(=S)N/C=C2\C(=O)Oc3ccccc3C2=O)cc1OC ZINC000004671312 557579744 /nfs/dbraw/zinc/57/97/44/557579744.db2.gz YBFUWFUYQKAIFD-QINSGFPZSA-N 0 0 412.467 2.396 50 30 HEEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004870730 557608693 /nfs/dbraw/zinc/60/86/93/557608693.db2.gz NFNDFYVNDUYUKZ-SFHVURJKSA-N 0 0 409.398 2.309 50 30 HEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000006014797 557684145 /nfs/dbraw/zinc/68/41/45/557684145.db2.gz QNUFLTQQGBEYHU-KRWDZBQOSA-N 0 0 423.307 2.456 50 30 HEEARN N#Cc1ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl ZINC000097412096 557799753 /nfs/dbraw/zinc/79/97/53/557799753.db2.gz HMQDFRMIABOUEO-HUUCEWRRSA-N 0 0 417.849 2.259 50 30 HEEARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022807702 557825235 /nfs/dbraw/zinc/82/52/35/557825235.db2.gz UCQDPMABDKJKAB-GOSISDBHSA-N 0 0 417.513 2.440 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccccc1 ZINC000019882810 558301460 /nfs/dbraw/zinc/30/14/60/558301460.db2.gz NFJXJKPCMOJEQE-FQEVSTJZSA-N 0 0 407.470 2.382 50 30 HEEARN CSc1nc(NC=C2C(=O)c3sccc3N(C)S2(=O)=O)nc(C2CC2)n1 ZINC000013466183 558533238 /nfs/dbraw/zinc/53/32/38/558533238.db2.gz BCCGVYBNMNKWMC-JXMROGBWSA-N 0 0 409.518 2.448 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000004427325 558536882 /nfs/dbraw/zinc/53/68/82/558536882.db2.gz QTMNNPVARYYRKD-GHNGSUTGSA-N 0 0 400.406 2.173 50 30 HEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018179726 558832691 /nfs/dbraw/zinc/83/26/91/558832691.db2.gz WPKSMFVZECHGQB-CQSZACIVSA-N 0 0 402.366 2.147 50 30 biogenic HEEARN COC(=O)/C=C\c1ccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)c([N+](=O)[O-])c1 ZINC000098009311 559018378 /nfs/dbraw/zinc/01/83/78/559018378.db2.gz OUOLJYFJASUYSW-ALCCZGGFSA-N 0 0 422.445 2.386 50 30 HEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C(=O)c2nccn2C)cc1 ZINC000023326368 559125906 /nfs/dbraw/zinc/12/59/06/559125906.db2.gz PQIDWXJQVJCMKR-UHFFFAOYSA-N 0 0 403.442 2.399 50 30 HEEARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000014186225 559155017 /nfs/dbraw/zinc/15/50/17/559155017.db2.gz GFODCOAMQKWFGE-HUUCEWRRSA-N 0 0 415.471 2.104 50 30 HEEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000014246634 559161494 /nfs/dbraw/zinc/16/14/94/559161494.db2.gz ZACPANCDMWQONS-SFHVURJKSA-N 0 0 409.511 2.170 50 30 HEEARN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)/C(=N\O)C[C@]1(C)O ZINC000139895849 559289146 /nfs/dbraw/zinc/28/91/46/559289146.db2.gz ZNVQSMZKLSSQDP-ISCHQEKSSA-N 0 0 423.462 2.131 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)[C@@H]1CCCO1 ZINC000005241968 560549509 /nfs/dbraw/zinc/54/95/09/560549509.db2.gz DYTHVPBTNIIRJX-PIHVTJDLSA-N 0 0 400.909 2.120 50 30 HEEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000005268696 560558960 /nfs/dbraw/zinc/55/89/60/560558960.db2.gz OIFIQLXZTNENKM-UHFFFAOYSA-N 0 0 415.500 2.328 50 30 HEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005323577 560564794 /nfs/dbraw/zinc/56/47/94/560564794.db2.gz KLPLRHOHCVEVGV-QPEQGOCJSA-N 0 0 409.316 2.241 50 30 HEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000005341738 560567828 /nfs/dbraw/zinc/56/78/28/560567828.db2.gz NCRUEMQVGGFUTO-ZXFOJKPWSA-N 0 0 412.533 2.351 50 30 HEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O ZINC000002662578 560587360 /nfs/dbraw/zinc/58/73/60/560587360.db2.gz ANBBYZNBPRIKHV-SFHVURJKSA-N 0 0 406.280 2.417 50 30 HEEARN COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000003446876 560595119 /nfs/dbraw/zinc/59/51/19/560595119.db2.gz ZIONZBVMEWHTAY-UHFFFAOYSA-N 0 0 400.504 2.478 50 30 HEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Cl)s1 ZINC000100875613 560761636 /nfs/dbraw/zinc/76/16/36/560761636.db2.gz YZHFNJJROJUZSW-SDXDJHTJSA-N 0 0 411.917 2.439 50 30 HEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OCC)cc1 ZINC000100875729 560761647 /nfs/dbraw/zinc/76/16/47/560761647.db2.gz XDQPEIDYXZERCO-VZCXRCSSSA-N 0 0 415.496 2.123 50 30 HEEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000018069330 560774600 /nfs/dbraw/zinc/77/46/00/560774600.db2.gz DDRKGOKEXBUSIS-MYLWSRITSA-N 0 0 416.524 2.363 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000102738091 560824649 /nfs/dbraw/zinc/82/46/49/560824649.db2.gz WAWWNPWGKKUJOX-LFVOPCPISA-N 0 0 420.473 2.140 50 30 HEEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102750635 560825435 /nfs/dbraw/zinc/82/54/35/560825435.db2.gz APCBWIOSNCEMBP-WOOAAIBNSA-N 0 0 412.490 2.409 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000102877715 560833320 /nfs/dbraw/zinc/83/33/20/560833320.db2.gz TXEXGMVXVPBTBX-GROYHEBESA-N 0 0 402.472 2.485 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000102885728 560834098 /nfs/dbraw/zinc/83/40/98/560834098.db2.gz XXPGXDOOUDWQJC-SELCWUDQSA-N 0 0 412.398 2.025 50 30 HEEARN C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c1 ZINC000047194455 560884400 /nfs/dbraw/zinc/88/44/00/560884400.db2.gz KORKFRMRSINTLE-UHFFFAOYSA-N 0 0 403.438 2.028 50 30 HEEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2 ZINC000044973973 560898448 /nfs/dbraw/zinc/89/84/48/560898448.db2.gz KZNQCMKIKZPKJU-MRXNPFEDSA-N 0 0 409.442 2.486 50 30 HEEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2)cc1 ZINC000046134094 568429772 /nfs/dbraw/zinc/42/97/72/568429772.db2.gz KJGBCIMUPWCXLB-UHFFFAOYSA-N 0 0 423.517 2.484 50 30 HEEARN Cc1cc(C)n2nc(CCCNC(=O)[C@H](C)NC(=O)c3ccccc3)c(C#N)c2n1 ZINC000047993959 568431679 /nfs/dbraw/zinc/43/16/79/568431679.db2.gz SYQLPTQGWCDULU-INIZCTEOSA-N 0 0 404.474 2.085 50 30 HEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O ZINC000002838170 568509701 /nfs/dbraw/zinc/50/97/01/568509701.db2.gz VPGGWDGNPGENHB-UHFFFAOYSA-N 0 0 405.451 2.146 50 30 HEEARN CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1 ZINC000020625192 568638259 /nfs/dbraw/zinc/63/82/59/568638259.db2.gz VNTKFKHDLYXJDZ-HNNXBMFYSA-N 0 0 421.501 2.265 50 30 HEEARN O=C(CCOCC(F)(F)C(F)(F)F)NCCNC(=O)c1c(F)cccc1F ZINC000225630101 568658579 /nfs/dbraw/zinc/65/85/79/568658579.db2.gz ALGRSEOGEBEPLA-UHFFFAOYSA-N 0 0 404.282 2.415 50 30 HEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000095915228 568658086 /nfs/dbraw/zinc/65/80/86/568658086.db2.gz NDXJOZLVYZKSRJ-CMQBPOAVSA-N 0 0 402.497 2.367 50 30 HEEARN COc1ccc(/C=N/n2cnc3ccccc3c2=O)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002945936 568819943 /nfs/dbraw/zinc/81/99/43/568819943.db2.gz GTRFGHPWASCWPP-NUGSKGIGSA-N 0 0 404.386 2.440 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1 ZINC000005887695 568827949 /nfs/dbraw/zinc/82/79/49/568827949.db2.gz WKAZWIFHYCLBDO-AWEZNQCLSA-N 0 0 416.275 2.411 50 30 HEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1nccnc1-c1nc2ccccc2s1 ZINC000012547915 568851088 /nfs/dbraw/zinc/85/10/88/568851088.db2.gz LBKATWHAPGUCRT-UHFFFAOYSA-N 0 0 404.459 2.293 50 30 HEEARN N#Cc1c(N)n[nH]c1CCCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S ZINC000012549531 568852338 /nfs/dbraw/zinc/85/23/38/568852338.db2.gz XOQQYYVAFAUGOC-UHFFFAOYSA-N 0 0 416.536 2.375 50 30 HEEARN COc1ccc(NC(=O)C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)cc1 ZINC000334157914 568862739 /nfs/dbraw/zinc/86/27/39/568862739.db2.gz DVNSLHIUGFXEKP-INIZCTEOSA-N 0 0 403.460 2.340 50 30 HEEARN COc1ccc(CNC(=O)C2=CCC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)cc1 ZINC000334158158 568862844 /nfs/dbraw/zinc/86/28/44/568862844.db2.gz UVZJSHUSVPRAGJ-QGZVFWFLSA-N 0 0 417.487 2.018 50 30 HEEARN CC(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000003646483 568866166 /nfs/dbraw/zinc/86/61/66/568866166.db2.gz LOMSXJJMAVNVBW-MRXNPFEDSA-N 0 0 415.405 2.164 50 30 HEEARN Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc21 ZINC000012585815 568866288 /nfs/dbraw/zinc/86/62/88/568866288.db2.gz DVGSKXVZCMTIMG-UHFFFAOYSA-N 0 0 408.483 2.197 50 30 HEEARN Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000003354876 568886247 /nfs/dbraw/zinc/88/62/47/568886247.db2.gz OODSTTNPGVXVHT-UHFFFAOYSA-N 0 0 413.499 2.169 50 30 HEEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000058161394 568894385 /nfs/dbraw/zinc/89/43/85/568894385.db2.gz RGIBUPXFRNTTLJ-OAHLLOKOSA-N 0 0 416.478 2.031 50 30 HEEARN N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000003536443 568913643 /nfs/dbraw/zinc/91/36/43/568913643.db2.gz CTCPXCVYUIATBJ-UHFFFAOYSA-N 0 0 404.419 2.075 50 30 HEEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)cc1C ZINC000003557571 568915470 /nfs/dbraw/zinc/91/54/70/568915470.db2.gz ZWHTUPUCNGPXFX-UHFFFAOYSA-N 0 0 413.499 2.087 50 30 HEEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3nnc(C)o3)nc2c1=O ZINC000072475778 568920589 /nfs/dbraw/zinc/92/05/89/568920589.db2.gz MQZBWPIDOWEWNO-UHFFFAOYSA-N 0 0 408.418 2.180 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)Nc2nnnn21 ZINC000003623443 568920837 /nfs/dbraw/zinc/92/08/37/568920837.db2.gz KOTMEUQPFKYWJW-HNNXBMFYSA-N 0 0 406.358 2.015 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1OC(F)F ZINC000003959480 568930532 /nfs/dbraw/zinc/93/05/32/568930532.db2.gz SNYCTMRWMJRPIR-AWEZNQCLSA-N 0 0 403.385 2.250 50 30 HEEARN O=[N+]([O-])c1ccc(N=NCc2ccccc2F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000004188072 568950059 /nfs/dbraw/zinc/95/00/59/568950059.db2.gz GPDVAZJLOPWYPW-XDHOZWIPSA-N 0 0 408.411 2.201 50 30 HEEARN N#Cc1ccc(OS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c(Cl)c1 ZINC000012769108 568950145 /nfs/dbraw/zinc/95/01/45/568950145.db2.gz XVHRZPGUJDGYMJ-UHFFFAOYSA-N 0 0 412.876 2.420 50 30 HEEARN N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000012816639 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N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COC(c2ccccc2)c2ccccc2)c1=O ZINC000027206327 569287374 /nfs/dbraw/zinc/28/73/74/569287374.db2.gz ZTXMVAFKHUCZLP-NRFANRHFSA-N 0 0 417.465 2.384 50 30 HEEARN COc1cccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)c1OC ZINC000002148000 569289846 /nfs/dbraw/zinc/28/98/46/569289846.db2.gz NWFZAAHCMIXAGO-AZCDICLMSA-N 0 0 418.453 2.315 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000007754539 569307058 /nfs/dbraw/zinc/30/70/58/569307058.db2.gz ZIKDYSOOZXUHQF-UHFFFAOYSA-N 0 0 413.455 2.326 50 30 HEEARN CC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1 ZINC000252626615 569310668 /nfs/dbraw/zinc/31/06/68/569310668.db2.gz RCEGSKICSKKXRB-UHFFFAOYSA-N 0 0 417.901 2.034 50 30 HEEARN Cc1ccc(S(=O)([O-])=NC(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019834839 569363385 /nfs/dbraw/zinc/36/33/85/569363385.db2.gz IUHOWFVMZUHIQA-UHFFFAOYSA-N 0 0 416.547 2.005 50 30 HEEARN CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 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COc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)cc1OC ZINC000007903805 132326243 /nfs/dbraw/zinc/32/62/43/132326243.db2.gz QDFWTMHUDOJDKA-UHFFFAOYSA-N 0 0 405.451 2.225 50 30 HEEARN C=C(C)CN(C)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000034792766 518589732 /nfs/dbraw/zinc/58/97/32/518589732.db2.gz HMKVUPLJWLGILM-GOSISDBHSA-N 0 0 402.882 2.167 50 30 HEEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)C1CC1 ZINC000036062846 518747108 /nfs/dbraw/zinc/74/71/08/518747108.db2.gz CRGOEUAVERHAAW-UHFFFAOYSA-N 0 0 405.502 2.217 50 30 HEEARN C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000014830622 518757840 /nfs/dbraw/zinc/75/78/40/518757840.db2.gz OCVTWKHEPUXITL-UHFFFAOYSA-N 0 0 407.879 2.254 50 30 HEEARN C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCCOC)C1=O ZINC000012281515 518765423 /nfs/dbraw/zinc/76/54/23/518765423.db2.gz MHOQYNMYHKKQCJ-HSZRJFAPSA-N 0 0 414.502 2.319 50 30 HEEARN C=CCOc1cccc(-c2nnc(CCC(=O)NCC[NH+]3CCCCC3)c(=O)[n-]2)c1 ZINC000034764668 519051924 /nfs/dbraw/zinc/05/19/24/519051924.db2.gz AKSYUDTXLHLOKX-UHFFFAOYSA-N 0 0 411.506 2.344 50 30 HEEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NC[C@H]2CCCO2)c1C ZINC000021807270 519271200 /nfs/dbraw/zinc/27/12/00/519271200.db2.gz BDMDJCXLYHSAAM-GOSISDBHSA-N 0 0 421.501 2.280 50 30 HEEARN CC(C)Cn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCOCC1 ZINC000039982463 519489395 /nfs/dbraw/zinc/48/93/95/519489395.db2.gz JULYMVHLSOAIJP-DNVCBOLYSA-N 0 0 408.572 2.306 50 30 HEEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000100820591 521691127 /nfs/dbraw/zinc/69/11/27/521691127.db2.gz OIHRYGIABMIGAG-XNTDXEJSSA-N 0 0 402.384 2.486 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000102711660 523374173 /nfs/dbraw/zinc/37/41/73/523374173.db2.gz BGDCXYQVUYTCBG-MRJHHRETSA-N 0 0 422.481 2.449 50 30 HEEARN COc1ccc(CCNC(=O)CC2S/C(=N\C3CCCC3)NC2=O)cc1OC ZINC000021132081 523960033 /nfs/dbraw/zinc/96/00/33/523960033.db2.gz LWDWOZQZPPCCIE-KRWDZBQOSA-N 0 0 405.520 2.283 50 30 HEEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1 ZINC000008282954 524407292 /nfs/dbraw/zinc/40/72/92/524407292.db2.gz ODMKMGPHVZZAPV-UHFFFAOYSA-N 0 0 406.446 2.462 50 30 HEEARN Cc1ccc(CNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000006915655 524558243 /nfs/dbraw/zinc/55/82/43/524558243.db2.gz AIYXOMKORCUHDF-QZTJIDSGSA-N 0 0 415.540 2.415 50 30 HEEARN Cc1cccc(NC(=O)C=C(N)NOC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c1C ZINC000008986521 524580450 /nfs/dbraw/zinc/58/04/50/524580450.db2.gz PDJCUNCLTYNSDK-INIZCTEOSA-N 0 0 412.446 2.345 50 30 HEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 ZINC000032760281 526275747 /nfs/dbraw/zinc/27/57/47/526275747.db2.gz QHNDIKVSOZBDCQ-UHFFFAOYSA-N 0 0 423.517 2.135 50 30 HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@@H]2CCCC[C@@H]2S1 ZINC000041127861 526380029 /nfs/dbraw/zinc/38/00/29/526380029.db2.gz LFWNWZJGAMBVBB-CVEARBPZSA-N 0 0 401.536 2.041 50 30 HEEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@@H+]3CCCN(c4ncccn4)CC3)c2c1 ZINC000040267319 526475153 /nfs/dbraw/zinc/47/51/53/526475153.db2.gz BYMSUJVSZHQVQG-IBGZPJMESA-N 0 0 406.446 2.198 50 30 HEEARN N#Cc1c(CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cn2ccccc12 ZINC000032888333 526518942 /nfs/dbraw/zinc/51/89/42/526518942.db2.gz SJPXWVPBLNRLHL-QFIPXVFZSA-N 0 0 402.454 2.437 50 30 HEEARN Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040288167 526752094 /nfs/dbraw/zinc/75/20/94/526752094.db2.gz BLFJMQSFQGGMDW-ZDUSSCGKSA-N 0 0 406.464 2.490 50 30 HEEARN Cn1ncc2c1ncn(CC(=O)N1/C(=N/Cc3ccccc3)SCC1(C)C)c2=O ZINC000032878884 527584943 /nfs/dbraw/zinc/58/49/43/527584943.db2.gz BOJPPILTCNSSHN-VZCXRCSSSA-N 0 0 410.503 2.040 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 ZINC000010546744 557439345 /nfs/dbraw/zinc/43/93/45/557439345.db2.gz VRMBORBPBCWMLP-QGZVFWFLSA-N 0 0 422.510 2.494 50 30 HEEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005562659 557662274 /nfs/dbraw/zinc/66/22/74/557662274.db2.gz XDJKSGXGDANPPR-GOSISDBHSA-N 0 0 409.398 2.309 50 30 HEEARN C=CCNC(=O)CSc1nnc(-c2nn(CC)cc2Cl)n1C[C@@H]1CCCO1 ZINC000002791780 557764269 /nfs/dbraw/zinc/76/42/69/557764269.db2.gz QPOKOPKSIHQWGC-LBPRGKRZSA-N 0 0 410.931 2.388 50 30 HEEARN Cc1cccc(N2CCN(C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)CC2)c1 ZINC000022818588 557832614 /nfs/dbraw/zinc/83/26/14/557832614.db2.gz NLBCWSJIPPSLPR-UHFFFAOYSA-N 0 0 417.557 2.333 50 30 HEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000012362651 558387525 /nfs/dbraw/zinc/38/75/25/558387525.db2.gz VUJJURSPRUHKAV-AFUMVMLFSA-N 0 0 418.457 2.316 50 30 HEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)c(OC)c2)Nc2nnnn21 ZINC000013132477 558520332 /nfs/dbraw/zinc/52/03/32/558520332.db2.gz YKOUOUURKCEEMA-KRWDZBQOSA-N 0 0 421.413 2.124 50 30 HEEARN COc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000004600547 558840298 /nfs/dbraw/zinc/84/02/98/558840298.db2.gz LNQOPNZJSZRTBH-MRXNPFEDSA-N 0 0 401.422 2.258 50 30 biogenic HEEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 ZINC000004811590 559069181 /nfs/dbraw/zinc/06/91/81/559069181.db2.gz CEHLCZYUDBHVIG-INIZCTEOSA-N 0 0 407.474 2.319 50 30 HEEARN N#Cc1c(N)nc2c(c1N)CC(=O)N2c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000033379485 559147403 /nfs/dbraw/zinc/14/74/03/559147403.db2.gz NICUBRXHYQJCKH-UHFFFAOYSA-N 0 0 418.379 2.194 50 30 HEEARN COc1cccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000014068005 559148365 /nfs/dbraw/zinc/14/83/65/559148365.db2.gz LNNHLQLLBBQCDZ-UHFFFAOYSA-N 0 0 407.474 2.275 50 30 HEEARN COc1cc(C#N)ccc1OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000014085349 559149184 /nfs/dbraw/zinc/14/91/84/559149184.db2.gz BLXMXXWMANRIJN-UHFFFAOYSA-N 0 0 423.878 2.488 50 30 HEEARN Cn1c2nc(N=NC3CCCC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000005025298 559230107 /nfs/dbraw/zinc/23/01/07/559230107.db2.gz RIFXVHQLFHNNMZ-UHFFFAOYSA-N 0 0 400.870 2.477 50 30 HEEARN Cc1ccc(Cn2c(N=NC(C)c3ccc(O)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005026552 559230362 /nfs/dbraw/zinc/23/03/62/559230362.db2.gz LZCVHZWAOYCIAZ-AFUMVMLFSA-N 0 0 418.457 2.322 50 30 HEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000005246952 560550763 /nfs/dbraw/zinc/55/07/63/560550763.db2.gz KLODGXDOIPQICJ-AUHJOAGFSA-N 0 0 407.286 2.210 50 30 HEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000005246953 560550767 /nfs/dbraw/zinc/55/07/67/560550767.db2.gz KLODGXDOIPQICJ-OEEGZLJJSA-N 0 0 407.286 2.210 50 30 HEEARN CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000005345032 560569641 /nfs/dbraw/zinc/56/96/41/560569641.db2.gz SAGMKNGGBFZGNO-NIKAPWSESA-N 0 0 410.517 2.453 50 30 HEEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003343036 560593756 /nfs/dbraw/zinc/59/37/56/560593756.db2.gz MAJTUEKTGLKFRD-UHFFFAOYSA-N 0 0 415.500 2.328 50 30 HEEARN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1 ZINC000004058104 560598158 /nfs/dbraw/zinc/59/81/58/560598158.db2.gz AQFHQVAUYVAZAJ-LJQANCHMSA-N 0 0 419.503 2.355 50 30 HEEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000005536367 560606353 /nfs/dbraw/zinc/60/63/53/560606353.db2.gz QUMMMLKCJGUHIZ-DIFFPNOSSA-N 0 0 400.884 2.343 50 30 HEEARN C=CCn1c2ccc(C)cc2sc1=NC(=O)CSCC(=O)N1CCOCC1 ZINC000100825318 560759225 /nfs/dbraw/zinc/75/92/25/560759225.db2.gz YVLDIRZIVMZBTR-VXPUYCOJSA-N 0 0 405.545 2.217 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000102706653 560820676 /nfs/dbraw/zinc/82/06/76/560820676.db2.gz ZULPEKOKCHCSDP-NHFXJNLRSA-N 0 0 407.470 2.144 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1 ZINC000102753314 560825774 /nfs/dbraw/zinc/82/57/74/560825774.db2.gz ZEPUOTRWAHUCCI-WOOAAIBNSA-N 0 0 420.473 2.140 50 30 HEEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCOCCO ZINC000102893954 560833112 /nfs/dbraw/zinc/83/31/12/560833112.db2.gz ZJMRFDBEKDDMKW-HVESIFNPSA-N 0 0 403.456 2.187 50 30 HEEARN Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@@H](C(F)(F)F)C[C@H]1C1CC1 ZINC000103160776 560839581 /nfs/dbraw/zinc/83/95/81/560839581.db2.gz ABXIADJJHCRYQE-GXTWGEPZSA-N 0 0 414.413 2.278 50 30 HEEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044973949 560898339 /nfs/dbraw/zinc/89/83/39/560898339.db2.gz KVTFRBAGMBWZTA-MRXNPFEDSA-N 0 0 411.458 2.291 50 30 HEEARN COc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)c1 ZINC000046133760 568429645 /nfs/dbraw/zinc/42/96/45/568429645.db2.gz NMQIESJJEHMJQK-UHFFFAOYSA-N 0 0 400.454 2.364 50 30 HEEARN CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 ZINC000048261605 568433750 /nfs/dbraw/zinc/43/37/50/568433750.db2.gz DVIAHSSPVJXLJY-UHFFFAOYSA-N 0 0 410.478 2.235 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000012324029 568471521 /nfs/dbraw/zinc/47/15/21/568471521.db2.gz XKRBECUIAPNJMZ-GOSISDBHSA-N 0 0 409.446 2.495 50 30 HEEARN C=CCNc1nc(C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cs1 ZINC000008231465 568495105 /nfs/dbraw/zinc/49/51/05/568495105.db2.gz ZKFNVAMVIZGKJE-UHFFFAOYSA-N 0 0 400.416 2.121 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000253535705 568754407 /nfs/dbraw/zinc/75/44/07/568754407.db2.gz LRJOMUJRLNCICJ-OWDOTMIMSA-N 0 0 402.487 2.128 50 30 HEEARN N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000025372294 568764467 /nfs/dbraw/zinc/76/44/67/568764467.db2.gz PGSTZKXBMHCUTJ-UHFFFAOYSA-N 0 0 402.432 2.099 50 30 HEEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O ZINC000002617929 568786207 /nfs/dbraw/zinc/78/62/07/568786207.db2.gz UBILPQLSJZRDDP-UHFFFAOYSA-N 0 0 407.455 2.483 50 30 HEEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NC1CCCCC1 ZINC000005813095 568794759 /nfs/dbraw/zinc/79/47/59/568794759.db2.gz GJKZMHCEWWXXNB-ZDUSSCGKSA-N 0 0 400.435 2.243 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC2)cc1 ZINC000012525635 568843035 /nfs/dbraw/zinc/84/30/35/568843035.db2.gz QCHKOQPHQVTIIY-UHFFFAOYSA-N 0 0 421.482 2.095 50 30 HEEARN O=C(N=C1C=CC(C(=O)NCCc2ccccc2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158366 568862900 /nfs/dbraw/zinc/86/29/00/568862900.db2.gz JGNQLTKHIZDQQO-SFHVURJKSA-N 0 0 401.488 2.052 50 30 HEEARN COC(=O)c1sc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(C(=O)OC)c1C ZINC000003375920 568891296 /nfs/dbraw/zinc/89/12/96/568891296.db2.gz CFOIRXHEOUBUOQ-UHFFFAOYSA-N 0 0 416.411 2.297 50 30 HEEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccccn3)C2=O)c(OC)c1 ZINC000058226087 568928598 /nfs/dbraw/zinc/92/85/98/568928598.db2.gz WLEUXLMWGOXPRQ-OPAMFIHVSA-N 0 0 411.458 2.026 50 30 HEEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)C1=O ZINC000058439064 568928738 /nfs/dbraw/zinc/92/87/38/568928738.db2.gz QQJSBPOEGXJYIM-UHFFFAOYSA-N 0 0 402.407 2.173 50 30 HEEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(C#N)cc2)n2nc(CCCO)nc2N1 ZINC000004189390 568929273 /nfs/dbraw/zinc/92/92/73/568929273.db2.gz KTZSBKJPQIDYMY-FQEVSTJZSA-N 0 0 415.457 2.397 50 30 HEEARN COc1ccccc1-n1nnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2 ZINC000001424494 568939055 /nfs/dbraw/zinc/93/90/55/568939055.db2.gz QQBMXBWYYGNXMP-UHFFFAOYSA-N 0 0 410.415 2.002 50 30 HEEARN CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000004083581 568939368 /nfs/dbraw/zinc/93/93/68/568939368.db2.gz HDEDWNHZBWFQCB-VVCDUNCFSA-N 0 0 404.503 2.352 50 30 biogenic HEEARN COc1ccc(-c2nc3n(c2C(=O)Nc2ccccc2C#N)CCS3(=O)=O)cc1 ZINC000015671454 568960832 /nfs/dbraw/zinc/96/08/32/568960832.db2.gz MWJKQDMMTDZWDT-UHFFFAOYSA-N 0 0 408.439 2.470 50 30 HEEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1 ZINC000004112297 568963398 /nfs/dbraw/zinc/96/33/98/568963398.db2.gz IZDNXDAXVMPTPX-HNNXBMFYSA-N 0 0 411.433 2.498 50 30 HEEARN C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)cc1 ZINC000008073581 568976243 /nfs/dbraw/zinc/97/62/43/568976243.db2.gz NWAFZKVHECBRME-FQEVSTJZSA-N 0 0 408.454 2.326 50 30 HEEARN C=CCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008562384 568979920 /nfs/dbraw/zinc/97/99/20/568979920.db2.gz VYYBPDGADGPLIG-ZDUSSCGKSA-N 0 0 405.432 2.465 50 30 HEEARN C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)[C@@H]1CC(=O)Nc3ccccc31)C2 ZINC000014537362 569002989 /nfs/dbraw/zinc/00/29/89/569002989.db2.gz HNVNJLYTUWFGRK-OAHLLOKOSA-N 0 0 408.458 2.257 50 30 HEEARN Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000012885434 569019462 /nfs/dbraw/zinc/01/94/62/569019462.db2.gz BSWHWGFYKWCHEP-QGZVFWFLSA-N 0 0 413.499 2.167 50 30 HEEARN COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)cc1 ZINC000575611578 569032494 /nfs/dbraw/zinc/03/24/94/569032494.db2.gz DFZUACWTTGXAJP-INIZCTEOSA-N 0 0 416.459 2.364 50 30 HEEARN N#Cc1nc2c(nc1C#N)n(Cc1ccco1)c(N)c2-c1nc2ccccc2c(=O)[nH]1 ZINC000001806026 569053460 /nfs/dbraw/zinc/05/34/60/569053460.db2.gz QEVKVONHLAQIST-UHFFFAOYSA-N 0 0 408.381 2.302 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000250604805 569057769 /nfs/dbraw/zinc/05/77/69/569057769.db2.gz ALEXXDVDDISNDU-LDDHNZGVSA-N 0 0 404.503 2.352 50 30 HEEARN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000016552857 569058702 /nfs/dbraw/zinc/05/87/02/569058702.db2.gz WKBMMEMYQURCHR-UHFFFAOYSA-N 0 0 413.499 2.241 50 30 HEEARN C/C(Cl)=C\Cn1c(N=NC(C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005147722 569071778 /nfs/dbraw/zinc/07/17/78/569071778.db2.gz SEHZTPTUSRFRDN-XRWVUWAWSA-N 0 0 416.869 2.118 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000006658848 569083517 /nfs/dbraw/zinc/08/35/17/569083517.db2.gz CPXXQVVSLVQVDT-SFWGKQECSA-N 0 0 409.316 2.241 50 30 HEEARN C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000006909800 569178896 /nfs/dbraw/zinc/17/88/96/569178896.db2.gz IGGAUWFUPBFJET-LBPRGKRZSA-N 0 0 409.537 2.142 50 30 HEEARN COc1ccccc1NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000006918239 569181515 /nfs/dbraw/zinc/18/15/15/569181515.db2.gz FJRXYNGILRIARE-DOTOQJQBSA-N 0 0 417.512 2.437 50 30 HEEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1 ZINC000007111857 569221540 /nfs/dbraw/zinc/22/15/40/569221540.db2.gz VHMZWHBHACEMTK-UHFFFAOYSA-N 0 0 403.427 2.106 50 30 HEEARN Cc1nn(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c(=O)c(C#N)c1C ZINC000007385598 569235980 /nfs/dbraw/zinc/23/59/80/569235980.db2.gz UYCNMDNDBGOSMD-OAQYLSRUSA-N 0 0 410.474 2.407 50 30 HEEARN C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccccc1C#N ZINC000007574492 569266653 /nfs/dbraw/zinc/26/66/53/569266653.db2.gz XPIIKSSPBRPQDM-AWEZNQCLSA-N 0 0 412.446 2.073 50 30 HEEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000252608319 569297818 /nfs/dbraw/zinc/29/78/18/569297818.db2.gz HIXLVIYUNWRYIL-UPLCZITJSA-N 0 0 424.465 2.328 50 30 HEEARN Cc1cc(-c2nnn(CC(=O)N3CCN([C@@H](C#N)c4ccccc4)CC3)n2)ccc1F ZINC000078714446 569419860 /nfs/dbraw/zinc/41/98/60/569419860.db2.gz YXYATRBAFHAPPJ-FQEVSTJZSA-N 0 0 419.464 2.197 50 30 HEEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCN(c2ccccn2)CC1 ZINC000008511759 571067325 /nfs/dbraw/zinc/06/73/25/571067325.db2.gz WQJYXTCHDQQLSG-UHFFFAOYSA-N 0 0 421.526 2.418 50 30 HEEARN C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C ZINC000008704312 571102910 /nfs/dbraw/zinc/10/29/10/571102910.db2.gz OZPKVUWATNIDDF-AWEZNQCLSA-N 0 0 410.453 2.417 50 30 HEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000008771411 571117212 /nfs/dbraw/zinc/11/72/12/571117212.db2.gz KJCIAUIPFLUVAV-SFHVURJKSA-N 0 0 411.410 2.052 50 30 HEEARN CC(C)(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000008974916 571197828 /nfs/dbraw/zinc/19/78/28/571197828.db2.gz JRDZHZLBVCSWHI-GLMREEGCSA-N 0 0 424.544 2.495 50 30 HEEARN CCCCOc1cccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000008993490 571207926 /nfs/dbraw/zinc/20/79/26/571207926.db2.gz FEMOJASYVQWWLF-HYLQGWQCSA-N 0 0 407.517 2.381 50 30 HEEARN C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cs1 ZINC000009723623 571282072 /nfs/dbraw/zinc/28/20/72/571282072.db2.gz RSYZKFGVKNMDOX-UHFFFAOYSA-N 0 0 400.460 2.429 50 30 HEEARN COC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3S(C)(=O)=O)sc2C1 ZINC000009762048 571284651 /nfs/dbraw/zinc/28/46/51/571284651.db2.gz GLWCIXGUWROOSY-UHFFFAOYSA-N 0 0 419.484 2.400 50 30 HEEARN C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O ZINC000299755429 518263004 /nfs/dbraw/zinc/26/30/04/518263004.db2.gz CPHFYIIKTIFIRB-DEOSSOPVSA-N 0 0 420.465 2.499 50 30 HEEARN C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C[C@H]1CCCO1 ZINC000023424631 518602695 /nfs/dbraw/zinc/60/26/95/518602695.db2.gz RGUYYQHPCXTZBA-CYBMUJFWSA-N 0 0 421.505 2.136 50 30 HEEARN CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)OCCN2C(=O)Nc1cnn(CC(F)F)c1 ZINC000328589649 518816709 /nfs/dbraw/zinc/81/67/09/518816709.db2.gz PZXFCBHZNQGKKU-OLZOCXBDSA-N 0 0 401.414 2.014 50 30 HEEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C(=O)OC)c2)n(-c2ccccc2)c1=O ZINC000037558990 519157695 /nfs/dbraw/zinc/15/76/95/519157695.db2.gz QWIWLUXYGHYMLP-UHFFFAOYSA-N 0 0 416.437 2.370 50 30 HEEARN C=CCn1c(S[C@H](C)C(=O)N2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000032945152 519254719 /nfs/dbraw/zinc/25/47/19/519254719.db2.gz PPIIFVWAVLAKIC-CYBMUJFWSA-N 0 0 403.464 2.379 50 30 HEEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NC[C@H]2CCCO2)c1C ZINC000064813812 519269722 /nfs/dbraw/zinc/26/97/22/519269722.db2.gz NOPVMAPUSMBGIT-GOSISDBHSA-N 0 0 421.501 2.199 50 30 HEEARN CC(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)CC1 ZINC000031419217 519504264 /nfs/dbraw/zinc/50/42/64/519504264.db2.gz GPZANTPPGIKBAR-UHFFFAOYSA-N 0 0 420.535 2.134 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C ZINC000257357048 519755205 /nfs/dbraw/zinc/75/52/05/519755205.db2.gz LUROGHOZLOFASD-ITZWKHCVSA-N 0 0 400.471 2.049 50 30 HEEARN CCCCc1nnc(NC(=O)CNC(=O)N2CCN(c3ccccn3)CC2)s1 ZINC000049546136 521314212 /nfs/dbraw/zinc/31/42/12/521314212.db2.gz JTAWKKJMCUZLTN-UHFFFAOYSA-N 0 0 403.512 2.396 50 30 HEEARN COC(=O)CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000257347333 522922842 /nfs/dbraw/zinc/92/28/42/522922842.db2.gz FFSFZLHBUKCKED-QWMJFVRESA-N 0 0 400.471 2.337 50 30 HEEARN COC(=O)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000009561825 523208694 /nfs/dbraw/zinc/20/86/94/523208694.db2.gz DFAYMUCMWGWRRJ-UHFFFAOYSA-N 0 0 423.450 2.343 50 30 HEEARN COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1OC ZINC000022127909 523260167 /nfs/dbraw/zinc/26/01/67/523260167.db2.gz VJQCKEKFCPAYDA-UHFFFAOYSA-N 0 0 416.507 2.111 50 30 HEEARN CN(Cc1ccccc1)C(=O)C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158281 523344310 /nfs/dbraw/zinc/34/43/10/523344310.db2.gz CORZTTMOQODFMU-GOSISDBHSA-N 0 0 401.488 2.352 50 30 HEEARN CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@@H](c2ccccc2)C1 ZINC000032906558 523883648 /nfs/dbraw/zinc/88/36/48/523883648.db2.gz SCRHFEJQSANUSH-HXUWFJFHSA-N 0 0 412.515 2.007 50 30 HEEARN C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000042178517 525903190 /nfs/dbraw/zinc/90/31/90/525903190.db2.gz OQTIUSYPHRNISY-KRWDZBQOSA-N 0 0 408.380 2.425 50 30 HEEARN O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N=C1N[C@@H]2CCCCC[C@H]2S1 ZINC000041127873 526379016 /nfs/dbraw/zinc/37/90/16/526379016.db2.gz AGTRKEAIPDBKHA-IAGOWNOFSA-N 0 0 415.563 2.431 50 30 HEEARN N#CC1(NC(=O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)CCCCCC1 ZINC000025053469 526434013 /nfs/dbraw/zinc/43/40/13/526434013.db2.gz HGLJEZWWIHLDGD-UHFFFAOYSA-N 0 0 418.563 2.162 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)cc1 ZINC000032759828 526681038 /nfs/dbraw/zinc/68/10/38/526681038.db2.gz SUOBPRHUNVAGLN-UHFFFAOYSA-N 0 0 412.446 2.325 50 30 HEEARN O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000022476665 526858029 /nfs/dbraw/zinc/85/80/29/526858029.db2.gz QROSFJXLJDGEGZ-UHFFFAOYSA-N 0 0 404.344 2.332 50 30 HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 ZINC000000988372 557133328 /nfs/dbraw/zinc/13/33/28/557133328.db2.gz SXEMWSJYCKIFDA-AWEZNQCLSA-N 0 0 416.275 2.411 50 30 HEEARN CCOC(=O)CN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000001163142 557219314 /nfs/dbraw/zinc/21/93/14/557219314.db2.gz HFEYANZCSPBNRM-WCYCAPIHSA-N 0 0 423.421 2.185 50 30 HEEARN CC(O)=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000001258747 557252134 /nfs/dbraw/zinc/25/21/34/557252134.db2.gz LBABPDKZTHPJLP-MRXNPFEDSA-N 0 0 406.847 2.476 50 30 HEEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc21 ZINC000002255879 557331831 /nfs/dbraw/zinc/33/18/31/557331831.db2.gz JSJXZDYLRJZPLA-DHRITJCHSA-N 0 0 403.446 2.210 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 ZINC000010546743 557439396 /nfs/dbraw/zinc/43/93/96/557439396.db2.gz VRMBORBPBCWMLP-KRWDZBQOSA-N 0 0 422.510 2.494 50 30 HEEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000004148763 557520314 /nfs/dbraw/zinc/52/03/14/557520314.db2.gz HPKNHOGSUNXFFK-ZSSDLHNXSA-N 0 0 413.426 2.201 50 30 HEEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005562661 557662150 /nfs/dbraw/zinc/66/21/50/557662150.db2.gz XDJKSGXGDANPPR-SFHVURJKSA-N 0 0 409.398 2.309 50 30 HEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1c(Cl)cccc1Cl ZINC000013687270 558570296 /nfs/dbraw/zinc/57/02/96/558570296.db2.gz POAIFUZSQFEZSJ-YGCJTJKISA-N 0 0 406.316 2.444 50 30 HEEARN COC(=O)Cn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000014248846 558649086 /nfs/dbraw/zinc/64/90/86/558649086.db2.gz MBFVELJXVAHVKZ-RNODOKPDSA-N 0 0 416.503 2.105 50 30 HEEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)c(Br)cc1OC(C)=O ZINC000015015838 558701871 /nfs/dbraw/zinc/70/18/71/558701871.db2.gz WLKKGERSLCHIJC-ACAGNQJTSA-N 0 0 413.249 2.489 50 30 HEEARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccccc1C#N ZINC000011067761 558731528 /nfs/dbraw/zinc/73/15/28/558731528.db2.gz UUGOMPJBDIOBQG-OAHLLOKOSA-N 0 0 405.458 2.192 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000018022457 558829589 /nfs/dbraw/zinc/82/95/89/558829589.db2.gz DKVYUVVXDYMVNF-GOSISDBHSA-N 0 0 400.406 2.329 50 30 HEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1 ZINC000018219671 558833962 /nfs/dbraw/zinc/83/39/62/558833962.db2.gz NSMOHLUDMMFEJU-MRXNPFEDSA-N 0 0 401.422 2.348 50 30 HEEARN CCOc1ccccc1NC(=O)C(=O)NCC1CCN(c2ncccc2C#N)CC1 ZINC000070896856 558836655 /nfs/dbraw/zinc/83/66/55/558836655.db2.gz DGXUYEZLUJUWMW-UHFFFAOYSA-N 0 0 407.474 2.323 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1 ZINC000013692000 558855938 /nfs/dbraw/zinc/85/59/38/558855938.db2.gz AIVUODUNUVFTKO-LJQANCHMSA-N 0 0 420.473 2.297 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1 ZINC000013692001 558855942 /nfs/dbraw/zinc/85/59/42/558855942.db2.gz AIVUODUNUVFTKO-IBGZPJMESA-N 0 0 420.473 2.297 50 30 HEEARN CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCC3)c(O)c2c1 ZINC000004687669 558898434 /nfs/dbraw/zinc/89/84/34/558898434.db2.gz PNTVRTKMVPCHNC-UHFFFAOYSA-N 0 0 416.503 2.125 50 30 HEEARN Cc1ccc(NC(=O)CN(CCC#N)CCN2CCOCC2)c(Br)c1 ZINC000096981447 558987228 /nfs/dbraw/zinc/98/72/28/558987228.db2.gz KHGWNNCVRCHGOL-UHFFFAOYSA-N 0 0 409.328 2.244 50 30 HEEARN CC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C ZINC000023223958 559062307 /nfs/dbraw/zinc/06/23/07/559062307.db2.gz AVKMTRYWFQQJCW-UHFFFAOYSA-N 0 0 401.469 2.401 50 30 HEEARN N#Cc1ccc(CN2CCN(c3nc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 ZINC000024053918 559189287 /nfs/dbraw/zinc/18/92/87/559189287.db2.gz APZYDLWLCBDNRH-UHFFFAOYSA-N 0 0 418.549 2.266 50 30 HEEARN C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)c1ccc2c(c1)CCC2 ZINC000024162003 559274790 /nfs/dbraw/zinc/27/47/90/559274790.db2.gz YLPDBDHSRFREIU-CQSZACIVSA-N 0 0 412.467 2.140 50 30 HEEARN CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000024293869 559282233 /nfs/dbraw/zinc/28/22/33/559282233.db2.gz WKNCORSWQBENOP-UHFFFAOYSA-N 0 0 416.485 2.455 50 30 HEEARN COc1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005191476 559291445 /nfs/dbraw/zinc/29/14/45/559291445.db2.gz ZSDIKMOCOFRZGU-HOCLYGCPSA-N 0 0 407.426 2.490 50 30 HEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000005321362 560568239 /nfs/dbraw/zinc/56/82/39/560568239.db2.gz DDRKGOKEXBUSIS-HFJCDAHVSA-N 0 0 416.524 2.363 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000005322573 560568365 /nfs/dbraw/zinc/56/83/65/560568365.db2.gz MLIRYUCBHVFGJI-WCFDQUBMSA-N 0 0 409.316 2.241 50 30 HEEARN CCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360073 560571652 /nfs/dbraw/zinc/57/16/52/560571652.db2.gz ODAPKQQIWAGEHZ-UHFFFAOYSA-N 0 0 419.283 2.052 50 30 HEEARN COc1ccc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005377392 560574884 /nfs/dbraw/zinc/57/48/84/560574884.db2.gz KKOPDIIOAFGKME-FFCCVRBZSA-N 0 0 412.533 2.351 50 30 HEEARN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1 ZINC000003490912 560595779 /nfs/dbraw/zinc/59/57/79/560595779.db2.gz AQFHQVAUYVAZAJ-IBGZPJMESA-N 0 0 419.503 2.355 50 30 HEEARN C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000005570289 560622706 /nfs/dbraw/zinc/62/27/06/560622706.db2.gz FEPMYEIAAYFEMG-UHFFFAOYSA-N 0 0 408.410 2.433 50 30 HEEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100875481 560761658 /nfs/dbraw/zinc/76/16/58/560761658.db2.gz NQQPDKZDPOJVPN-HNENSFHCSA-N 0 0 415.452 2.389 50 30 HEEARN C#CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041743 560767027 /nfs/dbraw/zinc/76/70/27/560767027.db2.gz UULRUHJYGBFJPB-HNENSFHCSA-N 0 0 415.452 2.389 50 30 HEEARN COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000018107773 560775818 /nfs/dbraw/zinc/77/58/18/560775818.db2.gz TWXQTDCSGUPYIW-SLNYWTKHSA-N 0 0 413.455 2.431 50 30 HEEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314495 560791484 /nfs/dbraw/zinc/79/14/84/560791484.db2.gz OGIDRBSEXLGHBH-LWPKIGSASA-N 0 0 409.316 2.241 50 30 HEEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102707677 560820826 /nfs/dbraw/zinc/82/08/26/560820826.db2.gz VMQNYHXSQAXZTN-HCGQKTLGSA-N 0 0 423.469 2.375 50 30 HEEARN COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102750639 560825484 /nfs/dbraw/zinc/82/54/84/560825484.db2.gz APCBWIOSNCEMBP-LFVOPCPISA-N 0 0 412.490 2.409 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000102877712 560833336 /nfs/dbraw/zinc/83/33/36/560833336.db2.gz TXEXGMVXVPBTBX-HVESIFNPSA-N 0 0 402.472 2.485 50 30 HEEARN N#Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1Cl ZINC000048355302 568441393 /nfs/dbraw/zinc/44/13/93/568441393.db2.gz OGSCVJQHCZWAIM-MRXNPFEDSA-N 0 0 418.906 2.401 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1 ZINC000014925003 568455523 /nfs/dbraw/zinc/45/55/23/568455523.db2.gz WNLPHLDLHSNKSL-UHFFFAOYSA-N 0 0 408.483 2.229 50 30 HEEARN N#CCCN1CCN(C(=O)CN2c3cccnc3Sc3ccccc3C2=O)CC1 ZINC000218190039 568476111 /nfs/dbraw/zinc/47/61/11/568476111.db2.gz KBOJYRAOTIVVHE-UHFFFAOYSA-N 0 0 407.499 2.251 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c([O-])c1 ZINC000020309830 568598539 /nfs/dbraw/zinc/59/85/39/568598539.db2.gz FVLYBZOUFBIIJE-IBGZPJMESA-N 0 0 411.458 2.326 50 30 HEEARN N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)cn1 ZINC000095390716 568603860 /nfs/dbraw/zinc/60/38/60/568603860.db2.gz BCSFPYJSHSXNOF-UHFFFAOYSA-N 0 0 403.486 2.436 50 30 HEEARN C=CCOCCN1C(=O)[C@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000002999411 568612862 /nfs/dbraw/zinc/61/28/62/568612862.db2.gz NFVZHCHTJBYZJN-JVVKFSLBSA-N 0 0 404.422 2.470 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)N3CCSCC3)c2)c(=O)c1C#N ZINC000021354379 568687928 /nfs/dbraw/zinc/68/79/28/568687928.db2.gz UYAIYDHZCKTVHU-UHFFFAOYSA-N 0 0 410.499 2.165 50 30 HEEARN COc1ccc(S(=O)(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000096099644 568690774 /nfs/dbraw/zinc/69/07/74/568690774.db2.gz WXZFRRMCPULBHU-UHFFFAOYSA-N 0 0 420.512 2.194 50 30 HEEARN COC(=O)c1sccc1S(=O)(=O)N1CCC(Oc2ncccc2C#N)CC1 ZINC000096102893 568691417 /nfs/dbraw/zinc/69/14/17/568691417.db2.gz PEQPPQGNFTZNRC-UHFFFAOYSA-N 0 0 407.473 2.033 50 30 HEEARN COCCN=C1Nc2ccccc2CN[C@@]12CCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000096309867 568724048 /nfs/dbraw/zinc/72/40/48/568724048.db2.gz HAZLIPSQLHBXTG-HSZRJFAPSA-N 0 0 418.501 2.408 50 30 biogenic HEEARN N#Cc1c2c(sc1N[C@](O)(c1ccccc1)C13CN4CN(CN(C4)C1)C3)CCC2 ZINC000096592294 568763095 /nfs/dbraw/zinc/76/30/95/568763095.db2.gz UWBJDVFZZMUFFN-QFIPXVFZSA-N 0 0 407.543 2.171 50 30 HEEARN Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1C ZINC000002635954 568792235 /nfs/dbraw/zinc/79/22/35/568792235.db2.gz OMRDCASALPORBP-UHFFFAOYSA-N 0 0 415.471 2.025 50 30 HEEARN CCN(CC)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000005867099 568826958 /nfs/dbraw/zinc/82/69/58/568826958.db2.gz PVYHYSQGVAXJIF-RCCKNPSSSA-N 0 0 400.504 2.310 50 30 HEEARN N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000003222335 568863797 /nfs/dbraw/zinc/86/37/97/568863797.db2.gz VEMPQVZJTPZNIE-UHFFFAOYSA-N 0 0 405.863 2.485 50 30 HEEARN N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003235651 568865439 /nfs/dbraw/zinc/86/54/39/568865439.db2.gz TWZNJILEAWQUTE-UHFFFAOYSA-N 0 0 413.455 2.138 50 30 HEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 ZINC000040024521 568878545 /nfs/dbraw/zinc/87/85/45/568878545.db2.gz IJJAUOUGAAJGEG-IBGZPJMESA-N 0 0 408.483 2.452 50 30 HEEARN COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)Nc1ccccc1C#N ZINC000003355972 568886687 /nfs/dbraw/zinc/88/66/87/568886687.db2.gz QYGSIUCDSHSMLE-UHFFFAOYSA-N 0 0 416.459 2.232 50 30 HEEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003374795 568891085 /nfs/dbraw/zinc/89/10/85/568891085.db2.gz IFMTUWPUTLCZSJ-UHFFFAOYSA-N 0 0 415.471 2.369 50 30 HEEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCC)c1 ZINC000003478079 568908128 /nfs/dbraw/zinc/90/81/28/568908128.db2.gz VJXYBVBLBUNNPI-UHFFFAOYSA-N 0 0 402.472 2.361 50 30 HEEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2 ZINC000019182158 568932574 /nfs/dbraw/zinc/93/25/74/568932574.db2.gz REWVMUAUVMMFHG-UHFFFAOYSA-N 0 0 409.471 2.101 50 30 aggregator HEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1Br ZINC000004279355 568958423 /nfs/dbraw/zinc/95/84/23/568958423.db2.gz OURPFNBWBBPBGV-CQSZACIVSA-N 0 0 416.275 2.411 50 30 HEEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1 ZINC000003959060 568963272 /nfs/dbraw/zinc/96/32/72/568963272.db2.gz UQFWGXFEIQDSSJ-INIZCTEOSA-N 0 0 423.469 2.368 50 30 HEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 ZINC000004197017 568963545 /nfs/dbraw/zinc/96/35/45/568963545.db2.gz LCIHMTANSXKQDP-GOSISDBHSA-N 0 0 407.470 2.037 50 30 HEEARN C=CCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O ZINC000008312907 568989077 /nfs/dbraw/zinc/98/90/77/568989077.db2.gz ATMCYXTWIGWPFI-KRWDZBQOSA-N 0 0 405.410 2.130 50 30 HEEARN C=CCN1C[C@H](C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)CC1=O ZINC000012204281 568993822 /nfs/dbraw/zinc/99/38/22/568993822.db2.gz YYFKULHJBRRMSA-LJQANCHMSA-N 0 0 415.509 2.495 50 30 HEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccccc3C)no2)c1 ZINC000016558700 569005363 /nfs/dbraw/zinc/00/53/63/569005363.db2.gz VHNVWMAIJRIKOA-UHFFFAOYSA-N 0 0 411.439 2.314 50 30 HEEARN C#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21 ZINC000002263627 569007116 /nfs/dbraw/zinc/00/71/16/569007116.db2.gz ACYQNKVGKBZIAB-LDADJPATSA-N 0 0 409.467 2.170 50 30 HEEARN CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)ccc1Cl ZINC000012850016 569010374 /nfs/dbraw/zinc/01/03/74/569010374.db2.gz XEYOGZRTUGHOGY-NSHDSACASA-N 0 0 421.862 2.304 50 30 HEEARN C=CCc1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012873972 569013424 /nfs/dbraw/zinc/01/34/24/569013424.db2.gz VUNWOOUQHKLIOZ-FQEVSTJZSA-N 0 0 416.543 2.161 50 30 HEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000016048035 569028419 /nfs/dbraw/zinc/02/84/19/569028419.db2.gz JCTVREZSGBDFSG-UHFFFAOYSA-N 0 0 421.475 2.076 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000003977990 569060703 /nfs/dbraw/zinc/06/07/03/569060703.db2.gz SYWHXTATXSMDSB-GSLJADNHSA-N 0 0 422.493 2.445 50 30 biogenic,in-man HEEARN C=CCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2cccnc21 ZINC000064579089 569068351 /nfs/dbraw/zinc/06/83/51/569068351.db2.gz XKYUSOPSNOBOJI-UHFFFAOYSA-N 0 0 411.412 2.218 50 30 HEEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1CNC(=O)NC(C)C ZINC000006869869 569160279 /nfs/dbraw/zinc/16/02/79/569160279.db2.gz ORIIRWCUKOROBE-MRXNPFEDSA-N 0 0 406.552 2.371 50 30 HEEARN CN(Cc1ccccc1)C(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000006918107 569181385 /nfs/dbraw/zinc/18/13/85/569181385.db2.gz IOBXQMUYMUMQCT-MSOLQXFVSA-N 0 0 415.540 2.448 50 30 HEEARN Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@@H](C(F)(F)F)C[C@@H]1C1CC1 ZINC000036615276 569206950 /nfs/dbraw/zinc/20/69/50/569206950.db2.gz ABXIADJJHCRYQE-TZMCWYRMSA-N 0 0 414.413 2.278 50 30 HEEARN C=CCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)C2=C)CC1 ZINC000065271883 569215407 /nfs/dbraw/zinc/21/54/07/569215407.db2.gz KPHOBIOTGBEMFF-UHFFFAOYSA-N 0 0 402.520 2.418 50 30 HEEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)N1CCNC1=O ZINC000007456931 569239793 /nfs/dbraw/zinc/23/97/93/569239793.db2.gz AFHSBDTXWPOKKX-AWEZNQCLSA-N 0 0 401.492 2.384 50 30 HEEARN CCc1nnc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c1CC ZINC000170662088 569297384 /nfs/dbraw/zinc/29/73/84/569297384.db2.gz UGKHBOHAMFQACA-NRFANRHFSA-N 0 0 404.518 2.401 50 30 HEEARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1 ZINC000007890520 569315329 /nfs/dbraw/zinc/31/53/29/569315329.db2.gz BZFQARLGOXCDHR-UHFFFAOYSA-N 0 0 401.488 2.284 50 30 HEEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1 ZINC000002274216 569327670 /nfs/dbraw/zinc/32/76/70/569327670.db2.gz NGBVENJXVZRGIZ-INIZCTEOSA-N 0 0 424.505 2.432 50 30 HEEARN CCS(=O)(=O)CCSc1nsc(SCCS(=O)(=O)CC)c1C#N ZINC000002315546 569373267 /nfs/dbraw/zinc/37/32/67/569373267.db2.gz HSOXXPZIAVHRTL-UHFFFAOYSA-N 0 0 414.621 2.068 50 30 HEEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008825082 569390487 /nfs/dbraw/zinc/39/04/87/569390487.db2.gz ZGKQICBSFZUEJX-UHFFFAOYSA-N 0 0 416.415 2.160 50 30 HEEARN Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000012981349 569405776 /nfs/dbraw/zinc/40/57/76/569405776.db2.gz OBWMTQLMIHVIJL-UHFFFAOYSA-N 0 0 406.402 2.378 50 30 HEEARN N#Cc1c2c(c(N3CCOCC3)nc1N1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000019313101 569415801 /nfs/dbraw/zinc/41/58/01/569415801.db2.gz OXJHWJNXLNBXBW-UHFFFAOYSA-N 0 0 419.529 2.185 50 30 HEEARN CCCCn1c2nc(CCC(=O)N(C)[C@@H](C)C#N)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000328596766 569416153 /nfs/dbraw/zinc/41/61/53/569416153.db2.gz ZULHJQKDAPEJOK-AWEZNQCLSA-N 0 0 402.499 2.058 50 30 HEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(=O)oc2c1 ZINC000008764464 571114764 /nfs/dbraw/zinc/11/47/64/571114764.db2.gz LHSOQFFPBMABIS-OAHLLOKOSA-N 0 0 417.483 2.416 50 30 biogenic HEEARN Cc1ccc(C(=O)NCc2ccccc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000071328603 571292670 /nfs/dbraw/zinc/29/26/70/571292670.db2.gz IJEDORAAVBSPRF-ROUUACIJSA-N 0 0 415.540 2.415 50 30 HEEARN C=CCN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1 ZINC000071771718 571300028 /nfs/dbraw/zinc/30/00/28/571300028.db2.gz DPNRRUFSHJXROJ-UHFFFAOYSA-N 0 0 401.536 2.323 50 30 HEEARN CC(=O)[C@](C#N)(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl ZINC000040155620 518222365 /nfs/dbraw/zinc/22/23/65/518222365.db2.gz KQYKTESSYCWANR-MEDUHNTESA-N 0 0 403.287 2.037 50 30 HEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1 ZINC000033271358 518327682 /nfs/dbraw/zinc/32/76/82/518327682.db2.gz ONVXORDEINYWCW-KRWDZBQOSA-N 0 0 413.441 2.413 50 30 HEEARN C#Cc1cccc(N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000030010280 518366737 /nfs/dbraw/zinc/36/67/37/518366737.db2.gz FEGKQUJAHVCGQB-INIZCTEOSA-N 0 0 413.499 2.128 50 30 HEEARN C=CCNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000022636477 518914309 /nfs/dbraw/zinc/91/43/09/518914309.db2.gz DUECSHSJYIUGLW-ABAIWWIYSA-N 0 0 411.842 2.237 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000032655071 518972083 /nfs/dbraw/zinc/97/20/83/518972083.db2.gz WNLVKSIRMGJJIW-INIZCTEOSA-N 0 0 413.430 2.031 50 30 HEEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OC(F)F)cc1 ZINC000015230826 518972235 /nfs/dbraw/zinc/97/22/35/518972235.db2.gz HHZLEXGIQMWAAA-CYBMUJFWSA-N 0 0 405.357 2.225 50 30 HEEARN C=CCOC(=O)c1sc2[nH]c(CN(CC(C)C)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207343 518978568 /nfs/dbraw/zinc/97/85/68/518978568.db2.gz GTHIREOOIALRNJ-CQSZACIVSA-N 0 0 423.535 2.101 50 30 HEEARN C=CCS(=O)(=O)NCc1cccnc1N1CCN(c2ccccc2OC)CC1 ZINC000055090398 519075208 /nfs/dbraw/zinc/07/52/08/519075208.db2.gz GRAHFHBOCDIFFH-UHFFFAOYSA-N 0 0 402.520 2.022 50 30 HEEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccccn3)C2=O)c(OC)c1 ZINC000058226084 519139279 /nfs/dbraw/zinc/13/92/79/519139279.db2.gz WLEUXLMWGOXPRQ-KSFYIVLOSA-N 0 0 411.458 2.026 50 30 HEEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)cc(OC)c3)no2)c1=O ZINC000038652777 519161647 /nfs/dbraw/zinc/16/16/47/519161647.db2.gz YXRQVNOKSHLGRY-UHFFFAOYSA-N 0 0 420.425 2.465 50 30 HEEARN C=CCn1c(C)cc(C(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1C ZINC000024971369 519168900 /nfs/dbraw/zinc/16/89/00/519168900.db2.gz CLVJSJJNMNDSOX-QHCPKHFHSA-N 0 0 423.513 2.458 50 30 HEEARN C=CCn1c2ccccc2n(CC(=O)NCc2ccc(OC(C)C)cc2)c(=O)c1=O ZINC000033268768 519264674 /nfs/dbraw/zinc/26/46/74/519264674.db2.gz CUMYXWHGWRLKQK-UHFFFAOYSA-N 0 0 407.470 2.453 50 30 HEEARN C=CCn1c2ccccc2n(CCC(=O)N2CCN(c3ccccc3)CC2)c(=O)c1=O ZINC000033272431 519264721 /nfs/dbraw/zinc/26/47/21/519264721.db2.gz PPWOCJQQEAIROO-UHFFFAOYSA-N 0 0 418.497 2.088 50 30 HEEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C ZINC000256547599 519755386 /nfs/dbraw/zinc/75/53/86/519755386.db2.gz DBNHODAAFAHQNY-USJUVAGOSA-N 0 0 400.471 2.289 50 30 HEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C ZINC000257357144 519755432 /nfs/dbraw/zinc/75/54/32/519755432.db2.gz MHKSVJLDCGZOIC-SMZOPBAZSA-N 0 0 402.487 2.273 50 30 HEEARN CCOC(=O)CN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000016184307 520781651 /nfs/dbraw/zinc/78/16/51/520781651.db2.gz HFEYANZCSPBNRM-LSYMRDCYSA-N 0 0 423.421 2.185 50 30 HEEARN CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(CC#N)c2)c(=O)[nH]c1=O ZINC000040129116 521370728 /nfs/dbraw/zinc/37/07/28/521370728.db2.gz DZCQWPKANXDGQL-UHFFFAOYSA-N 0 0 421.457 2.425 50 30 HEEARN COc1ccc(C)cc1CN(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000024325730 523808646 /nfs/dbraw/zinc/80/86/46/523808646.db2.gz UHUPGKBVLOZFLM-UHFFFAOYSA-N 0 0 401.488 2.468 50 30 HEEARN COCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(-c1cccc(OC)c1)c2=O ZINC000033077778 523927302 /nfs/dbraw/zinc/92/73/02/523927302.db2.gz KBACXHJYGOKQCS-UHFFFAOYSA-N 0 0 424.482 2.386 50 30 HEEARN Cc1cccc(C)c1NC(=O)CN1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000032721119 524274911 /nfs/dbraw/zinc/27/49/11/524274911.db2.gz DYOKXRNJZYSQJL-OAQYLSRUSA-N 0 0 422.529 2.171 50 30 HEEARN CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC#Cc1ccccc1 ZINC000032899007 525555972 /nfs/dbraw/zinc/55/59/72/525555972.db2.gz OHTRMJQBTCOXCS-GOSISDBHSA-N 0 0 420.531 2.394 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)c3ccc(C(F)(F)F)cc3)CC2)o1 ZINC000032810052 526631725 /nfs/dbraw/zinc/63/17/25/526631725.db2.gz JWNFUADOINIGQV-UHFFFAOYSA-N 0 0 422.363 2.379 50 30 HEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(C)n3-c3ccccc3)CC2)o1 ZINC000031917231 526633570 /nfs/dbraw/zinc/63/35/70/526633570.db2.gz ATORZFWSVWQHHG-UHFFFAOYSA-N 0 0 423.502 2.185 50 30 HEEARN N#Cc1ccc(N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)nc1 ZINC000032873876 526643311 /nfs/dbraw/zinc/64/33/11/526643311.db2.gz YUZOFPSDDYCHAS-UHFFFAOYSA-N 0 0 404.426 2.009 50 30 HEEARN N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccccc2F)CC1 ZINC000043944030 526742005 /nfs/dbraw/zinc/74/20/05/526742005.db2.gz UMOSUUUYPSLURO-UHFFFAOYSA-N 0 0 408.433 2.304 50 30 HEEARN CC(O)=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000001258740 557252124 /nfs/dbraw/zinc/25/21/24/557252124.db2.gz LBABPDKZTHPJLP-INIZCTEOSA-N 0 0 406.847 2.476 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000005043448 557628904 /nfs/dbraw/zinc/62/89/04/557628904.db2.gz CRUSJXXNHPQOCT-GOSISDBHSA-N 0 0 413.499 2.444 50 30 HEEARN CCCCCCn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000006149669 557692101 /nfs/dbraw/zinc/69/21/01/557692101.db2.gz OJNZODOKCRRGCR-UDWIEESQSA-N 0 0 413.438 2.358 50 30 HEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC ZINC000009313150 557836426 /nfs/dbraw/zinc/83/64/26/557836426.db2.gz BCSBRPFNYIXNED-HXUWFJFHSA-N 0 0 424.453 2.418 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019884885 558301931 /nfs/dbraw/zinc/30/19/31/558301931.db2.gz ZUPXBUCGWQUSOW-IBGZPJMESA-N 0 0 412.442 2.199 50 30 HEEARN CC(=O)ONC(=N)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1 ZINC000019924678 558307661 /nfs/dbraw/zinc/30/76/61/558307661.db2.gz TWGQULCZSBXUNI-UHFFFAOYSA-N 0 0 408.384 2.005 50 30 HEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)c(C)s1 ZINC000019932365 558310716 /nfs/dbraw/zinc/31/07/16/558310716.db2.gz NDQKTKCDTSCYSB-GOSISDBHSA-N 0 0 418.515 2.353 50 30 HEEARN Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)c1C ZINC000072292292 558735577 /nfs/dbraw/zinc/73/55/77/558735577.db2.gz ASGRZYKIQFUCQF-UHFFFAOYSA-N 0 0 413.459 2.456 50 30 HEEARN N#CCCN(CCO)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000072309011 558771911 /nfs/dbraw/zinc/77/19/11/558771911.db2.gz UBINCRZYMGOQNL-UHFFFAOYSA-N 0 0 406.530 2.128 50 30 HEEARN N#CCn1c(CN2CCCC[C@H]2C(N)=O)nc2scc(-c3ccccc3)c2c1=O ZINC000058135551 558901040 /nfs/dbraw/zinc/90/10/40/558901040.db2.gz JQYHEKGLHTYTBW-INIZCTEOSA-N 0 0 407.499 2.488 50 30 HEEARN C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000071788213 558911978 /nfs/dbraw/zinc/91/19/78/558911978.db2.gz AKQWPEOOTKFCGI-DYVFJYSZSA-N 0 0 406.435 2.092 50 30 HEEARN Cc1cc(Br)ccc1NC(=O)CN(CCC#N)CCN1CCOCC1 ZINC000096971759 558987053 /nfs/dbraw/zinc/98/70/53/558987053.db2.gz IMXKOANMYMYSEZ-UHFFFAOYSA-N 0 0 409.328 2.244 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCc3c(=O)[nH]c(-c4ccc(F)cc4)nc3C2)cc1 ZINC000097125723 558996003 /nfs/dbraw/zinc/99/60/03/558996003.db2.gz PJTVHGKCADCAGR-UHFFFAOYSA-N 0 0 410.430 2.195 50 30 HEEARN Cc1nn(-c2ncccn2)c(NS(=O)(=O)c2cccc(C#N)c2)c1Br ZINC000097162349 558998139 /nfs/dbraw/zinc/99/81/39/558998139.db2.gz HYAIGASXHUMAGK-UHFFFAOYSA-N 0 0 419.264 2.406 50 30 HEEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000004772156 559057418 /nfs/dbraw/zinc/05/74/18/559057418.db2.gz QCTFIXFBDUJKOL-LXGFNABISA-N 0 0 413.861 2.077 50 30 HEEARN COc1ccc(-c2csc(C3=C(N)N(CCCN4CCOCC4)CC3=O)n2)cc1 ZINC000095405722 559081055 /nfs/dbraw/zinc/08/10/55/559081055.db2.gz XQDCIXSFCCSOHI-UHFFFAOYSA-N 0 0 414.531 2.053 50 30 HEEARN COc1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000011554893 559101662 /nfs/dbraw/zinc/10/16/62/559101662.db2.gz CBGHXKZKNGULAF-UHFFFAOYSA-N 0 0 400.460 2.105 50 30 HEEARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000014186222 559155002 /nfs/dbraw/zinc/15/50/02/559155002.db2.gz GFODCOAMQKWFGE-CABCVRRESA-N 0 0 415.471 2.104 50 30 HEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cc(Cl)ccc2OC)n(C)c1=O ZINC000004945159 559213933 /nfs/dbraw/zinc/21/39/33/559213933.db2.gz ZPUBCBWTOFKSNB-UHFFFAOYSA-N 0 0 401.854 2.287 50 30 HEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1 ZINC000005045395 559236415 /nfs/dbraw/zinc/23/64/15/559236415.db2.gz HLBIGFNDTZVHOL-FQEVSTJZSA-N 0 0 423.469 2.001 50 30 HEEARN C#CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CC(C)(C)C1 ZINC000005117126 559247343 /nfs/dbraw/zinc/24/73/43/559247343.db2.gz MOUOENCRJFSTGP-XMMPIXPASA-N 0 0 420.465 2.311 50 30 HEEARN C/C(Cl)=C\Cn1c(N=NCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005156837 559261575 /nfs/dbraw/zinc/26/15/75/559261575.db2.gz AWUOUWUWTYWTGM-WRNZLZEGSA-N 0 0 404.833 2.161 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005305604 560563457 /nfs/dbraw/zinc/56/34/57/560563457.db2.gz OGIDRBSEXLGHBH-PDXPXHEVSA-N 0 0 409.316 2.241 50 30 HEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000005307800 560563638 /nfs/dbraw/zinc/56/36/38/560563638.db2.gz VKNBCNVQIYOKIY-BAPHUIKESA-N 0 0 418.924 2.369 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005323574 560564835 /nfs/dbraw/zinc/56/48/35/560564835.db2.gz KLPLRHOHCVEVGV-AMHNQIPVSA-N 0 0 409.316 2.241 50 30 HEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000206605622 560585072 /nfs/dbraw/zinc/58/50/72/560585072.db2.gz HTTAZGIRJDKTQL-UHFFFAOYSA-N 0 0 405.911 2.338 50 30 HEEARN CCOc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1F ZINC000206605928 560585077 /nfs/dbraw/zinc/58/50/77/560585077.db2.gz JWHBKLKXKLLIFL-UHFFFAOYSA-N 0 0 419.482 2.081 50 30 HEEARN COc1cc(C(=O)OCc2ccc(C#N)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000005325671 560625863 /nfs/dbraw/zinc/62/58/63/560625863.db2.gz JRXUBWKMOPIMKR-UHFFFAOYSA-N 0 0 410.426 2.161 50 30 HEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(Cl)c1 ZINC000100875513 560761659 /nfs/dbraw/zinc/76/16/59/560761659.db2.gz IATOOERLOIAPJL-JZJYNLBNSA-N 0 0 405.888 2.378 50 30 HEEARN O=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1 ZINC000005692324 560786188 /nfs/dbraw/zinc/78/61/88/560786188.db2.gz XCYZLKKVHYGMJR-UHFFFAOYSA-N 0 0 408.549 2.170 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1 ZINC000102707813 560820760 /nfs/dbraw/zinc/82/07/60/560820760.db2.gz XFYWVAIIRSHTMB-NMJVSLPBSA-N 0 0 419.480 2.063 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102711665 560822933 /nfs/dbraw/zinc/82/29/33/560822933.db2.gz BGDCXYQVUYTCBG-JBCNATCCSA-N 0 0 422.481 2.449 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1 ZINC000102753317 560825793 /nfs/dbraw/zinc/82/57/93/560825793.db2.gz ZEPUOTRWAHUCCI-LFVOPCPISA-N 0 0 420.473 2.140 50 30 HEEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000102858491 560831116 /nfs/dbraw/zinc/83/11/16/560831116.db2.gz MEHHZVOUEKKEBV-HVESIFNPSA-N 0 0 403.818 2.468 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102925782 560834368 /nfs/dbraw/zinc/83/43/68/560834368.db2.gz YHBQKKQLWCSSDL-GHNGSUTGSA-N 0 0 413.499 2.287 50 30 HEEARN COc1ccc(NC(C)=C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104208684 560849767 /nfs/dbraw/zinc/84/97/67/560849767.db2.gz RGFGIKCGKNMGPN-CWDSQJGSSA-N 0 0 411.414 2.434 50 30 HEEARN C=CCn1c(C)nnc1SCC(=O)NCC(=O)Nc1ccccc1Br ZINC000018405949 560880421 /nfs/dbraw/zinc/88/04/21/560880421.db2.gz FLKCFFDFVQMFEJ-UHFFFAOYSA-N 0 0 424.324 2.382 50 30 HEEARN C=CCn1c(C)nnc1SCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012055838 560888063 /nfs/dbraw/zinc/88/80/63/560888063.db2.gz CEMPYIHDVNZTAJ-UHFFFAOYSA-N 0 0 402.480 2.122 50 30 HEEARN NS(=O)(=O)c1ccc2[nH]c(=NC=C3C(=O)Oc4ccccc4C3=O)sc2c1 ZINC000044827562 560897529 /nfs/dbraw/zinc/89/75/29/560897529.db2.gz GLSAAZCQGQLQTH-DHZHZOJOSA-N 0 0 401.425 2.041 50 30 HEEARN COc1ccc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)cc1OC ZINC000046134979 568429976 /nfs/dbraw/zinc/42/99/76/568429976.db2.gz VTUIIKHZVPPJBX-UHFFFAOYSA-N 0 0 412.490 2.234 50 30 HEEARN COC(=O)C[C@@H](c1ccncc1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000604406392 568490843 /nfs/dbraw/zinc/49/08/43/568490843.db2.gz WDRPUHPOYABZIC-CQUHBBLWSA-N 0 0 410.426 2.231 50 30 HEEARN COc1ccc(Nc2nc(N=NCc3cccnc3)nc(N3CCOCC3)n2)cc1 ZINC000020074384 568587673 /nfs/dbraw/zinc/58/76/73/568587673.db2.gz MHOZHYTTXLAKCC-HYARGMPZSA-N 0 0 406.450 2.301 50 30 HEEARN C#CCN(c1nccs1)S(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1 ZINC000095448010 568612481 /nfs/dbraw/zinc/61/24/81/568612481.db2.gz GOGCSJHDSADCAD-UHFFFAOYSA-N 0 0 417.509 2.262 50 30 HEEARN N#Cc1c2c(sc1NC(=O)COC(=O)CNC(=O)c1ccco1)CCCCC2 ZINC000020790792 568643848 /nfs/dbraw/zinc/64/38/48/568643848.db2.gz NGVMZLDCPAHKCV-UHFFFAOYSA-N 0 0 401.444 2.393 50 30 HEEARN CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1 ZINC000096318826 568723767 /nfs/dbraw/zinc/72/37/67/568723767.db2.gz SMOOKBJHIPJQPG-UHFFFAOYSA-N 0 0 419.533 2.345 50 30 HEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1S(=O)(=O)N(C)C ZINC000021634583 568725230 /nfs/dbraw/zinc/72/52/30/568725230.db2.gz XWRDVCJXNYWTLX-UHFFFAOYSA-N 0 0 412.471 2.431 50 30 HEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000002486344 568775180 /nfs/dbraw/zinc/77/51/80/568775180.db2.gz UVAZNMHGXJBZOV-QGZVFWFLSA-N 0 0 419.397 2.381 50 30 HEEARN CCN(CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000082055746 568819095 /nfs/dbraw/zinc/81/90/95/568819095.db2.gz OIYWTJJKOONBGR-CYBMUJFWSA-N 0 0 417.915 2.402 50 30 HEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O ZINC000012559564 568857182 /nfs/dbraw/zinc/85/71/82/568857182.db2.gz DJTUZVQALPVIGK-CQSZACIVSA-N 0 0 404.883 2.069 50 30 HEEARN COC(=O)c1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000004046532 568880189 /nfs/dbraw/zinc/88/01/89/568880189.db2.gz XFHFMFCBAITELQ-DGPKFNOPSA-N 0 0 416.437 2.084 50 30 biogenic HEEARN C#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)CC1 ZINC000058055490 568881221 /nfs/dbraw/zinc/88/12/21/568881221.db2.gz GNIHNFIQFUDWML-OALUTQOASA-N 0 0 417.575 2.134 50 30 HEEARN Cc1cc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n2c3ccccc3nc2c1C#N ZINC000003363020 568888520 /nfs/dbraw/zinc/88/85/20/568888520.db2.gz OFAZUKOZAAAVHJ-CYBMUJFWSA-N 0 0 414.512 2.063 50 30 HEEARN C=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217673890 568904875 /nfs/dbraw/zinc/90/48/75/568904875.db2.gz PYFGXPZXONCDPE-FQEVSTJZSA-N 0 0 407.426 2.121 50 30 biogenic HEEARN Cn1nc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c2ccccc2c1=O ZINC000003549060 568914485 /nfs/dbraw/zinc/91/44/85/568914485.db2.gz SRFGAXNFTTWKMP-UHFFFAOYSA-N 0 0 408.389 2.176 50 30 HEEARN N#Cc1ccc(C(=O)NCC(=O)NCc2cccc(NC(=O)c3ccco3)c2)cc1 ZINC000058378251 568914663 /nfs/dbraw/zinc/91/46/63/568914663.db2.gz FDKPRUSCQVRRJO-UHFFFAOYSA-N 0 0 402.410 2.450 50 30 HEEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000012734818 568923650 /nfs/dbraw/zinc/92/36/50/568923650.db2.gz NYQXYFMRYFIMCR-HXUWFJFHSA-N 0 0 423.517 2.466 50 30 HEEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)c1=O ZINC000031458121 568926535 /nfs/dbraw/zinc/92/65/35/568926535.db2.gz MNLMEOKNDUXEJE-LJQANCHMSA-N 0 0 424.457 2.323 50 30 HEEARN C=CCn1c(C)cn2c3c(nc21)n(C)c(=O)n(Cc1c(F)cccc1Cl)c3=O ZINC000004251029 568955055 /nfs/dbraw/zinc/95/50/55/568955055.db2.gz WWNFHQWLRQYNIT-UHFFFAOYSA-N 0 0 401.829 2.485 50 30 HEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1 ZINC000004112294 568963384 /nfs/dbraw/zinc/96/33/84/568963384.db2.gz IZDNXDAXVMPTPX-OAHLLOKOSA-N 0 0 411.433 2.498 50 30 HEEARN C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000004995300 568964606 /nfs/dbraw/zinc/96/46/06/568964606.db2.gz OCUBOBPQLXODTG-UHFFFAOYSA-N 0 0 419.459 2.409 50 30 HEEARN N#Cc1c2c(sc1NC(=O)COC(=O)Cc1n[nH]c(=O)c3ccccc13)CCC2 ZINC000008013431 568968585 /nfs/dbraw/zinc/96/85/85/568968585.db2.gz UQXGWJZRMGPLHM-UHFFFAOYSA-N 0 0 408.439 2.069 50 30 HEEARN C=CCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCc2ccccc2)cc1 ZINC000008073583 568976168 /nfs/dbraw/zinc/97/61/68/568976168.db2.gz NWAFZKVHECBRME-HXUWFJFHSA-N 0 0 408.454 2.326 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1 ZINC000008303272 568988301 /nfs/dbraw/zinc/98/83/01/568988301.db2.gz SOGZPOHUELTLAS-UHFFFAOYSA-N 0 0 401.513 2.255 50 30 HEEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)c1C#N ZINC000008313300 568989300 /nfs/dbraw/zinc/98/93/00/568989300.db2.gz MEZKFYHCJOHLGL-HNNXBMFYSA-N 0 0 420.560 2.144 50 30 HEEARN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1nc(C)cs1)C2 ZINC000014750889 569003552 /nfs/dbraw/zinc/00/35/52/569003552.db2.gz RKGOLHYLVIIQTA-MRXNPFEDSA-N 0 0 415.563 2.296 50 30 HEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1 ZINC000006124786 569009876 /nfs/dbraw/zinc/00/98/76/569009876.db2.gz VGBDRRYDIFRDKF-BFUOFWGJSA-N 0 0 409.483 2.484 50 30 HEEARN N#Cc1ccccc1CS(=O)(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 ZINC000012848468 569010302 /nfs/dbraw/zinc/01/03/02/569010302.db2.gz UGFCHEDEHZYUSV-INIZCTEOSA-N 0 0 410.542 2.139 50 30 HEEARN COc1c([N+](=O)[O-])cc(NC(C)=O)cc1S(=O)(=O)OCCOc1ccccc1 ZINC000002165878 569012674 /nfs/dbraw/zinc/01/26/74/569012674.db2.gz XNFDDNYAXWDBIT-UHFFFAOYSA-N 0 0 410.404 2.346 50 30 HEEARN C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C ZINC000008725106 569031984 /nfs/dbraw/zinc/03/19/84/569031984.db2.gz DSQSMRZDDQDFTI-DHZHZOJOSA-N 0 0 404.474 2.382 50 30 HEEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000035355410 569033543 /nfs/dbraw/zinc/03/35/43/569033543.db2.gz FDDDVCFGRZEEQC-KRWDZBQOSA-N 0 0 412.515 2.033 50 30 HEEARN CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2ccccc2C#N)CC1 ZINC000035436168 569037055 /nfs/dbraw/zinc/03/70/55/569037055.db2.gz HJOLRJFPDSXDSL-UHFFFAOYSA-N 0 0 406.486 2.282 50 30 HEEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000090730834 569048922 /nfs/dbraw/zinc/04/89/22/569048922.db2.gz LVVSAZCYBIZIRU-HNNXBMFYSA-N 0 0 410.401 2.106 50 30 HEEARN CCOc1cc(/C=N/N=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)ccc1O ZINC000252320763 569057869 /nfs/dbraw/zinc/05/78/69/569057869.db2.gz QAMNBWPOEMXUQF-XQGGQLNKSA-N 0 0 405.502 2.420 50 30 HEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000006654424 569082874 /nfs/dbraw/zinc/08/28/74/569082874.db2.gz IRFKHPNUYXTPHU-UHFFFAOYSA-N 0 0 403.891 2.287 50 30 HEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000006659986 569084072 /nfs/dbraw/zinc/08/40/72/569084072.db2.gz GMOSTIOZGWZRLK-AMHNQIPVSA-N 0 0 409.316 2.241 50 30 HEEARN Cc1nc(Cn2c3ccc(S(=O)(=O)Nc4cccc(C#N)c4)cc3oc2=O)no1 ZINC000064946855 569128565 /nfs/dbraw/zinc/12/85/65/569128565.db2.gz NHSLFDNZRJRKAW-UHFFFAOYSA-N 0 0 411.399 2.007 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccncc1 ZINC000006813952 569137260 /nfs/dbraw/zinc/13/72/60/569137260.db2.gz UZVIOGAUXFJLJS-NHFXJNLRSA-N 0 0 407.470 2.226 50 30 HEEARN C[C@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CC(=O)Nc2cccc(C#N)c2)n1 ZINC000065076687 569169906 /nfs/dbraw/zinc/16/99/06/569169906.db2.gz UYEPMWWIONRCAH-HNNXBMFYSA-N 0 0 413.437 2.345 50 30 HEEARN CCCc1cc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2nnc(CC)n21 ZINC000065312046 569221146 /nfs/dbraw/zinc/22/11/46/569221146.db2.gz DPRVYRXRGPZGLM-UHFFFAOYSA-N 0 0 403.490 2.473 50 30 HEEARN COc1ccc2cc(CN(C)C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)ccc2c1 ZINC000007534852 569246651 /nfs/dbraw/zinc/24/66/51/569246651.db2.gz HMNMPURNHUEWJT-UHFFFAOYSA-N 0 0 406.398 2.449 50 30 HEEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)sc2C1 ZINC000017090820 569274117 /nfs/dbraw/zinc/27/41/17/569274117.db2.gz OXEBWASXVGDIDB-YOEHRIQHSA-N 0 0 416.547 2.006 50 30 HEEARN COc1cc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)ccc1O ZINC000002151667 569289997 /nfs/dbraw/zinc/28/99/97/569289997.db2.gz QAPFCSBTBKGCFB-ZICLHRSZSA-N 0 0 404.426 2.012 50 30 biogenic HEEARN N#Cc1ccc(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 ZINC000007671651 569300171 /nfs/dbraw/zinc/30/01/71/569300171.db2.gz BTPWHWZWCJXOLC-GOSISDBHSA-N 0 0 418.453 2.381 50 30 HEEARN CNC(=O)N1CCN(C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)CC1 ZINC000253415775 569367182 /nfs/dbraw/zinc/36/71/82/569367182.db2.gz IREFKOVQWDATSV-UHFFFAOYSA-N 0 0 420.469 2.362 50 30 HEEARN Cc1ccc(S(=O)(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000002367554 569388181 /nfs/dbraw/zinc/38/81/81/569388181.db2.gz BJMCKSHLXFWKSB-UHFFFAOYSA-N 0 0 406.471 2.325 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 ZINC000008738460 571110431 /nfs/dbraw/zinc/11/04/31/571110431.db2.gz UILNHCLMQBDMRD-HVESIFNPSA-N 0 0 402.472 2.485 50 30 HEEARN Cc1nn(C)c2ncc(C(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)cc12 ZINC000040080512 571155533 /nfs/dbraw/zinc/15/55/33/571155533.db2.gz SQYWUIOZMIQNQC-UHFFFAOYSA-N 0 0 417.429 2.359 50 30 HEEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)CC1 ZINC000040154088 571201519 /nfs/dbraw/zinc/20/15/19/571201519.db2.gz KAGXGHFWLFBUNB-UHFFFAOYSA-N 0 0 411.428 2.347 50 30 HEEARN Cc1oc(C(=O)NCCNc2cccc(F)c2C#N)cc1S(=O)(=O)N1CCCC1 ZINC000040154784 571202237 /nfs/dbraw/zinc/20/22/37/571202237.db2.gz DJMKODRHBRQFDI-UHFFFAOYSA-N 0 0 420.466 2.225 50 30 HEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)C1CC1 ZINC000008995188 571208585 /nfs/dbraw/zinc/20/85/85/571208585.db2.gz HLXYXWUBZSTMIV-TWWIOWFMSA-N 0 0 415.334 2.461 50 30 HEEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1n[nH]c2c1CCC2 ZINC000009009239 571210095 /nfs/dbraw/zinc/21/00/95/571210095.db2.gz XUZGIJOJIPNNBW-DJKKODMXSA-N 0 0 400.464 2.354 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc2c(c1)OCO2 ZINC000009423103 571257434 /nfs/dbraw/zinc/25/74/34/571257434.db2.gz OYZZENQCBVPDKY-UCPXIFCCSA-N 0 0 416.480 2.331 50 30 HEEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@@H]1CCS(=O)(=O)C1 ZINC000009486794 571262355 /nfs/dbraw/zinc/26/23/55/571262355.db2.gz FXJFGDNJZLEMJS-GFCCVEGCSA-N 0 0 409.920 2.163 50 30 HEEARN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2I)c1=O ZINC000009637368 571275183 /nfs/dbraw/zinc/27/51/83/571275183.db2.gz RHFXRAAJJPJVMM-QGMBQPNBSA-N 0 0 422.230 2.070 50 30 HEEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Nc1ccc(F)cc1 ZINC000009860438 571288679 /nfs/dbraw/zinc/28/86/79/571288679.db2.gz LTUBKZYAUCCYGZ-IRXDYDNUSA-N 0 0 419.503 2.496 50 30 HEEARN Cc1ccc(C(=O)NCc2ccccc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000071328604 571292669 /nfs/dbraw/zinc/29/26/69/571292669.db2.gz IJEDORAAVBSPRF-QZTJIDSGSA-N 0 0 415.540 2.415 50 30 HEEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)N3CCCC3)CC1)CCC2 ZINC000006760793 132315092 /nfs/dbraw/zinc/31/50/92/132315092.db2.gz MPIOTNHXNQUXTI-UHFFFAOYSA-N 0 0 405.502 2.446 50 30 HEEARN C=C(C)CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000036370521 518605368 /nfs/dbraw/zinc/60/53/68/518605368.db2.gz RYUHJRDIFUIRCS-UHFFFAOYSA-N 0 0 410.495 2.344 50 30 HEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O ZINC000008887952 518762139 /nfs/dbraw/zinc/76/21/39/518762139.db2.gz CKOWUGYTWQNBKA-GOSISDBHSA-N 0 0 406.280 2.417 50 30 HEEARN C=CCNC(=O)CN1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1Cl)NC(=O)N2CC ZINC000034793306 518887596 /nfs/dbraw/zinc/88/75/96/518887596.db2.gz ABWWWCWLBSPNJY-QGZVFWFLSA-N 0 0 423.300 2.478 50 30 HEEARN C=CCNC(=O)c1cccnc1-c1cnn(CC(=O)Nc2nn(C)c3ccccc23)c1 ZINC000055243702 518942955 /nfs/dbraw/zinc/94/29/55/518942955.db2.gz JKWXQALQYKBKTG-UHFFFAOYSA-N 0 0 415.457 2.386 50 30 HEEARN C=CCOC[C@@H](O)CN(CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036208016 518987052 /nfs/dbraw/zinc/98/70/52/518987052.db2.gz KZBYTGROMBBHFP-CABCVRRESA-N 0 0 421.563 2.121 50 30 HEEARN C=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2cccc(Cl)c2)c1=O ZINC000037559201 519158674 /nfs/dbraw/zinc/15/86/74/519158674.db2.gz KRJSQVNPWCQYKY-GFCCVEGCSA-N 0 0 402.838 2.312 50 30 HEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000015019175 519180581 /nfs/dbraw/zinc/18/05/81/519180581.db2.gz XDOCVHNVGQRGHG-UHFFFAOYSA-N 0 0 417.535 2.344 50 30 HEEARN C=CCn1c(SCC(=O)NCCCOC)nnc1[C@H]1COc2ccccc2O1 ZINC000020972691 519206188 /nfs/dbraw/zinc/20/61/88/519206188.db2.gz WXXPFRCDLDSSRU-MRXNPFEDSA-N 0 0 404.492 2.221 50 30 HEEARN COC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000902669 522166690 /nfs/dbraw/zinc/16/66/90/522166690.db2.gz QUNJVLSEWUVDNQ-OAHLLOKOSA-N 0 0 415.405 2.025 50 30 biogenic HEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000032575673 523179853 /nfs/dbraw/zinc/17/98/53/523179853.db2.gz GJFAOJQEOYUVQJ-MTJSOVHGSA-N 0 0 416.459 2.415 50 30 HEEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2c(C)noc2C)CC1 ZINC000032911792 523478062 /nfs/dbraw/zinc/47/80/62/523478062.db2.gz JYLSMOXKCGSQLR-INIZCTEOSA-N 0 0 420.473 2.337 50 30 HEEARN COc1ccc(C(=O)NCCC(=O)ONC(=N)c2ccc(Cl)cc2)cc1OC ZINC000035671992 523692022 /nfs/dbraw/zinc/69/20/22/523692022.db2.gz PNLBFIMEKIIAJU-UHFFFAOYSA-N 0 0 405.838 2.341 50 30 HEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000013135615 523943721 /nfs/dbraw/zinc/94/37/21/523943721.db2.gz SPTLSWGCVONJKD-CMQBPOAVSA-N 0 0 410.561 2.381 50 30 HEEARN Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000032721120 524275084 /nfs/dbraw/zinc/27/50/84/524275084.db2.gz DYOKXRNJZYSQJL-NRFANRHFSA-N 0 0 422.529 2.171 50 30 HEEARN C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000042178518 525333041 /nfs/dbraw/zinc/33/30/41/525333041.db2.gz OQTIUSYPHRNISY-QGZVFWFLSA-N 0 0 408.380 2.425 50 30 HEEARN C[C@@H](NC(=O)c1cccs1)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000032827953 525359787 /nfs/dbraw/zinc/35/97/87/525359787.db2.gz WHDZFFOJDCBJQL-CQSZACIVSA-N 0 0 422.514 2.255 50 30 HEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000006786750 525382741 /nfs/dbraw/zinc/38/27/41/525382741.db2.gz AUFHGJNRHIOYET-WOOAAIBNSA-N 0 0 412.442 2.042 50 30 HEEARN Cc1ccc(S(=O)(=O)N=C(N)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 ZINC000020857223 525482322 /nfs/dbraw/zinc/48/23/22/525482322.db2.gz FYMOTDAFTMWXFK-UHFFFAOYSA-N 0 0 417.491 2.037 50 30 HEEARN CSCC[C@H](C(=O)ONC(=N)c1cccs1)N1C(=O)c2ccccc2C1=O ZINC000253411479 525559162 /nfs/dbraw/zinc/55/91/62/525559162.db2.gz OQOVMMNXWANFQB-CYBMUJFWSA-N 0 0 403.485 2.330 50 30 HEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000019138811 526025571 /nfs/dbraw/zinc/02/55/71/526025571.db2.gz CBAHBNDGYYARGB-HXUWFJFHSA-N 0 0 407.470 2.301 50 30 HEEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N ZINC000027254269 526457397 /nfs/dbraw/zinc/45/73/97/526457397.db2.gz GMXYSFLLSVTNIN-UHFFFAOYSA-N 0 0 400.439 2.426 50 30 HEEARN N#Cc1c(SCC(=O)NC[C@H]2CCCO2)nc(N2CCOCC2)c2c1CCCC2 ZINC000020573001 526529535 /nfs/dbraw/zinc/52/95/35/526529535.db2.gz AZVWAHPYHZEQGS-OAHLLOKOSA-N 0 0 416.547 2.056 50 30 HEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)s1 ZINC000102486205 526688592 /nfs/dbraw/zinc/68/85/92/526688592.db2.gz QXWZLAFTBKNSJP-IBOXJLQUSA-N 0 0 417.487 2.107 50 30 HEEARN O=C(COCC(F)(F)F)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000040129553 526927291 /nfs/dbraw/zinc/92/72/91/526927291.db2.gz AWOJBTRGMHRLNR-UHFFFAOYSA-N 0 0 407.414 2.455 50 30 HEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018179729 527020126 /nfs/dbraw/zinc/02/01/26/527020126.db2.gz WPKSMFVZECHGQB-AWEZNQCLSA-N 0 0 402.366 2.147 50 30 biogenic HEEARN O=C(N=C1C=CC(C(=O)NCCc2ccccc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158365 527449204 /nfs/dbraw/zinc/44/92/04/527449204.db2.gz JGNQLTKHIZDQQO-GOSISDBHSA-N 0 0 401.488 2.052 50 30 HEEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000004148764 557520382 /nfs/dbraw/zinc/52/03/82/557520382.db2.gz HPKNHOGSUNXFFK-HIIUDZQISA-N 0 0 413.426 2.201 50 30 HEEARN Cc1ccc(-n2ncc(N(C)/N=C/c3ncc([N+](=O)[O-])n3C)c(Cl)c2=O)cc1 ZINC000004300689 557537729 /nfs/dbraw/zinc/53/77/29/557537729.db2.gz YDXJZMCDIPAKSN-AWQFTUOYSA-N 0 0 401.814 2.306 50 30 HEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1 ZINC000005921131 557680914 /nfs/dbraw/zinc/68/09/14/557680914.db2.gz PMZIFBZLBDGEGX-TZFUXPCGSA-N 0 0 416.869 2.411 50 30 HEEARN COc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1 ZINC000006033417 557684761 /nfs/dbraw/zinc/68/47/61/557684761.db2.gz CUKNZICBUXLDTE-CAOOACKPSA-N 0 0 413.249 2.499 50 30 HEEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1 ZINC000013687351 558570346 /nfs/dbraw/zinc/57/03/46/558570346.db2.gz MVVXHBXDMYRZNX-UHFFFAOYSA-N 0 0 412.496 2.174 50 30 HEEARN Cc1cc(N2CCN(Cc3nc4ccccc4c(=O)n3CC#N)CC2)nc(C(C)C)n1 ZINC000014310721 558652267 /nfs/dbraw/zinc/65/22/67/558652267.db2.gz RSTHZUQJLOGQFE-UHFFFAOYSA-N 0 0 417.517 2.464 50 30 HEEARN CC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000016006055 558766328 /nfs/dbraw/zinc/76/63/28/558766328.db2.gz GMLQVCKSOQOAGN-UHFFFAOYSA-N 0 0 400.460 2.368 50 30 HEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000018129485 558831769 /nfs/dbraw/zinc/83/17/69/558831769.db2.gz DKVYUVVXDYMVNF-SFHVURJKSA-N 0 0 400.406 2.329 50 30 HEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccncc1 ZINC000013688596 558855124 /nfs/dbraw/zinc/85/51/24/558855124.db2.gz XHROMTUKDCHVIB-GOSISDBHSA-N 0 0 413.499 2.444 50 30 HEEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccncc2)c(=O)c1C#N ZINC000033048854 558886260 /nfs/dbraw/zinc/88/62/60/558886260.db2.gz IEXJNOWZMUEBDQ-UHFFFAOYSA-N 0 0 415.453 2.301 50 30 HEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000004677604 558889818 /nfs/dbraw/zinc/88/98/18/558889818.db2.gz ZUUSFQXHLVOPCE-OEAKJJBVSA-N 0 0 418.457 2.121 50 30 HEEARN COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)c(Br)cc1OC(C)=O ZINC000033288468 559044359 /nfs/dbraw/zinc/04/43/59/559044359.db2.gz WLKKGERSLCHIJC-WLRTZDKTSA-N 0 0 413.249 2.489 50 30 HEEARN CC(=O)NC1CCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CC1 ZINC000050416129 559185300 /nfs/dbraw/zinc/18/53/00/559185300.db2.gz ZCSJQEVOBYLYSI-UHFFFAOYSA-N 0 0 411.462 2.150 50 30 HEEARN N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000024114070 559190461 /nfs/dbraw/zinc/19/04/61/559190461.db2.gz DSUTZRIAKMHLJJ-UHFFFAOYSA-N 0 0 407.499 2.250 50 30 HEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)[C@@H]1CCCO1 ZINC000005307279 560563540 /nfs/dbraw/zinc/56/35/40/560563540.db2.gz XIKWUKBTBCTIIE-PIHVTJDLSA-N 0 0 400.909 2.120 50 30 HEEARN C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1 ZINC000004285739 560604791 /nfs/dbraw/zinc/60/47/91/560604791.db2.gz XRZISWPAYQUIRO-INIZCTEOSA-N 0 0 420.560 2.259 50 30 HEEARN COCCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100872778 560761232 /nfs/dbraw/zinc/76/12/32/560761232.db2.gz SNUXQWNDJXYQOU-VZCXRCSSSA-N 0 0 415.496 2.365 50 30 HEEARN C=CCn1c2cc3c(cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O)OCO3 ZINC000101035435 560766916 /nfs/dbraw/zinc/76/69/16/560766916.db2.gz HRQDSIGIOCMDOO-DQRAZIAOSA-N 0 0 421.434 2.341 50 30 HEEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1 ZINC000102709199 560820796 /nfs/dbraw/zinc/82/07/96/560820796.db2.gz XFYWVAIIRSHTMB-IDPGTWRUSA-N 0 0 419.480 2.063 50 30 HEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102741809 560823670 /nfs/dbraw/zinc/82/36/70/560823670.db2.gz KYYHIZXAKMDWGC-WOOAAIBNSA-N 0 0 403.442 2.449 50 30 HEEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044973944 560898346 /nfs/dbraw/zinc/89/83/46/560898346.db2.gz KVTFRBAGMBWZTA-INIZCTEOSA-N 0 0 411.458 2.291 50 30 HEEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000044973978 560898493 /nfs/dbraw/zinc/89/84/93/560898493.db2.gz KZNQCMKIKZPKJU-INIZCTEOSA-N 0 0 409.442 2.486 50 30 HEEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O ZINC000002818821 568509901 /nfs/dbraw/zinc/50/99/01/568509901.db2.gz OZWDIEGBBPWIEA-GZTJUZNOSA-N 0 0 415.496 2.411 50 30 HEEARN CN1CCN(C2C(=O)c3ccccc3C(=O)C2=NS(=O)(=O)c2cccs2)CC1 ZINC000020131547 568589648 /nfs/dbraw/zinc/58/96/48/568589648.db2.gz XDHILMUPVKDJAZ-SILNSSARSA-N 0 0 417.512 2.248 50 30 HEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c([O-])c1 ZINC000020309773 568598238 /nfs/dbraw/zinc/59/82/38/568598238.db2.gz GHSBJLMPUQNGIC-IBGZPJMESA-N 0 0 411.458 2.326 50 30 HEEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2 ZINC000020646633 568638604 /nfs/dbraw/zinc/63/86/04/568638604.db2.gz PLKXBRRIFFGMEP-UHFFFAOYSA-N 0 0 421.501 2.123 50 30 HEEARN Cc1oc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)c(C#N)c1C ZINC000021331349 568687545 /nfs/dbraw/zinc/68/75/45/568687545.db2.gz MONXGHZEJVSFML-UHFFFAOYSA-N 0 0 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