smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1OC ZINC000033726215 518324367 /nfs/dbraw/zinc/32/43/67/518324367.db2.gz DNQBKXLKZCBYET-UHFFFAOYSA-N 0 0 412.533 4.724 50 30 HJEARN C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1nc(-c2ccccc2)cs1 ZINC000024842931 518736181 /nfs/dbraw/zinc/73/61/81/518736181.db2.gz KERUWCXLQGKRDG-QGZVFWFLSA-N 0 0 421.497 4.521 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccc(C)cc1 ZINC000016741374 518835617 /nfs/dbraw/zinc/83/56/17/518835617.db2.gz OSTUJDOIGPVJMB-HXUWFJFHSA-N 0 0 411.885 4.811 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2-c2ccccc2S1(=O)=O ZINC000033271887 518875775 /nfs/dbraw/zinc/87/57/75/518875775.db2.gz UJTRUHOIBPGFRB-UHFFFAOYSA-N 0 0 418.518 4.917 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3c(C)cccc3C)cc2-c2ccccc2S1(=O)=O ZINC000033271885 518875985 /nfs/dbraw/zinc/87/59/85/518875985.db2.gz LPCXUULUGYRSEZ-UHFFFAOYSA-N 0 0 418.518 4.917 50 30 HJEARN C=CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)C1=O ZINC000032100751 518876075 /nfs/dbraw/zinc/87/60/75/518876075.db2.gz WGYNFLOVLNHYNK-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(C)cc2)c1 ZINC000037601091 518901039 /nfs/dbraw/zinc/90/10/39/518901039.db2.gz ZYGVMPKDMWGDBZ-UHFFFAOYSA-N 0 0 416.496 4.826 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2ccc(C)cc2)cc1 ZINC000037556583 518901203 /nfs/dbraw/zinc/90/12/03/518901203.db2.gz ICCDBSBQGYHAKK-UHFFFAOYSA-N 0 0 416.496 4.826 50 30 HJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c1 ZINC000037601409 518901960 /nfs/dbraw/zinc/90/19/60/518901960.db2.gz DNFDMPZXSIMVPB-UHFFFAOYSA-N 0 0 420.459 4.657 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@@H]2c2ccccc2F)cc1 ZINC000011914460 519018847 /nfs/dbraw/zinc/01/88/47/519018847.db2.gz IHKBDGOONWIVEV-OAQYLSRUSA-N 0 0 409.457 4.769 50 30 HJEARN C=CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccn2)cc1 ZINC000027584549 519025240 /nfs/dbraw/zinc/02/52/40/519025240.db2.gz SDHIUXWFIUGEOC-UHFFFAOYSA-N 0 0 404.466 4.511 50 30 HJEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c1 ZINC000021726144 519059329 /nfs/dbraw/zinc/05/93/29/519059329.db2.gz NGSSSBYWHFTERN-KRWDZBQOSA-N 0 0 416.506 4.829 50 30 HJEARN C=CCOc1cccc2c1cc(C(=O)NCc1ccccn1)n2Cc1ccc(C)cc1 ZINC000035927709 519064509 /nfs/dbraw/zinc/06/45/09/519064509.db2.gz CQHBJIGYRSDLTB-UHFFFAOYSA-N 0 0 411.505 4.888 50 30 HJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1 ZINC000021725267 519073164 /nfs/dbraw/zinc/07/31/64/519073164.db2.gz KMHLQXVOVYBEHG-HNNXBMFYSA-N 0 0 402.479 4.521 50 30 HJEARN C=CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)c(OC)c1 ZINC000000669199 519135531 /nfs/dbraw/zinc/13/55/31/519135531.db2.gz GOXORJMHQNHCOV-OAHLLOKOSA-N 0 0 410.539 4.889 50 30 HJEARN C=CCc1ccccc1OCCCn1c2ccccc2nc1[C@H]1CCCN1C(C)=O ZINC000021787551 519143988 /nfs/dbraw/zinc/14/39/88/519143988.db2.gz WPLUFMZVWMOJKB-HSZRJFAPSA-N 0 0 403.526 4.917 50 30 HJEARN C=CCn1c(SCc2ccc(OCc3ccccn3)cc2)nnc1-c1ccco1 ZINC000048325840 519242615 /nfs/dbraw/zinc/24/26/15/519242615.db2.gz VHMPXVJGCCTQEM-UHFFFAOYSA-N 0 0 404.495 4.990 50 30 HJEARN C=CCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000006850930 519248965 /nfs/dbraw/zinc/24/89/65/519248965.db2.gz AAFKQKSJJDONHU-WIYYLYMNSA-N 0 0 418.522 4.512 50 30 HJEARN CCCCCCCCC(=O)N(CCC)CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1 ZINC000103146140 519971375 /nfs/dbraw/zinc/97/13/75/519971375.db2.gz UNIAFISDHQMPCS-QFIPXVFZSA-N 0 0 420.594 4.776 50 30 HJEARN CCOc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)ccc1O ZINC000001242610 520776467 /nfs/dbraw/zinc/77/64/67/520776467.db2.gz BUCJYGIXKBNZQW-JOCHJYFZSA-N 0 0 403.482 4.799 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019315104 520819011 /nfs/dbraw/zinc/81/90/11/520819011.db2.gz MSLSLNQMUHUUML-JOCHJYFZSA-N 0 0 423.509 4.505 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(OC(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000020562258 520819018 /nfs/dbraw/zinc/81/90/18/520819018.db2.gz PPRZNCIUCRJHKD-HSZRJFAPSA-N 0 0 409.526 4.928 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000020568858 520821148 /nfs/dbraw/zinc/82/11/48/520821148.db2.gz MSTULAMGLRTIGX-IBGZPJMESA-N 0 0 407.432 4.873 50 30 HJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cccc(Cl)c2Cl)cc1 ZINC000009012061 520824049 /nfs/dbraw/zinc/82/40/49/520824049.db2.gz FEOMJGHODDAYRQ-KEBDBYFISA-N 0 0 408.314 4.517 50 30 HJEARN CCOc1ccc(/N=C2/S/C(=C\c3cccc(OCC)c3O)C(=O)N2CC)cc1 ZINC000097464914 520859509 /nfs/dbraw/zinc/85/95/09/520859509.db2.gz FVTKMISGPMWXKT-UVOXWLTBSA-N 0 0 412.511 4.814 50 30 HJEARN CCOc1ccc(CCNC2=C(C(C)=O)C(=O)C[C@H](c3ccccc3)C2)cc1OCC ZINC000100148030 520954929 /nfs/dbraw/zinc/95/49/29/520954929.db2.gz QGFPTXYNBGCRJB-OAQYLSRUSA-N 0 0 421.537 4.606 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972858 521650945 /nfs/dbraw/zinc/65/09/45/521650945.db2.gz TVDCYOWWNGHUCF-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN COc1cc(C(=O)/C=C/c2ccc(OCc3nccn3C)cc2)ccc1OC(F)F ZINC000040139742 522049233 /nfs/dbraw/zinc/04/92/33/522049233.db2.gz ASZFJDGACIKHEX-WEVVVXLNSA-N 0 0 414.408 4.505 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1 ZINC000008424910 522878478 /nfs/dbraw/zinc/87/84/78/522878478.db2.gz ROTPAEOLMNMQLQ-KRWDZBQOSA-N 0 0 424.360 4.596 50 30 HJEARN COC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257287 522894517 /nfs/dbraw/zinc/89/45/17/522894517.db2.gz GCRMJJXALPQMHO-CXUHLZMHSA-N 0 0 401.871 4.508 50 30 HJEARN COc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000001102635 522935694 /nfs/dbraw/zinc/93/56/94/522935694.db2.gz SXIXRQCKAUWELZ-HSZRJFAPSA-N 0 0 414.461 4.733 50 30 HJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2C)ccc1O ZINC000033321089 522958859 /nfs/dbraw/zinc/95/88/59/522958859.db2.gz NZIZDBPSVXZICQ-MWTRTKDXSA-N 0 0 416.477 4.964 50 30 HJEARN COc1cc2nc(/N=C/c3cc(Br)ccc3O)sc2c(OC)c1OC ZINC000025559485 523064628 /nfs/dbraw/zinc/06/46/28/523064628.db2.gz GCSLZWXWLFLSNX-UFWORHAWSA-N 0 0 423.288 4.541 50 30 HJEARN COC(=O)C[C@@H](O)CC(=O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C ZINC000035951657 523279739 /nfs/dbraw/zinc/27/97/39/523279739.db2.gz KYRVMHRSMHMKAP-SJFMBGHLSA-N 0 0 423.484 4.925 50 30 HJEARN CCn1cc(/C=C2\Oc3c(ccc(OCC(C)=O)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182566 523307632 /nfs/dbraw/zinc/30/76/32/523307632.db2.gz VUGAYIPJIZODHN-YVNNLAQVSA-N 0 0 405.450 4.562 50 30 HJEARN COc1ccc(C(=O)CSc2nc(-c3ccccc3F)ccc2C#N)cc1OC ZINC000019853615 523589118 /nfs/dbraw/zinc/58/91/18/523589118.db2.gz XIZJFKLHTNUJNE-UHFFFAOYSA-N 0 0 408.454 4.752 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OC(C)C ZINC000012385062 523669894 /nfs/dbraw/zinc/66/98/94/523669894.db2.gz BFKQYVFCLFCYNH-XFEVJDRUSA-N 0 0 420.509 4.705 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccncc1 ZINC000036254041 524007832 /nfs/dbraw/zinc/00/78/32/524007832.db2.gz GDHMEOXTIRZQRN-GANZUKCXSA-N 0 0 416.521 4.785 50 30 HJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3C)S2(=O)=O)cc1 ZINC000020558766 524486205 /nfs/dbraw/zinc/48/62/05/524486205.db2.gz CQWAQSQOKNULSW-HZHRSRAPSA-N 0 0 418.518 4.790 50 30 HJEARN Cc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)c(C)c1 ZINC000021343516 524486210 /nfs/dbraw/zinc/48/62/10/524486210.db2.gz JTUBWWPECIDRFZ-AXSXGGAZSA-N 0 0 411.501 4.710 50 30 HJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020558786 524486215 /nfs/dbraw/zinc/48/62/15/524486215.db2.gz AQNZWSFFJODFML-HYARGMPZSA-N 0 0 422.481 4.620 50 30 HJEARN COc1ccc(OCCCC(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)cc1 ZINC000032915457 524944829 /nfs/dbraw/zinc/94/48/29/524944829.db2.gz NOYYWRHQDXLJAW-UHFFFAOYSA-N 0 0 417.465 4.746 50 30 HJEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCC2)C1=O ZINC000020612353 525065423 /nfs/dbraw/zinc/06/54/23/525065423.db2.gz JEIMDECKCJBDHW-GMPVXANTSA-N 0 0 403.478 4.702 50 30 biogenic HJEARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182435 525383012 /nfs/dbraw/zinc/38/30/12/525383012.db2.gz IHGLGZSYDZUANB-YXMPVBMLSA-N 0 0 416.521 4.978 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1C ZINC000032828804 525628302 /nfs/dbraw/zinc/62/83/02/525628302.db2.gz AUDGYINFMBXNML-NRFANRHFSA-N 0 0 420.538 4.640 50 30 HJEARN Cc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000064874079 525987276 /nfs/dbraw/zinc/98/72/76/525987276.db2.gz SDPYKFDZWNBQOT-QFIPXVFZSA-N 0 0 416.456 4.605 50 30 HJEARN Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(F)cc1 ZINC000009259264 526095131 /nfs/dbraw/zinc/09/51/31/526095131.db2.gz XONPRHACGKQYTQ-MFKUBSTISA-N 0 0 421.497 4.699 50 30 HJEARN CSc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CC(C)(C)CC3=O)s1 ZINC000001445849 526228591 /nfs/dbraw/zinc/22/85/91/526228591.db2.gz YQWVKZIDGGHORJ-LBPRGKRZSA-N 0 0 417.531 4.563 50 30 HJEARN S=C1N=NC(c2ccco2)N1N=Cc1ccc(COc2ccc(Cl)cc2)o1 ZINC000020617903 526390303 /nfs/dbraw/zinc/39/03/03/526390303.db2.gz RULYNXQFFGXFPQ-KEBDBYFISA-N 0 0 400.847 4.534 50 30 HJEARN O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(C#Cc2cccs2)c1 ZINC000022879357 526440011 /nfs/dbraw/zinc/44/00/11/526440011.db2.gz UAJIRXRXHSIPRH-UHFFFAOYSA-N 0 0 422.937 4.950 50 30 HJEARN N#CCCN(CCC#N)Cc1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000095997173 526455279 /nfs/dbraw/zinc/45/52/79/526455279.db2.gz XNOYHKDBRSBJSM-UHFFFAOYSA-N 0 0 403.917 4.881 50 30 HJEARN O=C(NC[C@@H]1CCCO1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722380 526518655 /nfs/dbraw/zinc/51/86/55/526518655.db2.gz AXVJVKKURUBIMN-NYHFZMIOSA-N 0 0 423.538 4.617 50 30 HJEARN Clc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000006997466 526973823 /nfs/dbraw/zinc/97/38/23/526973823.db2.gz WEAGDLWOVOKVMF-HZHRSRAPSA-N 0 0 407.909 4.705 50 30 HJEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1 ZINC000064874076 527181358 /nfs/dbraw/zinc/18/13/58/527181358.db2.gz HOJCPQYFTNSESS-NRFANRHFSA-N 0 0 418.884 4.811 50 30 HJEARN Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)C[C@H](c3ccc(C)cc3)CC1=N2 ZINC000018222430 527198263 /nfs/dbraw/zinc/19/82/63/527198263.db2.gz HRUNBBBVXULVRB-IVZQSRNASA-N 0 0 406.436 4.589 50 30 HJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1ccc(C(C)C)cc1 ZINC000032973617 527623612 /nfs/dbraw/zinc/62/36/12/527623612.db2.gz OCBPBZCRDYZYPB-UHFFFAOYSA-N 0 0 417.557 4.601 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 ZINC000096602735 527630979 /nfs/dbraw/zinc/63/09/79/527630979.db2.gz SEPZVQQCGLKKGH-AAJFVQQISA-N 0 0 417.892 4.747 50 30 HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1)c1ccccc1F ZINC000032943083 527660414 /nfs/dbraw/zinc/66/04/14/527660414.db2.gz IQERSZIIWXZFHX-UHFFFAOYSA-N 0 0 400.457 4.748 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1 ZINC000000651931 557038989 /nfs/dbraw/zinc/03/89/89/557038989.db2.gz IPKBXSUMEMELJD-VGSWGCGISA-N 0 0 407.897 4.875 50 30 HJEARN COc1ccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1OC ZINC000000832698 557095748 /nfs/dbraw/zinc/09/57/48/557095748.db2.gz YPCJOFDZYIHBJO-OAQYLSRUSA-N 0 0 415.489 4.641 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000000993754 557136768 /nfs/dbraw/zinc/13/67/68/557136768.db2.gz PECVLPMONJZPDB-XMMPIXPASA-N 0 0 403.526 4.916 50 30 HJEARN CCc1ccc(N=C2NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3Cl)N2)cc1 ZINC000001078582 557175026 /nfs/dbraw/zinc/17/50/26/557175026.db2.gz GONHDVVULWEISE-MRXNPFEDSA-N 0 0 405.285 4.500 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1 ZINC000001128504 557197007 /nfs/dbraw/zinc/19/70/07/557197007.db2.gz QSAMDMWRKWMVCE-HTAPYJJXSA-N 0 0 423.534 4.681 50 30 HJEARN COc1ccc(/N=C/c2c(Nc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1 ZINC000001215378 557245397 /nfs/dbraw/zinc/24/53/97/557245397.db2.gz VDGQXKWXVLQOTI-MFKUBSTISA-N 0 0 414.465 4.514 50 30 HJEARN Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1C ZINC000002978080 557433845 /nfs/dbraw/zinc/43/38/45/557433845.db2.gz OKYOWFDXPBUVDE-YSURURNPSA-N 0 0 405.285 4.542 50 30 HJEARN CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000003195401 557455254 /nfs/dbraw/zinc/45/52/54/557455254.db2.gz HVNOGKDTTIWOAF-UHFFFAOYSA-N 0 0 424.453 4.913 50 30 HJEARN Cc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000004170867 557523861 /nfs/dbraw/zinc/52/38/61/557523861.db2.gz MQEJOESGTMHZRT-DEOSSOPVSA-N 0 0 417.505 4.585 50 30 HJEARN CCCOc1ccccc1/C=N/NC(=S)Nc1ccc(Br)cc1C ZINC000004347955 557544543 /nfs/dbraw/zinc/54/45/43/557544543.db2.gz FWANBDLRABSRQO-UDWIEESQSA-N 0 0 406.349 4.867 50 30 HJEARN COc1ccc(C(=N)NOC(=O)Nc2ccc(Cl)cc2)cc1OC1CCCC1 ZINC000004364266 557547099 /nfs/dbraw/zinc/54/70/99/557547099.db2.gz BTWOQIGBFUJNEZ-UHFFFAOYSA-N 0 0 403.866 4.539 50 30 HJEARN Cc1nc(-c2ccc(C(=N)NOC(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1 ZINC000004394464 557551565 /nfs/dbraw/zinc/55/15/65/557551565.db2.gz WNPGMMYBLWMVIU-UHFFFAOYSA-N 0 0 405.401 4.615 50 30 HJEARN O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1 ZINC000004452438 557555829 /nfs/dbraw/zinc/55/58/29/557555829.db2.gz YYUUIKCKSSNIQE-BUVRLJJBSA-N 0 0 411.421 4.870 50 30 HJEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004648988 557575213 /nfs/dbraw/zinc/57/52/13/557575213.db2.gz QTMIELHRZYTOHG-JOCHJYFZSA-N 0 0 401.510 4.633 50 30 HJEARN CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1=O ZINC000004667409 557578902 /nfs/dbraw/zinc/57/89/02/557578902.db2.gz VBRICSSTGZHRNO-RUDMXATFSA-N 0 0 412.205 4.766 50 30 HJEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004702238 557584010 /nfs/dbraw/zinc/58/40/10/557584010.db2.gz PZISWARAIJWJFO-QHCPKHFHSA-N 0 0 420.484 4.831 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000004728228 557587691 /nfs/dbraw/zinc/58/76/91/557587691.db2.gz CIRJXVCPHOWOJZ-VGOFRKELSA-N 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CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005408182 557651652 /nfs/dbraw/zinc/65/16/52/557651652.db2.gz IVDYOVFMEDOIMI-UNMCSNQZSA-N 0 0 405.494 4.567 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005490655 557657308 /nfs/dbraw/zinc/65/73/08/557657308.db2.gz UQHLWSWZRFEYKP-HSZRJFAPSA-N 0 0 412.489 4.844 50 30 HJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000005562906 557662181 /nfs/dbraw/zinc/66/21/81/557662181.db2.gz DBOKZNVYUVBGNX-JOCHJYFZSA-N 0 0 415.420 4.811 50 30 HJEARN CSc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000005997463 557683647 /nfs/dbraw/zinc/68/36/47/557683647.db2.gz PEOJFVWQTHMENC-LJQANCHMSA-N 0 0 403.507 4.864 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1F ZINC000006553804 557707677 /nfs/dbraw/zinc/70/76/77/557707677.db2.gz DYLVRYGQXWEPQJ-FQEVSTJZSA-N 0 0 409.388 4.645 50 30 HJEARN COCCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)S/C1=N\c1ccccc1 ZINC000002789064 557759440 /nfs/dbraw/zinc/75/94/40/557759440.db2.gz FIDRAURZLQSOQC-GTFONSFASA-N 0 0 402.903 4.599 50 30 HJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009271838 557834342 /nfs/dbraw/zinc/83/43/42/557834342.db2.gz ZIRLMTQSQJPILE-OAQYLSRUSA-N 0 0 418.880 4.822 50 30 HJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(F)c1 ZINC000009328822 557837461 /nfs/dbraw/zinc/83/74/61/557837461.db2.gz PVNLXTGSSUBNNV-IBGZPJMESA-N 0 0 411.816 4.851 50 30 HJEARN COc1ccc(/C(C)=N/OCc2cccc(C(=O)Oc3ccccc3)c2)cc1OC ZINC000012367248 558388552 /nfs/dbraw/zinc/38/85/52/558388552.db2.gz JQQBGXCISGMQOK-KOEQRZSOSA-N 0 0 405.450 4.864 50 30 HJEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000012986120 558495484 /nfs/dbraw/zinc/49/54/84/558495484.db2.gz AQEDLPYVDTYNCO-FQEVSTJZSA-N 0 0 423.875 4.762 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)cc1 ZINC000013494565 558534856 /nfs/dbraw/zinc/53/48/56/558534856.db2.gz CBPSBXKFIYDUBV-LDLFBNOTSA-N 0 0 420.509 4.705 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@H]2c1ccco1 ZINC000013575680 558543364 /nfs/dbraw/zinc/54/33/64/558543364.db2.gz HEYJYRUWRCXZCB-KRWDZBQOSA-N 0 0 418.478 4.613 50 30 HJEARN N#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc32)CCCCC1 ZINC000004463092 558596617 /nfs/dbraw/zinc/59/66/17/558596617.db2.gz CHTXQXREZLPFJN-UHFFFAOYSA-N 0 0 420.513 4.871 50 30 HJEARN O=C(O/N=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000013940727 558604232 /nfs/dbraw/zinc/60/42/32/558604232.db2.gz LFLKQAPQOZBZIP-LFSOJEIQSA-N 0 0 417.377 4.778 50 30 HJEARN N#CCSc1ccccc1NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 ZINC000015034228 558703727 /nfs/dbraw/zinc/70/37/27/558703727.db2.gz OADOEJHGJQAGSX-HSZRJFAPSA-N 0 0 419.575 4.950 50 30 HJEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)NCCc1ccccc1 ZINC000004562492 558732638 /nfs/dbraw/zinc/73/26/38/558732638.db2.gz ZSIZQXREVSKOSJ-UHFFFAOYSA-N 0 0 407.926 4.725 50 30 HJEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003099863 558748750 /nfs/dbraw/zinc/74/87/50/558748750.db2.gz HSKBOZZSLFIFLS-OAQYLSRUSA-N 0 0 412.961 4.957 50 30 HJEARN C/C(=N/NC(=S)Nc1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000017090129 558818781 /nfs/dbraw/zinc/81/87/81/558818781.db2.gz CHUYNFGZNIFMSF-VROXFSQNSA-N 0 0 414.840 4.551 50 30 HJEARN O=C1N/C(=N/Cc2ccccc2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017123117 558823296 /nfs/dbraw/zinc/82/32/96/558823296.db2.gz XIRCSBWMXVQOMF-XDHOZWIPSA-N 0 0 405.435 4.615 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(C)c(C)c1 ZINC000017242280 558826132 /nfs/dbraw/zinc/82/61/32/558826132.db2.gz SRSXIQRZQUBNKW-QNBCRBJRSA-N 0 0 409.555 4.900 50 30 HJEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)C[C@H](c3cccc(C)c3)CC1=N2 ZINC000018222440 558834072 /nfs/dbraw/zinc/83/40/72/558834072.db2.gz UOKMLRRJXCYBRS-QRQCRPRQSA-N 0 0 406.436 4.589 50 30 HJEARN Cc1ccc(Nc2nn(CN(CCC#N)CC(F)(F)F)c(=S)s2)cc1C 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HGWDISBEHCFYER-QHCPKHFHSA-N 0 0 409.526 4.928 50 30 HJEARN COc1ccc(-n2c(SCc3cc(C#N)ccc3F)nnc2-c2ccncc2)cc1 ZINC000011235726 558988388 /nfs/dbraw/zinc/98/83/88/558988388.db2.gz XPOIDLPCPAXDII-UHFFFAOYSA-N 0 0 417.469 4.641 50 30 HJEARN CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(Br)cc1 ZINC000098002607 559016521 /nfs/dbraw/zinc/01/65/21/559016521.db2.gz FCOLTAKRZISFBI-XDJHFCHBSA-N 0 0 403.386 4.843 50 30 HJEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000004795006 559066314 /nfs/dbraw/zinc/06/63/14/559066314.db2.gz HVNVNQRRAFMDLP-SVZNOHIVSA-N 0 0 418.519 4.521 50 30 HJEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccccc2)CCC4)cc1 ZINC000004808449 559068550 /nfs/dbraw/zinc/06/85/50/559068550.db2.gz GEVINCQADXJWTR-ZVHZXABRSA-N 0 0 400.507 4.690 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@@H](c3ccc(F)cc3)C12 ZINC000097964549 559125378 /nfs/dbraw/zinc/12/53/78/559125378.db2.gz YBCXHQOCLGLSQR-FQEVSTJZSA-N 0 0 424.476 4.871 50 30 HJEARN COc1cc(CSc2nc(C)c(C(C)=O)cc2C#N)c(OC)cc1Br 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CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000101520665 560796914 /nfs/dbraw/zinc/79/69/14/560796914.db2.gz XSZUFUYNSRUJSI-BRNMAAFJSA-N 0 0 423.538 4.553 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102861204 560831744 /nfs/dbraw/zinc/83/17/44/560831744.db2.gz WFZRMFGPIPZUKM-JBCNATCCSA-N 0 0 418.880 4.665 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)sc1C ZINC000102863737 560832416 /nfs/dbraw/zinc/83/24/16/560832416.db2.gz PRVAVAIYAVQIJV-MRPLLJTBSA-N 0 0 402.522 4.509 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102865502 560832597 /nfs/dbraw/zinc/83/25/97/560832597.db2.gz SERPTTUKWCXHER-NHFXJNLRSA-N 0 0 423.852 4.564 50 30 HJEARN O=C(/C=C\c1ccccc1)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000104084239 560847939 /nfs/dbraw/zinc/84/79/39/560847939.db2.gz IYUUAZROOQGGSR-KTKRTIGZSA-N 0 0 417.377 4.651 50 30 HJEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000012062918 560888124 /nfs/dbraw/zinc/88/81/24/560888124.db2.gz JMIQXHMUUSBPPL-JOCHJYFZSA-N 0 0 419.477 4.630 50 30 HJEARN CC(C)CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 ZINC000044973579 560898321 /nfs/dbraw/zinc/89/83/21/560898321.db2.gz WOUCJRISLOXHGX-QGZVFWFLSA-N 0 0 423.586 4.793 50 30 HJEARN O=C(N=C(NCc1cccnc1)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000046128661 568429036 /nfs/dbraw/zinc/42/90/36/568429036.db2.gz ARKVTRPEXNZCGN-UHFFFAOYSA-N 0 0 416.378 4.638 50 30 HJEARN Cc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NC[C@@H]2CCCO2)c1C ZINC000046131591 568429397 /nfs/dbraw/zinc/42/93/97/568429397.db2.gz ZPZQVDQFDOVVOC-SFHVURJKSA-N 0 0 419.447 4.699 50 30 HJEARN O=[N+]([O-])c1ccc(-c2csc(N=NCc3cccc(Br)c3)n2)cc1 ZINC000005756875 568442703 /nfs/dbraw/zinc/44/27/03/568442703.db2.gz NHYTWAHJJJUZPC-UHFFFAOYSA-N 0 0 403.261 4.927 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCC3 ZINC000002889470 568509877 /nfs/dbraw/zinc/50/98/77/568509877.db2.gz 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N#Cc1ccnc(N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c1 ZINC000095512049 568635231 /nfs/dbraw/zinc/63/52/31/568635231.db2.gz CCEPQFQOEATGAF-FQEVSTJZSA-N 0 0 400.457 4.614 50 30 HJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1cccs1 ZINC000020814580 568644261 /nfs/dbraw/zinc/64/42/61/568644261.db2.gz JKZXTOWJYRUASJ-UHFFFAOYSA-N 0 0 410.911 4.764 50 30 HJEARN C=CCOc1cccc(NCc2ccc(OCC(=O)N3CCCCC3)c(OCC)c2)c1 ZINC000095954945 568669146 /nfs/dbraw/zinc/66/91/46/568669146.db2.gz IULNINZDCXPHAI-UHFFFAOYSA-N 0 0 424.541 4.654 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3cc(F)ccc3F)c(OC)c2)n1 ZINC000096281518 568718748 /nfs/dbraw/zinc/71/87/48/568718748.db2.gz HCBJKBTVKXOMKR-UHFFFAOYSA-N 0 0 416.449 4.592 50 30 HJEARN C=CCn1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1ccco1 ZINC000096292081 568720829 /nfs/dbraw/zinc/72/08/29/568720829.db2.gz DFLZODZXNMANIM-UHFFFAOYSA-N 0 0 420.494 4.539 50 30 HJEARN O=C(c1ccccc1Cl)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309817 568724246 /nfs/dbraw/zinc/72/42/46/568724246.db2.gz ZNAADDRTZNLUIM-HSZRJFAPSA-N 0 0 423.948 4.589 50 30 biogenic HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000005800538 568735564 /nfs/dbraw/zinc/73/55/64/568735564.db2.gz FSCWRMDCZOYEJL-NRFANRHFSA-N 0 0 402.450 4.889 50 30 HJEARN COc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3OC)c(C#N)cc2c1 ZINC000000917538 568750258 /nfs/dbraw/zinc/75/02/58/568750258.db2.gz FJKZKONNRQOQER-UHFFFAOYSA-N 0 0 413.886 4.508 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1ccccc1 ZINC000001079973 568767507 /nfs/dbraw/zinc/76/75/07/568767507.db2.gz SKBWNLSKIXYEJF-JXFKEZNVSA-N 0 0 403.400 4.937 50 30 HJEARN CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(C)O ZINC000001125991 568770358 /nfs/dbraw/zinc/77/03/58/568770358.db2.gz ZWNNEGRKSAKQGB-JOCHJYFZSA-N 0 0 416.502 4.900 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1cccc3ncccc31)CCCCCC2 ZINC000215673349 568788245 /nfs/dbraw/zinc/78/82/45/568788245.db2.gz BWQVTHKCXMOPJI-UHFFFAOYSA-N 0 0 402.523 4.891 50 30 HJEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)Nc1ccccc1 ZINC000002911446 568815869 /nfs/dbraw/zinc/81/58/69/568815869.db2.gz AYIKAXLLPDGOLR-UHFFFAOYSA-N 0 0 417.538 4.575 50 30 HJEARN C=CCSC1=NC(C)(C)C[C@@]2(C[C@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 ZINC000005823673 568824222 /nfs/dbraw/zinc/82/42/22/568824222.db2.gz IFGKIGVDILAGBM-HXOBKFHXSA-N 0 0 410.539 4.756 50 30 HJEARN C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@@H]1C ZINC000005839516 568825488 /nfs/dbraw/zinc/82/54/88/568825488.db2.gz ZVVSEKTTYINHBV-MBOZVWFJSA-N 0 0 422.550 4.807 50 30 HJEARN N#Cc1c(NC(=O)CN[C@H](c2cccs2)c2ccc(F)cc2)sc2c1CCC2 ZINC000057281424 568825969 /nfs/dbraw/zinc/82/59/69/568825969.db2.gz AIMVNAGALZCLLW-FQEVSTJZSA-N 0 0 411.527 4.627 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005858713 568826082 /nfs/dbraw/zinc/82/60/82/568826082.db2.gz ZHCKGMVHYQUCDV-QGZVFWFLSA-N 0 0 424.570 4.504 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000005884234 568828092 /nfs/dbraw/zinc/82/80/92/568828092.db2.gz QRZDQBIKHRKLJN-IBGZPJMESA-N 0 0 404.491 4.851 50 30 HJEARN C=CCN1c2cc(C(=O)NCc3cccs3)ccc2Sc2ccccc2C1=O ZINC000003040717 568847844 /nfs/dbraw/zinc/84/78/44/568847844.db2.gz NIAABNCAQPNMKD-UHFFFAOYSA-N 0 0 406.532 4.976 50 30 HJEARN Cc1cc(C)cc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)c1 ZINC000003041459 568847936 /nfs/dbraw/zinc/84/79/36/568847936.db2.gz UMLRABNVHZLTKK-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN Cc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1C#N ZINC000003104530 568855692 /nfs/dbraw/zinc/85/56/92/568855692.db2.gz MUDRBLKZAQSYJF-UHFFFAOYSA-N 0 0 410.882 4.605 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000003199696 568861211 /nfs/dbraw/zinc/86/12/11/568861211.db2.gz ASDHQLKJBHTQKB-KRWDZBQOSA-N 0 0 408.445 4.725 50 30 HJEARN C=CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1nc2c(s1)CCCC2 ZINC000012569522 568861448 /nfs/dbraw/zinc/86/14/48/568861448.db2.gz WDHUWTCQDZVDLN-UHFFFAOYSA-N 0 0 412.584 4.990 50 30 HJEARN CCCCCCC(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000003765405 568868101 /nfs/dbraw/zinc/86/81/01/568868101.db2.gz IFYRNKAMYJELKH-UHFFFAOYSA-N 0 0 420.561 4.672 50 30 HJEARN Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003291854 568873767 /nfs/dbraw/zinc/87/37/67/568873767.db2.gz FERNGPOGSJUKME-UHFFFAOYSA-N 0 0 424.403 4.607 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1 ZINC000003400821 568896580 /nfs/dbraw/zinc/89/65/80/568896580.db2.gz URMNJZRQOSKABN-QGZVFWFLSA-N 0 0 421.570 4.625 50 30 HJEARN C#CCN(Cc1cccnc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 ZINC000072270419 568919609 /nfs/dbraw/zinc/91/96/09/568919609.db2.gz MBPOZQPQKIXXKL-UHFFFAOYSA-N 0 0 412.518 4.949 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)CCCCC ZINC000004572123 568924668 /nfs/dbraw/zinc/92/46/68/568924668.db2.gz LANAKWMTMMNUJI-UHFFFAOYSA-N 0 0 400.494 4.542 50 30 HJEARN C#CCNC(=O)c1ccccc1NC(=O)CSC(c1ccccc1)c1ccccc1 ZINC000058357099 568928465 /nfs/dbraw/zinc/92/84/65/568928465.db2.gz RBUMBNQHRFJWLM-UHFFFAOYSA-N 0 0 414.530 4.511 50 30 HJEARN Cc1ccc2nc(CSc3nc(C)c(C(=O)Nc4ccccc4)cc3C#N)cn2c1 ZINC000031742527 568930061 /nfs/dbraw/zinc/93/00/61/568930061.db2.gz YMTLURFCDJIIRM-UHFFFAOYSA-N 0 0 413.506 4.762 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@@H](c1ccc(F)cc1Cl)CC(=O)O3 ZINC000218431663 568931895 /nfs/dbraw/zinc/93/18/95/568931895.db2.gz HTBVFYDCBYSIOB-VCDYGYSOSA-N 0 0 421.811 4.931 50 30 HJEARN CCOc1ccc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)cc1 ZINC000004075136 568938127 /nfs/dbraw/zinc/93/81/27/568938127.db2.gz DAFUZINBOIHWEM-UHFFFAOYSA-N 0 0 407.495 4.635 50 30 HJEARN COc1cc(Br)c(Br)c(/C=N/c2cc(C)ccc2O)c1O ZINC000001435112 568942877 /nfs/dbraw/zinc/94/28/77/568942877.db2.gz LOPCMEZKTRNEDW-CNHKJKLMSA-N 0 0 415.081 4.690 50 30 HJEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)s1 ZINC000004150295 568946722 /nfs/dbraw/zinc/94/67/22/568946722.db2.gz GQHYUOOAHFJHKX-MRXNPFEDSA-N 0 0 415.584 4.841 50 30 HJEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cccc(Oc4ccccc4)c3)sc2C1 ZINC000004275217 568962156 /nfs/dbraw/zinc/96/21/56/568962156.db2.gz SOXNBVGWBSNYND-UHFFFAOYSA-N 0 0 417.490 4.569 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3)cc2)SC1=S ZINC000004725596 568964230 /nfs/dbraw/zinc/96/42/30/568964230.db2.gz IVZNEVFEJSHQNI-CAPFRKAQSA-N 0 0 411.548 4.922 50 30 HJEARN C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O ZINC000004819362 568964287 /nfs/dbraw/zinc/96/42/87/568964287.db2.gz LIWFURBDMOCEET-LDADJPATSA-N 0 0 413.520 4.544 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(Cl)c1 ZINC000005478473 568965362 /nfs/dbraw/zinc/96/53/62/568965362.db2.gz NCEKZWZMBIMMJH-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccc(Cl)c1 ZINC000005478622 568965413 /nfs/dbraw/zinc/96/54/13/568965413.db2.gz LLBANRZNUJIKFC-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1C ZINC000009261400 568986301 /nfs/dbraw/zinc/98/63/01/568986301.db2.gz WPMDROUMZCSFIL-UHFFFAOYSA-N 0 0 421.551 4.780 50 30 HJEARN CCOc1ccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 ZINC000008323891 568990749 /nfs/dbraw/zinc/99/07/49/568990749.db2.gz RFMFXDUGCCYCFJ-XYOKQWHBSA-N 0 0 419.481 4.787 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Cl ZINC000012342722 568994651 /nfs/dbraw/zinc/99/46/51/568994651.db2.gz BJENDGOIBQXARJ-RGEXLXHISA-N 0 0 413.951 4.796 50 30 HJEARN C=CCNC(=S)NCc1c(Cl)cccc1O[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 ZINC000012856167 568997094 /nfs/dbraw/zinc/99/70/94/568997094.db2.gz XLRVJAYDQBPAOZ-TYPHKJRUSA-N 0 0 408.995 4.605 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)Oc1cc(C)cc(C)c1 ZINC000013868500 569000950 /nfs/dbraw/zinc/00/09/50/569000950.db2.gz JJXXAHIJRKURTB-GOSISDBHSA-N 0 0 422.554 4.952 50 30 HJEARN C=C(C)CSc1nn(CCC)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 ZINC000015839347 569005094 /nfs/dbraw/zinc/00/50/94/569005094.db2.gz MOFINVZFBLIUKP-QHCPKHFHSA-N 0 0 408.571 4.860 50 30 HJEARN C=C(C)CSc1nn(CCC)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3 ZINC000015839345 569005132 /nfs/dbraw/zinc/00/51/32/569005132.db2.gz MOFINVZFBLIUKP-HSZRJFAPSA-N 0 0 408.571 4.860 50 30 HJEARN C=CCSc1nn(CC(C)C)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 ZINC000015839495 569005133 /nfs/dbraw/zinc/00/51/33/569005133.db2.gz MMGKLBGDMBLQRW-QHCPKHFHSA-N 0 0 408.571 4.716 50 30 HJEARN C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000628433 569005909 /nfs/dbraw/zinc/00/59/09/569005909.db2.gz SLDKGURNMJRCIZ-NSHDSACASA-N 0 0 401.557 4.666 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O ZINC000000784813 569006080 /nfs/dbraw/zinc/00/60/80/569006080.db2.gz XZSVVBMLNSTYQT-UHFFFAOYSA-N 0 0 404.944 4.889 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1C ZINC000001122981 569006389 /nfs/dbraw/zinc/00/63/89/569006389.db2.gz MGAFTOXGNFFCOH-UHFFFAOYSA-N 0 0 410.568 4.892 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(OC)cc1 ZINC000002450525 569007415 /nfs/dbraw/zinc/00/74/15/569007415.db2.gz CJORGWRKUXOKCN-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN CCOC(=O)c1c(C)[nH]c(CN(C(=O)c2ccc(C#N)cc2)C2CCCCC2)c1C ZINC000015862481 569015977 /nfs/dbraw/zinc/01/59/77/569015977.db2.gz GAEQRQOXILUYSN-UHFFFAOYSA-N 0 0 407.514 4.655 50 30 HJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)(C)C)cc1 ZINC000019799269 569018436 /nfs/dbraw/zinc/01/84/36/569018436.db2.gz NHTCYLJVQATQNT-UHFFFAOYSA-N 0 0 409.526 4.677 50 30 HJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)cc1Cl ZINC000019912770 569018588 /nfs/dbraw/zinc/01/85/88/569018588.db2.gz IXPDTYASGZFSTR-UHFFFAOYSA-N 0 0 422.308 4.687 50 30 HJEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 ZINC000006315762 569040220 /nfs/dbraw/zinc/04/02/20/569040220.db2.gz FEWMWOYVCYSONH-HXUWFJFHSA-N 0 0 400.869 4.674 50 30 HJEARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000006409197 569047080 /nfs/dbraw/zinc/04/70/80/569047080.db2.gz UNQDIYRMLCTAOD-OAHLLOKOSA-N 0 0 417.421 4.548 50 30 HJEARN N#Cc1nc(-c2cccnc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000035672428 569048522 /nfs/dbraw/zinc/04/85/22/569048522.db2.gz MSZIQJXIKUBVPA-UHFFFAOYSA-N 0 0 421.504 4.520 50 30 HJEARN CCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(OCC)cc3)SC2=S)cc1 ZINC000006439588 569050779 /nfs/dbraw/zinc/05/07/79/569050779.db2.gz LTTHJIGQTMXLPX-QTLAEQSKSA-N 0 0 412.536 4.719 50 30 HJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(F)c4)CC3)c2c1 ZINC000064473981 569063608 /nfs/dbraw/zinc/06/36/08/569063608.db2.gz SIDHHXINCPPIIL-UHFFFAOYSA-N 0 0 402.473 4.663 50 30 HJEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2cccc(F)c2)CC1 ZINC000064473782 569063852 /nfs/dbraw/zinc/06/38/52/569063852.db2.gz QESAJXHNVKFYKT-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 ZINC000006589528 569068077 /nfs/dbraw/zinc/06/80/77/569068077.db2.gz OISUSPBSPDFAIT-RTWAWAEBSA-N 0 0 422.529 4.799 50 30 HJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000006636393 569076536 /nfs/dbraw/zinc/07/65/36/569076536.db2.gz IAQQTWOIECUYBK-YGAJUMRDSA-N 0 0 415.946 4.983 50 30 HJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(C)c3)C2=O)cc1 ZINC000006715305 569097585 /nfs/dbraw/zinc/09/75/85/569097585.db2.gz UBEPMKRQDDUCHG-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2cccs2)cc1 ZINC000064874172 569114143 /nfs/dbraw/zinc/11/41/43/569114143.db2.gz ASYCRNOOKHJJCT-HXUWFJFHSA-N 0 0 404.495 4.527 50 30 HJEARN Cc1nc2cc(-c3noc(-c4ccc(C#N)cc4F)n3)ccc2n(C2CCCC2)c1=O ZINC000064890535 569116410 /nfs/dbraw/zinc/11/64/10/569116410.db2.gz NQALUKITZATUER-UHFFFAOYSA-N 0 0 415.428 4.548 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc32)nnc1-c1ccncc1 ZINC000006908030 569178607 /nfs/dbraw/zinc/17/86/07/569178607.db2.gz BQUJQFHSXAOCFN-HNNXBMFYSA-N 0 0 403.511 4.679 50 30 HJEARN C=CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1 ZINC000007148590 569226315 /nfs/dbraw/zinc/22/63/15/569226315.db2.gz MRBBIRWIHUOMGV-FQEVSTJZSA-N 0 0 404.539 4.587 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1 ZINC000036774896 569227642 /nfs/dbraw/zinc/22/76/42/569227642.db2.gz SLENWQZMTLQPOQ-ACJLOTCBSA-N 0 0 419.472 4.955 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1 ZINC000036774894 569227666 /nfs/dbraw/zinc/22/76/66/569227666.db2.gz SLENWQZMTLQPOQ-FZKQIMNGSA-N 0 0 419.472 4.955 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1 ZINC000036778921 569227981 /nfs/dbraw/zinc/22/79/81/569227981.db2.gz YZYCPGRQMIMCGJ-LBPRGKRZSA-N 0 0 411.424 4.559 50 30 HJEARN N#Cc1c(N[C@@H](NC(=O)c2ccccc2)C(=O)c2cccs2)sc2c1CCCC2 ZINC000016736748 569261788 /nfs/dbraw/zinc/26/17/88/569261788.db2.gz JXCHIXDMOYMZLQ-HXUWFJFHSA-N 0 0 421.547 4.611 50 30 HJEARN Cc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)SC2=Nc2ccccc2)cc1 ZINC000252444391 569285904 /nfs/dbraw/zinc/28/59/04/569285904.db2.gz PVEGYBSRGYOIOD-FQEVSTJZSA-N 0 0 422.531 4.688 50 30 HJEARN N#CCn1c(CN2CC[C@@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O ZINC000252444079 569286028 /nfs/dbraw/zinc/28/60/28/569286028.db2.gz BKOOOXRYZWWMHD-HKUYNNGSSA-N 0 0 418.566 4.661 50 30 HJEARN C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC ZINC000015008636 569291009 /nfs/dbraw/zinc/29/10/09/569291009.db2.gz WQDXZDJSOIBTCO-XDHOZWIPSA-N 0 0 413.470 4.808 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(CC)cc2)SC1=Nc1ccc(C)cc1 ZINC000252593798 569296203 /nfs/dbraw/zinc/29/62/03/569296203.db2.gz BMCFWCPPKLJOBN-HXUWFJFHSA-N 0 0 407.539 4.704 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000252597041 569296567 /nfs/dbraw/zinc/29/65/67/569296567.db2.gz CODAEGVGPPXDIA-UBWZAKNHSA-N 0 0 424.522 4.886 50 30 HJEARN COC(=O)c1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 ZINC000252617916 569302255 /nfs/dbraw/zinc/30/22/55/569302255.db2.gz LBHLUUZEBBDIJY-JTKXPSIUSA-N 0 0 424.522 4.742 50 30 HJEARN Cc1nc2scc(-c3ccccc3)c2c(NCCCCCc2[nH]nc(N)c2C#N)n1 ZINC000007738423 569305157 /nfs/dbraw/zinc/30/51/57/569305157.db2.gz WULCOKNQYZUSDL-UHFFFAOYSA-N 0 0 417.542 4.669 50 30 HJEARN C=C[C@](C)(CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@]2(C)C(C)=CC(=O)C[C@@H]12)OC(C)=O ZINC000252621789 569307869 /nfs/dbraw/zinc/30/78/69/569307869.db2.gz NGULWIXAWSNSRI-SAMUPGQXSA-N 0 0 404.547 4.794 50 30 HJEARN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c1 ZINC000252628464 569311309 /nfs/dbraw/zinc/31/13/09/569311309.db2.gz SQXPUWXRFQNIGW-UHFFFAOYSA-N 0 0 411.421 4.870 50 30 HJEARN Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1C ZINC000002237038 569322067 /nfs/dbraw/zinc/32/20/67/569322067.db2.gz MATGCBPXGHDKRM-GOTYSUTNSA-N 0 0 415.946 4.855 50 30 HJEARN Cc1cccc(NC(=O)NC(Oc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)n1 ZINC000002282251 569364129 /nfs/dbraw/zinc/36/41/29/569364129.db2.gz WKVUIIOSNUYGDO-UHFFFAOYSA-N 0 0 411.277 4.551 50 30 HJEARN COc1ccc(/C=C2/CSC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000018085149 569383464 /nfs/dbraw/zinc/38/34/64/569383464.db2.gz SXZBYUVSZLNKJM-BUOZRGFLSA-N 0 0 412.507 4.504 50 30 HJEARN CCN(C(=O)c1sc(NC(=O)Cc2ccccc2)c(C#N)c1C)C1CCCCC1 ZINC000000629311 569383878 /nfs/dbraw/zinc/38/38/78/569383878.db2.gz QFJSMUHHDFKPDE-UHFFFAOYSA-N 0 0 409.555 4.904 50 30 HJEARN CSc1nn(-c2cc(Oc3ccc(C)cc3)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000000632461 569383880 /nfs/dbraw/zinc/38/38/80/569383880.db2.gz UCVNEDFMGVLFEY-UHFFFAOYSA-N 0 0 414.494 4.606 50 30 HJEARN O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccccc1 ZINC000002360414 569386478 /nfs/dbraw/zinc/38/64/78/569386478.db2.gz XVMFGOKUZLYUJT-UHFFFAOYSA-N 0 0 403.821 4.847 50 30 HJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc21 ZINC000002399469 569394775 /nfs/dbraw/zinc/39/47/75/569394775.db2.gz FXECXIQDIKNSRI-UHFFFAOYSA-N 0 0 401.514 4.856 50 30 HJEARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c1=O ZINC000002420200 569397705 /nfs/dbraw/zinc/39/77/05/569397705.db2.gz CUYXMIHAZSRJIB-JVWAILMASA-N 0 0 424.508 4.757 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)c1 ZINC000012858974 569404108 /nfs/dbraw/zinc/40/41/08/569404108.db2.gz SBZSIYBMAVXMOO-UUYOSTAYSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c1 ZINC000012862711 569404226 /nfs/dbraw/zinc/40/42/26/569404226.db2.gz XNOGOXCMOGHVJN-XKZIYDEJSA-N 0 0 408.450 4.806 50 30 biogenic HJEARN Cc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000013138845 569409864 /nfs/dbraw/zinc/40/98/64/569409864.db2.gz PVEGYBSRGYOIOD-LPNGOHTBSA-N 0 0 422.531 4.688 50 30 HJEARN Cc1nccn1CCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000328589474 569414713 /nfs/dbraw/zinc/41/47/13/569414713.db2.gz VKEPOIRHPQIEKK-UGKGYDQZSA-N 0 0 422.554 4.702 50 30 HJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(C)cc4)sc3C)cc21 ZINC000019820231 569430784 /nfs/dbraw/zinc/43/07/84/569430784.db2.gz PHANHQRCZOCJLR-UHFFFAOYSA-N 0 0 419.506 4.591 50 30 HJEARN CC(=O)O[C@H](C)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000257355679 571045692 /nfs/dbraw/zinc/04/56/92/571045692.db2.gz BYOXXAISBYDIEU-AGAGDNAMSA-N 0 0 416.558 4.580 50 30 HJEARN N#Cc1ccccc1[S@@](=O)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008781690 571119232 /nfs/dbraw/zinc/11/92/32/571119232.db2.gz ACVFDANZJLCTLO-LJAQVGFWSA-N 0 0 414.408 4.996 50 30 HJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009009725 571210151 /nfs/dbraw/zinc/21/01/51/571210151.db2.gz WGBRONFPVVZFNK-QFIPXVFZSA-N 0 0 416.452 4.675 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O ZINC000009281709 571244699 /nfs/dbraw/zinc/24/46/99/571244699.db2.gz SOQNPTIWYDIBSY-UNOMPAQXSA-N 0 0 422.458 4.909 50 30 HJEARN CCOc1ccc(Oc2ccccc2NCC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000009314833 571247317 /nfs/dbraw/zinc/24/73/17/571247317.db2.gz QFEUKAFCENNPMG-UHFFFAOYSA-N 0 0 401.466 4.994 50 30 HJEARN CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000009334846 571249032 /nfs/dbraw/zinc/24/90/32/571249032.db2.gz VUEYFAFZKFQHEA-PPPMLJSVSA-N 0 0 424.526 4.928 50 30 HJEARN CCc1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1 ZINC000009341952 571250016 /nfs/dbraw/zinc/25/00/16/571250016.db2.gz UVHFZDXMMVRAMM-BKUYFWCQSA-N 0 0 405.475 4.944 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nc(-c2cccnc2)no1 ZINC000009376300 571252832 /nfs/dbraw/zinc/25/28/32/571252832.db2.gz NPUCLLUGSDDJNO-UHFFFAOYSA-N 0 0 414.446 4.511 50 30 HJEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(C)=O)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423448 571257520 /nfs/dbraw/zinc/25/75/20/571257520.db2.gz VUGAYIPJIZODHN-LSHDLFTRSA-N 0 0 405.450 4.562 50 30 HJEARN O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1ccc(F)cc1 ZINC000009424494 571257721 /nfs/dbraw/zinc/25/77/21/571257721.db2.gz QSEQOZOUKLTZJT-UHFFFAOYSA-N 0 0 421.811 4.986 50 30 HJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c1 ZINC000009483477 571262153 /nfs/dbraw/zinc/26/21/53/571262153.db2.gz SEDQHLXGOFSLJO-KSFYIVLOSA-N 0 0 402.450 4.655 50 30 HJEARN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(c1cccc(C#N)c1)C(=O)C2 ZINC000006742729 132314429 /nfs/dbraw/zinc/31/44/29/132314429.db2.gz SMMDUJUWDHLFAA-DEOSSOPVSA-N 0 0 418.880 4.908 50 30 HJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccccc1OCc1noc(C)n1 ZINC000036647970 518779751 /nfs/dbraw/zinc/77/97/51/518779751.db2.gz OJYLGHZWKPPHTE-UHFFFAOYSA-N 0 0 403.891 4.500 50 30 HJEARN C=CCN(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)c1ccc(F)cc1 ZINC000036031713 518796812 /nfs/dbraw/zinc/79/68/12/518796812.db2.gz QIEXNXZRXOKJDE-UHFFFAOYSA-N 0 0 412.486 4.698 50 30 HJEARN C=CCN1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CCCCC4)CC1 ZINC000035893035 518868392 /nfs/dbraw/zinc/86/83/92/518868392.db2.gz KKXGRYMAIFAKDH-UHFFFAOYSA-N 0 0 418.610 4.859 50 30 HJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)c(C)c1 ZINC000016713610 519008828 /nfs/dbraw/zinc/00/88/28/519008828.db2.gz XHJBJCLXXXRORL-MOSHPQCFSA-N 0 0 416.506 4.551 50 30 HJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 ZINC000016737313 519059421 /nfs/dbraw/zinc/05/94/21/519059421.db2.gz RBNPDSVWJJEZDS-HSZRJFAPSA-N 0 0 424.456 4.811 50 30 HJEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1 ZINC000021725840 519060850 /nfs/dbraw/zinc/06/08/50/519060850.db2.gz RYLFEYIHMCNIKE-INIZCTEOSA-N 0 0 402.479 4.521 50 30 HJEARN C=CCc1ccccc1OCCCn1c2ccccc2nc1[C@@H]1CCCN1C(C)=O ZINC000021787555 519142759 /nfs/dbraw/zinc/14/27/59/519142759.db2.gz WPLUFMZVWMOJKB-QHCPKHFHSA-N 0 0 403.526 4.917 50 30 HJEARN C=CCn1c(=O)c2ccsc2nc1SCc1nc2ccccc2n1C(F)F ZINC000024989823 519162624 /nfs/dbraw/zinc/16/26/24/519162624.db2.gz RDKQHNWENKMQIL-UHFFFAOYSA-N 0 0 404.467 4.681 50 30 HJEARN C=CCn1c(SCc2noc(-c3ccc(C)cc3)n2)nc2sc(C)c(C)c2c1=O ZINC000036803083 519248977 /nfs/dbraw/zinc/24/89/77/519248977.db2.gz RVVCSIQCFCVPCX-UHFFFAOYSA-N 0 0 424.551 4.912 50 30 HJEARN CC(C)N(CCC#N)Cn1nc(Nc2cccc(Br)c2)sc1=S ZINC000057995759 519641469 /nfs/dbraw/zinc/64/14/69/519641469.db2.gz QQGBODJSKHSVML-UHFFFAOYSA-N 0 0 412.382 4.762 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccnc1 ZINC000019848613 520498807 /nfs/dbraw/zinc/49/88/07/520498807.db2.gz DLUAXWKOWKVCSL-VGSWGCGISA-N 0 0 422.912 4.660 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2csc(-c3ccccc3)n2)C1=O ZINC000025059385 520539584 /nfs/dbraw/zinc/53/95/84/520539584.db2.gz ZBGGHMZGCBGFOE-AQTBWJFISA-N 0 0 418.474 4.637 50 30 HJEARN CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc(Br)c1OC ZINC000001168945 520631127 /nfs/dbraw/zinc/63/11/27/520631127.db2.gz WYWMFFVINCDLFB-XFFZJAGNSA-N 0 0 402.335 4.580 50 30 HJEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000000688547 520812412 /nfs/dbraw/zinc/81/24/12/520812412.db2.gz QPKMSEUXAZUTRV-OAQYLSRUSA-N 0 0 415.518 4.903 50 30 HJEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019790714 520819906 /nfs/dbraw/zinc/81/99/06/520819906.db2.gz YSSHNMKQAZZMOK-HSZRJFAPSA-N 0 0 423.509 4.649 50 30 HJEARN CCOc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984312 520882828 /nfs/dbraw/zinc/88/28/28/520882828.db2.gz RGXPYDCRGUNZBX-UHFFFAOYSA-N 0 0 423.465 4.874 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2F)c(C)n1 ZINC000032972993 521649635 /nfs/dbraw/zinc/64/96/35/521649635.db2.gz PEEQRUKVVWFGRM-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2cccc(C)c2C)c(C)n1 ZINC000032973027 521650555 /nfs/dbraw/zinc/65/05/55/521650555.db2.gz GDZAHIDXDITPMC-UHFFFAOYSA-N 0 0 403.530 4.616 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972872 521650809 /nfs/dbraw/zinc/65/08/09/521650809.db2.gz IKZPXUVZASVISM-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972890 521650823 /nfs/dbraw/zinc/65/08/23/521650823.db2.gz ZWORPMBOQNGJLD-UHFFFAOYSA-N 0 0 403.530 4.616 50 30 HJEARN CCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1 ZINC000022941992 521696046 /nfs/dbraw/zinc/69/60/46/521696046.db2.gz DIEPRJNKJIPQKC-NQIIRXRSSA-N 0 0 416.660 4.830 50 30 HJEARN COc1cc(C(=O)/C(=C\c2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000033457342 522049468 /nfs/dbraw/zinc/04/94/68/522049468.db2.gz DCMWJEWVIDIZMI-SFQUDFHCSA-N 0 0 416.433 4.672 50 30 HJEARN COCc1cc(C)nc(N=NCc2cn(Cc3ccccc3)c3ccccc23)c1C#N ZINC000015018764 522918820 /nfs/dbraw/zinc/91/88/20/522918820.db2.gz QZXQRZDLPFTLEP-VYYCAZPPSA-N 0 0 409.493 4.857 50 30 HJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(C)c2)ccc1O ZINC000033321087 522958972 /nfs/dbraw/zinc/95/89/72/522958972.db2.gz DLYITVQHOKKESF-UZUQRXQVSA-N 0 0 416.477 4.964 50 30 HJEARN CCn1cc(/C=C2/Oc3cc(OC(=O)C4CC4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008993031 523304412 /nfs/dbraw/zinc/30/44/12/523304412.db2.gz HEEIAVKGHKCYRF-LSHDLFTRSA-N 0 0 403.434 4.601 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c(OC)c1 ZINC000020646932 523423026 /nfs/dbraw/zinc/42/30/26/523423026.db2.gz XVNJBHAHCONFDC-ZYTDIZHASA-N 0 0 423.509 4.504 50 30 HJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc1OC ZINC000012662816 523424723 /nfs/dbraw/zinc/42/47/23/523424723.db2.gz AWHVIPGBUAVPOO-CFRMEGHHSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N4CCCCC4)cc3C)S2)cc1 ZINC000015013280 523469050 /nfs/dbraw/zinc/46/90/50/523469050.db2.gz SGVVLBSLHUTXLS-RCCKNPSSSA-N 0 0 407.539 4.886 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2ccc(C)cc2)c1C ZINC000032973263 523637545 /nfs/dbraw/zinc/63/75/45/523637545.db2.gz BADMHKULTQSIMA-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC ZINC000021722165 524077188 /nfs/dbraw/zinc/07/71/88/524077188.db2.gz HOQVHPAXFBOEQD-JOCHJYFZSA-N 0 0 405.498 4.651 50 30 HJEARN Cc1cc(C)cc(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1 ZINC000020558884 524409544 /nfs/dbraw/zinc/40/95/44/524409544.db2.gz JFZMTAUAYCMDLY-HZHRSRAPSA-N 0 0 418.518 4.790 50 30 HJEARN Cc1cc(C)cc(NC(=NC(=O)c2cccnc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943091 524410259 /nfs/dbraw/zinc/41/02/59/524410259.db2.gz GJRIIPWCYFOXLB-UHFFFAOYSA-N 0 0 411.509 4.620 50 30 HJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccccc3C)S2(=O)=O)cc1 ZINC000020575665 524486065 /nfs/dbraw/zinc/48/60/65/524486065.db2.gz ADZYYVCVPLTAEI-MOSHPQCFSA-N 0 0 424.547 4.851 50 30 HJEARN COc1ccccc1[C@@H]1c2c(C)noc2NC2=C1C(=O)C[C@@H](c1ccccc1O)C2 ZINC000033321203 524764297 /nfs/dbraw/zinc/76/42/97/524764297.db2.gz ACUMNVXCNSPFHU-RCDICMHDSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccccc1[C@H]1c2c(C)noc2NC2=C1C(=O)C[C@@H](c1ccccc1O)C2 ZINC000033321202 524819003 /nfs/dbraw/zinc/81/90/03/524819003.db2.gz ACUMNVXCNSPFHU-FPTDNZKUSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000021660437 525277634 /nfs/dbraw/zinc/27/76/34/525277634.db2.gz WJSUDJIULZJKFK-GAJHUEQPSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2SCC(C)C)cc1 ZINC000032828901 525627222 /nfs/dbraw/zinc/62/72/22/525627222.db2.gz DDFZLADEHKUEFM-LJQANCHMSA-N 0 0 411.552 4.725 50 30 HJEARN COc1cccc(-c2csc(C3=C(N)N(c4ccc(C(C)C)cc4)CC3=O)n2)c1 ZINC000034769495 525719056 /nfs/dbraw/zinc/71/90/56/525719056.db2.gz AGCURQWXWMTKRA-UHFFFAOYSA-N 0 0 405.523 4.659 50 30 HJEARN Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 ZINC000041513876 525785901 /nfs/dbraw/zinc/78/59/01/525785901.db2.gz VACLZWHRQMVCJL-HNNXBMFYSA-N 0 0 405.504 4.653 50 30 HJEARN C[C@H](c1cccs1)N(C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 ZINC000032824028 526153542 /nfs/dbraw/zinc/15/35/42/526153542.db2.gz UTXAKMWAPQAEOH-QGZVFWFLSA-N 0 0 418.566 4.921 50 30 HJEARN C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020647246 526251603 /nfs/dbraw/zinc/25/16/03/526251603.db2.gz OFZIQMLPDKGXPI-OHHQFBAHSA-N 0 0 402.494 4.875 50 30 HJEARN N#CCCCSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000039974803 526447944 /nfs/dbraw/zinc/44/79/44/526447944.db2.gz OJHSCSGZLQENKU-UHFFFAOYSA-N 0 0 409.481 4.668 50 30 HJEARN N#CCc1ccc(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)cc1 ZINC000023327293 526483273 /nfs/dbraw/zinc/48/32/73/526483273.db2.gz UCDATBTXYVNHFC-UHFFFAOYSA-N 0 0 402.523 4.548 50 30 HJEARN N#C[C@]1([N+](=O)[O-])[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000020792128 526515843 /nfs/dbraw/zinc/51/58/43/526515843.db2.gz LJZAIKHZLGVBQT-AYEHBTSNSA-N 0 0 421.456 4.602 50 30 HJEARN Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)s1 ZINC000328590297 526595442 /nfs/dbraw/zinc/59/54/42/526595442.db2.gz FEMIKQMCAMPMPB-GJZGRUSLSA-N 0 0 408.527 4.763 50 30 HJEARN O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1ccco1 ZINC000001022625 527103762 /nfs/dbraw/zinc/10/37/62/527103762.db2.gz UNVNGZOHVWOEBJ-KPKJPENVSA-N 0 0 415.639 4.599 50 30 HJEARN Cc1nn(-c2ccccc2)c(C)c1NC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000016249462 527537637 /nfs/dbraw/zinc/53/76/37/527537637.db2.gz RPFRBOUTKVIFQT-MZJWZYIUSA-N 0 0 420.476 4.926 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(C)c1)Nc1cccc(C)c1C ZINC000032972406 527628209 /nfs/dbraw/zinc/62/82/09/527628209.db2.gz BEXGBAIOKUXHHF-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1F)Nc1ccc(C(C)C)cc1 ZINC000032972422 527629398 /nfs/dbraw/zinc/62/93/98/527629398.db2.gz WVNQUZFYAADROX-UHFFFAOYSA-N 0 0 421.520 4.698 50 30 HJEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC[C@H]1CO1 ZINC000095697020 527661894 /nfs/dbraw/zinc/66/18/94/527661894.db2.gz DRSDQADBHIDJCU-YFKPBYRVSA-N 0 0 420.165 4.531 50 30 HJEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000836149 557096457 /nfs/dbraw/zinc/09/64/57/557096457.db2.gz ZCCMBQJRBBVELA-MRXNPFEDSA-N 0 0 406.663 4.592 50 30 HJEARN COc1cc(OC)c(/C=C2\N=C(SCc3ccccc3)SC2=O)c(OC)c1 ZINC000001136466 557201480 /nfs/dbraw/zinc/20/14/80/557201480.db2.gz ZCELTLRHHAAWGO-WJDWOHSUSA-N 0 0 401.509 4.616 50 30 HJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC ZINC000001144102 557206353 /nfs/dbraw/zinc/20/63/53/557206353.db2.gz WYKKGWHMNJIOTO-UHFFFAOYSA-N 0 0 401.256 4.709 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(F)ccc1F ZINC000001148932 557209691 /nfs/dbraw/zinc/20/96/91/557209691.db2.gz JQPKVNIPHZZXAQ-MPBGBICISA-N 0 0 415.461 4.561 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000001445752 557266108 /nfs/dbraw/zinc/26/61/08/557266108.db2.gz GOLKKJBPZSEXAZ-NRFANRHFSA-N 0 0 403.503 4.878 50 30 HJEARN COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N ZINC000002070733 557307164 /nfs/dbraw/zinc/30/71/64/557307164.db2.gz PTPAOPUFFXSAIK-LICLKQGHSA-N 0 0 416.911 4.657 50 30 HJEARN O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002506455 557353461 /nfs/dbraw/zinc/35/34/61/557353461.db2.gz HSFUOKQQBLNNMY-NZTOXLHLSA-N 0 0 419.481 4.765 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)s1 ZINC000002753811 557379524 /nfs/dbraw/zinc/37/95/24/557379524.db2.gz GNDRAOBDUMXYSN-FQEVSTJZSA-N 0 0 419.612 4.957 50 30 HJEARN O=C(Cn1cc(/C=N/OCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 ZINC000004065310 557509075 /nfs/dbraw/zinc/50/90/75/557509075.db2.gz DTQNXMVAMMDTJB-VULFUBBASA-N 0 0 401.441 4.970 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004309703 557538776 /nfs/dbraw/zinc/53/87/76/557538776.db2.gz FUXOPWIEMIULTJ-YKSBVNFPSA-N 0 0 401.506 4.784 50 30 HJEARN CCCCN1C(=O)C(=O)C2C(c3ccccc3)=Nc3ccccc3N[C@]21c1ccccc1 ZINC000004409449 557552571 /nfs/dbraw/zinc/55/25/71/557552571.db2.gz WJHILRCZBQFECR-MHZLTWQESA-N 0 0 423.516 5.000 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@@H](c3ccccc3)C12 ZINC000004575908 557569346 /nfs/dbraw/zinc/56/93/46/557569346.db2.gz CIMMEVBORHJIKT-FQEVSTJZSA-N 0 0 406.486 4.732 50 30 HJEARN O=C(/C=C1\C(=O)Nc2c1cccc2C(F)(F)F)c1ccc(Br)s1 ZINC000005059858 557632292 /nfs/dbraw/zinc/63/22/92/557632292.db2.gz AWVBTXXDGFHKJA-VURMDHGXSA-N 0 0 402.191 4.748 50 30 HJEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NN1C(=S)N=NC1c1ccc(C)cc1 ZINC000005417052 557652474 /nfs/dbraw/zinc/65/24/74/557652474.db2.gz PDXCJSZQCUYJFF-WSDLNYQXSA-N 0 0 408.918 4.572 50 30 HJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000005817202 557676182 /nfs/dbraw/zinc/67/61/82/557676182.db2.gz OWNMBQXXFRQTMN-GOSISDBHSA-N 0 0 419.506 4.619 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006382584 557700803 /nfs/dbraw/zinc/70/08/03/557700803.db2.gz UIWGSDDQEZVHHW-OAQYLSRUSA-N 0 0 405.425 4.814 50 30 HJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000006812968 557724394 /nfs/dbraw/zinc/72/43/94/557724394.db2.gz ORVVFGBOCKZPHU-NRFANRHFSA-N 0 0 407.510 4.517 50 30 HJEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O ZINC000006819422 557724821 /nfs/dbraw/zinc/72/48/21/557724821.db2.gz YIFCCCRFFMMKSL-OLZOCXBDSA-N 0 0 417.914 4.510 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC ZINC000003018596 557781499 /nfs/dbraw/zinc/78/14/99/557781499.db2.gz YBFMAMVSHKMBRP-QGZVFWFLSA-N 0 0 424.324 4.779 50 30 HJEARN Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCCC[C@@H]3C)c2)cc1F ZINC000003022993 557781841 /nfs/dbraw/zinc/78/18/41/557781841.db2.gz IMGZGBKHTIEVPU-LIRRHRJNSA-N 0 0 422.497 4.767 50 30 HJEARN Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@@H]3CCCC[C@H]3C)c2)cc1F ZINC000003022992 557781876 /nfs/dbraw/zinc/78/18/76/557781876.db2.gz IMGZGBKHTIEVPU-AUUYWEPGSA-N 0 0 422.497 4.767 50 30 HJEARN C[C@@H]1CS/C(=C(/C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)c2ccccc2)S1 ZINC000008383517 557784935 /nfs/dbraw/zinc/78/49/35/557784935.db2.gz MDHMZIAUYCNGQE-IKSCSESXSA-N 0 0 410.516 4.961 50 30 HJEARN CCCCCCCNC(=O)C(C#N)=NNc1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000008385549 557785133 /nfs/dbraw/zinc/78/51/33/557785133.db2.gz ZDVMWBGKKNVMQK-ANYBSYGZSA-N 0 0 402.502 4.608 50 30 HJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008415436 557787165 /nfs/dbraw/zinc/78/71/65/557787165.db2.gz ICDQVGJOUYGNEB-OAQYLSRUSA-N 0 0 423.463 4.603 50 30 HJEARN Cc1cc(C)n(-c2nc(N=NCc3cccs3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000008456267 557791480 /nfs/dbraw/zinc/79/14/80/557791480.db2.gz VODVLUIDHYTOTI-SRZZPIQSSA-N 0 0 424.921 4.579 50 30 HJEARN COc1ccc(-c2c(C#N)cnc3c(/N=N\c4ccccc4Cl)c(N)nn32)cc1 ZINC000097411223 557799321 /nfs/dbraw/zinc/79/93/21/557799321.db2.gz HKGVOLXYUMFMRY-QPLCGJKRSA-N 0 0 403.833 4.928 50 30 HJEARN CNc1ccc(Br)cc(C(=O)/C=C\c2ccc(Br)cc2)c1=O ZINC000097474782 557809373 /nfs/dbraw/zinc/80/93/73/557809373.db2.gz ZRHWMTWZPROCCK-WTKPLQERSA-N 0 0 423.104 4.510 50 30 HJEARN CN(C)c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000009261337 557833385 /nfs/dbraw/zinc/83/33/85/557833385.db2.gz KTEKNOAICZBPES-MHWRWJLKSA-N 0 0 420.307 4.546 50 30 HJEARN CCOc1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 ZINC000009261637 557833410 /nfs/dbraw/zinc/83/34/10/557833410.db2.gz MRRIFFWPSOWTMS-LPYMAVHISA-N 0 0 423.429 4.755 50 30 HJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009274102 557834348 /nfs/dbraw/zinc/83/43/48/557834348.db2.gz USAPVZRYOZBWHN-LJQANCHMSA-N 0 0 420.490 4.633 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009335243 557837604 /nfs/dbraw/zinc/83/76/04/557837604.db2.gz YCNFHXGDWBFPRC-DJUDNFEDSA-N 0 0 417.893 4.625 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc(F)c1 ZINC000009332029 557837678 /nfs/dbraw/zinc/83/76/78/557837678.db2.gz ZMCOZEBHXBMRDZ-HXUWFJFHSA-N 0 0 404.445 4.723 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000019731658 558259499 /nfs/dbraw/zinc/25/94/99/558259499.db2.gz JKHXUIURPVCNQK-XMMPIXPASA-N 0 0 417.505 4.797 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000019770310 558279194 /nfs/dbraw/zinc/27/91/94/558279194.db2.gz WVTRIZUMGGLEJA-KSFYIVLOSA-N 0 0 423.896 4.580 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000019770311 558279228 /nfs/dbraw/zinc/27/92/28/558279228.db2.gz WVTRIZUMGGLEJA-AOMKIAJQSA-N 0 0 423.896 4.580 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccn1 ZINC000019771373 558279946 /nfs/dbraw/zinc/27/99/46/558279946.db2.gz CYBCFJRGGJTLER-MWTRTKDXSA-N 0 0 422.912 4.660 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1 ZINC000019799701 558285374 /nfs/dbraw/zinc/28/53/74/558285374.db2.gz WAYXGLQGJURRTP-ZUOKHONESA-N 0 0 415.461 4.561 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019830856 558291528 /nfs/dbraw/zinc/29/15/28/558291528.db2.gz SNMZPUBFKFAOLY-NTKDMRAZSA-N 0 0 417.505 4.705 50 30 HJEARN C/C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000019850203 558295421 /nfs/dbraw/zinc/29/54/21/558295421.db2.gz VBRMXZXPZNWJMH-QOMWVZHYSA-N 0 0 414.509 4.726 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1OC ZINC000019867032 558298858 /nfs/dbraw/zinc/29/88/58/558298858.db2.gz XYYPSQBCWSEZLD-OYHNWAKOSA-N 0 0 423.534 4.681 50 30 HJEARN O=S(=O)(N=C(Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 ZINC000012378362 558392832 /nfs/dbraw/zinc/39/28/32/558392832.db2.gz LJLBJSFICWVYIK-UHFFFAOYSA-N 0 0 415.312 4.697 50 30 HJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1 ZINC000004356623 558444928 /nfs/dbraw/zinc/44/49/28/558444928.db2.gz JTJWWLLTNMTLKK-UHFFFAOYSA-N 0 0 422.529 4.675 50 30 HJEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000012986118 558495494 /nfs/dbraw/zinc/49/54/94/558495494.db2.gz AQEDLPYVDTYNCO-HXUWFJFHSA-N 0 0 423.875 4.762 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000013118815 558516798 /nfs/dbraw/zinc/51/67/98/558516798.db2.gz GVOVVJTUXJVSPJ-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000013118816 558516819 /nfs/dbraw/zinc/51/68/19/558516819.db2.gz GVOVVJTUXJVSPJ-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN COc1ccccc1NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000013125472 558518260 /nfs/dbraw/zinc/51/82/60/558518260.db2.gz GEPOQGVAQCXBOT-UHFFFAOYSA-N 0 0 400.887 4.596 50 30 HJEARN N#Cc1c(Cl)nc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1Cl ZINC000004413702 558524114 /nfs/dbraw/zinc/52/41/14/558524114.db2.gz KRFCWRAQVHSAMH-PTXOJBNSSA-N 0 0 405.028 4.921 50 30 HJEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 ZINC000013510626 558535678 /nfs/dbraw/zinc/53/56/78/558535678.db2.gz QTQZDKBWESGGBV-GUDVDZBRSA-N 0 0 408.546 4.843 50 30 HJEARN CCOC(=O)c1ccc(N=NC(C)c2ccc3c4c(cccc42)CC3)c([N+](=O)[O-])c1 ZINC000004519741 558638324 /nfs/dbraw/zinc/63/83/24/558638324.db2.gz GTCGIUUJGAMSAX-ZVHZXABRSA-N 0 0 403.438 4.859 50 30 HJEARN C#CCN(Cc1cccnc1)C(=O)NCC1(c2cccc(C(F)(F)F)c2)CCCC1 ZINC000072270191 558673041 /nfs/dbraw/zinc/67/30/41/558673041.db2.gz NQIMZFPYIWSYNV-UHFFFAOYSA-N 0 0 415.459 4.757 50 30 HJEARN C#CCN(Cc1ccco1)C(=O)N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21 ZINC000072274346 558699836 /nfs/dbraw/zinc/69/98/36/558699836.db2.gz CPNQBRPAAPQIEC-LJQANCHMSA-N 0 0 409.486 4.765 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1C ZINC000017084939 558815877 /nfs/dbraw/zinc/81/58/77/558815877.db2.gz VFLISNUXPQBUDM-ZPKJPUMHSA-N 0 0 407.539 4.758 50 30 HJEARN CC(=O)c1ccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000017729381 558827738 /nfs/dbraw/zinc/82/77/38/558827738.db2.gz NOUJRDUWSULRBZ-UHFFFAOYSA-N 0 0 412.898 4.790 50 30 HJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000017750174 558827948 /nfs/dbraw/zinc/82/79/48/558827948.db2.gz MXGCRUOAEPUMHN-HXUWFJFHSA-N 0 0 404.853 4.514 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccsc2)nc1 ZINC000018101919 558831265 /nfs/dbraw/zinc/83/12/65/558831265.db2.gz FELNKBDMFSZTPC-HXUWFJFHSA-N 0 0 407.539 4.694 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000018152163 558832317 /nfs/dbraw/zinc/83/23/17/558832317.db2.gz SVQSYVYMMWHYPY-HSZRJFAPSA-N 0 0 413.473 4.782 50 30 HJEARN Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)C[C@H](c3cccc(C)c3)CC1=N2 ZINC000018222437 558834118 /nfs/dbraw/zinc/83/41/18/558834118.db2.gz UOKMLRRJXCYBRS-IVZQSRNASA-N 0 0 406.436 4.589 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000019138008 558846471 /nfs/dbraw/zinc/84/64/71/558846471.db2.gz BQONSNKJBVVGTG-LJQANCHMSA-N 0 0 419.506 4.753 50 30 HJEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000097953933 558865459 /nfs/dbraw/zinc/86/54/59/558865459.db2.gz JFWWJBRSBPGHSC-IBGZPJMESA-N 0 0 408.546 4.987 50 30 HJEARN O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3ccc(Br)cc3)[C@H]12 ZINC000019375095 558881443 /nfs/dbraw/zinc/88/14/43/558881443.db2.gz CHEPCDKUSNNHAA-QUCCMNQESA-N 0 0 406.279 4.855 50 30 HJEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000004696126 558905928 /nfs/dbraw/zinc/90/59/28/558905928.db2.gz SIJKBGQCUWNHSL-WJDWOHSUSA-N 0 0 401.484 4.701 50 30 HJEARN N#Cc1c(N)c(C#N)c(-c2ccc3c(c2)OCO3)cc1-c1ccc(Br)cc1 ZINC000022130498 558995101 /nfs/dbraw/zinc/99/51/01/558995101.db2.gz ZUSVESOAAYODPO-UHFFFAOYSA-N 0 0 418.250 4.837 50 30 HJEARN CCCCCCCC(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 ZINC000097999293 559012575 /nfs/dbraw/zinc/01/25/75/559012575.db2.gz HPKCCLOCJHZFEJ-HSZRJFAPSA-N 0 0 408.546 4.711 50 30 HJEARN N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153773 559021812 /nfs/dbraw/zinc/02/18/12/559021812.db2.gz NZXPDIWSVYXQBH-UHFFFAOYSA-N 0 0 417.534 4.586 50 30 HJEARN CCOc1cc2c(cc1/C=C1\S/C(=N\c3cc(Cl)ccc3C)NC1=O)OCO2 ZINC000033291790 559045958 /nfs/dbraw/zinc/04/59/58/559045958.db2.gz JVSUCIOYUFXSMF-WSVATBPTSA-N 0 0 416.886 4.667 50 30 HJEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCCC1 ZINC000033324458 559058249 /nfs/dbraw/zinc/05/82/49/559058249.db2.gz OOMCATORXQSCLR-UHFFFAOYSA-N 0 0 414.259 4.748 50 30 HJEARN CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000011371452 559067013 /nfs/dbraw/zinc/06/70/13/559067013.db2.gz MYFUTAICNPZNHU-GOSISDBHSA-N 0 0 404.297 4.648 50 30 HJEARN CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466959 559118942 /nfs/dbraw/zinc/11/89/42/559118942.db2.gz PYEJOGOZDWRRER-XAEZOWLJSA-N 0 0 418.902 4.687 50 30 HJEARN CCCN1C(=O)/C(=C/c2cccc(OCC)c2O)S/C1=N/c1ccc(OC)cc1 ZINC000097466976 559118953 /nfs/dbraw/zinc/11/89/53/559118953.db2.gz DDEWMRMAJKRPQH-UVOXWLTBSA-N 0 0 412.511 4.814 50 30 HJEARN CCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100004882 559128409 /nfs/dbraw/zinc/12/84/09/559128409.db2.gz UUOXFSGUDWOLKC-NRFANRHFSA-N 0 0 412.526 4.945 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000100136521 559130228 /nfs/dbraw/zinc/13/02/28/559130228.db2.gz LHWHTHPHLLMGFB-OPAMFIHVSA-N 0 0 423.534 4.769 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000100150295 559130814 /nfs/dbraw/zinc/13/08/14/559130814.db2.gz IFSRQCTWRBQEFE-GOSISDBHSA-N 0 0 413.395 4.837 50 30 HJEARN CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000044146087 559136865 /nfs/dbraw/zinc/13/68/65/559136865.db2.gz XUSDVLHKNBOGJY-FYYLOGMGSA-N 0 0 422.566 4.806 50 30 in-vitro HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccccc1Cl ZINC000004919892 559204799 /nfs/dbraw/zinc/20/47/99/559204799.db2.gz 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Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000005410145 560583741 /nfs/dbraw/zinc/58/37/41/560583741.db2.gz WUKWGICQGWMTSL-PTHMFHIQSA-N 0 0 403.507 4.665 50 30 HJEARN Cc1sc2nc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c2c1C ZINC000005428829 560586178 /nfs/dbraw/zinc/58/61/78/560586178.db2.gz NZSXWSGRUVLJBY-UHFFFAOYSA-N 0 0 414.581 4.769 50 30 HJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cccc2nccnc12 ZINC000005461429 560591793 /nfs/dbraw/zinc/59/17/93/560591793.db2.gz BOWFTLZOVWJJHZ-CCVNUDIWSA-N 0 0 405.465 4.619 50 30 HJEARN CCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2C1=O ZINC000003375451 560595438 /nfs/dbraw/zinc/59/54/38/560595438.db2.gz HFOORXOEJNNEEM-UHFFFAOYSA-N 0 0 424.456 4.841 50 30 HJEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000005483149 560596455 /nfs/dbraw/zinc/59/64/55/560596455.db2.gz YPNMUWBCZPEHRD-FQEVSTJZSA-N 0 0 417.480 4.991 50 30 HJEARN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1c(F)cccc1Cl ZINC000005521103 560605356 /nfs/dbraw/zinc/60/53/56/560605356.db2.gz DZGBMZWTFJLJJA-ZVBGSRNCSA-N 0 0 406.870 4.511 50 30 HJEARN N#Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000005603188 560629551 /nfs/dbraw/zinc/62/95/51/560629551.db2.gz XWMSOWUENZYUSS-OFVILXPXSA-N 0 0 409.445 4.572 50 30 HJEARN CCOc1ccc(Oc2ccc(NC(=O)COc3ccc(C#N)cc3OC)cc2)cc1 ZINC000005629893 560634883 /nfs/dbraw/zinc/63/48/83/560634883.db2.gz RKPWTCJMZAMOMC-UHFFFAOYSA-N 0 0 418.449 4.775 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2ccccc2o1 ZINC000004777257 560736521 /nfs/dbraw/zinc/73/65/21/560736521.db2.gz GAFHLVZBBMREJX-UHFFFAOYSA-N 0 0 408.458 4.747 50 30 HJEARN CC(C)(C)c1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O ZINC000018200419 560782967 /nfs/dbraw/zinc/78/29/67/560782967.db2.gz PJUITQBRDZSQDN-KRWDZBQOSA-N 0 0 409.530 4.980 50 30 HJEARN O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)c1cc3c(cc1N2)OCO3 ZINC000018199372 560783700 /nfs/dbraw/zinc/78/37/00/560783700.db2.gz WSQBLHJGJFXWBB-IBGZPJMESA-N 0 0 416.246 4.881 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102601990 560817718 /nfs/dbraw/zinc/81/77/18/560817718.db2.gz ITUNQFROUGPCTJ-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102709931 560820974 /nfs/dbraw/zinc/82/09/74/560820974.db2.gz CBWPRSAGSMRGQK-WOOAAIBNSA-N 0 0 416.458 4.824 50 30 HJEARN CCCCCCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102772867 560825267 /nfs/dbraw/zinc/82/52/67/560825267.db2.gz YHLYGMXWMSYYON-UHFFFAOYSA-N 0 0 416.587 4.564 50 30 HJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102803856 560826649 /nfs/dbraw/zinc/82/66/49/560826649.db2.gz YIKMGGFYGJEZGB-LFVOPCPISA-N 0 0 419.506 4.596 50 30 HJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102857804 560831083 /nfs/dbraw/zinc/83/10/83/560831083.db2.gz BWTAEHPYBOAJDO-MOBKVPTQSA-N 0 0 416.452 4.518 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000102864270 560832432 /nfs/dbraw/zinc/83/24/32/560832432.db2.gz KDGCNAUPFDFQEG-WOOAAIBNSA-N 0 0 422.481 4.834 50 30 HJEARN COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000103102070 560837685 /nfs/dbraw/zinc/83/76/85/560837685.db2.gz HOYKDQVPQGQWCL-MHWRWJLKSA-N 0 0 401.871 4.508 50 30 HJEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)c(Cl)c2)cc1 ZINC000046127232 568428807 /nfs/dbraw/zinc/42/88/07/568428807.db2.gz ZWQUXSHCQXHPHG-UHFFFAOYSA-N 0 0 422.916 4.840 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Br)c2)cc1 ZINC000046128521 568429028 /nfs/dbraw/zinc/42/90/28/568429028.db2.gz JRBHCRARXCITIM-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN Cc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NC[C@H]2CCCO2)c1C ZINC000046131594 568429415 /nfs/dbraw/zinc/42/94/15/568429415.db2.gz ZPZQVDQFDOVVOC-GOSISDBHSA-N 0 0 419.447 4.699 50 30 HJEARN C=CCNC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 ZINC000002677503 568453891 /nfs/dbraw/zinc/45/38/91/568453891.db2.gz IGKKOTXGOWVDTJ-UHFFFAOYSA-N 0 0 419.344 4.558 50 30 HJEARN N#Cc1c(SCC(=O)Nc2ccccn2)nc(-c2cccs2)cc1C(F)(F)F ZINC000000706048 568463459 /nfs/dbraw/zinc/46/34/59/568463459.db2.gz HXGQTJZGWONYSH-UHFFFAOYSA-N 0 0 420.441 4.826 50 30 HJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C)o2)C4=O)cc1 ZINC000604405109 568492475 /nfs/dbraw/zinc/49/24/75/568492475.db2.gz WVNSLBYTBHLOQU-HDOAHBKWSA-N 0 0 402.402 4.654 50 30 biogenic HJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(SC)c1 ZINC000002861731 568509171 /nfs/dbraw/zinc/50/91/71/568509171.db2.gz MLEQUPKMRLZIQE-UHFFFAOYSA-N 0 0 410.568 4.508 50 30 HJEARN O=C(Nc1ccccc1)ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020219070 568594932 /nfs/dbraw/zinc/59/49/32/568594932.db2.gz SBIRFXTULOYGEW-UHFFFAOYSA-N 0 0 412.799 4.959 50 30 HJEARN Cc1ccc(C)c(-c2nn(CN(C)Cc3ccc(C#N)cc3)c(=O)c3ccccc32)c1 ZINC000095349870 568600758 /nfs/dbraw/zinc/60/07/58/568600758.db2.gz KGJGTGODCUOAHC-UHFFFAOYSA-N 0 0 408.505 4.642 50 30 HJEARN N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 ZINC000095506002 568635076 /nfs/dbraw/zinc/63/50/76/568635076.db2.gz NOMXCHZGLSOKRM-HXUWFJFHSA-N 0 0 400.457 4.614 50 30 HJEARN C[C@H]1CN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)C[C@H](C)O1 ZINC000012418907 568719083 /nfs/dbraw/zinc/71/90/83/568719083.db2.gz SEMHRJDSIHDTMZ-KBPBESRZSA-N 0 0 413.861 4.652 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)sc1C ZINC000005800389 568735296 /nfs/dbraw/zinc/73/52/96/568735296.db2.gz RMSBFYPVLDEBNC-GOSISDBHSA-N 0 0 408.454 4.682 50 30 HJEARN C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000254305113 568756371 /nfs/dbraw/zinc/75/63/71/568756371.db2.gz MDTBKPVVPCIBIT-KVBIGVKQSA-N 0 0 416.945 4.918 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)c(C#N)c1C ZINC000000995277 568759830 /nfs/dbraw/zinc/75/98/30/568759830.db2.gz MQYJPIQZBPTUMU-ZHACJKMWSA-N 0 0 401.919 4.716 50 30 HJEARN Cn1c(Sc2c3c(c(C#N)c4nc5ccccc5n42)CCC3)nnc1-c1ccccc1 ZINC000001035343 568764079 /nfs/dbraw/zinc/76/40/79/568764079.db2.gz FICPBTMIXHAWLV-UHFFFAOYSA-N 0 0 422.517 4.795 50 30 HJEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000001068110 568766733 /nfs/dbraw/zinc/76/67/33/568766733.db2.gz VDPYSWFUAYKLLP-FQEVSTJZSA-N 0 0 407.466 4.708 50 30 HJEARN N#Cc1cnc(Cl)c(NS(=O)(=O)c2ccc3c(Cl)ccc(Cl)c3c2)c1 ZINC000225606042 568775847 /nfs/dbraw/zinc/77/58/47/568775847.db2.gz IEVDVVIQBPAXBP-UHFFFAOYSA-N 0 0 412.685 4.867 50 30 HJEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000002670936 568800449 /nfs/dbraw/zinc/80/04/49/568800449.db2.gz IPKVYVOBVPAXFH-KCOUNZPASA-N 0 0 409.555 4.592 50 30 HJEARN COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc21)Cc1ccc(C)cc1 ZINC000002722433 568803256 /nfs/dbraw/zinc/80/32/56/568803256.db2.gz ISOHVEZFLXIKDO-UHFFFAOYSA-N 0 0 413.562 4.901 50 30 HJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(F)cc2Cl)o1 ZINC000002790036 568809144 /nfs/dbraw/zinc/80/91/44/568809144.db2.gz KZCBOEHCTXNWTE-QPSGOUHRSA-N 0 0 416.812 4.784 50 30 HJEARN O=C1C[C@H](Nc2ccc(Br)cc2)C=C1Nc1ccc(Br)cc1 ZINC000003199682 568861322 /nfs/dbraw/zinc/86/13/22/568861322.db2.gz VOXWBVDWSPYGKT-OAHLLOKOSA-N 0 0 422.120 4.961 50 30 HJEARN C=CCc1ccccc1OCCn1cc(C=C2SC(=S)NC2=O)c2ccccc21 ZINC000001205401 568823726 /nfs/dbraw/zinc/82/37/26/568823726.db2.gz RGWZQVXFLPNQOU-STZFKDTASA-N 0 0 420.559 4.938 50 30 HJEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000005902303 568828909 /nfs/dbraw/zinc/82/89/09/568828909.db2.gz XECIXJRGMCJXPR-UHFFFAOYSA-N 0 0 404.417 4.700 50 30 HJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 ZINC000005907741 568829264 /nfs/dbraw/zinc/82/92/64/568829264.db2.gz KCVWJDPGUYZGCF-CFRMEGHHSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C)cc2)c1 ZINC000003031378 568844775 /nfs/dbraw/zinc/84/47/75/568844775.db2.gz HVVNYWNJLMCMQR-UHFFFAOYSA-N 0 0 424.497 4.768 50 30 HJEARN C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S ZINC000003196874 568861132 /nfs/dbraw/zinc/86/11/32/568861132.db2.gz SPDNQZLTBBTUCV-UHFFFAOYSA-N 0 0 417.306 4.634 50 30 HJEARN CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000003226432 568864057 /nfs/dbraw/zinc/86/40/57/568864057.db2.gz OWQQHHVTHGGZJV-UHFFFAOYSA-N 0 0 413.477 4.900 50 30 HJEARN C[C@@H](NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000003253854 568868111 /nfs/dbraw/zinc/86/81/11/568868111.db2.gz RTSGDVZEQSRHFR-QGZVFWFLSA-N 0 0 416.502 4.744 50 30 HJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccsc2)CC(=O)O3)C1=O ZINC000263585527 568878558 /nfs/dbraw/zinc/87/85/58/568878558.db2.gz JQSRBZGNYBHUMS-DZGUVLCISA-N 0 0 404.443 4.814 50 30 biogenic HJEARN N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc32)c1 ZINC000003316926 568879518 /nfs/dbraw/zinc/87/95/18/568879518.db2.gz AJJVEJHCVFZNMM-UHFFFAOYSA-N 0 0 413.458 4.630 50 30 HJEARN N#Cc1ccccc1NC(=O)CNc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1 ZINC000003413494 568898681 /nfs/dbraw/zinc/89/86/81/568898681.db2.gz NWAOXDQPBRIFNQ-FQEVSTJZSA-N 0 0 400.869 4.918 50 30 HJEARN C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3 ZINC000001247523 568908659 /nfs/dbraw/zinc/90/86/59/568908659.db2.gz LNOXPASITUJKFO-UHFFFAOYSA-N 0 0 407.539 4.609 50 30 HJEARN C=CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1C1CCCCC1 ZINC000003485638 568908843 /nfs/dbraw/zinc/90/88/43/568908843.db2.gz ZUUHWUQRMIOBQR-UHFFFAOYSA-N 0 0 404.967 4.574 50 30 HJEARN O=S(=O)(Nc1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000001384310 568922199 /nfs/dbraw/zinc/92/21/99/568922199.db2.gz USOBMGNXBPSHHD-UHFFFAOYSA-N 0 0 412.308 4.650 50 30 HJEARN C=CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000012733691 568923915 /nfs/dbraw/zinc/92/39/15/568923915.db2.gz SMGOBAQKOMUWMW-UHFFFAOYSA-N 0 0 414.836 4.607 50 30 HJEARN N#Cc1ccc(Oc2ccc(/C=N/OC(=O)c3cccc(C(F)(F)F)c3)cn2)cc1 ZINC000001397907 568925819 /nfs/dbraw/zinc/92/58/19/568925819.db2.gz ABIYMMAZFMIMLD-UVHMKAGCSA-N 0 0 411.339 4.955 50 30 HJEARN C=C(Br)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 ZINC000058377803 568928655 /nfs/dbraw/zinc/92/86/55/568928655.db2.gz MFLZTPGWCXUQKR-UHFFFAOYSA-N 0 0 411.708 4.692 50 30 HJEARN CCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000004083607 568939362 /nfs/dbraw/zinc/93/93/62/568939362.db2.gz QMWIFRGRMGOLIY-JAWGUTFFSA-N 0 0 400.559 4.998 50 30 biogenic HJEARN N#Cc1ccc(Cc2cnc(NC(=O)CCc3ncc(-c4ccccc4)o3)s2)cc1 ZINC000012775005 568953677 /nfs/dbraw/zinc/95/36/77/568953677.db2.gz LYIJTRFSIPVRCC-UHFFFAOYSA-N 0 0 414.490 4.832 50 30 HJEARN COc1ccc(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000004269974 568956570 /nfs/dbraw/zinc/95/65/70/568956570.db2.gz OIXHAMQDSIDRPE-UHFFFAOYSA-N 0 0 416.506 4.715 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccc(O)cc4)nn3[C@H]2c2ccccc2Cl)C1 ZINC000004279869 568958644 /nfs/dbraw/zinc/95/86/44/568958644.db2.gz ZMKBFYCMNLUMNQ-FQEVSTJZSA-N 0 0 420.900 4.962 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccs1)N(C(=O)CC)c1ccccc1-2 ZINC000003637602 568963127 /nfs/dbraw/zinc/96/31/27/568963127.db2.gz LAOARMZZYNMPFE-LJQANCHMSA-N 0 0 410.524 4.712 50 30 HJEARN C=CCNC(=S)NCc1c(Cl)cccc1O[C@@H]1C[C@@]2(C(C)C)CC[C@]1(C)O2 ZINC000004110240 568963323 /nfs/dbraw/zinc/96/33/23/568963323.db2.gz XLRVJAYDQBPAOZ-HLAWJBBLSA-N 0 0 408.995 4.605 50 30 HJEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000005235743 568964958 /nfs/dbraw/zinc/96/49/58/568964958.db2.gz XQGBYRJTMLLLRI-INIZCTEOSA-N 0 0 410.315 4.774 50 30 HJEARN C=CCn1c(SCC(=O)c2c(C)n(C)c3ccccc32)nnc1-c1ccccc1O ZINC000007462485 568969143 /nfs/dbraw/zinc/96/91/43/568969143.db2.gz FWWQZAMVUWGNMQ-UHFFFAOYSA-N 0 0 418.522 4.612 50 30 HJEARN COc1cc(Br)c(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000005129849 568983806 /nfs/dbraw/zinc/98/38/06/568983806.db2.gz UZFTUYJKGNTMDM-VOTSOKGWSA-N 0 0 406.232 4.579 50 30 HJEARN N#Cc1c(N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000001450866 568986087 /nfs/dbraw/zinc/98/60/87/568986087.db2.gz ZIISYLPVJSRRQW-OAHLLOKOSA-N 0 0 418.733 4.630 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccccc1OC ZINC000006077408 568993102 /nfs/dbraw/zinc/99/31/02/568993102.db2.gz XCFCYZZECARZCG-UHFFFAOYSA-N 0 0 405.932 4.830 50 30 HJEARN CN(C)c1ccc([C@H](CNC(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc32)cc1 ZINC000008395684 568999420 /nfs/dbraw/zinc/99/94/20/568999420.db2.gz ABBQWZPWEPPRFH-QHCPKHFHSA-N 0 0 408.505 4.667 50 30 HJEARN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OCC)c1 ZINC000013800032 569000603 /nfs/dbraw/zinc/00/06/03/569000603.db2.gz WIWRVLXQJQDEQO-JWGURIENSA-N 0 0 403.478 4.827 50 30 HJEARN CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccncc2)cc1 ZINC000006106906 569002143 /nfs/dbraw/zinc/00/21/43/569002143.db2.gz OXPZYTRGACLGAR-UHFFFAOYSA-N 0 0 413.506 4.892 50 30 HJEARN C=CCCC(=O)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 ZINC000014958737 569004208 /nfs/dbraw/zinc/00/42/08/569004208.db2.gz LTDPJBLUCPYVTO-UHFFFAOYSA-N 0 0 401.510 4.978 50 30 HJEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccncc1 ZINC000016788654 569005416 /nfs/dbraw/zinc/00/54/16/569005416.db2.gz NAJVEEDCJGUNSE-UHFFFAOYSA-N 0 0 413.934 4.609 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(F)c1)N(C(=O)CC)c1ccccc1-2 ZINC000002122471 569006995 /nfs/dbraw/zinc/00/69/95/569006995.db2.gz ADHFVXFTTWTCQK-OAQYLSRUSA-N 0 0 422.485 4.790 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O ZINC000002236003 569007084 /nfs/dbraw/zinc/00/70/84/569007084.db2.gz ATXWBXTVJUMFCJ-UHFFFAOYSA-N 0 0 419.959 4.645 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(Cl)c1 ZINC000002444841 569007375 /nfs/dbraw/zinc/00/73/75/569007375.db2.gz DBSDVKAHDRSBCX-UHFFFAOYSA-N 0 0 420.872 4.794 50 30 HJEARN N#Cc1ccccc1Cn1c2ccccc2nc1C(=O)c1ccc(Br)cc1 ZINC000015861628 569015579 /nfs/dbraw/zinc/01/55/79/569015579.db2.gz FPIYFIIPLOIADN-UHFFFAOYSA-N 0 0 416.278 4.950 50 30 HJEARN C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2)N1 ZINC000102072308 569027744 /nfs/dbraw/zinc/02/77/44/569027744.db2.gz WNCRTYPDNHYQJV-ICSRJNTNSA-N 0 0 417.372 4.896 50 30 HJEARN C[C@@H](C(=O)c1ccc(-c2ccccc2F)cc1)N1CCN(c2ccc(C#N)cc2)CC1 ZINC000035590093 569045341 /nfs/dbraw/zinc/04/53/41/569045341.db2.gz FSNKZASDKGYVEA-IBGZPJMESA-N 0 0 413.496 4.758 50 30 HJEARN C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000013011327 569050564 /nfs/dbraw/zinc/05/05/64/569050564.db2.gz ZVNFIOXPQRDDNR-GOSISDBHSA-N 0 0 404.535 4.822 50 30 HJEARN N#C[C@H](c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000239164946 569053998 /nfs/dbraw/zinc/05/39/98/569053998.db2.gz NFJDLFJJBCGKDP-XZOQPEGZSA-N 0 0 416.322 5.865 50 30 HJEARN C[C@@H]1[C@H]2CCCC[C@@]2(C#N)N(Cc2ccccc2C(F)(F)F)[C@@]2(C#N)CCCC[C@@H]12 ZINC000239412348 569054290 /nfs/dbraw/zinc/05/42/90/569054290.db2.gz SOTMWCFQLUSXKP-DEPSUTINSA-N 0 0 415.503 6.062 50 30 HJEARN N#C[C@]1([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000245311008 569055638 /nfs/dbraw/zinc/05/56/38/569055638.db2.gz LJZAIKHZLGVBQT-IWOFBJJHSA-N 0 0 421.456 4.602 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)CCCC3 ZINC000001831776 569056349 /nfs/dbraw/zinc/05/63/49/569056349.db2.gz JUWRIJACNUATCI-UHFFFAOYSA-N 0 0 422.579 4.505 50 30 HJEARN COC(=O)c1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000001837796 569056475 /nfs/dbraw/zinc/05/64/75/569056475.db2.gz ATFJIOFVWHXSTI-NTEUORMPSA-N 0 0 407.278 4.672 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc2ccccc2o1 ZINC000006479519 569059252 /nfs/dbraw/zinc/05/92/52/569059252.db2.gz AJWYMDGJTVGYDL-UHFFFAOYSA-N 0 0 404.495 4.917 50 30 HJEARN CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000006490403 569059896 /nfs/dbraw/zinc/05/98/96/569059896.db2.gz TVLWZICAUBYREL-UHFFFAOYSA-N 0 0 402.475 4.529 50 30 HJEARN Cc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc1 ZINC000064473775 569063877 /nfs/dbraw/zinc/06/38/77/569063877.db2.gz YTULTJMEUHBGCJ-UHFFFAOYSA-N 0 0 418.928 4.601 50 30 HJEARN COc1cccc(-n2c(S[C@@H](C)C#N)nc3sc4c(c3c2=O)CCCCC4)c1 ZINC000006585242 569068024 /nfs/dbraw/zinc/06/80/24/569068024.db2.gz 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COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000006786748 569121758 /nfs/dbraw/zinc/12/17/58/569121758.db2.gz WZKPPCKKRPHCTN-QHCPKHFHSA-N 0 0 413.473 4.516 50 30 HJEARN O=C1N/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)S[C@@H]1Cc1ccccc1 ZINC000006885273 569169096 /nfs/dbraw/zinc/16/90/96/569169096.db2.gz UELGCEWCQOUDJP-QNDYCBLQSA-N 0 0 409.898 4.764 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccccc2OC)C1=O ZINC000006891668 569174092 /nfs/dbraw/zinc/17/40/92/569174092.db2.gz VNLRWNCOBXXCGW-SFQUDFHCSA-N 0 0 415.898 4.892 50 30 HJEARN Cc1cc(C)n(Cc2nc(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)oc2C)n1 ZINC000065232417 569201958 /nfs/dbraw/zinc/20/19/58/569201958.db2.gz NBXQAHMLCLDCMG-UHFFFAOYSA-N 0 0 411.465 4.636 50 30 HJEARN N#Cc1cccnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000007052237 569214177 /nfs/dbraw/zinc/21/41/77/569214177.db2.gz UVOWDYNBQCBTFV-HNNXBMFYSA-N 0 0 410.549 4.546 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1c(F)cccc1Cl ZINC000170618195 569247814 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Cc1ccc(CSC(=N)NN=C2c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000252606666 569297478 /nfs/dbraw/zinc/29/74/78/569297478.db2.gz GUFPRTQDBKNZQH-UHFFFAOYSA-N 0 0 414.534 4.704 50 30 HJEARN CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1O ZINC000252634235 569315428 /nfs/dbraw/zinc/31/54/28/569315428.db2.gz WLIXETYNUYQEBF-BNCGLULESA-N 0 0 418.902 4.687 50 30 HJEARN CC(=NN1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000252639576 569317763 /nfs/dbraw/zinc/31/77/63/569317763.db2.gz YMGCXYXRPGGKIE-QHCPKHFHSA-N 0 0 404.901 4.502 50 30 HJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000002352389 569383112 /nfs/dbraw/zinc/38/31/12/569383112.db2.gz JSJPIAIVPIZYMC-DJJQPEHWSA-N 0 0 412.534 4.526 50 30 HJEARN CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCCC1 ZINC000000633652 569383884 /nfs/dbraw/zinc/38/38/84/569383884.db2.gz JQZCKOFBTYDPHC-UHFFFAOYSA-N 0 0 404.514 4.544 50 30 HJEARN N#Cc1ccc(-c2ccncc2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000000712506 569384180 /nfs/dbraw/zinc/38/41/80/569384180.db2.gz PUORTQBOFXOQPV-UHFFFAOYSA-N 0 0 414.412 4.765 50 30 HJEARN CCCCCCCNC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc21 ZINC000002375756 569389387 /nfs/dbraw/zinc/38/93/87/569389387.db2.gz SYUCKELFDAIVFH-UHFFFAOYSA-N 0 0 419.504 4.995 50 30 HJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002384312 569391817 /nfs/dbraw/zinc/39/18/17/569391817.db2.gz ZQJZDTATIYTLRG-JFLMPSFJSA-N 0 0 420.476 4.610 50 30 HJEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H](c1ccccc1)N1CCOCC1 ZINC000027750367 569392930 /nfs/dbraw/zinc/39/29/30/569392930.db2.gz OJTSGKQXENDRQP-XMMPIXPASA-N 0 0 424.504 4.852 50 30 HJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002394930 569394270 /nfs/dbraw/zinc/39/42/70/569394270.db2.gz KKGNYBBLHBVPJY-UHFFFAOYSA-N 0 0 419.504 4.995 50 30 HJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)cc1C ZINC000002399112 569394648 /nfs/dbraw/zinc/39/46/48/569394648.db2.gz OUFLWJRNJQMDCH-LGJNPRDNSA-N 0 0 424.464 4.511 50 30 HJEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccc(F)cc1 ZINC000002400898 569395519 /nfs/dbraw/zinc/39/55/19/569395519.db2.gz BZGQMGJZXODGJM-UHFFFAOYSA-N 0 0 418.449 4.981 50 30 HJEARN Cc1ccc(OCc2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)cc1 ZINC000002452010 569403676 /nfs/dbraw/zinc/40/36/76/569403676.db2.gz ZUKURTDUEWURBL-UHFFFAOYSA-N 0 0 416.506 4.971 50 30 HJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)cc1 ZINC000012860355 569404154 /nfs/dbraw/zinc/40/41/54/569404154.db2.gz JVPJZSIKOYWBRF-XKZIYDEJSA-N 0 0 414.413 4.617 50 30 biogenic HJEARN CCc1cc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n2c3ccccc3nc2c1C#N ZINC000013107008 569409113 /nfs/dbraw/zinc/40/91/13/569409113.db2.gz MUIZPTCSSDRMMR-IYBDPMFKSA-N 0 0 406.555 4.803 50 30 HJEARN CC(C)(C)[C@H](O)C[C@@H](CO)NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000328591702 569415207 /nfs/dbraw/zinc/41/52/07/569415207.db2.gz UPOBRNGMVVFUBJ-HTAPYJJXSA-N 0 0 410.489 4.504 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008817468 571121434 /nfs/dbraw/zinc/12/14/34/571121434.db2.gz AYGPQWUKYDHIQY-LJQANCHMSA-N 0 0 420.490 4.551 50 30 HJEARN COc1cc(/C=C/C(=O)OCCOc2c(Cl)cccc2Cl)ccc1OCC#N ZINC000039608968 571133733 /nfs/dbraw/zinc/13/37/33/571133733.db2.gz IURUZHPYOITVLP-SOFGYWHQSA-N 0 0 422.264 4.540 50 30 HJEARN Cc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000068576132 571133970 /nfs/dbraw/zinc/13/39/70/571133970.db2.gz PWMMWMJMFLILNH-SECBINFHSA-N 0 0 419.190 4.969 50 30 HJEARN COc1ccc2cc([C@@H](C)C(=O)NCCSCc3ccccc3C#N)ccc2c1 ZINC000008937657 571165301 /nfs/dbraw/zinc/16/53/01/571165301.db2.gz BNJNRQPEKTVDDJ-QGZVFWFLSA-N 0 0 404.535 4.873 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)CCc3ccc(Cl)s3)s2)cc1 ZINC000040140475 571191817 /nfs/dbraw/zinc/19/18/17/571191817.db2.gz MSVNROPKVLSJCN-UHFFFAOYSA-N 0 0 420.972 4.988 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)no1 ZINC000008996340 571208863 /nfs/dbraw/zinc/20/88/63/571208863.db2.gz YACPFLXDNPGORQ-NRFANRHFSA-N 0 0 414.417 4.821 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3ccccc3s2)n1 ZINC000008997378 571209198 /nfs/dbraw/zinc/20/91/98/571209198.db2.gz BOEIAUSQVSTKFK-UHFFFAOYSA-N 0 0 408.430 4.621 50 30 HJEARN CCCc1noc(CCC(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)n1 ZINC000070018797 571254483 /nfs/dbraw/zinc/25/44/83/571254483.db2.gz RJLOLDMBAJDRIS-SFHVURJKSA-N 0 0 408.889 4.902 50 30 HJEARN C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009613802 571273803 /nfs/dbraw/zinc/27/38/03/571273803.db2.gz JWTCUCQFURCRDO-ZDUSSCGKSA-N 0 0 414.552 4.779 50 30 HJEARN CC(C)(C)c1ccc(C(=O)Nc2cc(C#N)c3sc4ccccc4n3c2=O)cc1 ZINC000009615203 571274103 /nfs/dbraw/zinc/27/41/03/571274103.db2.gz ZIYVZCUBFFPFMN-UHFFFAOYSA-N 0 0 401.491 4.936 50 30 HJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 ZINC000009821638 571286466 /nfs/dbraw/zinc/28/64/66/571286466.db2.gz HLMFYTZESHDIAI-UHFFFAOYSA-N 0 0 423.567 4.689 50 30 HJEARN O=C(c1cccs1)C1C(C(F)(F)F)=Nc2ncnn2[C@@H]1c1ccc(Cl)cc1 ZINC000010272172 571298869 /nfs/dbraw/zinc/29/88/69/571298869.db2.gz MIDYBWFKYXKAIE-CYBMUJFWSA-N 0 0 410.808 4.707 50 30 HJEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 ZINC000002410068 132254280 /nfs/dbraw/zinc/25/42/80/132254280.db2.gz FFNDYPUEMVZQSD-UHFFFAOYSA-N 0 0 422.916 4.982 50 30 HJEARN Cc1ccccc1N1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000005248935 132304295 /nfs/dbraw/zinc/30/42/95/132304295.db2.gz RXSZNQQBAZMKQV-UHFFFAOYSA-N 0 0 421.548 4.873 50 30 HJEARN C#Cc1cccc(NC(=O)c2ccccc2SCC(=O)Nc2cccc(OC)c2)c1 ZINC000023359382 518367376 /nfs/dbraw/zinc/36/73/76/518367376.db2.gz JEYKWSWXNOYRLX-UHFFFAOYSA-N 0 0 416.502 4.660 50 30 HJEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)CC ZINC000011416495 518625864 /nfs/dbraw/zinc/62/58/64/518625864.db2.gz DBBQWVUXQYORJW-MRXNPFEDSA-N 0 0 422.620 4.615 50 30 HJEARN C=C(Cl)C[S@@](=O)Cc1csc(-c2cc(Br)ccc2OC)n1 ZINC000032801389 518652183 /nfs/dbraw/zinc/65/21/83/518652183.db2.gz FQTACYDOKKZCIE-NRFANRHFSA-N 0 0 406.754 4.582 50 30 HJEARN C=CCN(Cc1ccc(Cl)s1)Cn1nc(-c2ccccc2OC)n(C)c1=S ZINC000024082312 518782407 /nfs/dbraw/zinc/78/24/07/518782407.db2.gz OXVXOQNHGWHRDF-UHFFFAOYSA-N 0 0 420.991 4.987 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(CC)cc2)S/C1=N\c1ccc(C)cc1 ZINC000000996753 518842314 /nfs/dbraw/zinc/84/23/14/518842314.db2.gz BMCFWCPPKLJOBN-KHUIZHDGSA-N 0 0 407.539 4.704 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009846300 518842621 /nfs/dbraw/zinc/84/26/21/518842621.db2.gz GECMFUZDSTTYJZ-BJUXRVGASA-N 0 0 417.893 4.625 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccc(C)cc3)cc2-c2ccccc2S1(=O)=O ZINC000033271882 518875408 /nfs/dbraw/zinc/87/54/08/518875408.db2.gz CFQZMPMKKOJPEF-UHFFFAOYSA-N 0 0 404.491 4.609 50 30 HJEARN C=CCc1cc(C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC ZINC000036393513 519130003 /nfs/dbraw/zinc/13/00/03/519130003.db2.gz LXSGSBUEGZBKGC-UHFFFAOYSA-N 0 0 400.784 4.752 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc(C)c(C)c2c1=O ZINC000001113455 519216306 /nfs/dbraw/zinc/21/63/06/519216306.db2.gz LSLJTPWDGSLWGE-UHFFFAOYSA-N 0 0 413.568 4.608 50 30 HJEARN C=CCn1c(SCc2nc(C(C)C)no2)nc2scc(-c3ccco3)c2c1=O ZINC000024841112 519247181 /nfs/dbraw/zinc/24/71/81/519247181.db2.gz JWZHFZLPHSQOGZ-UHFFFAOYSA-N 0 0 414.512 4.703 50 30 HJEARN CC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccccc1C(F)(F)F ZINC000032813591 519371063 /nfs/dbraw/zinc/37/10/63/519371063.db2.gz AUHHESIUKYCJSA-QGZVFWFLSA-N 0 0 410.848 4.878 50 30 HJEARN CCCCCCCCC(=O)N[C@@H](C)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000102996290 519972847 /nfs/dbraw/zinc/97/28/47/519972847.db2.gz SPKAKLICHVKKMH-INIZCTEOSA-N 0 0 402.564 4.707 50 30 HJEARN CCCCCCCCCCCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425687 520015595 /nfs/dbraw/zinc/01/55/95/520015595.db2.gz OHPOHSIZENIBLW-UHFFFAOYSA-N 0 0 408.612 4.845 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102593845 520077180 /nfs/dbraw/zinc/07/71/80/520077180.db2.gz NTGKCMLQCOTUFB-JBCNATCCSA-N 0 0 422.481 4.905 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102800271 520077917 /nfs/dbraw/zinc/07/79/17/520077917.db2.gz DAMPHXQOXCXPAU-NHFXJNLRSA-N 0 0 408.454 4.597 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3c(NC(=O)c4ccccc4)cnn3[C@H]2c2ccccc2)C1 ZINC000027562658 520259544 /nfs/dbraw/zinc/25/95/44/520259544.db2.gz XAQLLIKAHMPQCG-QFIPXVFZSA-N 0 0 412.493 4.794 50 30 HJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1C#N ZINC000000980621 520692236 /nfs/dbraw/zinc/69/22/36/520692236.db2.gz MQBMCRZHUMQPCT-UHFFFAOYSA-N 0 0 409.441 4.999 50 30 HJEARN CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccccc13)C2=O ZINC000028182632 520805825 /nfs/dbraw/zinc/80/58/25/520805825.db2.gz LRDSYHQKCUALSN-MTJSOVHGSA-N 0 0 405.450 4.528 50 30 HJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984313 520883832 /nfs/dbraw/zinc/88/38/32/520883832.db2.gz ZRDCUFFMPODFGH-UHFFFAOYSA-N 0 0 423.465 4.874 50 30 HJEARN CCCCSc1nc2n(n1)[C@@H](c1ccccc1OC)C1C(=O)CC(C)(C)CC1=N2 ZINC000020849909 520978229 /nfs/dbraw/zinc/97/82/29/520978229.db2.gz FTTIDZMXZFPJKM-IBGZPJMESA-N 0 0 412.559 4.837 50 30 HJEARN CCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253534448 521236918 /nfs/dbraw/zinc/23/69/18/521236918.db2.gz QMWIFRGRMGOLIY-IMTHGJPYSA-N 0 0 400.559 4.998 50 30 HJEARN CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N ZINC000019897623 521576240 /nfs/dbraw/zinc/57/62/40/521576240.db2.gz PXRNJGOMFAMGHT-UHFFFAOYSA-N 0 0 407.495 4.845 50 30 HJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(OC)c1OC)O2 ZINC000020648429 521648010 /nfs/dbraw/zinc/64/80/10/521648010.db2.gz SKOFZRIIIIYBRW-STZFKDTASA-N 0 0 411.498 4.648 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2)c(C)n1 ZINC000032972755 521649811 /nfs/dbraw/zinc/64/98/11/521649811.db2.gz RRSIRRCCXSCKTK-UHFFFAOYSA-N 0 0 403.530 4.616 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccccc2CC)c(C)n1 ZINC000032972977 521650568 /nfs/dbraw/zinc/65/05/68/521650568.db2.gz 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COc1ccc(-n2cc(C(=O)N(CCC#N)c3ccccc3)c3ccccc3c2=O)cc1 ZINC000009433749 523326545 /nfs/dbraw/zinc/32/65/45/523326545.db2.gz XSXDQEXKJOVOQW-UHFFFAOYSA-N 0 0 423.472 4.560 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1 ZINC000011868594 523425316 /nfs/dbraw/zinc/42/53/16/523425316.db2.gz ISJGWMUUZGMYOV-JJFYIABZSA-N 0 0 420.392 4.678 50 30 HJEARN COc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1Br ZINC000040139781 523541018 /nfs/dbraw/zinc/54/10/18/523541018.db2.gz VNEGUHMUQWVBFZ-VOTSOKGWSA-N 0 0 401.285 4.872 50 30 HJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1F ZINC000026458908 523565272 /nfs/dbraw/zinc/56/52/72/523565272.db2.gz JWERLFICFXTTPN-OAQYLSRUSA-N 0 0 421.424 4.514 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(F)cc2)c1C ZINC000032972050 523636314 /nfs/dbraw/zinc/63/63/14/523636314.db2.gz CWGVJVNURHVXNT-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CN1C/C(=C\c2ccc(OC(F)F)cc2)C(=O)/C(=C/c2ccc(OC(F)F)cc2)C1 ZINC000033335845 523738920 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413.473 4.516 50 30 HJEARN Cc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1 ZINC000020575598 524529108 /nfs/dbraw/zinc/52/91/08/524529108.db2.gz RNUSZZPQICWJJF-UYRXBGFRSA-N 0 0 410.520 4.543 50 30 HJEARN Cc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000032946330 524529811 /nfs/dbraw/zinc/52/98/11/524529811.db2.gz LLABAFQGFLEVOA-UHFFFAOYSA-N 0 0 416.500 4.565 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c1 ZINC000020649273 524800875 /nfs/dbraw/zinc/80/08/75/524800875.db2.gz KSDNAWGLLRTINZ-WYIUDDKKSA-N 0 0 423.509 4.504 50 30 HJEARN C[C@H](Sc1nncn1-c1ccccc1)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000022132609 526016527 /nfs/dbraw/zinc/01/65/27/526016527.db2.gz HQZISAGUYDLIFM-YIRPMMGJSA-N 0 0 404.539 4.629 50 30 HJEARN CSc1nnc(N2C(=O)C[C@H](c3ccccc3F)C3=C2CC(C)(C)CC3=O)s1 ZINC000001445848 526227823 /nfs/dbraw/zinc/22/78/23/526227823.db2.gz YQWVKZIDGGHORJ-GFCCVEGCSA-N 0 0 417.531 4.563 50 30 HJEARN Cc1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1-c1ccc(C)cc1 ZINC000032941789 526378270 /nfs/dbraw/zinc/37/82/70/526378270.db2.gz OFIAPWBTYFZXAK-HMAPJEAMSA-N 0 0 418.566 4.857 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)c1ccc2c(c1)OCO2 ZINC000009419088 526442706 /nfs/dbraw/zinc/44/27/06/526442706.db2.gz QSKCSDWIOBXGRQ-NKVSQWTQSA-N 0 0 420.804 4.904 50 30 HJEARN N#CCc1ccc(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023315742 526482363 /nfs/dbraw/zinc/48/23/63/526482363.db2.gz ARGQTZXJWCDAJK-UHFFFAOYSA-N 0 0 410.521 4.692 50 30 HJEARN O=C1c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2O/C1=C\c1cccnc1 ZINC000033513990 527122963 /nfs/dbraw/zinc/12/29/63/527122963.db2.gz OOXOQADWONEONB-UUASQNMZSA-N 0 0 419.305 4.972 50 30 HJEARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944578 527262165 /nfs/dbraw/zinc/26/21/65/527262165.db2.gz ZZJBQRZXOUZYIZ-UHFFFAOYSA-N 0 0 418.599 4.655 50 30 HJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(Cl)c2c(c1)OCCCO2 ZINC000040051060 527325692 /nfs/dbraw/zinc/32/56/92/527325692.db2.gz 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CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000000675589 557052287 /nfs/dbraw/zinc/05/22/87/557052287.db2.gz HZRPSQNERZBQBB-NTKDMRAZSA-N 0 0 417.505 4.620 50 30 HJEARN CC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000000803574 557085876 /nfs/dbraw/zinc/08/58/76/557085876.db2.gz AKYFQVUHKRLVQW-NJDAHSKKSA-N 0 0 408.288 4.984 50 30 HJEARN Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn31)OCO2 ZINC000000842345 557098042 /nfs/dbraw/zinc/09/80/42/557098042.db2.gz DVOYQGQPGICUKP-UFFVCSGVSA-N 0 0 410.227 4.836 50 30 HJEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000869998 557107114 /nfs/dbraw/zinc/10/71/14/557107114.db2.gz GASKQNWQRLWRHG-DEOSSOPVSA-N 0 0 416.477 4.934 50 30 HJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4)nn32)cc1 ZINC000000950600 557123987 /nfs/dbraw/zinc/12/39/87/557123987.db2.gz ARJFCOOKYMWKMM-NRFANRHFSA-N 0 0 400.482 4.612 50 30 HJEARN CSc1ncc2c(n1)CC(C)(C)C/C2=N\OC(=O)c1cccc(C(F)(F)F)c1 ZINC000001038382 557152069 /nfs/dbraw/zinc/15/20/69/557152069.db2.gz RQUHOFFHFBEBQL-MFKUBSTISA-N 0 0 409.433 4.751 50 30 HJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1ccc(F)cc1 ZINC000001048653 557157851 /nfs/dbraw/zinc/15/78/51/557157851.db2.gz WOYUULVEPDKZAZ-UHFFFAOYSA-N 0 0 409.200 4.598 50 30 HJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000001062832 557164652 /nfs/dbraw/zinc/16/46/52/557164652.db2.gz SWWRNBKUHGSXFT-FQEVSTJZSA-N 0 0 420.440 4.894 50 30 HJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001295355 557253873 /nfs/dbraw/zinc/25/38/73/557253873.db2.gz RFEPXJNMYOFJJK-DEOSSOPVSA-N 0 0 420.509 4.954 50 30 biogenic HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000002775647 557385249 /nfs/dbraw/zinc/38/52/49/557385249.db2.gz KBMUVQOKISYEBL-LJQANCHMSA-N 0 0 405.947 4.604 50 30 HJEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000002878742 557418409 /nfs/dbraw/zinc/41/84/09/557418409.db2.gz XKUJDYIYGFAXLW-CMPFEXHJSA-N 0 0 408.502 4.530 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 ZINC000002926325 557427439 /nfs/dbraw/zinc/42/74/39/557427439.db2.gz JUYYCDYIYHNPJV-HXUWFJFHSA-N 0 0 417.596 4.673 50 30 HJEARN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12 ZINC000003814430 557498757 /nfs/dbraw/zinc/49/87/57/557498757.db2.gz LXMSZDCAJNLERA-NMFLDQOASA-N 0 0 416.583 4.852 50 30 in-vitro HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000004043846 557507452 /nfs/dbraw/zinc/50/74/52/557507452.db2.gz ZFNWTCGDWINJKC-QFIPXVFZSA-N 0 0 410.558 4.700 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000004114965 557515351 /nfs/dbraw/zinc/51/53/51/557515351.db2.gz UGBSXRXZOACBIS-NQIIRXRSSA-N 0 0 423.509 4.643 50 30 HJEARN COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSc1ccccn1 ZINC000004210809 557528891 /nfs/dbraw/zinc/52/88/91/557528891.db2.gz WAJAUKACUFKQOU-OEAKJJBVSA-N 0 0 414.600 4.513 50 30 HJEARN CCCc1c(C(=O)ONC(=N)c2ccc(Cl)cc2)cnn1-c1ccc(Cl)cc1 ZINC000004324019 557541293 /nfs/dbraw/zinc/54/12/93/557541293.db2.gz GATFANPRKCIGRW-UHFFFAOYSA-N 0 0 417.296 4.609 50 30 HJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2C)cc1 ZINC000004494754 557559568 /nfs/dbraw/zinc/55/95/68/557559568.db2.gz OOSPJEVIXHSMPY-DEOSSOPVSA-N 0 0 417.505 4.715 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3cccc(F)c3)C12 ZINC000004575891 557569102 /nfs/dbraw/zinc/56/91/02/557569102.db2.gz JQGBPIJKLWSLES-FQEVSTJZSA-N 0 0 406.486 4.732 50 30 HJEARN COc1cccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c1 ZINC000004575905 557569380 /nfs/dbraw/zinc/56/93/80/557569380.db2.gz VJNJIAMGYAEXPO-NRFANRHFSA-N 0 0 418.522 4.601 50 30 HJEARN COc1cccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c1 ZINC000004575902 557569431 /nfs/dbraw/zinc/56/94/31/557569431.db2.gz VJNJIAMGYAEXPO-OAQYLSRUSA-N 0 0 418.522 4.601 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)n1 ZINC000004623849 557573770 /nfs/dbraw/zinc/57/37/70/557573770.db2.gz LFHWBLMULRERCC-HXUWFJFHSA-N 0 0 404.853 4.826 50 30 HJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccccc3Cl)C(=O)N2C)cc1 ZINC000004649340 557575422 /nfs/dbraw/zinc/57/54/22/557575422.db2.gz NPEZKNJKVGFLTB-JRLDGGGSSA-N 0 0 400.887 4.751 50 30 HJEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc(O)c(Br)c1 ZINC000004691386 557581771 /nfs/dbraw/zinc/58/17/71/557581771.db2.gz NYBXIQJSWFPLGA-FBCYGCLPSA-N 0 0 404.142 4.528 50 30 HJEARN O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915700 557613954 /nfs/dbraw/zinc/61/39/54/557613954.db2.gz UQZUOWTUGFVROZ-BBRMVZONSA-N 0 0 403.375 4.849 50 30 HJEARN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c1 ZINC000004947473 557616096 /nfs/dbraw/zinc/61/60/96/557616096.db2.gz SQXPUWXRFQNIGW-BUVRLJJBSA-N 0 0 411.421 4.870 50 30 HJEARN CC(N=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000004989691 557621890 /nfs/dbraw/zinc/62/18/90/557621890.db2.gz CEHMDDIIHQYFRE-PCLIKHOPSA-N 0 0 410.437 4.950 50 30 HJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000005465543 557655316 /nfs/dbraw/zinc/65/53/16/557655316.db2.gz PSYJGKPPVBOWDD-NRFANRHFSA-N 0 0 421.928 4.978 50 30 HJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000005595791 557663994 /nfs/dbraw/zinc/66/39/94/557663994.db2.gz MVROMGDBWUUTPF-HSZRJFAPSA-N 0 0 413.473 4.522 50 30 HJEARN COc1cc2c(cc1OC)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000006492530 557705201 /nfs/dbraw/zinc/70/52/01/557705201.db2.gz NFOKRLWPOPGLMD-JOCHJYFZSA-N 0 0 407.466 4.633 50 30 HJEARN Cc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c(C)s1 ZINC000006727999 557717691 /nfs/dbraw/zinc/71/76/91/557717691.db2.gz ADCNMVLWGLHKPV-OAQYLSRUSA-N 0 0 407.539 4.675 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@@H]1c1cccc(Cl)c1 ZINC000002705516 557743719 /nfs/dbraw/zinc/74/37/19/557743719.db2.gz PJJXWIKCVUBGJL-FQEVSTJZSA-N 0 0 411.885 4.811 50 30 HJEARN CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1=O ZINC000008397963 557786103 /nfs/dbraw/zinc/78/61/03/557786103.db2.gz QEXGRPPLDSVXDX-VMPITWQZSA-N 0 0 423.104 4.510 50 30 HJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1 ZINC000009007624 557818842 /nfs/dbraw/zinc/81/88/42/557818842.db2.gz BENCKFYRLUYZNJ-FQEVSTJZSA-N 0 0 422.843 4.653 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000009012971 557819023 /nfs/dbraw/zinc/81/90/23/557819023.db2.gz UZTZOOYJDYGFCZ-JOCHJYFZSA-N 0 0 401.437 4.647 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009089425 557822576 /nfs/dbraw/zinc/82/25/76/557822576.db2.gz QTBHHPADFDZFHY-FQEVSTJZSA-N 0 0 408.454 4.753 50 30 HJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1 ZINC000009328821 557837420 /nfs/dbraw/zinc/83/74/20/557837420.db2.gz PVNLXTGSSUBNNV-LJQANCHMSA-N 0 0 411.816 4.851 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009375227 557841046 /nfs/dbraw/zinc/84/10/46/557841046.db2.gz BYUMOCUUBFAQMY-GOSISDBHSA-N 0 0 420.292 4.608 50 30 HJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 ZINC000019890221 558303023 /nfs/dbraw/zinc/30/30/23/558303023.db2.gz OIFONPVTHQSPCZ-HXUWFJFHSA-N 0 0 400.450 4.633 50 30 HJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C ZINC000004349856 558428310 /nfs/dbraw/zinc/42/83/10/558428310.db2.gz DDPWWIBTNDCTIR-HSZRJFAPSA-N 0 0 402.494 4.610 50 30 HJEARN C/C(=N\N=C1/NC(=O)C(Cc2cc(Cl)ccc2Cl)S1)c1ccc(C)cc1 ZINC000012843820 558478669 /nfs/dbraw/zinc/47/86/69/558478669.db2.gz XPQNUGHQFVADDG-UXHMZNKVSA-N 0 0 406.338 4.856 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1=O ZINC000004385984 558483327 /nfs/dbraw/zinc/48/33/27/558483327.db2.gz NQUNNJRUDYFONF-CQSZACIVSA-N 0 0 400.309 4.893 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC(CCc2ccc(C)cc2)CC1 ZINC000012982242 558493756 /nfs/dbraw/zinc/49/37/56/558493756.db2.gz GLOZWRSQXDKWEO-UHFFFAOYSA-N 0 0 406.574 4.526 50 30 HJEARN CCOC(=O)c1c(C)[nH]c(C)c1C1=NN/C(=N\c2cccc(C(F)(F)F)c2)SC1 ZINC000013095274 558512606 /nfs/dbraw/zinc/51/26/06/558512606.db2.gz YCNHVISLVUUSKI-UHFFFAOYSA-N 0 0 424.448 4.555 50 30 HJEARN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000013142524 558522431 /nfs/dbraw/zinc/52/24/31/558522431.db2.gz MTDMAWSCZVQSDE-LPNGOHTBSA-N 0 0 403.463 4.974 50 30 HJEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000013546520 558537952 /nfs/dbraw/zinc/53/79/52/558537952.db2.gz DCYFKYBXEOXJIB-DPBNUBQISA-N 0 0 405.435 4.992 50 30 HJEARN O=C1N/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@@H]1Cc1ccccc1 ZINC000013595788 558547077 /nfs/dbraw/zinc/54/70/77/558547077.db2.gz PNAGJOKXNXJARI-QNDYCBLQSA-N 0 0 409.898 4.764 50 30 HJEARN O=C(Oc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1)c1ccc(F)cc1 ZINC000015011699 558700771 /nfs/dbraw/zinc/70/07/71/558700771.db2.gz LOEYICRUMUFTFA-XSFVSMFZSA-N 0 0 418.449 4.937 50 30 HJEARN O=C1/C(=N\c2ccc(Cl)cc2)c2ccccc2N1CN1CCc2ccccc2C1 ZINC000016524783 558795165 /nfs/dbraw/zinc/79/51/65/558795165.db2.gz FOOKBEWCDODWMA-RWEWTDSWSA-N 0 0 401.897 4.823 50 30 HJEARN COc1ccc(/C=C2\S/C(=N\c3ccc(O)cc3)N(c3ccc(O)cc3)C2=O)cc1 ZINC000016806754 558807666 /nfs/dbraw/zinc/80/76/66/558807666.db2.gz JQLBWUANRLTBEW-PZUCIDFCSA-N 0 0 418.474 4.915 50 30 HJEARN O=C(O[C@H]([C@H]1O[C@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1 ZINC000071767057 558840747 /nfs/dbraw/zinc/84/07/47/558840747.db2.gz SAMJRSOPAYBHRQ-DJLDLDEBSA-N 0 0 412.911 4.720 50 30 HJEARN CCCCCCCNC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc21 ZINC000097953100 558864972 /nfs/dbraw/zinc/86/49/72/558864972.db2.gz PAIROXFIKGOZHR-UHFFFAOYSA-N 0 0 415.541 4.915 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C ZINC000004650776 558869311 /nfs/dbraw/zinc/86/93/11/558869311.db2.gz UHJDUCMOZBPRNH-UHFFFAOYSA-N 0 0 413.587 4.955 50 30 HJEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@H](c3cccc(F)c3Br)C12 ZINC000004684680 558895217 /nfs/dbraw/zinc/89/52/17/558895217.db2.gz PIOUIDKRJUHSHM-LJQANCHMSA-N 0 0 412.262 4.960 50 30 HJEARN CCc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000033173643 558901873 /nfs/dbraw/zinc/90/18/73/558901873.db2.gz AUYNCULQXUDKNA-UHFFFAOYSA-N 0 0 421.400 4.595 50 30 HJEARN N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 ZINC000004704791 558912350 /nfs/dbraw/zinc/91/23/50/558912350.db2.gz ZPEGLLNZPACCBI-ODLFYWEKSA-N 0 0 403.825 4.565 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019624851 558947113 /nfs/dbraw/zinc/94/71/13/558947113.db2.gz AIDRRIXPFHDLJX-HYBUGGRVSA-N 0 0 416.521 4.642 50 30 HJEARN COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000004739567 559043163 /nfs/dbraw/zinc/04/31/63/559043163.db2.gz WPWBVSPEGNYPKU-HSZRJFAPSA-N 0 0 408.498 4.915 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000004744622 559046449 /nfs/dbraw/zinc/04/64/49/559046449.db2.gz QRNSSWPPXGUMSA-UHFFFAOYSA-N 0 0 422.598 4.971 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OCC)cc1 ZINC000096936307 559112757 /nfs/dbraw/zinc/11/27/57/559112757.db2.gz LMLICCXUQDNJSL-BRNMAAFJSA-N 0 0 424.522 4.886 50 30 HJEARN Cc1ccc(NC(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000011614593 559114147 /nfs/dbraw/zinc/11/41/47/559114147.db2.gz JTYUAYHNRAPGOF-UHFFFAOYSA-N 0 0 411.383 4.965 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000100555073 559136503 /nfs/dbraw/zinc/13/65/03/559136503.db2.gz LSVBIRQSNKNYPV-YADARESESA-N 0 0 417.505 4.705 50 30 HJEARN C=CCn1c(SCc2nnc(-c3ccc(OC)cc3)o2)nnc1C1CCCCC1 ZINC000014171785 559154898 /nfs/dbraw/zinc/15/48/98/559154898.db2.gz MZIVJNPPOLOARF-UHFFFAOYSA-N 0 0 411.531 4.863 50 30 HJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nnc(-c3ccccc3)o2)c1C#N ZINC000011681580 559176989 /nfs/dbraw/zinc/17/69/89/559176989.db2.gz KDMXPKXDXUJVMP-UHFFFAOYSA-N 0 0 421.526 4.873 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccccc2OCC#N)S/C1=N/c1ccc(OC)cc1 ZINC000100260195 559190825 /nfs/dbraw/zinc/19/08/25/559190825.db2.gz CQAVLRBWHBFBDU-PRMAFZJDSA-N 0 0 407.495 4.612 50 30 HJEARN CC[C@H]1CCCCN1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000004863770 559193506 /nfs/dbraw/zinc/19/35/06/559193506.db2.gz BATNPBLNIUYUAA-SFHVURJKSA-N 0 0 408.523 4.657 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000100342915 559195860 /nfs/dbraw/zinc/19/58/60/559195860.db2.gz PFWSAMONBAYKQY-MRJHHRETSA-N 0 0 419.864 4.975 50 30 HJEARN C=CCSC1=N/C(=C\c2ccccc2C)C(=O)N1c1ccc(C(=O)OCC)cc1 ZINC000004883287 559197657 /nfs/dbraw/zinc/19/76/57/559197657.db2.gz PQRDDLIEOZIHTE-HKWRFOASSA-N 0 0 406.507 4.835 50 30 HJEARN O=C(/C=C/c1ccccc1F)c1cc(F)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004940069 559212441 /nfs/dbraw/zinc/21/24/41/559212441.db2.gz UMWXGVSFOGJDFQ-YRNVUSSQSA-N 0 0 409.344 4.988 50 30 HJEARN C=CCSc1nnc2c3c4c(sc3nc(SCCC)n12)COC(C)(C)C4 ZINC000005100681 559245317 /nfs/dbraw/zinc/24/53/17/559245317.db2.gz LZTXXGPTHNVEDB-UHFFFAOYSA-N 0 0 406.602 4.971 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000005148716 559253105 /nfs/dbraw/zinc/25/31/05/559253105.db2.gz WEWNSFPLQIGOCZ-UNOMPAQXSA-N 0 0 408.431 4.601 50 30 HJEARN COc1ccc(C(C)=Nn2c(COc3ccc(C)cc3)nc3ccccc3c2=O)cc1 ZINC000252625027 559278620 /nfs/dbraw/zinc/27/86/20/559278620.db2.gz QBICNIRJSNOFSF-UHFFFAOYSA-N 0 0 413.477 4.565 50 30 HJEARN COc1cc2c(cc1OC)/C(=C/C(=O)c1csc(-c3ccc(C)cc3)n1)NCC2 ZINC000005450861 560590104 /nfs/dbraw/zinc/59/01/04/560590104.db2.gz NLADHLYHFVKMTG-PDGQHHTCSA-N 0 0 406.507 4.505 50 30 HJEARN COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc1OC ZINC000005524778 560604871 /nfs/dbraw/zinc/60/48/71/560604871.db2.gz RILWMSALNAVNLI-HSZRJFAPSA-N 0 0 415.493 4.762 50 30 HJEARN CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(CC)cc2)S1 ZINC000005546141 560607658 /nfs/dbraw/zinc/60/76/58/560607658.db2.gz IJTAVIBLHHVUNC-DOZBRYHWSA-N 0 0 409.555 4.592 50 30 HJEARN CSc1nc(NCCOC(=O)c2ccc(C)cc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000005607441 560629989 /nfs/dbraw/zinc/62/99/89/560629989.db2.gz DZHYQLOQYLXLQR-UHFFFAOYSA-N 0 0 418.522 4.623 50 30 HJEARN C=CCn1c(C)nnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 ZINC000017655119 560721900 /nfs/dbraw/zinc/72/19/00/560721900.db2.gz VODCIIJAPKYDSG-IBGZPJMESA-N 0 0 422.579 4.745 50 30 HJEARN COc1cc(C=NNc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 ZINC000005675522 560775626 /nfs/dbraw/zinc/77/56/26/560775626.db2.gz MWQNTLNBWDQRMD-ZVHZXABRSA-N 0 0 409.873 4.812 50 30 HJEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2 ZINC000018196547 560782726 /nfs/dbraw/zinc/78/27/26/560782726.db2.gz GSCSHJDQQYQQTD-JOCHJYFZSA-N 0 0 415.449 4.679 50 30 HJEARN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197977 560783522 /nfs/dbraw/zinc/78/35/22/560783522.db2.gz KYNCKWIKSHWOGY-ZHRRBRCNSA-N 0 0 419.554 4.602 50 30 HJEARN C=C(Br)CNC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccco1)CC2 ZINC000101191453 560789025 /nfs/dbraw/zinc/78/90/25/560789025.db2.gz BNZNBUCNWFNXGP-KAMYIIQDSA-N 0 0 409.283 4.953 50 30 HJEARN CCCCCCCCNC(=O)CSC1=N/C(=C/c2ccc(C)cc2)C(=O)N1CC ZINC000101910172 560803860 /nfs/dbraw/zinc/80/38/60/560803860.db2.gz POFXVZIEHCHQKJ-CAPFRKAQSA-N 0 0 415.603 4.764 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)sc1C ZINC000102925304 560834385 /nfs/dbraw/zinc/83/43/85/560834385.db2.gz USTFMBZIWINNNZ-GHNGSUTGSA-N 0 0 408.454 4.525 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(C)cc2)cc1 ZINC000044859217 560897652 /nfs/dbraw/zinc/89/76/52/560897652.db2.gz ASNKSCTWNXXVFJ-HSZRJFAPSA-N 0 0 412.493 4.774 50 30 HJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)c1 ZINC000000662152 568460196 /nfs/dbraw/zinc/46/01/96/568460196.db2.gz LPFXSAYOMCNKSK-UHFFFAOYSA-N 0 0 403.507 4.977 50 30 HJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1Cl ZINC000002819704 568510162 /nfs/dbraw/zinc/51/01/62/568510162.db2.gz NRJIYSLBYVMPLO-ZSOIEALJSA-N 0 0 400.352 4.863 50 30 HJEARN COc1ccc(-c2c3c(N)c(C(=O)c4ccc(C)cc4)sc3nc(N)c2C#N)cc1 ZINC000019940012 568585895 /nfs/dbraw/zinc/58/58/95/568585895.db2.gz MOEBRGWPSPJURT-UHFFFAOYSA-N 0 0 414.490 4.547 50 30 aggregator HJEARN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 ZINC000020111983 568588863 /nfs/dbraw/zinc/58/88/63/568588863.db2.gz PXGZVCMWRIZPLL-MQFDZRFESA-N 0 0 411.542 4.851 50 30 biogenic HJEARN COc1c2c(cc3c1[C@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)N(C)CC3)OCO2 ZINC000020113557 568589042 /nfs/dbraw/zinc/58/90/42/568589042.db2.gz LXWQRNTZFGLEAV-IBDYFIJFSA-N 0 0 411.542 4.995 50 30 biogenic HJEARN COc1ccc(C(=O)/C=C/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020389999 568604028 /nfs/dbraw/zinc/60/40/28/568604028.db2.gz XGNPCJGDTXWBBJ-WUKNDPDISA-N 0 0 412.533 4.799 50 30 HJEARN N#Cc1c(N)sc2c1CCN(c1ccc3cc(Br)cc(Cl)c3n1)C2 ZINC000095463607 568622165 /nfs/dbraw/zinc/62/21/65/568622165.db2.gz IAIUQIUYVMXJFQ-UHFFFAOYSA-N 0 0 419.735 4.729 50 30 HJEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)cc3)S2)c(C)c1 ZINC000000849293 568710899 /nfs/dbraw/zinc/71/08/99/568710899.db2.gz OULPOOGRNKWKPS-SLNYWTKHSA-N 0 0 401.919 4.547 50 30 HJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@@H](C1=O)C1c4ccccc4C3c3ccccc31)CCC2 ZINC000000862716 568718423 /nfs/dbraw/zinc/71/84/23/568718423.db2.gz MYBQIZSCEVFIQK-BBITVKMKSA-N 0 0 422.509 4.505 50 30 HJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H](C)C[C@H](C)C4)o3)o2)cc1 ZINC000012418949 568718923 /nfs/dbraw/zinc/71/89/23/568718923.db2.gz XMIAOZLSCQAYLD-HOTGVXAUSA-N 0 0 407.470 4.876 50 30 HJEARN C[C@@H]1CN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)C[C@H](C)O1 ZINC000012418904 568718963 /nfs/dbraw/zinc/71/89/63/568718963.db2.gz SEMHRJDSIHDTMZ-OKILXGFUSA-N 0 0 413.861 4.652 50 30 HJEARN Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000021658089 568734929 /nfs/dbraw/zinc/73/49/29/568734929.db2.gz YXXMPMIABZSGRZ-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253623259 568755422 /nfs/dbraw/zinc/75/54/22/568755422.db2.gz QMBJSIBWORFWQT-KZNLRILISA-N 0 0 404.934 4.752 50 30 HJEARN CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc1C ZINC000025252293 568760008 /nfs/dbraw/zinc/76/00/08/568760008.db2.gz NJMYSNVGKVITEA-UHFFFAOYSA-N 0 0 403.507 4.847 50 30 HJEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1O ZINC000096568984 568760947 /nfs/dbraw/zinc/76/09/47/568760947.db2.gz WLIXETYNUYQEBF-YJGHASPHSA-N 0 0 418.902 4.687 50 30 HJEARN COc1ccc(CCNC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC ZINC000001077894 568765385 /nfs/dbraw/zinc/76/53/85/568765385.db2.gz ISROBEKMVLGJLL-UHFFFAOYSA-N 0 0 418.518 4.699 50 30 HJEARN CCOC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C#N)c1C ZINC000001069903 568766258 /nfs/dbraw/zinc/76/62/58/568766258.db2.gz RSPAORNCAXWDKL-UHFFFAOYSA-N 0 0 406.891 4.554 50 30 HJEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000001101367 568768985 /nfs/dbraw/zinc/76/89/85/568768985.db2.gz FAYIEUBOGUIBAG-HZYJKNPPSA-N 0 0 419.481 4.991 50 30 HJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(F)ccc3C)n2)c1 ZINC000001125819 568771833 /nfs/dbraw/zinc/77/18/33/568771833.db2.gz YIPKMSSDFLAINY-UHFFFAOYSA-N 0 0 407.470 4.807 50 30 HJEARN CCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)sc2c1 ZINC000002743547 568805825 /nfs/dbraw/zinc/80/58/25/568805825.db2.gz YOPVFFLLNGKEPV-UHFFFAOYSA-N 0 0 415.565 4.848 50 30 HJEARN N#Cc1c(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)sc2c1CCC2 ZINC000002779243 568808030 /nfs/dbraw/zinc/80/80/30/568808030.db2.gz APNXKEHJWJTWJS-UHFFFAOYSA-N 0 0 412.408 4.778 50 30 HJEARN COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1NC(=O)c1ccccc1Cl ZINC000002885234 568814441 /nfs/dbraw/zinc/81/44/41/568814441.db2.gz JEDJEASNOSIQGF-UHFFFAOYSA-N 0 0 423.831 4.864 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@@]21C ZINC000257357466 568818218 /nfs/dbraw/zinc/81/82/18/568818218.db2.gz OFUOIZWAZDUXAZ-DQWRUMSHSA-N 0 0 402.575 4.695 50 30 HJEARN O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012538352 568846561 /nfs/dbraw/zinc/84/65/61/568846561.db2.gz FPUHEQQYSGACHX-UHFFFAOYSA-N 0 0 401.516 4.848 50 30 HJEARN C=CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1CC ZINC000003041853 568847973 /nfs/dbraw/zinc/84/79/73/568847973.db2.gz VDKWPXITTMLBLY-UHFFFAOYSA-N 0 0 421.353 4.760 50 30 HJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000003279143 568850706 /nfs/dbraw/zinc/85/07/06/568850706.db2.gz IWTXCOPXHTXOJT-UHFFFAOYSA-N 0 0 411.490 4.537 50 30 HJEARN CC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O ZINC000003181312 568860281 /nfs/dbraw/zinc/86/02/81/568860281.db2.gz VAJWOTQJQVQOQM-UHFFFAOYSA-N 0 0 409.283 4.863 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cc(F)ccc1F ZINC000003227498 568864386 /nfs/dbraw/zinc/86/43/86/568864386.db2.gz LTWTYHAIHIDLIG-UHFFFAOYSA-N 0 0 424.428 4.783 50 30 HJEARN CCN(CC)[C@@H](S)Sc1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000004062635 568881769 /nfs/dbraw/zinc/88/17/69/568881769.db2.gz VYGVVPRMMNXYQM-QFIPXVFZSA-N 0 0 412.580 4.857 50 30 HJEARN CCCn1c2ccccc2nc1NC(=O)c1ccccc1I ZINC000003353895 568886215 /nfs/dbraw/zinc/88/62/15/568886215.db2.gz FLCUTYZMHNSCOH-UHFFFAOYSA-N 0 0 405.239 4.687 50 30 HJEARN C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1sc(-c2ccc(Cl)cc2)nc1C ZINC000072270276 568919731 /nfs/dbraw/zinc/91/97/31/568919731.db2.gz OBFLGLAGIWJFLQ-YJBOKZPZSA-N 0 0 417.962 4.657 50 30 HJEARN COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c(OC)c1 ZINC000012733289 568923647 /nfs/dbraw/zinc/92/36/47/568923647.db2.gz WOFKMUFHAJIAMN-UHFFFAOYSA-N 0 0 418.518 4.999 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@@H](C1=Cc2ccccc2OC1)CC(=O)O3 ZINC000218068971 568925092 /nfs/dbraw/zinc/92/50/92/568925092.db2.gz UOWGLVOJIJHWBK-RCECTWRXSA-N 0 0 423.424 4.567 50 30 biogenic HJEARN N#Cc1ccccc1COc1ccc(/C=C2\S[C@@H]3Nc4ccccc4N3C2=O)cc1 ZINC000001413757 568929392 /nfs/dbraw/zinc/92/93/92/568929392.db2.gz STWATKNXZDIIER-RWTNITNYSA-N 0 0 411.486 4.967 50 30 HJEARN CN(C)N1C(=O)C[C@@H](c2c(F)cccc2Cl)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001430109 568939616 /nfs/dbraw/zinc/93/96/16/568939616.db2.gz ZPNDBSWSMCYYIU-HOTGVXAUSA-N 0 0 412.892 4.672 50 30 HJEARN C=CCn1c(C)cc(C(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1C ZINC000012756934 568944268 /nfs/dbraw/zinc/94/42/68/568944268.db2.gz XVTVPBYFRCWJOM-UHFFFAOYSA-N 0 0 403.507 4.612 50 30 HJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c[nH]c2ccccc21 ZINC000007981908 568963775 /nfs/dbraw/zinc/96/37/75/568963775.db2.gz IGUWBUMZCHAEKX-UHFFFAOYSA-N 0 0 418.522 4.808 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccc(C)c1 ZINC000005500562 568965315 /nfs/dbraw/zinc/96/53/15/568965315.db2.gz BKHAAMOKWJDQSY-UHFFFAOYSA-N 0 0 408.527 4.569 50 30 HJEARN C=CCn1cnn(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=S ZINC000008184522 568980018 /nfs/dbraw/zinc/98/00/18/568980018.db2.gz OQGNGNYSUDSNIO-UHFFFAOYSA-N 0 0 416.554 4.542 50 30 HJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1ccccc1 ZINC000001465334 568990542 /nfs/dbraw/zinc/99/05/42/568990542.db2.gz ADEMKNDLJWGLFF-UHFFFAOYSA-N 0 0 423.519 4.635 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc32)nnc1-c1ccccc1OC ZINC000006076707 568992866 /nfs/dbraw/zinc/99/28/66/568992866.db2.gz BJJPQPWWYWATRQ-OAHLLOKOSA-N 0 0 418.522 4.985 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1cccs1 ZINC000012410041 568994685 /nfs/dbraw/zinc/99/46/85/568994685.db2.gz XJWMSYACEUSKQJ-UHFFFAOYSA-N 0 0 418.515 4.577 50 30 HJEARN C=CCN(C(=O)CCNC(C)=O)c1nc(-c2ccc(-c3ccccc3)cc2)cs1 ZINC000014189953 569002091 /nfs/dbraw/zinc/00/20/91/569002091.db2.gz VWWMTQYLZIMNNW-UHFFFAOYSA-N 0 0 405.523 4.522 50 30 HJEARN C=CCOc1ccc(CN(C)C(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 ZINC000015463464 569004939 /nfs/dbraw/zinc/00/49/39/569004939.db2.gz IVRZTOKNGZQZJZ-UHFFFAOYSA-N 0 0 420.509 4.636 50 30 HJEARN C=CCn1nc(SCC(=C)C)n2c1nc1c(c2=O)[C@](C)(CC)Cc2ccccc2-1 ZINC000015839391 569005128 /nfs/dbraw/zinc/00/51/28/569005128.db2.gz CRUMVOJGAKTSSN-HSZRJFAPSA-N 0 0 406.555 4.636 50 30 HJEARN O=C(/C=C/c1ccccc1)Nc1nnc(/N=C/c2ccc(Br)s2)s1 ZINC000001500370 569006062 /nfs/dbraw/zinc/00/60/62/569006062.db2.gz IZADZTRCQLISBJ-XICJKMHVSA-N 0 0 419.329 4.765 50 30 HJEARN C=CCn1c(Sc2ncnc3sc4c(c32)CC[C@H](C)C4)nnc1-c1ccncc1 ZINC000001016669 569006267 /nfs/dbraw/zinc/00/62/67/569006267.db2.gz KEOBACJRSNUSFF-ZDUSSCGKSA-N 0 0 420.567 4.807 50 30 HJEARN C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000002115513 569006955 /nfs/dbraw/zinc/00/69/55/569006955.db2.gz KZMARNKKJJYIKD-XSFVSMFZSA-N 0 0 402.837 4.603 50 30 HJEARN C=C(C)Cn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CCCC3 ZINC000002181959 569007012 /nfs/dbraw/zinc/00/70/12/569007012.db2.gz RAKKNFPLPPJURO-UHFFFAOYSA-N 0 0 420.600 4.738 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1cccnc1 ZINC000002397548 569007209 /nfs/dbraw/zinc/00/72/09/569007209.db2.gz YXAVJKQFWYHWQK-UHFFFAOYSA-N 0 0 407.543 4.554 50 30 HJEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1 ZINC000002478078 569007398 /nfs/dbraw/zinc/00/73/98/569007398.db2.gz XYCPCARDOFXIBF-IBGZPJMESA-N 0 0 416.458 4.564 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000002435117 569007459 /nfs/dbraw/zinc/00/74/59/569007459.db2.gz QSPKTJMAVGMGIE-UHFFFAOYSA-N 0 0 412.584 4.971 50 30 HJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1 ZINC000001132801 569007830 /nfs/dbraw/zinc/00/78/30/569007830.db2.gz JBRKCPWCHBRLRL-OAQYLSRUSA-N 0 0 421.424 4.596 50 30 HJEARN CCCc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)cs1 ZINC000026118145 569016531 /nfs/dbraw/zinc/01/65/31/569016531.db2.gz QVMWBPANSQYWJN-UHFFFAOYSA-N 0 0 418.547 4.959 50 30 HJEARN O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020506757 569018871 /nfs/dbraw/zinc/01/88/71/569018871.db2.gz ZIAIYJIVHWWUPP-RIYZIHGNSA-N 0 0 406.529 4.558 50 30 HJEARN CC(C)(C)c1ccc(C2N=NC(=S)N2N=Cc2c(Cl)cccc2Cl)cc1 ZINC000239121043 569053972 /nfs/dbraw/zinc/05/39/72/569053972.db2.gz JETHSXMWVXMJRE-UHFFFAOYSA-N 0 0 405.354 5.720 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000005092863 569071709 /nfs/dbraw/zinc/07/17/09/569071709.db2.gz QFXQXMBJYPXUPT-NRFANRHFSA-N 0 0 407.901 4.650 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)n1 ZINC000005092885 569071733 /nfs/dbraw/zinc/07/17/33/569071733.db2.gz UUMRCPJGUKODOM-QFIPXVFZSA-N 0 0 401.510 4.633 50 30 HJEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 ZINC000064747124 569089021 /nfs/dbraw/zinc/08/90/21/569089021.db2.gz OGMCHGIPMMIJEY-KRWDZBQOSA-N 0 0 412.371 4.604 50 30 HJEARN CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O ZINC000006720269 569098108 /nfs/dbraw/zinc/09/81/08/569098108.db2.gz WEMVZPSYYDHUHT-UHFFFAOYSA-N 0 0 418.518 4.683 50 30 aggregator HJEARN N#Cc1ccc(C(=O)Nc2ccsc2-c2nc(-c3ccc(F)cc3)no2)c(F)c1 ZINC000065219141 569198225 /nfs/dbraw/zinc/19/82/25/569198225.db2.gz ISWFMIYTFGJYQP-UHFFFAOYSA-N 0 0 408.389 4.867 50 30 HJEARN CCN(CC)C(=O)[C@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)c1ccccc1 ZINC000036784200 569228236 /nfs/dbraw/zinc/22/82/36/569228236.db2.gz UJQXRVGLSHBNQD-QGZVFWFLSA-N 0 0 407.461 4.982 50 30 HJEARN COc1ccc(-c2cc(N[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2OC)cc1 ZINC000007363977 569235555 /nfs/dbraw/zinc/23/55/55/569235555.db2.gz RQYCVHWUZOUAIA-MRXNPFEDSA-N 0 0 401.466 4.682 50 30 HJEARN N#Cc1ccc(SCC(=O)NC2(c3nc(-c4ccsc4)no3)CCCCC2)cc1 ZINC000089781014 569264300 /nfs/dbraw/zinc/26/43/00/569264300.db2.gz SAKWZKLARIGNEP-UHFFFAOYSA-N 0 0 424.551 4.738 50 30 HJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 ZINC000002100622 569281348 /nfs/dbraw/zinc/28/13/48/569281348.db2.gz MBVPWLSUAKQNHY-QRVIBDJDSA-N 0 0 416.429 4.677 50 30 biogenic HJEARN CN1C(=O)[C@H](CC(=O)Nc2cccc3ccccc32)SC1=Nc1ccc(F)cc1 ZINC000252620201 569304198 /nfs/dbraw/zinc/30/41/98/569304198.db2.gz LZIKJRMVLKGGRS-IBGZPJMESA-N 0 0 407.470 4.569 50 30 HJEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252624205 569309536 /nfs/dbraw/zinc/30/95/36/569309536.db2.gz PIXTWKRGZGUQIE-APOQOXIPSA-N 0 0 424.526 4.902 50 30 HJEARN O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000252625398 569310291 /nfs/dbraw/zinc/31/02/91/569310291.db2.gz QJDNNMKTPDWXHE-WBCGYQJHSA-N 0 0 415.474 4.615 50 30 HJEARN CC(=NN1C(=O)CN(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000252639575 569317785 /nfs/dbraw/zinc/31/77/85/569317785.db2.gz YMGCXYXRPGGKIE-HSZRJFAPSA-N 0 0 404.901 4.502 50 30 HJEARN CCOC(=O)c1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCC3)cc1 ZINC000012285413 569319994 /nfs/dbraw/zinc/31/99/94/569319994.db2.gz JSRTXLBZOVDWOS-UHFFFAOYSA-N 0 0 407.539 4.909 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@@H]2c1ccccc1 ZINC000002245015 569323859 /nfs/dbraw/zinc/32/38/59/569323859.db2.gz JSUGDBGMJDAKOB-GOSISDBHSA-N 0 0 412.449 4.552 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2C1CCCCC1)CCCC3 ZINC000002266302 569325879 /nfs/dbraw/zinc/32/58/79/569325879.db2.gz KYSUNNLBNRHTDS-UHFFFAOYSA-N 0 0 400.573 4.768 50 30 HJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253410472 569366647 /nfs/dbraw/zinc/36/66/47/569366647.db2.gz NKEXRCFGPULPIJ-SNINMWPCSA-N 0 0 422.440 4.631 50 30 biogenic HJEARN CCCCCC(C=Nn1c(=O)[nH]c2c3cc(F)ccc3[nH]c2c1=O)=Cc1ccccc1 ZINC000002298533 569369572 /nfs/dbraw/zinc/36/95/72/569369572.db2.gz OYEUUFZIXZRDPX-XHDRYZQBSA-N 0 0 418.472 4.808 50 30 HJEARN O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002311395 569373870 /nfs/dbraw/zinc/37/38/70/569373870.db2.gz HAZGAFCWGOAYLT-UHFFFAOYSA-N 0 0 415.696 4.537 50 30 HJEARN O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccc(F)cc1 ZINC000002342888 569376410 /nfs/dbraw/zinc/37/64/10/569376410.db2.gz BUHAHVFKHNXZEW-UHFFFAOYSA-N 0 0 421.811 4.986 50 30 HJEARN N#Cc1c(Cl)c(Cl)c2nnc(-c3ccc(Br)cc3)n2c1Cl ZINC000000712627 569384217 /nfs/dbraw/zinc/38/42/17/569384217.db2.gz JRVFTZOQBIHIEK-UHFFFAOYSA-N 0 0 402.466 4.991 50 30 HJEARN CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000002356223 569385387 /nfs/dbraw/zinc/38/53/87/569385387.db2.gz HYDCBBQJRLGGNY-FCVXWEMSSA-N 0 0 410.499 4.619 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cccc(OC)c1 ZINC000002446981 569401458 /nfs/dbraw/zinc/40/14/58/569401458.db2.gz SZHHZTQQORWYIB-UHFFFAOYSA-N 0 0 422.554 4.994 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)cc1OC ZINC000012861929 569404172 /nfs/dbraw/zinc/40/41/72/569404172.db2.gz IRXAYJNQWRXLGZ-XKZIYDEJSA-N 0 0 408.450 4.806 50 30 biogenic HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c1OC ZINC000012860088 569404225 /nfs/dbraw/zinc/40/42/25/569404225.db2.gz YVGDNVNWUMDUQJ-XKZIYDEJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN CSc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000038653680 571052522 /nfs/dbraw/zinc/05/25/22/571052522.db2.gz OZVMNRVGAUQAAS-UHFFFAOYSA-N 0 0 420.513 4.823 50 30 HJEARN COc1ccccc1Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000067258437 571057509 /nfs/dbraw/zinc/05/75/09/571057509.db2.gz GLOVQEKYBWXMIU-UHFFFAOYSA-N 0 0 413.502 4.617 50 30 HJEARN COc1cccc(Cn2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 ZINC000067258773 571057875 /nfs/dbraw/zinc/05/78/75/571057875.db2.gz JCSJOQDUFYHLPJ-UHFFFAOYSA-N 0 0 413.502 4.617 50 30 HJEARN CN(C)c1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1 ZINC000067259070 571058248 /nfs/dbraw/zinc/05/82/48/571058248.db2.gz RDHYWGJVVHQUSC-UHFFFAOYSA-N 0 0 412.518 4.616 50 30 HJEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1cc3ccccc3o1)sc1c2CCC1 ZINC000008704570 571102870 /nfs/dbraw/zinc/10/28/70/571102870.db2.gz ADICPMLJLFZQDZ-UHFFFAOYSA-N 0 0 422.531 4.854 50 30 HJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n2)cc1 ZINC000008843602 571124326 /nfs/dbraw/zinc/12/43/26/571124326.db2.gz FWIPIPNUKDSDBE-UHFFFAOYSA-N 0 0 423.460 4.654 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CCCC3 ZINC000039929804 571134820 /nfs/dbraw/zinc/13/48/20/571134820.db2.gz DZVHTEIHLNIXLN-UHFFFAOYSA-N 0 0 422.579 4.950 50 30 HJEARN C=CCN1c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2OCC(C)(C)C1=O ZINC000008958743 571181881 /nfs/dbraw/zinc/18/18/81/571181881.db2.gz MIRAEWMFBWYIIV-UHFFFAOYSA-N 0 0 414.889 4.539 50 30 HJEARN Oc1ccc(Br)cc1CN=Nc1ccnc(SCc2ccccc2)n1 ZINC000009031792 571212691 /nfs/dbraw/zinc/21/26/91/571212691.db2.gz YZMOSJNPFJGDBJ-SRZZPIQSSA-N 0 0 415.316 4.683 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2Cl)cc1 ZINC000009042991 571215226 /nfs/dbraw/zinc/21/52/26/571215226.db2.gz FWQPRMKYFBIPTQ-FQEVSTJZSA-N 0 0 423.852 4.720 50 30 HJEARN Cc1ccsc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2C1=O ZINC000009047573 571215627 /nfs/dbraw/zinc/21/56/27/571215627.db2.gz BXMRISRENODGKM-UNOMPAQXSA-N 0 0 412.488 4.749 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009111012 571223101 /nfs/dbraw/zinc/22/31/01/571223101.db2.gz CGFGBNVYSHIFAH-HSZRJFAPSA-N 0 0 413.473 4.516 50 30 HJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009272435 571244498 /nfs/dbraw/zinc/24/44/98/571244498.db2.gz SXKIAWCZRRRSFP-HXUWFJFHSA-N 0 0 423.852 4.720 50 30 HJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000009302052 571246125 /nfs/dbraw/zinc/24/61/25/571246125.db2.gz YEFANLJBQRYJNJ-IBGZPJMESA-N 0 0 416.458 4.981 50 30 HJEARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1ncccc1C#N ZINC000009377007 571253004 /nfs/dbraw/zinc/25/30/04/571253004.db2.gz LJJJTDVUHAZNNX-UHFFFAOYSA-N 0 0 423.519 4.589 50 30 HJEARN N#Cc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1Cl ZINC000009478372 571261893 /nfs/dbraw/zinc/26/18/93/571261893.db2.gz BRYNOQSKSMYTMU-UHFFFAOYSA-N 0 0 419.894 4.677 50 30 HJEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O ZINC000009483656 571262162 /nfs/dbraw/zinc/26/21/62/571262162.db2.gz GDWXOBTUMKNTEP-LJZVVVFJSA-N 0 0 407.249 4.940 50 30 HJEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)n1 ZINC000010267115 571298694 /nfs/dbraw/zinc/29/86/94/571298694.db2.gz BVWQSXJSSXNTJU-LLVKDONJSA-N 0 0 411.861 4.944 50 30 HJEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2[nH]c3ccc(C)cc3s2)o1 ZINC000080340417 571308569 /nfs/dbraw/zinc/30/85/69/571308569.db2.gz RBTAWKZBFALABZ-NHDPSOOVSA-N 0 0 408.439 5.228 50 30 HJEARN N#Cc1ccc(COCC2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000077191653 571312331 /nfs/dbraw/zinc/31/23/31/571312331.db2.gz MPVXYIJKLATGKV-UHFFFAOYSA-N 0 0 418.415 4.526 50 30 HJEARN C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000096921010 518322078 /nfs/dbraw/zinc/32/20/78/518322078.db2.gz LCNZDHDWWVHZQX-CPNJWEJPSA-N 0 0 413.495 4.642 50 30 HJEARN C=C(C)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(CC)cc2)cc1 ZINC000023334927 518606959 /nfs/dbraw/zinc/60/69/59/518606959.db2.gz FAVDJGHOIHRMKK-UHFFFAOYSA-N 0 0 417.509 4.584 50 30 HJEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 ZINC000055464394 518647029 /nfs/dbraw/zinc/64/70/29/518647029.db2.gz AGHKAWLEMNHXDB-FMIVXFBMSA-N 0 0 403.570 4.995 50 30 HJEARN C=CCN(CC=C)C(=O)c1cccc(-n2nc(-c3nnc(C)o3)cc2CCC(C)C)c1 ZINC000023333942 518768129 /nfs/dbraw/zinc/76/81/29/518768129.db2.gz PDPDUISTRDKPCM-UHFFFAOYSA-N 0 0 419.529 4.634 50 30 HJEARN C=CCN(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1ccc(OC)cc1 ZINC000036114760 518795523 /nfs/dbraw/zinc/79/55/23/518795523.db2.gz AACLPHIYOYNHCL-UHFFFAOYSA-N 0 0 408.523 4.868 50 30 HJEARN C=CCN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)NC1=S ZINC000033334335 518832313 /nfs/dbraw/zinc/83/23/13/518832313.db2.gz ZJUXWPOZZYUDAG-PDGQHHTCSA-N 0 0 412.898 4.572 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(C)cc1 ZINC000009353778 518835708 /nfs/dbraw/zinc/83/57/08/518835708.db2.gz AOUYBSDPEOKPOW-SFHVURJKSA-N 0 0 412.283 4.522 50 30 HJEARN C=CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)C1=O ZINC000032100748 518875551 /nfs/dbraw/zinc/87/55/51/518875551.db2.gz WGYNFLOVLNHYNK-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCOc1ccccc1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1 ZINC000032425560 519067028 /nfs/dbraw/zinc/06/70/28/519067028.db2.gz MUSGSSBAVQTORJ-UHFFFAOYSA-N 0 0 411.458 4.725 50 30 HJEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(Cc2ccc3c(c2)OCO3)no1 ZINC000012037789 519119555 /nfs/dbraw/zinc/11/95/55/519119555.db2.gz KLLJJBZKABWSPQ-PMACEKPBSA-N 0 0 406.482 4.676 50 30 HJEARN C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC ZINC000015008590 519126319 /nfs/dbraw/zinc/12/63/19/519126319.db2.gz ZKXNCCOEQMSJNJ-UNOMPAQXSA-N 0 0 413.470 4.808 50 30 HJEARN C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCCCC1 ZINC000044085763 519148230 /nfs/dbraw/zinc/14/82/30/519148230.db2.gz ZUKNGEOZQUHNAZ-UHFFFAOYSA-N 0 0 420.376 4.603 50 30 HJEARN C=CCn1c(-c2ccccc2)c(NC(=O)OCC)sc1=NN=Cc1ccccc1 ZINC000027016033 519149831 /nfs/dbraw/zinc/14/98/31/519149831.db2.gz FQCDOVRWBFFNBR-MQIKJTMWSA-N 0 0 406.511 4.906 50 30 HJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cn(C)c2ccccc12 ZINC000007459137 519191707 /nfs/dbraw/zinc/19/17/07/519191707.db2.gz KMQILAJTTKNTLM-UHFFFAOYSA-N 0 0 402.523 4.522 50 30 HJEARN C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000009327851 519206405 /nfs/dbraw/zinc/20/64/05/519206405.db2.gz NTFRKBANUKUFEO-UHFFFAOYSA-N 0 0 416.934 4.682 50 30 HJEARN C=CCn1c(SCc2cc(=O)oc3cc(CC)ccc23)nnc1-c1ccoc1C ZINC000006911443 519236976 /nfs/dbraw/zinc/23/69/76/519236976.db2.gz JOZXFEMTLJYQED-UHFFFAOYSA-N 0 0 407.495 4.994 50 30 HJEARN C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 ZINC000023635005 519253748 /nfs/dbraw/zinc/25/37/48/519253748.db2.gz MGHRTRXBDXAGQG-ZDUSSCGKSA-N 0 0 423.929 4.874 50 30 HJEARN C=CCn1c2ccccc2c2nnc(SCc3cc4c(cc3Cl)OCO4)nc21 ZINC000000718244 519264518 /nfs/dbraw/zinc/26/45/18/519264518.db2.gz IZKDHIMSZDRSDG-UHFFFAOYSA-N 0 0 410.886 4.840 50 30 HJEARN C=CCn1nc(SCC(C)C)n2c1nc1c(c2=O)[C@](C)(CC)Cc2ccccc2-1 ZINC000015839381 519291398 /nfs/dbraw/zinc/29/13/98/519291398.db2.gz OSEVWJXLNLHEER-HSZRJFAPSA-N 0 0 408.571 4.716 50 30 HJEARN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 ZINC000238901393 519760120 /nfs/dbraw/zinc/76/01/20/519760120.db2.gz LXMSZDCAJNLERA-SAIKLKBZSA-N 0 0 416.583 4.852 50 30 HJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000021721901 519877237 /nfs/dbraw/zinc/87/72/37/519877237.db2.gz XNXXGVVLJOBQSL-RUZDIDTESA-N 0 0 417.553 4.829 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 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50 30 HJEARN Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000004879282 559196075 /nfs/dbraw/zinc/19/60/75/559196075.db2.gz WTVGHDGDJXDFEZ-OAQYLSRUSA-N 0 0 402.523 4.901 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O ZINC000004910255 559202052 /nfs/dbraw/zinc/20/20/52/559202052.db2.gz GYXWXSGHDDNYNE-KRWDZBQOSA-N 0 0 409.917 4.579 50 30 HJEARN C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3 ZINC000000909640 560180033 /nfs/dbraw/zinc/18/00/33/560180033.db2.gz XAKJIQPEGSCYIP-UHFFFAOYSA-N 0 0 416.593 4.949 50 30 in-vitro HJEARN Cc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)c(C)c1 ZINC000206226836 560554869 /nfs/dbraw/zinc/55/48/69/560554869.db2.gz JTUBWWPECIDRFZ-XBGCBYBZSA-N 0 0 411.501 4.710 50 30 HJEARN COc1ccc2[nH]cc(C(=O)C3=Cc4cc(OC)c(OC)cc4CC(C)(C)N3C)c2c1 ZINC000062001642 560565903 /nfs/dbraw/zinc/56/59/03/560565903.db2.gz QZJIIPACEATVGX-UHFFFAOYSA-N 0 0 420.509 4.684 50 30 biogenic HJEARN C[C@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C1 ZINC000005350544 560568859 /nfs/dbraw/zinc/56/88/59/560568859.db2.gz XGZGTVFQKYPQOS-HBCQQBENSA-N 0 0 411.918 4.668 50 30 HJEARN C[C@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1 ZINC000005346326 560570326 /nfs/dbraw/zinc/57/03/26/560570326.db2.gz GYIULSYKBKNCKL-HBCQQBENSA-N 0 0 411.918 4.668 50 30 HJEARN COc1cc2c(cc1OC)C(=CC(=O)CCCOc1ccc(Cl)cc1C)NCC2 ZINC000005389428 560580350 /nfs/dbraw/zinc/58/03/50/560580350.db2.gz GZJDCASTSALHTR-MOSHPQCFSA-N 0 0 415.917 4.581 50 30 HJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cnc2ccccc2n1 ZINC000005459979 560590805 /nfs/dbraw/zinc/59/08/05/560590805.db2.gz AKFBXNZQDFPCDF-MZJWZYIUSA-N 0 0 405.465 4.619 50 30 HJEARN CO/N=C(\c1ccc(C)cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005539504 560606517 /nfs/dbraw/zinc/60/65/17/560606517.db2.gz SMCVVHVIHCCMQJ-WCWDXBQESA-N 0 0 406.438 4.760 50 30 HJEARN CCOC(=O)c1c(NC2=C(Cl)C(=O)c3ccccc3C2=O)sc2c1CCCC2 ZINC000005555281 560609003 /nfs/dbraw/zinc/60/90/03/560609003.db2.gz VGDRYFKATMUUMU-UHFFFAOYSA-N 0 0 415.898 4.745 50 30 HJEARN O=C(/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000005694642 560627304 /nfs/dbraw/zinc/62/73/04/560627304.db2.gz LTJTWTZLJKHPNZ-ONNFQVAWSA-N 0 0 401.260 4.854 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)S/C1=N\C1CCCCCC1 ZINC000017242769 560705214 /nfs/dbraw/zinc/70/52/14/560705214.db2.gz AVIJUDRQIJFQKZ-WXVFVKJXSA-N 0 0 407.967 4.711 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)c1 ZINC000018054051 560774189 /nfs/dbraw/zinc/77/41/89/560774189.db2.gz UZWHWEYSDPAGPX-OAQYLSRUSA-N 0 0 407.539 4.694 50 30 HJEARN O=C1C[C@@H](c2ccccc2)CC2=Nc3nnnn3[C@@H](c3ccc(-c4ccccc4)cc3)C12 ZINC000018200956 560783114 /nfs/dbraw/zinc/78/31/14/560783114.db2.gz RHVCJXAIWXDMCW-OFVILXPXSA-N 0 0 419.488 4.756 50 30 HJEARN CCCCCC(C=Nn1c(=O)[nH]c2c3cc(F)ccc3[nH]c2c1=O)=Cc1ccccc1 ZINC000005690361 560785034 /nfs/dbraw/zinc/78/50/34/560785034.db2.gz OYEUUFZIXZRDPX-ANEZZABFSA-N 0 0 418.472 4.808 50 30 HJEARN FC(F)Sc1ccc(/N=C2\NN=C(c3ccc4c(c3)OCCO4)CS2)cc1 ZINC000005692849 560785972 /nfs/dbraw/zinc/78/59/72/560785972.db2.gz VESXKZVVGJIGJD-UHFFFAOYSA-N 0 0 407.467 4.501 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(Cc3ccccc3)c(=N)c1[C@H]2c1ccccc1 ZINC000101149672 560788621 /nfs/dbraw/zinc/78/86/21/560788621.db2.gz GWUJQXSTGQOGDA-NRFANRHFSA-N 0 0 411.505 4.578 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(F)cc1 ZINC000101226177 560789242 /nfs/dbraw/zinc/78/92/42/560789242.db2.gz JNSPHLYCTQKIML-OVJLLXBISA-N 0 0 417.893 4.625 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(Cl)cc1 ZINC000101284724 560790636 /nfs/dbraw/zinc/79/06/36/560790636.db2.gz IKVUYOGOYVRUNZ-GOSISDBHSA-N 0 0 403.914 4.519 50 30 HJEARN O=C1C(c2nc3ccccc3s2)=C2NC(=O)c3ccccc3N2[C@H]1c1ccccc1 ZINC000102235722 560808873 /nfs/dbraw/zinc/80/88/73/560808873.db2.gz BDRKMWUHCCMOJC-FQEVSTJZSA-N 0 0 409.470 4.539 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000102494996 560812286 /nfs/dbraw/zinc/81/22/86/560812286.db2.gz RIFYOLUVGVRGCO-WOOAAIBNSA-N 0 0 404.491 4.695 50 30 HJEARN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C1 ZINC000102732208 560822649 /nfs/dbraw/zinc/82/26/49/560822649.db2.gz QPUWDSOFQLWOQR-SCTDSRPQSA-N 0 0 406.530 4.595 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102799315 560828197 /nfs/dbraw/zinc/82/81/97/560828197.db2.gz QTQWPZWOQUVKRA-AYWGPLOBSA-N 0 0 413.473 4.626 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102801426 560828643 /nfs/dbraw/zinc/82/86/43/560828643.db2.gz RGHSAHLQWHXAHA-MOBKVPTQSA-N 0 0 423.509 4.711 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102801605 560828658 /nfs/dbraw/zinc/82/86/58/560828658.db2.gz KLDSMTVWVMGSQO-YDJIHCHBSA-N 0 0 408.454 4.597 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102801762 560828773 /nfs/dbraw/zinc/82/87/73/560828773.db2.gz PTUTWGLGOKCGLA-MOBKVPTQSA-N 0 0 423.509 4.706 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102932486 560835583 /nfs/dbraw/zinc/83/55/83/560835583.db2.gz UCURPSAFUOYXOG-MOBKVPTQSA-N 0 0 407.510 4.577 50 30 HJEARN CNc1ccc(Br)cc(C(=O)/C=C\c2cccc(C(F)(F)F)c2)c1=O ZINC000105073617 560861473 /nfs/dbraw/zinc/86/14/73/560861473.db2.gz KYBMEJYYXMRBAI-YVMONPNESA-N 0 0 412.205 4.766 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Oc2ccccc2)c1 ZINC000006485687 560872470 /nfs/dbraw/zinc/87/24/70/560872470.db2.gz LLDWKZWMCLCQQO-UHFFFAOYSA-N 0 0 406.825 4.799 50 30 HJEARN Cc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 ZINC000044858703 560897533 /nfs/dbraw/zinc/89/75/33/560897533.db2.gz ONIOIEAROHLTHI-JOCHJYFZSA-N 0 0 416.456 4.605 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2C)cc1 ZINC000044859208 560897643 /nfs/dbraw/zinc/89/76/43/560897643.db2.gz YJFCKNMOSCLYJQ-HSZRJFAPSA-N 0 0 412.493 4.774 50 30 HJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccccn2)cc1 ZINC000046126029 568428578 /nfs/dbraw/zinc/42/85/78/568428578.db2.gz XXPDNOFMGUWFAW-UHFFFAOYSA-N 0 0 416.525 4.786 50 30 HJEARN N#Cc1ccc(N2CCC(C(=O)N(Cc3cccs3)c3ccc(F)cc3)CC2)nc1 ZINC000048300061 568437199 /nfs/dbraw/zinc/43/71/99/568437199.db2.gz JIKMMPYDDGUJIR-UHFFFAOYSA-N 0 0 420.513 4.604 50 30 HJEARN C=CCNC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCCC2 ZINC000002668417 568454180 /nfs/dbraw/zinc/45/41/80/568454180.db2.gz TWSMPNNDGXKFMC-VAWYXSNFSA-N 0 0 400.931 4.848 50 30 HJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)C[C@@H](C)c2ccccc2)c1C#N ZINC000012239717 568455365 /nfs/dbraw/zinc/45/53/65/568455365.db2.gz OHZFSIDSVBTGIS-MRXNPFEDSA-N 0 0 407.514 4.767 50 30 HJEARN N#Cc1ccc(-c2ccco2)nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000012250985 568456173 /nfs/dbraw/zinc/45/61/73/568456173.db2.gz OZCWEUJBEYEDCZ-UHFFFAOYSA-N 0 0 414.284 4.707 50 30 HJEARN CCN1C(=O)N(C(C)=O)[C@@H](c2ccccc2)C(C(=O)/C=C/c2ccc(OC)cc2)=C1C ZINC000006604161 568456387 /nfs/dbraw/zinc/45/63/87/568456387.db2.gz JYJUXPRGRXNGOR-LXGWOEDASA-N 0 0 418.493 4.597 50 30 HJEARN COc1c(Br)cc(Br)cc1C=C1C(=O)c2ccccc2C1=O ZINC000000656926 568459690 /nfs/dbraw/zinc/45/96/90/568459690.db2.gz OTHUVNMIIROSFV-UHFFFAOYSA-N 0 0 422.072 4.683 50 30 HJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000007107124 568471604 /nfs/dbraw/zinc/47/16/04/568471604.db2.gz FHIPHZHZXJGUFV-UHFFFAOYSA-N 0 0 419.934 4.741 50 30 HJEARN COc1ccc(OC)c([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c1 ZINC000012349587 568495803 /nfs/dbraw/zinc/49/58/03/568495803.db2.gz WTGYZBFSRMJGTP-JOCHJYFZSA-N 0 0 407.466 4.633 50 30 HJEARN CSc1c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)sc2nc(N)c1C#N ZINC000020458741 568609581 /nfs/dbraw/zinc/60/95/81/568609581.db2.gz MHQZIGLIBLBXKU-UHFFFAOYSA-N 0 0 409.323 4.592 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCCc3nc(-c4ccccc4)no3)sc2C1 ZINC000021524104 568708073 /nfs/dbraw/zinc/70/80/73/568708073.db2.gz NLKYBZFYKWKHNJ-AWEZNQCLSA-N 0 0 406.511 4.756 50 30 HJEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)cc3)S2)c(C)c1 ZINC000000849295 568710889 /nfs/dbraw/zinc/71/08/89/568710889.db2.gz OULPOOGRNKWKPS-WXVFVKJXSA-N 0 0 401.919 4.547 50 30 HJEARN COC(=O)c1sc(NC(=O)c2c(C)onc2-c2ccccc2Cl)c(C#N)c1C ZINC000000997427 568760017 /nfs/dbraw/zinc/76/00/17/568760017.db2.gz KVPRQYKENPORKB-UHFFFAOYSA-N 0 0 415.858 4.584 50 30 HJEARN C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC ZINC000001013022 568763106 /nfs/dbraw/zinc/76/31/06/568763106.db2.gz ZKXNCCOEQMSJNJ-XDHOZWIPSA-N 0 0 413.470 4.808 50 30 HJEARN N#Cc1c(Cl)nsc1NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000052486844 568767223 /nfs/dbraw/zinc/76/72/23/568767223.db2.gz RKMAKLOBDPOJGV-UHFFFAOYSA-N 0 0 400.857 4.763 50 30 HJEARN C=CCn1c(SCc2nc3cc(Cl)ccc3[nH]2)nnc1-c1ccc(OC)cc1 ZINC000097165094 568769319 /nfs/dbraw/zinc/76/93/19/568769319.db2.gz XUCVNFTUNQWXHK-UHFFFAOYSA-N 0 0 411.918 4.962 50 30 HJEARN CN=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1c(F)cccc1F ZINC000263640098 568824241 /nfs/dbraw/zinc/82/42/41/568824241.db2.gz XQIZJYIBGSLVFM-UHFFFAOYSA-N 0 0 409.811 4.790 50 30 HJEARN C=CCSC1=NC(C)(C)C[C@]2(C[C@@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 ZINC000005823723 568824287 /nfs/dbraw/zinc/82/42/87/568824287.db2.gz IFGKIGVDILAGBM-GAJHUEQPSA-N 0 0 410.539 4.756 50 30 HJEARN N#Cc1ccc(CN2CCCN(c3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1 ZINC000034734431 568824644 /nfs/dbraw/zinc/82/46/44/568824644.db2.gz UJYBTORSHOLMGU-UHFFFAOYSA-N 0 0 424.504 4.572 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1cccs1)[C@@H]1CCCCN21 ZINC000005936116 568830518 /nfs/dbraw/zinc/83/05/18/568830518.db2.gz IDMGGRDKWDCZOA-NZQKXSOJSA-N 0 0 402.523 4.550 50 30 HJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 ZINC000005959411 568832424 /nfs/dbraw/zinc/83/24/24/568832424.db2.gz RYWSNCONMHJNLB-CFRMEGHHSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000006024723 568835561 /nfs/dbraw/zinc/83/55/61/568835561.db2.gz FKTNEDDSVGBCPD-OAQYLSRUSA-N 0 0 402.450 4.637 50 30 HJEARN C=CCN1c2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccccc2C1=O ZINC000003040727 568847737 /nfs/dbraw/zinc/84/77/37/568847737.db2.gz ZOROPJRGCXQCKN-UHFFFAOYSA-N 0 0 414.530 4.957 50 30 HJEARN COc1ccc(C(=O)Oc2ccc(C=Nc3ccc(C(C)=O)cc3)cc2[N+](=O)[O-])cc1 ZINC000003082180 568854286 /nfs/dbraw/zinc/85/42/86/568854286.db2.gz RLSAGIPCNHGOOD-ZVHZXABRSA-N 0 0 418.405 4.776 50 30 HJEARN CN(C=CC(=O)c1ccc(Br)cc1)OC(=O)Nc1ccccc1Cl ZINC000003118750 568856599 /nfs/dbraw/zinc/85/65/99/568856599.db2.gz CKLCDZJXLDUBGV-ZHACJKMWSA-N 0 0 409.667 4.894 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1C1CCCCC1 ZINC000003302654 568876933 /nfs/dbraw/zinc/87/69/33/568876933.db2.gz MKMVUJZFJPBWST-UHFFFAOYSA-N 0 0 422.501 4.844 50 30 HJEARN N#CCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1ccccc1 ZINC000003319729 568880068 /nfs/dbraw/zinc/88/00/68/568880068.db2.gz BPDFOSSMXLCNTE-UHFFFAOYSA-N 0 0 400.434 4.583 50 30 HJEARN COc1ccc2c(C)cc(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc2c1 ZINC000003370445 568890433 /nfs/dbraw/zinc/89/04/33/568890433.db2.gz OURNCLQAUYVGIL-UHFFFAOYSA-N 0 0 409.486 4.730 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3cc(F)c(F)cc3Cl)s2)cc1 ZINC000003413482 568898732 /nfs/dbraw/zinc/89/87/32/568898732.db2.gz BSNREKMUTKGNLR-UHFFFAOYSA-N 0 0 422.869 4.886 50 30 HJEARN C=CCn1c(SCc2nc3ccccc3nc2C)nc2cc(Cl)ccc2c1=O ZINC000003443448 568904091 /nfs/dbraw/zinc/90/40/91/568904091.db2.gz BAUPXSHULLFLEH-UHFFFAOYSA-N 0 0 408.914 4.780 50 30 HJEARN Cc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)coc2c1 ZINC000003448968 568905104 /nfs/dbraw/zinc/90/51/04/568905104.db2.gz SGXIGFRZEPELKD-AWEZNQCLSA-N 0 0 422.506 4.524 50 30 HJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nnc1-c1ccccc1OC ZINC000003455313 568906253 /nfs/dbraw/zinc/90/62/53/568906253.db2.gz SXQUHKTYYQSTPY-UHFFFAOYSA-N 0 0 418.522 4.904 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccc(C)c1 ZINC000003457487 568906644 /nfs/dbraw/zinc/90/66/44/568906644.db2.gz YHIAZTOREGLKKZ-UHFFFAOYSA-N 0 0 418.444 4.588 50 30 HJEARN N#Cc1ccc(Cn2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)cc1 ZINC000012690148 568908082 /nfs/dbraw/zinc/90/80/82/568908082.db2.gz NWXGBGLBDBZOIQ-UHFFFAOYSA-N 0 0 422.307 4.807 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1C)CCC3 ZINC000001244885 568908462 /nfs/dbraw/zinc/90/84/62/568908462.db2.gz SSOCLUSIYZYWKK-UHFFFAOYSA-N 0 0 408.552 4.560 50 30 HJEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(C)cc2O)c1O ZINC000001435118 568942856 /nfs/dbraw/zinc/94/28/56/568942856.db2.gz XRSFKGXPXGUAIL-CNHKJKLMSA-N 0 0 415.081 4.690 50 30 HJEARN CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\CCc1ccccc1 ZINC000004107866 568943626 /nfs/dbraw/zinc/94/36/26/568943626.db2.gz FWXSDIAASLCCGI-MGXYOJEMSA-N 0 0 415.971 4.855 50 30 HJEARN CC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)F)NN=c1[nH]c2ccccc2s1 ZINC000004113486 568944183 /nfs/dbraw/zinc/94/41/83/568944183.db2.gz RJPJHAMMSTTWOF-SREVYHEPSA-N 0 0 401.307 4.519 50 30 HJEARN C=C(C)CSc1nc2c(c(=O)n1-c1ccccc1)CC1=C(C[C@@](C)(CC)OC1)N2 ZINC000004200203 568951496 /nfs/dbraw/zinc/95/14/96/568951496.db2.gz QTNJAIKVRGJYGR-HSZRJFAPSA-N 0 0 409.555 4.712 50 30 HJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1C ZINC000004212105 568952113 /nfs/dbraw/zinc/95/21/13/568952113.db2.gz KOCLHJLQKDLDFD-UHFFFAOYSA-N 0 0 422.529 4.675 50 30 HJEARN C=CCn1c(SCc2cc(=O)oc3cc(O)c(CC)cc23)nnc1-c1ccccc1 ZINC000004285919 568959162 /nfs/dbraw/zinc/95/91/62/568959162.db2.gz HQDBKVNGABUDMT-UHFFFAOYSA-N 0 0 419.506 4.798 50 30 HJEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000005235742 568964956 /nfs/dbraw/zinc/96/49/56/568964956.db2.gz XQGBYRJTMLLLRI-MRXNPFEDSA-N 0 0 410.315 4.774 50 30 HJEARN CCNC(=O)c1cccc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000007988889 568966102 /nfs/dbraw/zinc/96/61/02/568966102.db2.gz NJOHKOLEVJCIMT-UHFFFAOYSA-N 0 0 401.491 4.711 50 30 HJEARN C=CCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccccc1 ZINC000006586578 568968121 /nfs/dbraw/zinc/96/81/21/568968121.db2.gz JHMPTEDAUKCDCY-KNTRCKAVSA-N 0 0 412.489 4.571 50 30 HJEARN COc1cccc(NC(=NC(=O)c2ccccc2)NCCc2c[nH]c3ccccc23)c1 ZINC000066437738 568971027 /nfs/dbraw/zinc/97/10/27/568971027.db2.gz AKSIWRUQANMRCQ-UHFFFAOYSA-N 0 0 412.493 4.617 50 30 biogenic HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1ccc(F)cc1 ZINC000066437809 568971073 /nfs/dbraw/zinc/97/10/73/568971073.db2.gz LGWAQORFIXOJHS-UHFFFAOYSA-N 0 0 418.447 4.887 50 30 HJEARN Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C#N)n2n1 ZINC000008131353 568975449 /nfs/dbraw/zinc/97/54/49/568975449.db2.gz WZYZJDBZXILURU-UHFFFAOYSA-N 0 0 413.506 4.616 50 30 HJEARN N#Cc1ccc(OCC(=O)Nc2ccc(Sc3nc4ccccc4[nH]3)cc2)cc1 ZINC000008216645 568982939 /nfs/dbraw/zinc/98/29/39/568982939.db2.gz LEZHHGLYURSLRE-UHFFFAOYSA-N 0 0 400.463 4.603 50 30 HJEARN C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccco1 ZINC000012291503 568994373 /nfs/dbraw/zinc/99/43/73/568994373.db2.gz QDSRWRLHEGBCKS-UHFFFAOYSA-N 0 0 423.523 4.725 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CC(=O)N(CCCC)C1 ZINC000014095558 569001512 /nfs/dbraw/zinc/00/15/12/569001512.db2.gz GBBXSURFSQYORZ-OAQYLSRUSA-N 0 0 417.553 4.960 50 30 HJEARN C=C(C)CSc1nn(CCCC)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 ZINC000015839369 569005101 /nfs/dbraw/zinc/00/51/01/569005101.db2.gz BVUAOAHBAGPQKB-UHFFFAOYSA-N 0 0 408.571 4.860 50 30 HJEARN C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000630231 569005950 /nfs/dbraw/zinc/00/59/50/569005950.db2.gz HGNGTSGNVMTWLY-LLVKDONJSA-N 0 0 403.598 4.826 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000018081036 569006133 /nfs/dbraw/zinc/00/61/33/569006133.db2.gz IFSSTGXQTJGBNE-OAQYLSRUSA-N 0 0 407.901 4.650 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc(CC)cc2c1=O ZINC000000909633 569006168 /nfs/dbraw/zinc/00/61/68/569006168.db2.gz QCPQGHLHIYLDOF-UHFFFAOYSA-N 0 0 413.568 4.554 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(=O)CC)c1ccccc1-2 ZINC000002122469 569007024 /nfs/dbraw/zinc/00/70/24/569007024.db2.gz ADHFVXFTTWTCQK-NRFANRHFSA-N 0 0 422.485 4.790 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccncc1 ZINC000002368596 569007184 /nfs/dbraw/zinc/00/71/84/569007184.db2.gz KVXJMBTXMQZQED-UHFFFAOYSA-N 0 0 407.543 4.554 50 30 HJEARN C=CCn1c(S[C@H](C)c2nc(C(C)C)no2)nc2sc3c(c2c1=O)CCCC3 ZINC000012859779 569011531 /nfs/dbraw/zinc/01/15/31/569011531.db2.gz GUFQMIUZXYDXNX-GFCCVEGCSA-N 0 0 416.572 4.883 50 30 HJEARN C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 ZINC000001786472 569052975 /nfs/dbraw/zinc/05/29/75/569052975.db2.gz GTDZIXFLAIIDFR-QGZVFWFLSA-N 0 0 412.580 4.882 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000013807096 569061599 /nfs/dbraw/zinc/06/15/99/569061599.db2.gz BRGWCFJEVXBYMK-JAIQZWGSSA-N 0 0 405.337 4.569 50 30 HJEARN CCc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc43)CC2)c1 ZINC000064473583 569063820 /nfs/dbraw/zinc/06/38/20/569063820.db2.gz NUIJVBBCLVPJRK-UHFFFAOYSA-N 0 0 414.509 4.533 50 30 HJEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 ZINC000064473784 569063887 /nfs/dbraw/zinc/06/38/87/569063887.db2.gz CNZVRTMZCVDZNS-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCN21 ZINC000006585697 569067688 /nfs/dbraw/zinc/06/76/88/569067688.db2.gz BZFLYVSUGVXFCG-XUZZJYLKSA-N 0 0 416.912 4.752 50 30 HJEARN C=CCn1c2ncn(Cc3csc(-c4ccc(C)cc4)n3)c(=O)c2sc1=S ZINC000006589154 569068026 /nfs/dbraw/zinc/06/80/26/569068026.db2.gz NKXPQDVRPFASHH-UHFFFAOYSA-N 0 0 412.565 4.655 50 30 HJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000006648084 569080771 /nfs/dbraw/zinc/08/07/71/569080771.db2.gz ZZAJKLLJHDLIQK-UHFFFAOYSA-N 0 0 402.863 4.515 50 30 HJEARN CCc1cc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n2c3ccccc3nc2c1C#N ZINC000006649009 569081259 /nfs/dbraw/zinc/08/12/59/569081259.db2.gz MUIZPTCSSDRMMR-HOTGVXAUSA-N 0 0 406.555 4.803 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2C)nc1 ZINC000006720279 569098205 /nfs/dbraw/zinc/09/82/05/569098205.db2.gz CSTHQXVMNXXMQC-QHCPKHFHSA-N 0 0 415.537 4.941 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccnc4)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000006732402 569103367 /nfs/dbraw/zinc/10/33/67/569103367.db2.gz DVJMQPKUSPYNHC-LJQANCHMSA-N 0 0 405.889 4.652 50 30 HJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(C)c4)nn32)cc1 ZINC000006732544 569103601 /nfs/dbraw/zinc/10/36/01/569103601.db2.gz WNYZUVJVRKSEMY-QFIPXVFZSA-N 0 0 414.509 4.920 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CCCC1=O)N2 ZINC000006855603 569155331 /nfs/dbraw/zinc/15/53/31/569155331.db2.gz YNNOWEHUHQKVPQ-INIZCTEOSA-N 0 0 401.557 4.534 50 30 HJEARN CC(C)N1c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2Sc2ncccc2C1=O ZINC000065241433 569204195 /nfs/dbraw/zinc/20/41/95/569204195.db2.gz IZLBYZYZLFUTHP-UHFFFAOYSA-N 0 0 414.490 4.725 50 30 HJEARN CC(C)CNC(=O)[C@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000007040311 569206735 /nfs/dbraw/zinc/20/67/35/569206735.db2.gz GACFQPQKFIKNEL-NSHDSACASA-N 0 0 413.490 4.953 50 30 HJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1 ZINC000065331175 569225208 /nfs/dbraw/zinc/22/52/08/569225208.db2.gz BZOZUBZKJLKGBE-QGZVFWFLSA-N 0 0 409.873 4.573 50 30 HJEARN Cc1ccc(-c2csc3ncnc(SCC(=O)NC4(C#N)CCCC4)c23)cc1 ZINC000007234166 569229998 /nfs/dbraw/zinc/22/99/98/569229998.db2.gz AGWQTEBXPRRXQB-UHFFFAOYSA-N 0 0 408.552 4.711 50 30 HJEARN CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc(C#N)cc1 ZINC000007272902 569231613 /nfs/dbraw/zinc/23/16/13/569231613.db2.gz YQOHPNCNEVLOOH-UHFFFAOYSA-N 0 0 406.507 4.870 50 30 HJEARN N#Cc1cccc(O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1 ZINC000007441528 569239095 /nfs/dbraw/zinc/23/90/95/569239095.db2.gz ITSPYAWHSBVARV-FQEVSTJZSA-N 0 0 407.813 4.879 50 30 HJEARN O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@H]1c1ccc2c(c1)OCCCO2 ZINC000002099816 569281242 /nfs/dbraw/zinc/28/12/42/569281242.db2.gz ZIEYLJSUFBTLJJ-DQEYMECFSA-N 0 0 402.446 4.750 50 30 biogenic HJEARN Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2Cl)cc1I ZINC000252459924 569286622 /nfs/dbraw/zinc/28/66/22/569286622.db2.gz AGAVPDIMBDDOOT-UHFFFAOYSA-N 0 0 400.603 4.912 50 30 HJEARN COc1cccc(NC2CCN(c3nc4c(c(C#N)c3C#N)CCCCCC4)CC2)c1 ZINC000252509016 569291385 /nfs/dbraw/zinc/29/13/85/569291385.db2.gz YBEQFNDJUGKIQB-UHFFFAOYSA-N 0 0 415.541 4.573 50 30 HJEARN O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccccc1OCc1ccccc1 ZINC000252510141 569291421 /nfs/dbraw/zinc/29/14/21/569291421.db2.gz ZCFDHVNFZIICGB-XSFVSMFZSA-N 0 0 400.390 4.518 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000012970184 569291628 /nfs/dbraw/zinc/29/16/28/569291628.db2.gz YOSMLUGWHTYIKN-HSZRJFAPSA-N 0 0 412.489 4.844 50 30 HJEARN C#CCOc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002165112 569292042 /nfs/dbraw/zinc/29/20/42/569292042.db2.gz YFBIOMGGBIJLKV-CPNJWEJPSA-N 0 0 413.882 4.992 50 30 HJEARN Cc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)C=CC=Cc3ccccc3)C2=O)cc1 ZINC000252581597 569294529 /nfs/dbraw/zinc/29/45/29/569294529.db2.gz BZMBRHILMNRGPH-VLJCMFSFSA-N 0 0 423.512 4.958 50 30 HJEARN Cc1ccc(S(=O)(=O)NN=Cc2cccc(OCc3ccccc3Cl)c2)cc1 ZINC000252610875 569300313 /nfs/dbraw/zinc/30/03/13/569300313.db2.gz IFGOSAGQDBTFQS-UHFFFAOYSA-N 0 0 414.914 4.540 50 30 HJEARN O=C(ON=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000252618367 569302553 /nfs/dbraw/zinc/30/25/53/569302553.db2.gz LFLKQAPQOZBZIP-WKQGCGSUSA-N 0 0 417.377 4.778 50 30 HJEARN CCCN1C(=O)/C(=C\c2ccc(OC)c(O)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252621701 569307654 /nfs/dbraw/zinc/30/76/54/569307654.db2.gz NFBLEPZIZAUJLG-GXTKKWAKSA-N 0 0 412.511 4.814 50 30 HJEARN CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252624921 569309860 /nfs/dbraw/zinc/30/98/60/569309860.db2.gz PYEJOGOZDWRRER-GNYMFXGWSA-N 0 0 418.902 4.687 50 30 HJEARN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000252626281 569310676 /nfs/dbraw/zinc/31/06/76/569310676.db2.gz QZTGGLZTFOWWSU-HBMCJLEFSA-N 0 0 418.294 4.565 50 30 HJEARN Cc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000252631050 569312655 /nfs/dbraw/zinc/31/26/55/569312655.db2.gz VHEFIQYVODYIBX-UHFFFAOYSA-N 0 0 401.474 4.808 50 30 HJEARN COc1cc(-c2nc3ccccn3c2N=Cc2c[nH]nc2-c2ccccc2)ccc1O ZINC000252631734 569312673 /nfs/dbraw/zinc/31/26/73/569312673.db2.gz VMDKSSAVTNXHFI-UHFFFAOYSA-N 0 0 409.449 4.856 50 30 HJEARN CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1O ZINC000252634237 569315521 /nfs/dbraw/zinc/31/55/21/569315521.db2.gz WLIXETYNUYQEBF-GNYMFXGWSA-N 0 0 418.902 4.687 50 30 HJEARN Oc1ccc(Br)cc1CN=Nc1ccnc(SCc2ccccc2)n1 ZINC000252641109 569318633 /nfs/dbraw/zinc/31/86/33/569318633.db2.gz YZMOSJNPFJGDBJ-UHFFFAOYSA-N 0 0 415.316 4.683 50 30 HJEARN C#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2 ZINC000002252789 569324644 /nfs/dbraw/zinc/32/46/44/569324644.db2.gz OSSNWEUZJHOCDX-UHFFFAOYSA-N 0 0 402.519 4.645 50 30 HJEARN CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1 ZINC000002318748 569374288 /nfs/dbraw/zinc/37/42/88/569374288.db2.gz RXDLWFHTNVSGHX-HXUWFJFHSA-N 0 0 421.589 4.804 50 30 HJEARN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1sc2c(c1C#N)CCCCCCCCCC2 ZINC000000655225 569383905 /nfs/dbraw/zinc/38/39/05/569383905.db2.gz PTCNKGCTZYDHSK-UHFFFAOYSA-N 0 0 415.519 4.733 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1OC ZINC000000662077 569384047 /nfs/dbraw/zinc/38/40/47/569384047.db2.gz SVBOGZHPDIRNFI-UHFFFAOYSA-N 0 0 423.469 4.507 50 30 HJEARN CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(F)cc3)=C1NC2=O ZINC000002361980 569387167 /nfs/dbraw/zinc/38/71/67/569387167.db2.gz BGDWOKLMDLYXBR-UHFFFAOYSA-N 0 0 404.466 4.765 50 30 aggregator HJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@H](c1ccncc1)CC(=O)O3 ZINC000253411851 569389052 /nfs/dbraw/zinc/38/90/52/569389052.db2.gz PETOVOZHIMXHSX-WXARJGPPSA-N 0 0 423.346 4.556 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c(OC)c1 ZINC000002429430 569398910 /nfs/dbraw/zinc/39/89/10/569398910.db2.gz XQJGGRJEFLBHRA-JJFYIABZSA-N 0 0 420.392 4.678 50 30 HJEARN CCCCc1[nH]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)nc1C ZINC000012410914 569400853 /nfs/dbraw/zinc/40/08/53/569400853.db2.gz KYTNNAYCGKXWKO-UHFFFAOYSA-N 0 0 421.570 4.891 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c1OC ZINC000012662819 569402734 /nfs/dbraw/zinc/40/27/34/569402734.db2.gz HPUBVNARHQOEBN-XKZIYDEJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 ZINC000002451019 569404010 /nfs/dbraw/zinc/40/40/10/569404010.db2.gz ITMXEDYKZKBFOP-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O ZINC000012879496 569404442 /nfs/dbraw/zinc/40/44/42/569404442.db2.gz RPFIXSLQROBNSD-ZDXHCBJDSA-N 0 0 400.386 4.822 50 30 biogenic HJEARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1COc1cccc(C)c1C ZINC000013881948 569414079 /nfs/dbraw/zinc/41/40/79/569414079.db2.gz AVVSHOFVHLJQMT-HSZRJFAPSA-N 0 0 404.466 4.847 50 30 HJEARN C(=Nn1c(-c2cccs2)csc1=Nc1cccnc1)c1ccc2c(c1)OCO2 ZINC000254400437 569414570 /nfs/dbraw/zinc/41/45/70/569414570.db2.gz MSYLEWZAOVWKFM-UHFFFAOYSA-N 0 0 406.492 4.516 50 30 HJEARN COc1ccc(-c2nn(-c3ccccc3)cc2CN(CCC#N)Cc2cccnc2)cc1 ZINC000078958426 569422185 /nfs/dbraw/zinc/42/21/85/569422185.db2.gz MSWFFMFFQKDYOA-UHFFFAOYSA-N 0 0 423.520 4.859 50 30 HJEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C(C(=O)OC)=C1C ZINC000013940202 569423316 /nfs/dbraw/zinc/42/33/16/569423316.db2.gz CJEJJAKFGXUHRY-NDENLUEZSA-N 0 0 424.928 4.915 50 30 HJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(F)c2)cc1 ZINC000045939503 571040542 /nfs/dbraw/zinc/04/05/42/571040542.db2.gz MHPRAZBKBYKAQH-UHFFFAOYSA-N 0 0 404.489 4.916 50 30 HJEARN N#Cc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 ZINC000067259904 571058897 /nfs/dbraw/zinc/05/88/97/571058897.db2.gz PXSGNOXBPBWBPW-UHFFFAOYSA-N 0 0 407.495 4.809 50 30 HJEARN Cc1ccc(S(=O)(=O)Nc2ccccc2C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000067317224 571076298 /nfs/dbraw/zinc/07/62/98/571076298.db2.gz LBVKSVFZJTYTGC-HYARGMPZSA-N 0 0 422.535 4.852 50 30 HJEARN CN(c1ccc(Oc2ccc(C#N)cn2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000040050772 571144353 /nfs/dbraw/zinc/14/43/53/571144353.db2.gz HDMJOFKMOQGREU-UHFFFAOYSA-N 0 0 415.474 4.724 50 30 HJEARN N#Cc1cccnc1Oc1ccc(NC(=O)c2ccc(F)cc2Br)cc1 ZINC000040106959 571167322 /nfs/dbraw/zinc/16/73/22/571167322.db2.gz HXVNNQKLAWJALH-UHFFFAOYSA-N 0 0 412.218 4.899 50 30 HJEARN Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N(C)Cc3cccc(C#N)c3)c12 ZINC000040133027 571185699 /nfs/dbraw/zinc/18/56/99/571185699.db2.gz MNNJIEGKXJBEES-UHFFFAOYSA-N 0 0 403.530 4.762 50 30 HJEARN Cc1nc(CCN2C(=O)[C@@H](Oc3ccc(C)cc3C)[C@@H]2c2ccc(C#N)cc2)cs1 ZINC000040157715 571204288 /nfs/dbraw/zinc/20/42/88/571204288.db2.gz DOYUITCCRILMNG-GOTSBHOMSA-N 0 0 417.534 4.514 50 30 HJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\C=C\c1ccccc1 ZINC000008990590 571206722 /nfs/dbraw/zinc/20/67/22/571206722.db2.gz NYMFBDFVEHZWMZ-KACMKLLYSA-N 0 0 422.433 4.766 50 30 HJEARN O=C1C2=C(C(=O)c3ccccc31)N1C(=NN=C(c3ccccc3)[C@@H]1c1ccccc1)S2 ZINC000009144768 571230375 /nfs/dbraw/zinc/23/03/75/571230375.db2.gz LISPYAXRSGKOKG-FQEVSTJZSA-N 0 0 421.481 4.841 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1Br ZINC000009161368 571232310 /nfs/dbraw/zinc/23/23/10/571232310.db2.gz LNZTYYIIMUGYRU-ODLFYWEKSA-N 0 0 422.234 4.680 50 30 HJEARN C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000009380261 571253627 /nfs/dbraw/zinc/25/36/27/571253627.db2.gz YETATIJURIOYPG-OCTMNTJWSA-N 0 0 418.478 4.602 50 30 HJEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCc1ccncc1 ZINC000009419571 571256773 /nfs/dbraw/zinc/25/67/73/571256773.db2.gz NFUCARVFAAJPMV-UHFFFAOYSA-N 0 0 405.426 4.952 50 30 HJEARN N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000009846639 571288187 /nfs/dbraw/zinc/28/81/87/571288187.db2.gz AMFSZPGGJOUPQZ-OEAKJJBVSA-N 0 0 418.456 4.659 50 30 HJEARN C=CCn1c(C)cc(C(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)c1C ZINC000010045169 571294414 /nfs/dbraw/zinc/29/44/14/571294414.db2.gz LAOZCMUAYRQMNQ-UHFFFAOYSA-N 0 0 406.482 4.613 50 30 HJEARN Cc1cccc(C)c1N1C(=O)N(Cc2cccc(C#N)c2)c2ccccc2S1(=O)=O ZINC000009664605 132342348 /nfs/dbraw/zinc/34/23/48/132342348.db2.gz ICKCDXYPUKJQLS-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O ZINC000001152875 518265566 /nfs/dbraw/zinc/26/55/66/518265566.db2.gz ISGGXZCLLCUEKP-WQRHYEAKSA-N 0 0 401.846 4.728 50 30 HJEARN C#CCN1c2ccc(C(C)C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032072020 518271846 /nfs/dbraw/zinc/27/18/46/518271846.db2.gz VSVUWTWIIJVCMO-SANMLTNESA-N 0 0 424.504 4.562 50 30 HJEARN C=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OC ZINC000001193737 518610985 /nfs/dbraw/zinc/61/09/85/518610985.db2.gz JWETUALBIOUPFO-MFOYZWKCSA-N 0 0 401.821 4.787 50 30 HJEARN C=C(C)Cc1c(C)nc(SCC(=O)c2ccc(Cl)cc2)nc1OC(=O)N(C)C ZINC000001044733 518636862 /nfs/dbraw/zinc/63/68/62/518636862.db2.gz REMZPNVADCULQB-UHFFFAOYSA-N 0 0 419.934 4.592 50 30 HJEARN C=CCN(C(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1 ZINC000020904482 518741092 /nfs/dbraw/zinc/74/10/92/518741092.db2.gz SHWNKHOSJOYXTL-UHFFFAOYSA-N 0 0 410.473 4.832 50 30 HJEARN C=CCN(C)C(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1 ZINC000023327121 518741939 /nfs/dbraw/zinc/74/19/39/518741939.db2.gz KJNTWNDOXWFGNA-UHFFFAOYSA-N 0 0 401.388 4.696 50 30 HJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 ZINC000035848075 518764956 /nfs/dbraw/zinc/76/49/56/518764956.db2.gz GRKLJFZTARSFOQ-UHFFFAOYSA-N 0 0 424.957 4.880 50 30 HJEARN C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC ZINC000035729187 518788666 /nfs/dbraw/zinc/78/86/66/518788666.db2.gz DABGCMUTFGPAAI-UHFFFAOYSA-N 0 0 408.473 4.521 50 30 HJEARN C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccc(OC)cc1 ZINC000036032028 518796469 /nfs/dbraw/zinc/79/64/69/518796469.db2.gz YETWWXFEZUMSHU-UHFFFAOYSA-N 0 0 408.523 4.868 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@H]1c1cccc(Cl)c1 ZINC000018190976 518835499 /nfs/dbraw/zinc/83/54/99/518835499.db2.gz PJJXWIKCVUBGJL-HXUWFJFHSA-N 0 0 411.885 4.811 50 30 HJEARN C=CCN1c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2OCC(C)(C)C1=O ZINC000008958731 518876031 /nfs/dbraw/zinc/87/60/31/518876031.db2.gz TZNXUXYEGWONKU-UHFFFAOYSA-N 0 0 408.542 4.779 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2-c2ccccc2S1(=O)=O ZINC000033271892 518876219 /nfs/dbraw/zinc/87/62/19/518876219.db2.gz PWYHXUCDGADFTO-UHFFFAOYSA-N 0 0 424.909 4.954 50 30 HJEARN C=CCNc1nc(CSc2nc(C(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000020607316 518964700 /nfs/dbraw/zinc/96/47/00/518964700.db2.gz MPCQTFXKFRADTQ-UHFFFAOYSA-N 0 0 424.498 4.723 50 30 HJEARN C=CCOc1ccc(-c2nonc2NC(=O)COc2cc(C(C)C)ccc2C)cc1 ZINC000028580834 519009633 /nfs/dbraw/zinc/00/96/33/519009633.db2.gz WHRKBNXQUBBXMW-UHFFFAOYSA-N 0 0 407.470 4.751 50 30 HJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 ZINC000020892376 519049809 /nfs/dbraw/zinc/04/98/09/519049809.db2.gz MRYSPOULSXYYQS-JOCHJYFZSA-N 0 0 405.523 4.829 50 30 HJEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1 ZINC000021725844 519062489 /nfs/dbraw/zinc/06/24/89/519062489.db2.gz RYLFEYIHMCNIKE-MRXNPFEDSA-N 0 0 402.479 4.521 50 30 HJEARN C=CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)N[C@H](C)CC)c1 ZINC000096287182 519192109 /nfs/dbraw/zinc/19/21/09/519192109.db2.gz UCQOQMXQNXNCQD-GOSISDBHSA-N 0 0 420.582 4.876 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccoc1C ZINC000007644531 519253710 /nfs/dbraw/zinc/25/37/10/519253710.db2.gz JQJKQCRHWFVMEP-HNNXBMFYSA-N 0 0 412.515 4.544 50 30 HJEARN C=CCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nc2ccc(Cl)cc2c1=O ZINC000024770419 519253914 /nfs/dbraw/zinc/25/39/14/519253914.db2.gz IZFHVVCIYBDIRW-NSHDSACASA-N 0 0 404.923 4.770 50 30 HJEARN CC(C)/C(Cl)=N\OC(NC(=O)Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000100675562 519384530 /nfs/dbraw/zinc/38/45/30/519384530.db2.gz CHGFZLSFWKFIGY-KIBLKLHPSA-N 0 0 423.716 4.993 50 30 HJEARN CC(=O)N(c1ccc(F)c(F)c1)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O ZINC000019854156 519472264 /nfs/dbraw/zinc/47/22/64/519472264.db2.gz JDLZRXNHCIIASY-UHFFFAOYSA-N 0 0 424.447 4.531 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CCCC1=O)N2 ZINC000006855581 519679606 /nfs/dbraw/zinc/67/96/06/519679606.db2.gz YNNOWEHUHQKVPQ-MRXNPFEDSA-N 0 0 401.557 4.534 50 30 HJEARN CC(C)c1ccc(-n2ccnc2SCc2nc3ccccc3c(=O)n2CC#N)cc1 ZINC000036396333 519834081 /nfs/dbraw/zinc/83/40/81/519834081.db2.gz XZQGSJPEDHPGRU-UHFFFAOYSA-N 0 0 415.522 4.521 50 30 HJEARN CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000072308151 519841123 /nfs/dbraw/zinc/84/11/23/519841123.db2.gz TVWBYTRQXYSTAU-DEOSSOPVSA-N 0 0 418.585 4.754 50 30 HJEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001169941 519870424 /nfs/dbraw/zinc/87/04/24/519870424.db2.gz QPZSNYQPNHCAPM-HSZRJFAPSA-N 0 0 405.454 4.902 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000027533227 520529527 /nfs/dbraw/zinc/52/95/27/520529527.db2.gz MMVGSQBEFAYZKB-UZLBHIALSA-N 0 0 423.896 4.588 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000027533230 520529775 /nfs/dbraw/zinc/52/97/75/520529775.db2.gz MMVGSQBEFAYZKB-OXQOHEQNSA-N 0 0 423.896 4.588 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccccc2OC)C1=O ZINC000027550347 520534213 /nfs/dbraw/zinc/53/42/13/520534213.db2.gz VNLRWNCOBXXCGW-ATVHPVEESA-N 0 0 415.898 4.892 50 30 HJEARN CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1O ZINC000033154885 520637344 /nfs/dbraw/zinc/63/73/44/520637344.db2.gz ALNMUJLEWQEVCM-DHDCSXOGSA-N 0 0 424.259 4.725 50 30 HJEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1Br)O2 ZINC000020625008 520740696 /nfs/dbraw/zinc/74/06/96/520740696.db2.gz TVESCBUIXTWDBA-WQRHYEAKSA-N 0 0 402.288 4.613 50 30 HJEARN CC1=C(N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@@H](c2ccccc2)N1C ZINC000101185310 520790501 /nfs/dbraw/zinc/79/05/01/520790501.db2.gz SFMNJYGIXLKXQK-SGCYSOCQSA-N 0 0 401.422 4.761 50 30 HJEARN CCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)o1 ZINC000033349556 520879477 /nfs/dbraw/zinc/87/94/77/520879477.db2.gz ZJQZOTAENDYQHV-RVDMUPIBSA-N 0 0 420.332 4.780 50 30 HJEARN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197975 520922626 /nfs/dbraw/zinc/92/26/26/520922626.db2.gz KYNCKWIKSHWOGY-OPAMFIHVSA-N 0 0 419.554 4.602 50 30 HJEARN CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)CC(c2cccs2)CC1=O ZINC000001038484 521392030 /nfs/dbraw/zinc/39/20/30/521392030.db2.gz DPZWHJPESQXEOD-UHFFFAOYSA-N 0 0 403.525 4.615 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(F)c2)c(C)n1 ZINC000032973038 521649639 /nfs/dbraw/zinc/64/96/39/521649639.db2.gz DIOCWPWDXJBPGR-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2ccccc2CC)c(C)n1 ZINC000032972982 521650519 /nfs/dbraw/zinc/65/05/19/521650519.db2.gz FIDVOYRWMBYXLF-UHFFFAOYSA-N 0 0 403.530 4.562 50 30 HJEARN CCC(NCCc1c(C)[nH]c2ccccc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100148049 521650700 /nfs/dbraw/zinc/65/07/00/521650700.db2.gz ZLJNYPIVCLCJJX-UHFFFAOYSA-N 0 0 400.522 4.988 50 30 HJEARN CCc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575651 521850894 /nfs/dbraw/zinc/85/08/94/521850894.db2.gz USSDAPNLJPLOAL-ZHZULCJRSA-N 0 0 424.547 4.797 50 30 HJEARN CCc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O ZINC000020558905 521851102 /nfs/dbraw/zinc/85/11/02/521851102.db2.gz NQSXHOZXCHCREG-XQNSMLJCSA-N 0 0 418.518 4.735 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 ZINC000009360884 523277589 /nfs/dbraw/zinc/27/75/89/523277589.db2.gz BOLMPVWCQYIQPE-GOSISDBHSA-N 0 0 420.292 4.608 50 30 HJEARN COc1ccc(/C=C2\S/C(=N\c3cccc(C)c3)NC2=O)cc1Br ZINC000001023288 523428003 /nfs/dbraw/zinc/42/80/03/523428003.db2.gz YFQRSKHNKGYNMJ-YBEGLDIGSA-N 0 0 403.301 4.658 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc(C)cc2C)c1C ZINC000032973224 523635363 /nfs/dbraw/zinc/63/53/63/523635363.db2.gz CVTUKUGBEYWUBI-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(C)cc2)c1C ZINC000032971760 523636900 /nfs/dbraw/zinc/63/69/00/523636900.db2.gz KRWPOWCXWJTHAQ-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)cc1 ZINC000001428687 523665798 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Cc1c(C#N)c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc1C(=O)OC(C)C ZINC000005531298 560605536 /nfs/dbraw/zinc/60/55/36/560605536.db2.gz ZNFXKHITNYKSLS-LBPRGKRZSA-N 0 0 406.891 4.553 50 30 HJEARN Cc1c(C#N)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc1C(=O)OC(C)C ZINC000005531271 560605547 /nfs/dbraw/zinc/60/55/47/560605547.db2.gz ZNFXKHITNYKSLS-GFCCVEGCSA-N 0 0 406.891 4.553 50 30 HJEARN Cc1cccc(OP(=O)(N=NCc2ccc(O)cc2O)Oc2cccc(C)c2)c1 ZINC000003117390 560626484 /nfs/dbraw/zinc/62/64/84/560626484.db2.gz BMVBGBXPTIJEDU-HYARGMPZSA-N 0 0 412.382 4.904 50 30 HJEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000100874226 560761469 /nfs/dbraw/zinc/76/14/69/560761469.db2.gz XZUOHGLGGMVAFB-GYHWCHFESA-N 0 0 408.523 4.714 50 30 HJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)cc1 ZINC000018167747 560780677 /nfs/dbraw/zinc/78/06/77/560780677.db2.gz UQTAOKIQFIJJBF-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN COc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CCC3)ccc1O ZINC000018197029 560782752 /nfs/dbraw/zinc/78/27/52/560782752.db2.gz RDHLYPQUBODNQM-QHCPKHFHSA-N 0 0 415.493 4.768 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccccc3Cl)C12 ZINC000018198868 560783631 /nfs/dbraw/zinc/78/36/31/560783631.db2.gz UYDSFBXBIQMNCC-IBGZPJMESA-N 0 0 423.929 4.641 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccccc1OCC ZINC000101284756 560790623 /nfs/dbraw/zinc/79/06/23/560790623.db2.gz PMYIXURBXSNRTE-OAQYLSRUSA-N 0 0 412.534 4.869 50 30 HJEARN C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@H]1C ZINC000102211881 560808952 /nfs/dbraw/zinc/80/89/52/560808952.db2.gz ZVVSEKTTYINHBV-UWVAXJGDSA-N 0 0 422.550 4.807 50 30 HJEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102568341 560816604 /nfs/dbraw/zinc/81/66/04/560816604.db2.gz AINUHYORMRXCIQ-NHFXJNLRSA-N 0 0 423.852 4.564 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000102597505 560817678 /nfs/dbraw/zinc/81/76/78/560817678.db2.gz JPRUFKDVJSQUHR-HOGKFDNTSA-N 0 0 417.436 4.769 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)c1 ZINC000102803188 560826496 /nfs/dbraw/zinc/82/64/96/560826496.db2.gz VGBXLRUFIUQJJO-JBCNATCCSA-N 0 0 419.864 4.975 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102929080 560834747 /nfs/dbraw/zinc/83/47/47/560834747.db2.gz PDXKKTUOAPRPFK-AYWGPLOBSA-N 0 0 415.464 4.799 50 30 HJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3)C(=O)c3ccccc32)cc1 ZINC000100297336 560850534 /nfs/dbraw/zinc/85/05/34/560850534.db2.gz KLOFIYOBHWLYRL-ROMGYVFFSA-N 0 0 416.502 4.619 50 30 HJEARN COc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C(C)C)cc2)c1 ZINC000045940649 568421985 /nfs/dbraw/zinc/42/19/85/568421985.db2.gz ZUKLVLATEMSXEU-UHFFFAOYSA-N 0 0 402.498 4.612 50 30 HJEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046127441 568428827 /nfs/dbraw/zinc/42/88/27/568428827.db2.gz OIKDVXBYJICOFX-UHFFFAOYSA-N 0 0 422.916 4.704 50 30 HJEARN C=C(C)Cn1cnc2c(oc3nc(-c4ccccc4)c4c(c32)CC(C)(C)OC4)c1=O ZINC000012324692 568471927 /nfs/dbraw/zinc/47/19/27/568471927.db2.gz WEAUCWOEYZXDFG-UHFFFAOYSA-N 0 0 401.466 4.632 50 30 HJEARN COc1ccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)c(OC)c1OC ZINC000000809875 568487547 /nfs/dbraw/zinc/48/75/47/568487547.db2.gz RGIGOBVNAQFZLT-LJQANCHMSA-N 0 0 417.461 4.589 50 30 HJEARN C=CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)ccc1OC ZINC000002844885 568509276 /nfs/dbraw/zinc/50/92/76/568509276.db2.gz CHWVFIDUUPQPOM-SXGWCWSVSA-N 0 0 404.249 4.911 50 30 HJEARN N#C[C@](c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020387477 568603529 /nfs/dbraw/zinc/60/35/29/568603529.db2.gz TVFXRJMEJSHIOO-KRWDZBQOSA-N 0 0 416.230 4.507 50 30 HJEARN COc1cccc(Nc2nc(NCc3cccnc3)c3c(c2C#N)CC(C)(C)OC3)c1 ZINC000020648608 568639240 /nfs/dbraw/zinc/63/92/40/568639240.db2.gz DNJBMQDFVLDIST-UHFFFAOYSA-N 0 0 415.497 4.564 50 30 HJEARN CCOC(=O)c1c(CSc2nc(C)cc(C)c2C#N)oc2ccc(OC(C)=O)cc21 ZINC000012410659 568714664 /nfs/dbraw/zinc/71/46/64/568714664.db2.gz MAEBDSNJDPNJRA-UHFFFAOYSA-N 0 0 424.478 4.711 50 30 HJEARN O=C(c1ccccc1Cl)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309818 568724177 /nfs/dbraw/zinc/72/41/77/568724177.db2.gz ZNAADDRTZNLUIM-QHCPKHFHSA-N 0 0 423.948 4.589 50 30 biogenic HJEARN CCOC(=O)C1C/C(=C/c2cccc(OC)c2)C(=O)/C(=C\c2cccc(OC)c2)C1 ZINC000096315905 568725680 /nfs/dbraw/zinc/72/56/80/568725680.db2.gz CXEJRACERIZRSJ-YZLQMOBTSA-N 0 0 406.478 4.713 50 30 HJEARN CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 ZINC000005786968 568733209 /nfs/dbraw/zinc/73/32/09/568733209.db2.gz OFKBJCPTIOTZRE-QHCPKHFHSA-N 0 0 414.530 4.941 50 30 HJEARN O=C(Oc1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1)c1ccccc1 ZINC000005785465 568733359 /nfs/dbraw/zinc/73/33/59/568733359.db2.gz YNJJTBCRYMMDDE-HMMYKYKNSA-N 0 0 400.459 4.797 50 30 HJEARN Cc1ccc(C(=O)COC(=O)c2cccc(Oc3cccc(C#N)c3C#N)c2)cc1C ZINC000000991242 568759811 /nfs/dbraw/zinc/75/98/11/568759811.db2.gz BWBXKELREYYLIA-UHFFFAOYSA-N 0 0 410.429 4.879 50 30 HJEARN COc1ccc(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000001062062 568766546 /nfs/dbraw/zinc/76/65/46/568766546.db2.gz HNSASPUYXOLIEB-IBGZPJMESA-N 0 0 420.465 4.767 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001079941 568767442 /nfs/dbraw/zinc/76/74/42/568767442.db2.gz FBZAUPJQFUEPEY-SFHVURJKSA-N 0 0 408.429 4.898 50 30 HJEARN Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2n1 ZINC000002627226 568789605 /nfs/dbraw/zinc/78/96/05/568789605.db2.gz PXNRDVFQUGSVFA-UHFFFAOYSA-N 0 0 419.506 4.541 50 30 HJEARN Cc1cc(NC(=O)[C@@H](C)Sc2ccccc2/N=C/c2cccnc2Cl)no1 ZINC000215717995 568793442 /nfs/dbraw/zinc/79/34/42/568793442.db2.gz LDEBNIYQLWXMHY-XIJPWPHISA-N 0 0 400.891 4.901 50 30 HJEARN C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@@H]2OCC[C@H]21 ZINC000230044507 568804458 /nfs/dbraw/zinc/80/44/58/568804458.db2.gz IYHJIZMFIDTGES-NZSAHSFTSA-N 0 0 416.262 4.581 50 30 HJEARN CC(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C(C#N)(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000230055594 568805298 /nfs/dbraw/zinc/80/52/98/568805298.db2.gz XXEAZPFPYZPBHQ-PWRODBHTSA-N 0 0 408.288 4.984 50 30 HJEARN Cc1nn(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C)c1[N+](=O)[O-] ZINC000002785623 568808317 /nfs/dbraw/zinc/80/83/17/568808317.db2.gz KWQSZCJGZJVGBV-UHFFFAOYSA-N 0 0 423.376 4.703 50 30 HJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)cc1 ZINC000002790375 568809667 /nfs/dbraw/zinc/80/96/67/568809667.db2.gz GINOIHYBOFKKIY-AUEPDCJTSA-N 0 0 422.432 4.547 50 30 HJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2cccc(Cl)c2C)o1 ZINC000002792475 568810000 /nfs/dbraw/zinc/81/00/00/568810000.db2.gz KOSUFOVJMMLSIC-ODCIPOBUSA-N 0 0 412.849 4.954 50 30 HJEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1cc(C)c(Cl)c(C)c1 ZINC000002791819 568810060 /nfs/dbraw/zinc/81/00/60/568810060.db2.gz OAYCCAADNJVMKL-LSFURLLWSA-N 0 0 402.907 4.681 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@@]21C ZINC000257348969 568817735 /nfs/dbraw/zinc/81/77/35/568817735.db2.gz KKMYMCYFRPKELI-FAGODPBGSA-N 0 0 404.591 4.583 50 30 HJEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005967430 568832859 /nfs/dbraw/zinc/83/28/59/568832859.db2.gz VTNDLSVTEMZDPV-HCGGYXKBSA-N 0 0 407.249 4.940 50 30 HJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3ccccc3C)C2=O)cc1 ZINC000003041375 568847926 /nfs/dbraw/zinc/84/79/26/568847926.db2.gz JVRRYNZQJOKRHB-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN N#Cc1ccsc1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 ZINC000012550524 568853310 /nfs/dbraw/zinc/85/33/10/568853310.db2.gz ZGELHYOJFSEFGH-UHFFFAOYSA-N 0 0 418.547 4.943 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2OC)c1 ZINC000004040118 568880010 /nfs/dbraw/zinc/88/00/10/568880010.db2.gz LAZREKKKJARZOH-NTCAYCPXSA-N 0 0 418.445 4.828 50 30 biogenic HJEARN Cc1nc2scc(-c3cccs3)c2c(SCC(=O)N[C@@](C)(C#N)C2CC2)n1 ZINC000003386344 568893273 /nfs/dbraw/zinc/89/32/73/568893273.db2.gz UVKKGIUTVYQHLH-IBGZPJMESA-N 0 0 414.581 4.629 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Cl)s1 ZINC000003412643 568898540 /nfs/dbraw/zinc/89/85/40/568898540.db2.gz ORAYZEFSIMLQJB-UHFFFAOYSA-N 0 0 423.922 4.872 50 30 HJEARN Cc1ccc(N(CCC#N)C(=O)COc2ccc(Cl)cc2Br)cc1 ZINC000003415774 568899150 /nfs/dbraw/zinc/89/91/50/568899150.db2.gz RDOQNWWRLCSDRO-UHFFFAOYSA-N 0 0 407.695 4.737 50 30 HJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1ncc(C(F)(F)F)cc1Cl ZINC000003422201 568900198 /nfs/dbraw/zinc/90/01/98/568900198.db2.gz IUPYZHMGOKMXSV-UHFFFAOYSA-N 0 0 421.853 4.738 50 30 HJEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccncc2)cc1 ZINC000045939374 568921020 /nfs/dbraw/zinc/92/10/20/568921020.db2.gz YYMSVWFDXHGFHO-UHFFFAOYSA-N 0 0 408.889 4.532 50 30 HJEARN N#C[C@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N12 ZINC000004016112 568933639 /nfs/dbraw/zinc/93/36/39/568933639.db2.gz RGCFIAXIUKVGCX-ZJMAKVHZSA-N 0 0 401.469 4.971 50 30 HJEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc(C(F)(F)F)c2)c1 ZINC000004017821 568933783 /nfs/dbraw/zinc/93/37/83/568933783.db2.gz JFHOULVMYVEGCX-AUEPDCJTSA-N 0 0 413.363 4.530 50 30 HJEARN N#Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)c2ccccc2)cc1 ZINC000004031681 568934588 /nfs/dbraw/zinc/93/45/88/568934588.db2.gz NMIZBUWOIAJSPM-UHFFFAOYSA-N 0 0 405.251 4.804 50 30 HJEARN C=C(C)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000004033378 568934942 /nfs/dbraw/zinc/93/49/42/568934942.db2.gz VSFLWAFQBZNPGS-HNNXBMFYSA-N 0 0 410.315 4.895 50 30 HJEARN N#Cc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1 ZINC000004069827 568937599 /nfs/dbraw/zinc/93/75/99/568937599.db2.gz XSTDPHXGYBXJLS-UHFFFAOYSA-N 0 0 407.398 4.741 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004066717 568937636 /nfs/dbraw/zinc/93/76/36/568937636.db2.gz FUDSKTNZQNSESU-QHCPKHFHSA-N 0 0 406.570 4.866 50 30 HJEARN COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC ZINC000004118236 568944389 /nfs/dbraw/zinc/94/43/89/568944389.db2.gz WCUWYJGOMIXYIU-XYOKQWHBSA-N 0 0 424.474 4.889 50 30 HJEARN CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC)CCC3)c1O ZINC000004150752 568947187 /nfs/dbraw/zinc/94/71/87/568947187.db2.gz YULZUNWXXACKIX-AWQFTUOYSA-N 0 0 424.316 4.641 50 30 HJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(C)cc1 ZINC000004209098 568951744 /nfs/dbraw/zinc/95/17/44/568951744.db2.gz NFOFNJWKBUZALV-UHFFFAOYSA-N 0 0 422.529 4.675 50 30 HJEARN COc1cc(C#N)ccc1Oc1nc(-c2cccnc2)nc2sc3c(c21)CCC3 ZINC000012782807 568958790 /nfs/dbraw/zinc/95/87/90/568958790.db2.gz WNKOIGAUNNTQJA-UHFFFAOYSA-N 0 0 400.463 4.915 50 30 HJEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3Oc3ccccc3)sc2C1 ZINC000004275230 568962131 /nfs/dbraw/zinc/96/21/31/568962131.db2.gz PRVAMPZKLIRCNS-UHFFFAOYSA-N 0 0 417.490 4.569 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000005499356 568965383 /nfs/dbraw/zinc/96/53/83/568965383.db2.gz DGZUCDKSAKRECX-UHFFFAOYSA-N 0 0 422.554 4.699 50 30 HJEARN C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 ZINC000008075820 568972562 /nfs/dbraw/zinc/97/25/62/568972562.db2.gz ZTAQKCSSYSXYOY-AWEZNQCLSA-N 0 0 415.588 4.507 50 30 HJEARN C=C(Cl)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792402 568983441 /nfs/dbraw/zinc/98/34/41/568983441.db2.gz XOFQQXMAHNZIDD-UHFFFAOYSA-N 0 0 420.852 4.740 50 30 biogenic HJEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000001461723 568988441 /nfs/dbraw/zinc/98/84/41/568988441.db2.gz MJHMPRNQWYHMBS-UHFFFAOYSA-N 0 0 409.526 4.716 50 30 HJEARN O=C(c1ccccc1)C1=C2NC(=O)c3c4c(sc3N2Cc2ccccc21)CCCC4 ZINC000006060006 568990043 /nfs/dbraw/zinc/99/00/43/568990043.db2.gz IQAOZRGDIPRSEK-UHFFFAOYSA-N 0 0 412.514 4.942 50 30 HJEARN C=C(C)CN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 ZINC000012891657 568997210 /nfs/dbraw/zinc/99/72/10/568997210.db2.gz JMMFNBFPCINALK-UHFFFAOYSA-N 0 0 419.616 4.707 50 30 HJEARN C=CCN(C(=O)COc1ccc2ccc(=O)oc2c1)c1nc(-c2ccccc2)cs1 ZINC000014723516 569003596 /nfs/dbraw/zinc/00/35/96/569003596.db2.gz FYSWDVWETBUGSJ-UHFFFAOYSA-N 0 0 418.474 4.515 50 30 HJEARN C=CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCc1cccc(C)c1 ZINC000014955496 569004064 /nfs/dbraw/zinc/00/40/64/569004064.db2.gz GXFDNVNZXJWPES-UHFFFAOYSA-N 0 0 412.946 4.648 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(CC)cc2c1=O ZINC000001143039 569006307 /nfs/dbraw/zinc/00/63/07/569006307.db2.gz QULBZNXXOJRZHI-UHFFFAOYSA-N 0 0 419.959 4.591 50 30 HJEARN C=CCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3 ZINC000002273213 569007055 /nfs/dbraw/zinc/00/70/55/569007055.db2.gz VINYFFXZFMLMLA-UHFFFAOYSA-N 0 0 412.580 4.830 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccco1 ZINC000002388325 569007193 /nfs/dbraw/zinc/00/71/93/569007193.db2.gz XRZZLZUJXBBEOJ-UHFFFAOYSA-N 0 0 409.298 4.762 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccco1 ZINC000002397721 569007210 /nfs/dbraw/zinc/00/72/10/569007210.db2.gz SRRDITCIRMOYSY-UHFFFAOYSA-N 0 0 409.298 4.762 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(C)cc1 ZINC000002446969 569007320 /nfs/dbraw/zinc/00/73/20/569007320.db2.gz CJHCQSCQPZHOCI-UHFFFAOYSA-N 0 0 408.527 4.569 50 30 HJEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1cccs1 ZINC000002413450 569007386 /nfs/dbraw/zinc/00/73/86/569007386.db2.gz KBXPMIOIACOIOC-UHFFFAOYSA-N 0 0 406.488 4.904 50 30 HJEARN C=CCn1c(-c2ccoc2C)nn(CN(C)Cc2nc3ccccc3s2)c1=S ZINC000012862981 569011945 /nfs/dbraw/zinc/01/19/45/569011945.db2.gz HRRBAYAQDBEGJZ-UHFFFAOYSA-N 0 0 411.556 4.868 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)N(c1ccccc1)c1ccccc1)CCCC2=O ZINC000015834545 569012904 /nfs/dbraw/zinc/01/29/04/569012904.db2.gz LRFMJDLVWMCERA-UHFFFAOYSA-N 0 0 413.502 4.929 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000006309401 569038627 /nfs/dbraw/zinc/03/86/27/569038627.db2.gz WTHFBIMHZDSRLR-PSVMIJIFSA-N 0 0 410.473 4.568 50 30 HJEARN CCCCCCCOC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000001790587 569053145 /nfs/dbraw/zinc/05/31/45/569053145.db2.gz TVRAXAWOYHYBHA-UHFFFAOYSA-N 0 0 418.497 4.989 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc2ccccc2o1 ZINC000006476894 569058709 /nfs/dbraw/zinc/05/87/09/569058709.db2.gz ICRXXDRCTQTDLC-UHFFFAOYSA-N 0 0 404.495 4.917 50 30 HJEARN CCc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc32)CC1 ZINC000064473739 569063826 /nfs/dbraw/zinc/06/38/26/569063826.db2.gz PCOQNOSSIOISKB-UHFFFAOYSA-N 0 0 402.473 4.663 50 30 HJEARN CCCCCCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000002027563 569068642 /nfs/dbraw/zinc/06/86/42/569068642.db2.gz WXQCUFZHGUFXMB-UHFFFAOYSA-N 0 0 424.453 4.913 50 30 HJEARN CN(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000004757684 569071477 /nfs/dbraw/zinc/07/14/77/569071477.db2.gz FYGLLEHYAAZULQ-JOCHJYFZSA-N 0 0 406.486 4.883 50 30 HJEARN N#CCCn1cc(C(=O)OCc2ccccc2)c(-c2cccc(Br)c2)n1 ZINC000005051109 569071696 /nfs/dbraw/zinc/07/16/96/569071696.db2.gz ILICLQKEOFZIBL-UHFFFAOYSA-N 0 0 410.271 4.583 50 30 HJEARN N#Cc1cccc(C(=O)N2CCC[C@@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1 ZINC000064747152 569088618 /nfs/dbraw/zinc/08/86/18/569088618.db2.gz ZUZASVKCAYIWPR-QGZVFWFLSA-N 0 0 412.371 4.604 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)CC(=O)N1Cc1cccc(C#N)c1 ZINC000006704687 569094611 /nfs/dbraw/zinc/09/46/11/569094611.db2.gz FLYREHJOBWIUPJ-NRFANRHFSA-N 0 0 422.912 4.953 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000006732554 569103637 /nfs/dbraw/zinc/10/36/37/569103637.db2.gz TXXCMTJYAWROGB-NRFANRHFSA-N 0 0 418.472 4.751 50 30 HJEARN C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1 ZINC000000997930 569276976 /nfs/dbraw/zinc/27/69/76/569276976.db2.gz LZQGEFIFTGUGOD-UHFFFAOYSA-N 0 0 420.465 4.806 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Cl)c2)n1 ZINC000018169521 569282955 /nfs/dbraw/zinc/28/29/55/569282955.db2.gz UDKCAFAKLDXQJF-OAQYLSRUSA-N 0 0 407.901 4.650 50 30 HJEARN CN(C)c1ccc(C=Nn2c(SCc3ccccc3)nnc2-c2ccncc2)cc1 ZINC000252596062 569296473 /nfs/dbraw/zinc/29/64/73/569296473.db2.gz CGKDUVSKTKGGMS-UHFFFAOYSA-N 0 0 414.538 4.581 50 30 HJEARN CSC(=S)NN=C1c2ccccc2C(c2ccccc2)(c2ccccc2)C1=O ZINC000252612913 569300548 /nfs/dbraw/zinc/30/05/48/569300548.db2.gz IXBJEMUCCSRIRN-UHFFFAOYSA-N 0 0 402.544 4.545 50 30 HJEARN COC(=O)c1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 ZINC000252617917 569302198 /nfs/dbraw/zinc/30/21/98/569302198.db2.gz LBHLUUZEBBDIJY-KHSCPFDSSA-N 0 0 424.522 4.742 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1cc(C)ccc1C ZINC000252619972 569304029 /nfs/dbraw/zinc/30/40/29/569304029.db2.gz LVENAVCRUUWZSQ-FQEVSTJZSA-N 0 0 407.539 4.758 50 30 HJEARN C=C[C@](C)(CC[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)C[C@@H](OC(C)=O)[C@H]1C)OC(C)=O ZINC000252621790 569307877 /nfs/dbraw/zinc/30/78/77/569307877.db2.gz NGULWIXAWSNSRI-YSCRHRQFSA-N 0 0 404.547 4.794 50 30 HJEARN CCOc1cc(C#N)cc(Cl)c1OCC(=O)c1cc(C)n(Cc2ccco2)c1C ZINC000007778118 569308808 /nfs/dbraw/zinc/30/88/08/569308808.db2.gz UWZOZOUTZSCAOH-UHFFFAOYSA-N 0 0 412.873 4.932 50 30 HJEARN Fc1ccc(CN=Nc2nnc(N=NCc3ccc(F)cc3)c3ccccc32)cc1 ZINC000252625079 569309883 /nfs/dbraw/zinc/30/98/83/569309883.db2.gz QCKUQYGGOLXXPQ-UHFFFAOYSA-N 0 0 402.408 4.800 50 30 HJEARN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)cc1OCC ZINC000252627428 569310902 /nfs/dbraw/zinc/31/09/02/569310902.db2.gz RTTYEGNZNPUIQD-LAJNNLEESA-N 0 0 420.534 4.948 50 30 HJEARN COc1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1OC1CCCC1 ZINC000079033192 569312311 /nfs/dbraw/zinc/31/23/11/569312311.db2.gz HYPROUWETCXMTR-UHFFFAOYSA-N 0 0 400.519 4.809 50 30 HJEARN O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1N=Cc1c(F)cccc1F ZINC000252639691 569317773 /nfs/dbraw/zinc/31/77/73/569317773.db2.gz YMRCSKYJFITUMF-UHFFFAOYSA-N 0 0 401.825 4.939 50 30 HJEARN O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1 ZINC000252641054 569318626 /nfs/dbraw/zinc/31/86/26/569318626.db2.gz YYUUIKCKSSNIQE-UHFFFAOYSA-N 0 0 411.421 4.870 50 30 HJEARN CC(C)Cc1nc(OCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1COC(C)(C)C2 ZINC000002259584 569325052 /nfs/dbraw/zinc/32/50/52/569325052.db2.gz HRWYLWLJQSFTRI-UHFFFAOYSA-N 0 0 412.917 4.918 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1 ZINC000001201684 569363278 /nfs/dbraw/zinc/36/32/78/569363278.db2.gz QPRAFVQWBZLDOX-GIIVHJRKSA-N 0 0 416.521 4.785 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 ZINC000019892977 569363384 /nfs/dbraw/zinc/36/33/84/569363384.db2.gz YAAFFCZUWXIDMP-GOSISDBHSA-N 0 0 423.431 4.752 50 30 HJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC1(C(=O)OC)CCCC1 ZINC000253425861 569368115 /nfs/dbraw/zinc/36/81/15/569368115.db2.gz JVTWKDFUNLWHMC-UHFFFAOYSA-N 0 0 421.950 4.522 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1Cl ZINC000253429420 569368764 /nfs/dbraw/zinc/36/87/64/569368764.db2.gz CRGGATAHOASVBK-NQIIRXRSSA-N 0 0 402.849 4.807 50 30 HJEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(CC)cc2)c1=O ZINC000002304615 569372300 /nfs/dbraw/zinc/37/23/00/569372300.db2.gz ALCXVBLWVHKWPC-UHFFFAOYSA-N 0 0 409.493 4.594 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)c1ccco1 ZINC000002343699 569376513 /nfs/dbraw/zinc/37/65/13/569376513.db2.gz DEBBVFVWDOIFLT-ZDLGFXPLSA-N 0 0 411.207 4.878 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1 ZINC000000664867 569383926 /nfs/dbraw/zinc/38/39/26/569383926.db2.gz VMFCPKMXXMFGCB-UHFFFAOYSA-N 0 0 419.337 4.688 50 30 HJEARN Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000000649895 569383962 /nfs/dbraw/zinc/38/39/62/569383962.db2.gz RVWUYWYTAUFLIC-GFCCVEGCSA-N 0 0 424.492 4.933 50 30 HJEARN Cc1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 ZINC000027793525 569395287 /nfs/dbraw/zinc/39/52/87/569395287.db2.gz PNZNJXHZMBIXBM-NRFANRHFSA-N 0 0 422.916 4.661 50 30 HJEARN C=CCSc1nnc2n1c(=O)c1c(n2CC=C)-c2ccccc2CC12CCCCC2 ZINC000002403932 569395858 /nfs/dbraw/zinc/39/58/58/569395858.db2.gz RXKHPNJQOZXVEK-UHFFFAOYSA-N 0 0 418.566 4.780 50 30 HJEARN Cc1nc(SCc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c(C#N)c(C)c1C ZINC000012634059 569402278 /nfs/dbraw/zinc/40/22/78/569402278.db2.gz AONFUSRUIJEBCC-UHFFFAOYSA-N 0 0 408.508 4.729 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)cc1 ZINC000012859616 569404204 /nfs/dbraw/zinc/40/42/04/569404204.db2.gz FLKXEKSIKIHGEO-UUYOSTAYSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O ZINC000012872504 569404268 /nfs/dbraw/zinc/40/42/68/569404268.db2.gz RSMASOBWORWVIP-SRMCNWIXSA-N 0 0 420.461 4.731 50 30 biogenic HJEARN CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N ZINC000037868552 569404400 /nfs/dbraw/zinc/40/44/00/569404400.db2.gz VJAWQVIQBXLSII-UHFFFAOYSA-N 0 0 400.809 4.948 50 30 HJEARN N#Cc1c2c(sc1NC(=O)c1cnc3c(cnn3Cc3ccccc3)c1)CCCC2 ZINC000013002464 569406262 /nfs/dbraw/zinc/40/62/62/569406262.db2.gz ILAOJJWTTFDPLU-UHFFFAOYSA-N 0 0 413.506 4.544 50 30 HJEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1 ZINC000019830865 569430871 /nfs/dbraw/zinc/43/08/71/569430871.db2.gz VJMQKOCZSBMLQK-UHFFFAOYSA-N 0 0 404.882 4.884 50 30 HJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2F)cc1 ZINC000045939496 571040544 /nfs/dbraw/zinc/04/05/44/571040544.db2.gz XOHDIIAMEFBEGN-UHFFFAOYSA-N 0 0 404.489 4.916 50 30 HJEARN COc1cc(/C=C/c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc(OC)c1OC ZINC000008534288 571075078 /nfs/dbraw/zinc/07/50/78/571075078.db2.gz IEBHLILFKVHTRB-NKSUMMKUSA-N 0 0 405.454 4.916 50 30 HJEARN COc1cc(/C=C/c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc(OC)c1OC ZINC000008550095 571077979 /nfs/dbraw/zinc/07/79/79/571077979.db2.gz XABCQGYSVWBUFJ-MDZDMXLPSA-N 0 0 405.454 4.663 50 30 HJEARN COc1ccc(-c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)c([N+](=O)[O-])c1 ZINC000008819036 571121340 /nfs/dbraw/zinc/12/13/40/571121340.db2.gz NNESKMFEAAOCOF-UHFFFAOYSA-N 0 0 423.450 4.928 50 30 HJEARN CSc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000008843461 571124459 /nfs/dbraw/zinc/12/44/59/571124459.db2.gz DJHBCZWCJZOXPQ-HNNXBMFYSA-N 0 0 408.449 4.677 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000008901763 571144889 /nfs/dbraw/zinc/14/48/89/571144889.db2.gz VZWRLSYMBAHAHM-LJQANCHMSA-N 0 0 420.490 4.551 50 30 HJEARN N#Cc1ccc(Cc2cnc(NC(=O)COc3ccccc3)s2)c(C(F)(F)F)c1 ZINC000040110794 571168942 /nfs/dbraw/zinc/16/89/42/571168942.db2.gz DNVDZQGHKAPHRQ-UHFFFAOYSA-N 0 0 417.412 4.642 50 30 HJEARN C=CCN1c2ccc(NC(=O)c3c(F)cccc3Cl)cc2OCC(C)(C)C1=O ZINC000008958750 571181812 /nfs/dbraw/zinc/18/18/12/571181812.db2.gz MXYQUTBHFSYJSD-UHFFFAOYSA-N 0 0 402.853 4.669 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009089476 571220321 /nfs/dbraw/zinc/22/03/21/571220321.db2.gz VCQAOCFHZSZWPF-GOSISDBHSA-N 0 0 414.845 4.627 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O ZINC000009210477 571236858 /nfs/dbraw/zinc/23/68/58/571236858.db2.gz BBRZTPAABGMEID-MTJSOVHGSA-N 0 0 420.392 4.678 50 30 HJEARN C[C@@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 ZINC000009336076 571249159 /nfs/dbraw/zinc/24/91/59/571249159.db2.gz FMRRLAQTRXAYAN-LLVKDONJSA-N 0 0 416.528 4.793 50 30 HJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000009356773 571251257 /nfs/dbraw/zinc/25/12/57/571251257.db2.gz HWSHLKPSIZYHMK-OAQYLSRUSA-N 0 0 421.880 4.718 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc2c(c1)CCC2 ZINC000009464364 571260780 /nfs/dbraw/zinc/26/07/80/571260780.db2.gz XUDBMAKSZDVEAD-UHFFFAOYSA-N 0 0 423.513 4.646 50 30 HJEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(=O)n2ccc(C)cc2n1 ZINC000009466186 571261030 /nfs/dbraw/zinc/26/10/30/571261030.db2.gz FWLZBKHKRUQLAX-UHFFFAOYSA-N 0 0 422.941 4.998 50 30 HJEARN COc1ccc(Br)cc1[C@@H]1C2C(=O)CCCC2=Nc2nc3ccccc3n21 ZINC000009496078 571263122 /nfs/dbraw/zinc/26/31/22/571263122.db2.gz XFVZFBGKEKWSAD-HXUWFJFHSA-N 0 0 424.298 4.829 50 30 HJEARN Cc1nc(SCc2ccccc2[N+](=O)[O-])c(C#N)cc1C(=O)Nc1ccccc1 ZINC000009602507 571273061 /nfs/dbraw/zinc/27/30/61/571273061.db2.gz LZATWCYIMHZPDE-UHFFFAOYSA-N 0 0 404.451 4.715 50 30 HJEARN Cc1sc2c(c1C)C(c1ccc(F)cc1)=NCC(=O)N2Cc1cccc(C#N)c1 ZINC000009740508 571283374 /nfs/dbraw/zinc/28/33/74/571283374.db2.gz REDYWNNYQFIATR-UHFFFAOYSA-N 0 0 403.482 4.760 50 30 HJEARN N#Cc1c(-c2ccccc2)nc(SCc2ccccc2Cl)nc1N1CCOCC1 ZINC000001383234 132245364 /nfs/dbraw/zinc/24/53/64/132245364.db2.gz UQJOFIHNNJJQBL-UHFFFAOYSA-N 0 0 422.941 4.798 50 30 HJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c1 ZINC000009483483 518167321 /nfs/dbraw/zinc/16/73/21/518167321.db2.gz SEDQHLXGOFSLJO-AOMKIAJQSA-N 0 0 402.450 4.655 50 30 HJEARN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000022001133 518211516 /nfs/dbraw/zinc/21/15/16/518211516.db2.gz QZTGGLZTFOWWSU-PWRODBHTSA-N 0 0 418.294 4.565 50 30 HJEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1cn(C)nc1C)C2 ZINC000055109282 518250820 /nfs/dbraw/zinc/25/08/20/518250820.db2.gz CUYRLCMLJYDNSU-UHFFFAOYSA-N 0 0 421.566 4.562 50 30 HJEARN C=C(C)CN(CC)C(=O)Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000040141815 518593477 /nfs/dbraw/zinc/59/34/77/518593477.db2.gz BFIIASICGIAUBM-UHFFFAOYSA-N 0 0 415.331 4.669 50 30 HJEARN CC(C)(C)C1=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C(C(C)(C)C)C1=O ZINC000018043129 518597745 /nfs/dbraw/zinc/59/77/45/518597745.db2.gz CWZZBEWTIRHVCF-UHFFFAOYSA-N 0 0 400.435 4.799 50 30 HJEARN C=CCN(C(=O)C1CCN(c2nc3ccccc3o2)CC1)[C@H]1CCc2ccccc21 ZINC000032915476 518730847 /nfs/dbraw/zinc/73/08/47/518730847.db2.gz IPERVJVSWDSUSK-QFIPXVFZSA-N 0 0 401.510 4.746 50 30 HJEARN C=CCN(C(=O)CCc1ncc(-c2ccccc2F)o1)c1nc2c(s1)CCCC2 ZINC000036647544 518731928 /nfs/dbraw/zinc/73/19/28/518731928.db2.gz RXIBMIIZCBYVCZ-UHFFFAOYSA-N 0 0 411.502 4.968 50 30 HJEARN C=CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1nc(-c2ccccc2)cs1 ZINC000024842927 518736788 /nfs/dbraw/zinc/73/67/88/518736788.db2.gz KERUWCXLQGKRDG-KRWDZBQOSA-N 0 0 421.497 4.521 50 30 HJEARN C=CCN(Cc1coc(-c2ccccc2)n1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000021941102 518795561 /nfs/dbraw/zinc/79/55/61/518795561.db2.gz GGNINWUKNOPSPB-UHFFFAOYSA-N 0 0 422.428 4.737 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3cccc(C)c3C)cc2-c2ccccc2S1(=O)=O ZINC000033271907 518875923 /nfs/dbraw/zinc/87/59/23/518875923.db2.gz MUDACBKROXNPAA-UHFFFAOYSA-N 0 0 418.518 4.917 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccc(CC)cc3)cc2-c2ccccc2S1(=O)=O ZINC000033271908 518876148 /nfs/dbraw/zinc/87/61/48/518876148.db2.gz ZWKWHIOLOWSWNP-UHFFFAOYSA-N 0 0 418.518 4.863 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3cc(F)cc(F)c3)c(OC)c2)n1 ZINC000034712527 518947567 /nfs/dbraw/zinc/94/75/67/518947567.db2.gz YABUQMDKRZPMJZ-UHFFFAOYSA-N 0 0 416.449 4.592 50 30 HJEARN C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000001013136 519125652 /nfs/dbraw/zinc/12/56/52/519125652.db2.gz VDAFJMGBEACTBE-MOSHPQCFSA-N 0 0 409.507 4.977 50 30 HJEARN C=CCn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(OC)cc1 ZINC000020724032 519255461 /nfs/dbraw/zinc/25/54/61/519255461.db2.gz VMTZLWWUYDTLJK-LJQANCHMSA-N 0 0 406.511 4.835 50 30 HJEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C\c2cccc(NC(=O)C(F)(F)F)c2)cc1 ZINC000097053698 519712668 /nfs/dbraw/zinc/71/26/68/519712668.db2.gz AGDVWAJSRQQDLK-WDZFZDKYSA-N 0 0 419.403 4.613 50 30 HJEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@]4(C)CC[C@H]32)C1 ZINC000253531316 519757673 /nfs/dbraw/zinc/75/76/73/519757673.db2.gz XKCCGTXQWLOSQQ-ZODQXYEFSA-N 0 0 422.569 4.877 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102401950 519839515 /nfs/dbraw/zinc/83/95/15/519839515.db2.gz DYORMUALZZJDHI-JBCNATCCSA-N 0 0 418.518 4.888 50 30 HJEARN CC1(C)C(=O)N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]1[NH+]1CCCC1 ZINC000021152070 520238955 /nfs/dbraw/zinc/23/89/55/520238955.db2.gz OLXJYCNRJAMSOT-CYSAALDASA-N 0 0 405.586 4.891 50 30 HJEARN CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(=O)C1 ZINC000001168226 520253291 /nfs/dbraw/zinc/25/32/91/520253291.db2.gz OQJJABSEDRQWBM-UHFFFAOYSA-N 0 0 415.449 4.789 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1 ZINC000027533347 520531868 /nfs/dbraw/zinc/53/18/68/520531868.db2.gz LIKSSSNTKZAYHH-OXJNMPFZSA-N 0 0 423.896 4.588 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(C#N)c2)C1=O ZINC000036258492 520533854 /nfs/dbraw/zinc/53/38/54/520533854.db2.gz ZTCKIXFEYHEJLL-GZTJUZNOSA-N 0 0 410.882 4.755 50 30 HJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000027547417 520805807 /nfs/dbraw/zinc/80/58/07/520805807.db2.gz YJCNUGLZRQUZDS-NRFANRHFSA-N 0 0 412.411 4.711 50 30 HJEARN CC1CCN(CN2c3ccccc3/C(=N/c3ccc(Br)cc3)C2=O)CC1 ZINC000100153297 521016052 /nfs/dbraw/zinc/01/60/52/521016052.db2.gz VTFXTJZXMSOEKI-ATJXCDBQSA-N 0 0 412.331 4.606 50 30 HJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006892506 521236613 /nfs/dbraw/zinc/23/66/13/521236613.db2.gz OGFRAYPFGLSXNV-JOCHJYFZSA-N 0 0 417.461 4.765 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2C)c(C)n1 ZINC000032972798 521650040 /nfs/dbraw/zinc/65/00/40/521650040.db2.gz QIPKYYUMNGODIP-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2C)c(C)n1 ZINC000032972793 521650533 /nfs/dbraw/zinc/65/05/33/521650533.db2.gz HJKXAUHJXNVNTJ-UHFFFAOYSA-N 0 0 423.948 4.961 50 30 HJEARN COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 ZINC000036367830 521889768 /nfs/dbraw/zinc/88/97/68/521889768.db2.gz PXGZVCMWRIZPLL-LTPVEEIWSA-N 0 0 411.542 4.851 50 30 biogenic HJEARN CNC(=S)N/N=C/c1cn(CCOc2cc(C)ccc2C(C)C)c2ccccc12 ZINC000001310269 521931358 /nfs/dbraw/zinc/93/13/58/521931358.db2.gz PTVOEVIOQAARAD-AFUMVMLFSA-N 0 0 408.571 4.580 50 30 HJEARN COc1cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CCC3)ccc1O ZINC000018197030 522936419 /nfs/dbraw/zinc/93/64/19/522936419.db2.gz RDHLYPQUBODNQM-HSZRJFAPSA-N 0 0 415.493 4.768 50 30 HJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)ccc1O ZINC000033321081 522959375 /nfs/dbraw/zinc/95/93/75/522959375.db2.gz WJQBQYYGDBPXJO-ZHRRBRCNSA-N 0 0 402.450 4.655 50 30 HJEARN CC[C@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)Cc1cccc(OCC#N)c1 ZINC000096011158 523032299 /nfs/dbraw/zinc/03/22/99/523032299.db2.gz COQZQPHMWVEMGY-QFIPXVFZSA-N 0 0 417.553 4.880 50 30 HJEARN COC(=O)Nc1sc(N=NCc2ccc(OC)c(OC)c2)nc1-c1cccs1 ZINC000031829207 523479578 /nfs/dbraw/zinc/47/95/78/523479578.db2.gz AISNRQLMMKMEKQ-GRSHGNNSSA-N 0 0 418.500 4.513 50 30 HJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1F ZINC000026458912 523565437 /nfs/dbraw/zinc/56/54/37/523565437.db2.gz JWERLFICFXTTPN-NRFANRHFSA-N 0 0 421.424 4.514 50 30 HJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(C)c2)cc1 ZINC000000969318 524110067 /nfs/dbraw/zinc/11/00/67/524110067.db2.gz SAKXDMWRXVCBPQ-XMMPIXPASA-N 0 0 417.505 4.715 50 30 HJEARN COc1ccccc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000031870578 524324051 /nfs/dbraw/zinc/32/40/51/524324051.db2.gz ZVGBBXYACOJTPT-YSZAJZJBSA-N 0 0 403.507 4.702 50 30 HJEARN Cc1ccc(NC(=O)NC(O/N=C(\Cl)C(C)C)(C(F)(F)F)C(F)(F)F)nc1 ZINC000100710211 525151815 /nfs/dbraw/zinc/15/18/15/525151815.db2.gz UJQXCGYEMBIUMG-MRUKODCESA-N 0 0 420.741 4.557 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1 ZINC000017090250 525229543 /nfs/dbraw/zinc/22/95/43/525229543.db2.gz DDXQAMMDPGLRNQ-WMLDXEAASA-N 0 0 415.411 4.718 50 30 HJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000021660395 525277921 /nfs/dbraw/zinc/27/79/21/525277921.db2.gz KWIKLGNANPSWCN-QMHKHESXSA-N 0 0 416.477 4.958 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2)cc1OC ZINC000028052513 525401625 /nfs/dbraw/zinc/40/16/25/525401625.db2.gz JFWCYHYDRRAKST-UZUQRXQVSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984356 526031081 /nfs/dbraw/zinc/03/10/81/526031081.db2.gz DAYHHRZARXLGJH-UHFFFAOYSA-N 0 0 411.429 4.923 50 30 HJEARN COc1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 ZINC000032984256 526142394 /nfs/dbraw/zinc/14/23/94/526142394.db2.gz HGPDENDDBXELKJ-UHFFFAOYSA-N 0 0 419.502 4.962 50 30 HJEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1Cl ZINC000009329699 526324301 /nfs/dbraw/zinc/32/43/01/526324301.db2.gz QDNMTHQASXJLAR-UFWORHAWSA-N 0 0 411.687 4.671 50 30 HJEARN N#CCCSc1ccccc1NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000095953602 526463408 /nfs/dbraw/zinc/46/34/08/526463408.db2.gz XTQUIZIVWNNWRO-KRWDZBQOSA-N 0 0 408.527 4.575 50 30 HJEARN O=C(NC[C@H]1CCCO1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722382 526599042 /nfs/dbraw/zinc/59/90/42/526599042.db2.gz AXVJVKKURUBIMN-IVZQSRNASA-N 0 0 423.538 4.617 50 30 HJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC1CCCCC1 ZINC000021721945 526827251 /nfs/dbraw/zinc/82/72/51/526827251.db2.gz HSVOCFQVRVQIDJ-RUZDIDTESA-N 0 0 419.525 4.709 50 30 HJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(C(F)(F)F)cc3)C12 ZINC000018200329 527024010 /nfs/dbraw/zinc/02/40/10/527024010.db2.gz PZBNMQIIRYNZPM-KPZWWZAWSA-N 0 0 416.428 4.774 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(C)c1C ZINC000032972356 527628709 /nfs/dbraw/zinc/62/87/09/527628709.db2.gz VUELRQWXQGEZCF-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F)c1ccccc1F ZINC000032943420 527660167 /nfs/dbraw/zinc/66/01/67/527660167.db2.gz SDXFHAVCISDDBL-UHFFFAOYSA-N 0 0 418.447 4.887 50 30 HJEARN COc1ccc(N2CCN(c3oc(-c4ccc(C(C)(C)C)cc4)nc3C#N)CC2)cc1 ZINC000002367245 536703801 /nfs/dbraw/zinc/70/38/01/536703801.db2.gz YKXONAHYDQEINC-UHFFFAOYSA-N 0 0 416.525 4.846 50 30 HJEARN Cc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1I ZINC000000647458 557037046 /nfs/dbraw/zinc/03/70/46/557037046.db2.gz HQVHDUBRXMQLBF-CAOOACKPSA-N 0 0 400.603 4.912 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1 ZINC000000828665 557095049 /nfs/dbraw/zinc/09/50/49/557095049.db2.gz QPWXDXKJNJNZFE-QGZVFWFLSA-N 0 0 424.360 4.678 50 30 HJEARN S=C(N/N=C1\CCCc2c3cc(Br)ccc3[nH]c21)Nc1ccccc1 ZINC000000846764 557099614 /nfs/dbraw/zinc/09/96/14/557099614.db2.gz FVMPYYAJCBMSRK-HAVVHWLPSA-N 0 0 413.344 4.957 50 30 HJEARN CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000853740 557101863 /nfs/dbraw/zinc/10/18/63/557101863.db2.gz FYNRXLZCUPAZQT-DEOSSOPVSA-N 0 0 417.505 4.797 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000000860872 557103624 /nfs/dbraw/zinc/10/36/24/557103624.db2.gz BCKUPNITYNHTBW-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN O=C1c2ccccc2C2=Nc3ccccc3S(=O)(=O)[C@@H](c3ccc(Cl)cc3)C12 ZINC000000912809 557116938 /nfs/dbraw/zinc/11/69/38/557116938.db2.gz HVGQGPAUODPJFJ-QFIPXVFZSA-N 0 0 407.878 4.888 50 30 HJEARN COC(=O)/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000001040696 557153068 /nfs/dbraw/zinc/15/30/68/557153068.db2.gz ZYHQJMJGLZQBRX-WVPXGCSDSA-N 0 0 407.278 4.818 50 30 HJEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001145671 557207483 /nfs/dbraw/zinc/20/74/83/557207483.db2.gz JCGLGZOCFBILPY-UHFFFAOYSA-N 0 0 415.401 4.645 50 30 HJEARN O=C1N/C(=N\N=C\c2ccccc2Cl)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000001750875 557284751 /nfs/dbraw/zinc/28/47/51/557284751.db2.gz VYSWJJRXTQIVJP-SCDDIDHTSA-N 0 0 412.729 4.811 50 30 HJEARN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F ZINC000002022634 557299466 /nfs/dbraw/zinc/29/94/66/557299466.db2.gz XZIQSOZOLJJMFN-UHFFFAOYSA-N 0 0 418.272 4.696 50 30 HJEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000002406256 557345306 /nfs/dbraw/zinc/34/53/06/557345306.db2.gz ZFGSXLKMIRDNKY-ZPKJPUMHSA-N 0 0 401.491 4.852 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccsc1 ZINC000002754710 557379910 /nfs/dbraw/zinc/37/99/10/557379910.db2.gz HDDNODRDLFBKNB-GOSISDBHSA-N 0 0 405.585 4.648 50 30 HJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl ZINC000003094381 557445840 /nfs/dbraw/zinc/44/58/40/557445840.db2.gz MCSYPCSQJAMGKM-FQEVSTJZSA-N 0 0 417.933 4.524 50 30 HJEARN O=C1C(Br)=CC(=NSc2ccc(Cl)cc2)C=C1Br ZINC000003130050 557449456 /nfs/dbraw/zinc/44/94/56/557449456.db2.gz JPVIHEHGYNIBPW-UHFFFAOYSA-N 0 0 407.514 4.928 50 30 HJEARN c1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000004119064 557516177 /nfs/dbraw/zinc/51/61/77/557516177.db2.gz PQRVJZMSNYDHDV-PCLIKHOPSA-N 0 0 412.501 4.533 50 30 HJEARN Cc1cc(C=NNc2ccccc2)c2c(c1)C=C[C@]1(Oc3ccccc3C(=O)N1C)O2 ZINC000004154921 557521041 /nfs/dbraw/zinc/52/10/41/557521041.db2.gz CFMDDWSPDKEUSB-IPACTHBOSA-N 0 0 411.461 4.665 50 30 HJEARN Cc1ccsc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000004436241 557555368 /nfs/dbraw/zinc/55/53/68/557555368.db2.gz UCIGAISAVBMGDI-SFHVURJKSA-N 0 0 408.552 4.962 50 30 HJEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(Br)ccc1O ZINC000004611269 557572214 /nfs/dbraw/zinc/57/22/14/557572214.db2.gz DLEOUHZSYMGORM-RIYZIHGNSA-N 0 0 409.692 4.700 50 30 HJEARN CCC(=O)N[C@@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000004712930 557585980 /nfs/dbraw/zinc/58/59/80/557585980.db2.gz PKFOKZLFHJYJPS-QQZPLFJDSA-N 0 0 414.720 4.734 50 30 HJEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 ZINC000004755966 557593700 /nfs/dbraw/zinc/59/37/00/557593700.db2.gz KELNNHYHNPIZMZ-VBEVQWGGSA-N 0 0 423.512 4.692 50 30 HJEARN 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O=[N+]([O-])c1ccc(N=NCCSc2nc3c(ccc4ccccc34)[nH]2)c([N+](=O)[O-])c1 ZINC000005314069 557644446 /nfs/dbraw/zinc/64/44/46/557644446.db2.gz LYRYWUHIIZEGNS-AWQFTUOYSA-N 0 0 422.426 4.723 50 30 HJEARN COc1cc(C=Nn2cn[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000005483418 557656592 /nfs/dbraw/zinc/65/65/92/557656592.db2.gz KPSBBRHTJYEFTR-ODCIPOBUSA-N 0 0 409.298 4.717 50 30 HJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@H]1CC2 ZINC000005561260 557661946 /nfs/dbraw/zinc/66/19/46/557661946.db2.gz FQRJFFKKNUDUAS-LYMSPYBSSA-N 0 0 403.526 4.577 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000005800391 557675314 /nfs/dbraw/zinc/67/53/14/557675314.db2.gz WFQGRFNLGFNSHH-GOSISDBHSA-N 0 0 408.454 4.682 50 30 HJEARN COCCN1C(=O)/C(=C/c2c(C)n(C)c3ccccc23)S/C1=N\c1ccccc1 ZINC000006275630 557697436 /nfs/dbraw/zinc/69/74/36/557697436.db2.gz VWSOKUKQOXRTRU-YACCPEJUSA-N 0 0 405.523 4.737 50 30 HJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1 ZINC000002703849 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4.658 50 30 HJEARN COc1cc(/C=C2\S/C(=N\C3CCCC3)NC2=O)ccc1OCc1ccccc1 ZINC000020987385 558425839 /nfs/dbraw/zinc/42/58/39/558425839.db2.gz RHNYVMONXXZVOP-STZFKDTASA-N 0 0 408.523 4.777 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O ZINC000004386006 558483455 /nfs/dbraw/zinc/48/34/55/558483455.db2.gz ASDMRCUXNFODGP-QGZVFWFLSA-N 0 0 409.917 4.661 50 30 HJEARN C[C@@H]1CN(CN2c3ccccc3C(=Nc3ccc(Cl)c(Cl)c3)C2=O)C[C@@H](C)O1 ZINC000004380893 558484146 /nfs/dbraw/zinc/48/41/46/558484146.db2.gz OZUWZPCOZJGTQH-ZIAGYGMSSA-N 0 0 418.324 4.528 50 30 HJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000013132555 558520287 /nfs/dbraw/zinc/52/02/87/558520287.db2.gz WJDJKSBPSAHNTC-HNNXBMFYSA-N 0 0 401.557 4.533 50 30 HJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000013132556 558520294 /nfs/dbraw/zinc/52/02/94/558520294.db2.gz WJDJKSBPSAHNTC-OAHLLOKOSA-N 0 0 401.557 4.533 50 30 HJEARN C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1csc(-c2snnc2C)n1 ZINC000013469598 558533740 /nfs/dbraw/zinc/53/37/40/558533740.db2.gz FHDFZSXJVBCUAI-GZIVZEMBSA-N 0 0 412.418 4.570 50 30 HJEARN O=c1[nH]c2cc3c(cc2cc1C=NNc1c(Cl)cc(Cl)cc1Cl)OCO3 ZINC000013807472 558595234 /nfs/dbraw/zinc/59/52/34/558595234.db2.gz FKUKCMQYDKBJMD-AERZKKPOSA-N 0 0 410.644 4.663 50 30 HJEARN Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](c3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000013844020 558597491 /nfs/dbraw/zinc/59/74/91/558597491.db2.gz AUGIDYUHUPPERX-UTTYWZDOSA-N 0 0 422.531 4.561 50 30 HJEARN COc1ccc(NC(=O)c2c(/N=C/c3ccccn3)sc3c2CCC3)c(OC)c1 ZINC000004545635 558664803 /nfs/dbraw/zinc/66/48/03/558664803.db2.gz BJTVXRPPISTUDH-ZMOGYAJESA-N 0 0 407.495 4.652 50 30 HJEARN C=C(Br)CNC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2 ZINC000072274580 558700163 /nfs/dbraw/zinc/70/01/63/558700163.db2.gz BNZNBUCNWFNXGP-SDNWHVSQSA-N 0 0 409.283 4.953 50 30 HJEARN COc1ccc(OC)c([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)c1 ZINC000015830280 558755223 /nfs/dbraw/zinc/75/52/23/558755223.db2.gz 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Cc1nn(-c2ccc(-c3noc(C4CCC4)n3)cc2)cc1C(=O)Nc1ccc(C#N)cc1 ZINC000032999165 558819916 /nfs/dbraw/zinc/81/99/16/558819916.db2.gz UVMALZHCQMSPPG-UHFFFAOYSA-N 0 0 424.464 4.622 50 30 HJEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)c2ccccc23)cc1 ZINC000017092669 558821089 /nfs/dbraw/zinc/82/10/89/558821089.db2.gz JQSYYXUABOVQTC-FQEVSTJZSA-N 0 0 421.456 4.752 50 30 HJEARN N#Cc1cccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)c1 ZINC000017155218 558824417 /nfs/dbraw/zinc/82/44/17/558824417.db2.gz HGEPPCNXZWUZQU-UHFFFAOYSA-N 0 0 419.897 4.652 50 30 HJEARN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)ccc2C#N)c1 ZINC000033011239 558831209 /nfs/dbraw/zinc/83/12/09/558831209.db2.gz ROSBPXFIAGJXMF-UHFFFAOYSA-N 0 0 417.490 4.528 50 30 HJEARN O=C1N/C(=N/N=C/c2ccccc2Cl)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000018209296 558833514 /nfs/dbraw/zinc/83/35/14/558833514.db2.gz PUDREYXQWCINLU-MNPVBQOISA-N 0 0 412.729 4.811 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc(OCc3ccccc3)cc2)C1 ZINC000018219277 558834037 /nfs/dbraw/zinc/83/40/37/558834037.db2.gz NOCBIPOWRGKPLO-QFIPXVFZSA-N 0 0 400.482 4.515 50 30 HJEARN O=C1C[C@H](c2cccc(Cl)c2)CC2=Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000018222954 558834124 /nfs/dbraw/zinc/83/41/24/558834124.db2.gz CZAZHYXBAVNIHG-ODXCJYRJSA-N 0 0 412.827 4.625 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc4nccc(-c5cccs5)n4n3)sc2C1 ZINC000013644989 558849110 /nfs/dbraw/zinc/84/91/10/558849110.db2.gz VTKDXOFIDRUNCN-LBPRGKRZSA-N 0 0 419.535 4.768 50 30 HJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)c1 ZINC000013682125 558854707 /nfs/dbraw/zinc/85/47/07/558854707.db2.gz NBANYEMMNOJSAS-HJPURHCSSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000013786428 558869526 /nfs/dbraw/zinc/86/95/26/558869526.db2.gz LZYMJBYMCQLZKV-GRSHGNNSSA-N 0 0 406.415 4.621 50 30 HJEARN N#CCCN(C(=O)CN1CCC[C@@H]1Cc1c(F)cccc1Cl)c1ccccc1F ZINC000057992789 558892952 /nfs/dbraw/zinc/89/29/52/558892952.db2.gz IHHKBUSOEBPWOT-MRXNPFEDSA-N 0 0 417.887 4.572 50 30 HJEARN C=CCSC1=NC(C)(C)C[C@@]2(C[C@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 ZINC000004686001 558895236 /nfs/dbraw/zinc/89/52/36/558895236.db2.gz BQGTWXZGCDNFAW-QKKBWIMNSA-N 0 0 416.568 4.817 50 30 HJEARN Cc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000033169107 558898884 /nfs/dbraw/zinc/89/88/84/558898884.db2.gz JMFHSUODNZZLLS-UHFFFAOYSA-N 0 0 405.504 4.944 50 30 HJEARN CC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1 ZINC000023153759 559021786 /nfs/dbraw/zinc/02/17/86/559021786.db2.gz JFKJIDHLOHOHDW-UHFFFAOYSA-N 0 0 415.518 4.633 50 30 HJEARN Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)c(C#N)c(C)c1C ZINC000023223942 559062504 /nfs/dbraw/zinc/06/25/04/559062504.db2.gz WLDAIIFTLHYJSP-SFHVURJKSA-N 0 0 420.494 4.535 50 30 HJEARN Cc1cc(N=NC(C)c2ccc(Br)cc2)nc(NCc2ccccc2)n1 ZINC000004811828 559069331 /nfs/dbraw/zinc/06/93/31/559069331.db2.gz HKRWPWVLPVBOCO-MFKUBSTISA-N 0 0 410.319 4.996 50 30 HJEARN FC(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F ZINC000095676636 559087850 /nfs/dbraw/zinc/08/78/50/559087850.db2.gz IQOBRELAYPOQIZ-RFZPGFLSSA-N 0 0 421.879 4.545 50 30 HJEARN F/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)I ZINC000095682059 559088015 /nfs/dbraw/zinc/08/80/15/559088015.db2.gz BJZGOHYMGKSXBU-OWOJBTEDSA-N 0 0 407.948 4.998 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000100288890 559133726 /nfs/dbraw/zinc/13/37/26/559133726.db2.gz WOXHNBDGNUVWNG-SFHVURJKSA-N 0 0 418.331 4.616 50 30 HJEARN N#Cc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023326354 559154073 /nfs/dbraw/zinc/15/40/73/559154073.db2.gz SNRXWPVVDZOWBJ-DEOSSOPVSA-N 0 0 415.924 4.759 50 30 HJEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100148055 559164489 /nfs/dbraw/zinc/16/44/89/559164489.db2.gz QXGYKXWFAPHPGA-HXUWFJFHSA-N 0 0 400.522 4.907 50 30 HJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1 ZINC000263621531 559166532 /nfs/dbraw/zinc/16/65/32/559166532.db2.gz QCLKOEHQDXOBGN-AJIIZAQNSA-N 0 0 418.518 4.643 50 30 biogenic HJEARN CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000100254856 559189749 /nfs/dbraw/zinc/18/97/49/559189749.db2.gz LLDCBHDXKHLXJF-YBEGLDIGSA-N 0 0 418.729 4.706 50 30 HJEARN Cc1cc(C)nc(N=NCc2ccccc2OCc2ccc(Br)cc2)n1 ZINC000004880603 559196304 /nfs/dbraw/zinc/19/63/04/559196304.db2.gz CKCGYGMBVJZSSU-WSDLNYQXSA-N 0 0 411.303 4.881 50 30 HJEARN O=C(C=CNc1ccc(I)cn1)c1ccc(Cl)cc1Cl ZINC000100392805 559198981 /nfs/dbraw/zinc/19/89/81/559198981.db2.gz URHYXRHBYGZCRW-WAYWQWQTSA-N 0 0 419.049 4.802 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O ZINC000004910512 559202298 /nfs/dbraw/zinc/20/22/98/559202298.db2.gz NDQLPMJPPAYDHQ-HXUWFJFHSA-N 0 0 403.526 4.706 50 30 HJEARN CCCC[C@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O ZINC000005047243 559236810 /nfs/dbraw/zinc/23/68/10/559236810.db2.gz UYSLOHMVNMXYIO-RXSWUABFSA-N 0 0 401.557 4.781 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000005125984 559248286 /nfs/dbraw/zinc/24/82/86/559248286.db2.gz NVHUTBVZPLTEID-OAQYLSRUSA-N 0 0 411.473 4.993 50 30 HJEARN Cc1cc(C)n(-c2nc(N=NCc3ccccc3Cl)nc(Nc3ccccc3)n2)n1 ZINC000005127609 559248818 /nfs/dbraw/zinc/24/88/18/559248818.db2.gz KRWFUORSWAOAPD-YDZHTSKRSA-N 0 0 418.892 4.517 50 30 HJEARN N#CC1(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)CCCCC1 ZINC000005361521 560571716 /nfs/dbraw/zinc/57/17/16/560571716.db2.gz IAZPJZRHRCKVOP-UHFFFAOYSA-N 0 0 418.566 4.714 50 30 HJEARN N#Cc1ccccc1NC(=O)CNc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1 ZINC000003413491 560594255 /nfs/dbraw/zinc/59/42/55/560594255.db2.gz NWAOXDQPBRIFNQ-HXUWFJFHSA-N 0 0 400.869 4.918 50 30 HJEARN Cc1nn(Cc2ccccc2)c(C)c1CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000005528795 560605240 /nfs/dbraw/zinc/60/52/40/560605240.db2.gz IQQSBODNLCKBNL-RPPGKUMJSA-N 0 0 416.554 4.878 50 30 HJEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1cccc(C(F)(F)F)c1 ZINC000005660657 560732805 /nfs/dbraw/zinc/73/28/05/560732805.db2.gz GBOGQRIAWRKPTE-UHFFFAOYSA-N 0 0 401.413 4.546 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000003150599 560746744 /nfs/dbraw/zinc/74/67/44/560746744.db2.gz DHGKISZWENSJPF-FQEVSTJZSA-N 0 0 412.486 4.542 50 30 HJEARN O=C1c2ccccc2C(=O)c2cc(C/C=N/OCc3ccc(F)cc3Cl)ccc21 ZINC000005685341 560781807 /nfs/dbraw/zinc/78/18/07/560781807.db2.gz UQTPJVORGFOEGJ-NSKAYECMSA-N 0 0 407.828 5.000 50 30 HJEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2 ZINC000018196546 560782727 /nfs/dbraw/zinc/78/27/27/560782727.db2.gz GSCSHJDQQYQQTD-QFIPXVFZSA-N 0 0 415.449 4.679 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)CCCCCCCC ZINC000101204258 560789195 /nfs/dbraw/zinc/78/91/95/560789195.db2.gz UGRXUTDQNNUNEA-JOCHJYFZSA-N 0 0 418.578 4.552 50 30 HJEARN CCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1c(F)cccc1Cl ZINC000101284466 560790520 /nfs/dbraw/zinc/79/05/20/560790520.db2.gz VKOYFPOUMOSNIK-SFHVURJKSA-N 0 0 421.904 4.658 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1 ZINC000102712179 560823006 /nfs/dbraw/zinc/82/30/06/560823006.db2.gz SFGWQLHTFWLUTM-HOGKFDNTSA-N 0 0 410.429 4.763 50 30 HJEARN CCC(=O)c1ccc(OC[C@@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000102809076 560828967 /nfs/dbraw/zinc/82/89/67/560828967.db2.gz LKVXBKQOJJTMJG-QFIPXVFZSA-N 0 0 401.462 4.637 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000102930019 560835857 /nfs/dbraw/zinc/83/58/57/560835857.db2.gz LGZYLZSEIKUJNS-WOOAAIBNSA-N 0 0 422.481 4.834 50 30 HJEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2C)c1 ZINC000044859072 560897528 /nfs/dbraw/zinc/89/75/28/560897528.db2.gz SANWGIFLVONUFS-QHCPKHFHSA-N 0 0 412.493 4.774 50 30 HJEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2C)c1 ZINC000044859076 560897534 /nfs/dbraw/zinc/89/75/34/560897534.db2.gz SANWGIFLVONUFS-HSZRJFAPSA-N 0 0 412.493 4.774 50 30 HJEARN COc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2cccnc2)c1 ZINC000046127343 568428815 /nfs/dbraw/zinc/42/88/15/568428815.db2.gz PLYPCHKSIYKKLP-UHFFFAOYSA-N 0 0 416.525 4.786 50 30 HJEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046128013 568428920 /nfs/dbraw/zinc/42/89/20/568428920.db2.gz OTZGBQBFNVIFEY-UHFFFAOYSA-N 0 0 422.916 4.704 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000046128673 568428987 /nfs/dbraw/zinc/42/89/87/568428987.db2.gz WPYFPXRGKRICRE-UHFFFAOYSA-N 0 0 412.415 4.807 50 30 HJEARN CCN(CC)C(=O)CSc1nc(Cc2ccccc2)cc(C(F)(F)F)c1C#N ZINC000000664844 568460372 /nfs/dbraw/zinc/46/03/72/568460372.db2.gz AIRJFAIRHDCDET-UHFFFAOYSA-N 0 0 407.461 4.523 50 30 HJEARN C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000005776442 568505311 /nfs/dbraw/zinc/50/53/11/568505311.db2.gz ZJSRJASQPYCJQU-HNNXBMFYSA-N 0 0 418.632 4.524 50 30 HJEARN COc1ccc(NC(=S)N/N=C\c2cccn2Cc2ccc(C)cc2)cc1Cl ZINC000033096926 568510846 /nfs/dbraw/zinc/51/08/46/568510846.db2.gz DVWJOBVWXCNDMM-QRVIBDJDSA-N 0 0 412.946 4.827 50 30 HJEARN N#C[C@@](/C=C/c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020365316 568601271 /nfs/dbraw/zinc/60/12/71/568601271.db2.gz CBERVMWYNWKPAH-GHOSXJJBSA-N 0 0 407.823 4.518 50 30 HJEARN N#C[C@@](c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020387483 568603505 /nfs/dbraw/zinc/60/35/05/568603505.db2.gz TVFXRJMEJSHIOO-QGZVFWFLSA-N 0 0 416.230 4.507 50 30 HJEARN N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1 ZINC000020389608 568604026 /nfs/dbraw/zinc/60/40/26/568604026.db2.gz BCGBQUPVMUGVOU-CYBMUJFWSA-N 0 0 418.202 4.958 50 30 HJEARN CCN1C=C(C(=O)C=Cc2ccc(Br)cc2)[C@@H](c2ccccc2)NC1=O ZINC000012389159 568686949 /nfs/dbraw/zinc/68/69/49/568686949.db2.gz WZEGEKWYKPNZTN-XEDBTPMOSA-N 0 0 411.299 4.702 50 30 HJEARN N#Cc1ccccc1/C=C\C(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1 ZINC000096189966 568703301 /nfs/dbraw/zinc/70/33/01/568703301.db2.gz WLTDLHAQEATZRP-PFONDFGASA-N 0 0 418.500 4.800 50 30 HJEARN N#Cc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1 ZINC000096234516 568706901 /nfs/dbraw/zinc/70/69/01/568706901.db2.gz YPQAMCMIZDEIOP-OVCLIPMQSA-N 0 0 401.310 4.727 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2Br)NC(=O)N1 ZINC000005787982 568733204 /nfs/dbraw/zinc/73/32/04/568733204.db2.gz QFZNTMVDZCZHPW-MRXNPFEDSA-N 0 0 405.679 4.613 50 30 HJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000000937260 568751949 /nfs/dbraw/zinc/75/19/49/568751949.db2.gz VHZHUMRQUOZCHB-MEDUHNTESA-N 0 0 415.946 4.878 50 30 HJEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000001055045 568764292 /nfs/dbraw/zinc/76/42/92/568764292.db2.gz VGABBJFDTZJZDX-LEBHLANCSA-N 0 0 424.935 4.629 50 30 HJEARN Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccccc3)s2)cc1 ZINC000002617380 568785952 /nfs/dbraw/zinc/78/59/52/568785952.db2.gz QHQZLVALAARNLU-UHFFFAOYSA-N 0 0 409.540 4.629 50 30 HJEARN C=CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nc2ccccc2c1=O ZINC000002644222 568794540 /nfs/dbraw/zinc/79/45/40/568794540.db2.gz GIOYWIXJOFJMNR-UHFFFAOYSA-N 0 0 404.491 4.598 50 30 HJEARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc32)cc1 ZINC000002653350 568797209 /nfs/dbraw/zinc/79/72/09/568797209.db2.gz WHXKFLYJKZTGTN-HSZRJFAPSA-N 0 0 408.505 4.667 50 30 aggregator HJEARN Cc1c(C#N)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc1C(=O)OC(C)C ZINC000002740141 568804686 /nfs/dbraw/zinc/80/46/86/568804686.db2.gz SKXPRJQUIFOEKT-ZDUSSCGKSA-N 0 0 420.918 4.861 50 30 HJEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000082086908 568820981 /nfs/dbraw/zinc/82/09/81/568820981.db2.gz MEVCVACGMJTETI-UHFFFAOYSA-N 0 0 423.881 4.733 50 30 HJEARN COCCCn1c(SCc2ccccc2C#N)nc2c3ccccc3sc2c1=O ZINC000002961926 568830384 /nfs/dbraw/zinc/83/03/84/568830384.db2.gz IUANUINOCUUSAQ-UHFFFAOYSA-N 0 0 421.547 4.812 50 30 HJEARN CCCN1CCCc2cc(/C=N/NC(=S)Nc3ccc(OC)c(Cl)c3)ccc21 ZINC000003050740 568850903 /nfs/dbraw/zinc/85/09/03/568850903.db2.gz LOIMVZQOZHOXPH-OEAKJJBVSA-N 0 0 416.978 4.832 50 30 HJEARN C[C@](C#N)(NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C1CC1 ZINC000012549813 568852310 /nfs/dbraw/zinc/85/23/10/568852310.db2.gz IPGSJSDMZBOCAZ-HSZRJFAPSA-N 0 0 402.523 4.644 50 30 HJEARN CCCCCCCCCCCOC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000003108626 568856151 /nfs/dbraw/zinc/85/61/51/568856151.db2.gz YSUDBDTYLWXDDC-ALGQRKQJSA-N 0 0 414.583 4.930 50 30 biogenic HJEARN CC(C)(C)c1ccc(C=C2SC(=O)N(CC(=O)c3ccc(C#N)cc3)C2=O)cc1 ZINC000003211699 568861971 /nfs/dbraw/zinc/86/19/71/568861971.db2.gz RAJNBCWLUINZPQ-UDWIEESQSA-N 0 0 404.491 4.775 50 30 HJEARN Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OC(=O)c1ccccc1F ZINC000003629231 568864950 /nfs/dbraw/zinc/86/49/50/568864950.db2.gz XIVQKLUZEAYULG-UHFFFAOYSA-N 0 0 410.285 4.974 50 30 HJEARN C=CCOc1ccc(-c2nc3c(sc(=S)n3Cc3ccccc3)c(=O)[nH]2)cc1 ZINC000003627177 568864973 /nfs/dbraw/zinc/86/49/73/568864973.db2.gz XRSCJPTXLUEPAA-UHFFFAOYSA-N 0 0 407.520 4.796 50 30 HJEARN N#CCCN(C(=O)COc1ccc(F)cc1Cl)c1cccc(C(F)(F)F)c1 ZINC000003359552 568887411 /nfs/dbraw/zinc/88/74/11/568887411.db2.gz MVGQJTOOTNYUTE-UHFFFAOYSA-N 0 0 400.759 4.824 50 30 HJEARN N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000003405592 568897114 /nfs/dbraw/zinc/89/71/14/568897114.db2.gz ZXICOVFKEPIFOY-UHFFFAOYSA-N 0 0 404.857 4.515 50 30 HJEARN CC(C)COC[C@@H]1C[C@H](CC(C)N=Nc2nc(-c3ccccc3)cs2)C(=O)O1 ZINC000001240582 568907578 /nfs/dbraw/zinc/90/75/78/568907578.db2.gz ORHYDDJLRVSJJL-MUPDODCCSA-N 0 0 401.532 4.592 50 30 HJEARN C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 ZINC000001241851 568907791 /nfs/dbraw/zinc/90/77/91/568907791.db2.gz RMDCWUIGQPFGAJ-GFCCVEGCSA-N 0 0 406.602 4.826 50 30 HJEARN COc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(F)cc1Cl ZINC000003587610 568917742 /nfs/dbraw/zinc/91/77/42/568917742.db2.gz DVZJBXQSCIVNOW-FSJBWODESA-N 0 0 416.909 4.658 50 30 HJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCc1ccccn1 ZINC000046125242 568930818 /nfs/dbraw/zinc/93/08/18/568930818.db2.gz PYNGWGXMGAEIAZ-UHFFFAOYSA-N 0 0 408.889 4.532 50 30 HJEARN N#C[C@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 ZINC000004016113 568933563 /nfs/dbraw/zinc/93/35/63/568933563.db2.gz RGCFIAXIUKVGCX-MVVJZGTDSA-N 0 0 401.469 4.971 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C ZINC000004287324 568959400 /nfs/dbraw/zinc/95/94/00/568959400.db2.gz MKXRPPCCPKBWFV-UHFFFAOYSA-N 0 0 400.935 4.715 50 30 HJEARN C=C(Cl)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 ZINC000004516011 568963892 /nfs/dbraw/zinc/96/38/92/568963892.db2.gz QLJPYNFCNPYTRV-RQZCQDPDSA-N 0 0 412.898 4.953 50 30 HJEARN C=CCc1ccccc1OCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(CC=C)C1 ZINC000004910422 568964373 /nfs/dbraw/zinc/96/43/73/568964373.db2.gz JZEFGJQZAXAPEC-OAQYLSRUSA-N 0 0 415.537 4.736 50 30 HJEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2ccccc2o1 ZINC000004816122 568964408 /nfs/dbraw/zinc/96/44/08/568964408.db2.gz FRTYNWMWGLQTFQ-UHFFFAOYSA-N 0 0 416.506 4.559 50 30 HJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)c1 ZINC000066437593 568971053 /nfs/dbraw/zinc/97/10/53/568971053.db2.gz WCEDECZXKZRBOP-UHFFFAOYSA-N 0 0 412.493 4.617 50 30 biogenic HJEARN C=CCN(C(=O)CCc1c(C)nn(-c2ccccc2)c1C)c1nc2c(s1)CCCC2 ZINC000008072957 568971766 /nfs/dbraw/zinc/97/17/66/568971766.db2.gz VILPBXXHZSRNIB-UHFFFAOYSA-N 0 0 420.582 4.976 50 30 HJEARN N#Cc1ccccc1-c1ccccc1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2 ZINC000008266538 568986085 /nfs/dbraw/zinc/98/60/85/568986085.db2.gz DHTYNYMNXYKRSA-UHFFFAOYSA-N 0 0 418.880 4.970 50 30 HJEARN CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)cc1 ZINC000011822120 568992493 /nfs/dbraw/zinc/99/24/93/568992493.db2.gz NDEWEIFZBDJLIB-DEOSSOPVSA-N 0 0 404.554 4.649 50 30 HJEARN C=CCC(O)(CC=C)CNC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 ZINC000011998905 568992608 /nfs/dbraw/zinc/99/26/08/568992608.db2.gz UWDBVSHXVHQELQ-UHFFFAOYSA-N 0 0 410.901 4.685 50 30 HJEARN C=C(C)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(OC)cc1 ZINC000012379185 568994591 /nfs/dbraw/zinc/99/45/91/568994591.db2.gz RKASFRQQMGHFOJ-UHFFFAOYSA-N 0 0 417.328 4.825 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccc(C)c1 ZINC000013129877 568998478 /nfs/dbraw/zinc/99/84/78/568998478.db2.gz ATFNHDYXWQAARG-UHFFFAOYSA-N 0 0 423.929 4.695 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2o1 ZINC000015018915 569004490 /nfs/dbraw/zinc/00/44/90/569004490.db2.gz AIQVJAYTZMAKNJ-UHFFFAOYSA-N 0 0 408.458 4.747 50 30 HJEARN C=CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1 ZINC000016115891 569005268 /nfs/dbraw/zinc/00/52/68/569005268.db2.gz DYVNGSHGLTVAFB-MSASTVAISA-N 0 0 412.283 4.505 50 30 HJEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccncc1 ZINC000016788652 569005453 /nfs/dbraw/zinc/00/54/53/569005453.db2.gz CNYZLGIIVKMIMK-UHFFFAOYSA-N 0 0 407.543 4.770 50 30 HJEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc2ncccc2c1 ZINC000001040295 569006261 /nfs/dbraw/zinc/00/62/61/569006261.db2.gz SRXFRBPHGDEZCP-UHFFFAOYSA-N 0 0 416.506 4.758 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc(CC)cc2c1=O ZINC000001154493 569006325 /nfs/dbraw/zinc/00/63/25/569006325.db2.gz JOVKKIUJPIFCHX-UHFFFAOYSA-N 0 0 419.959 4.591 50 30 HJEARN C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(OCC)cc2)s1 ZINC000001300771 569006482 /nfs/dbraw/zinc/00/64/82/569006482.db2.gz VPAJEIAJUTWOMS-UHFFFAOYSA-N 0 0 410.499 4.888 50 30 HJEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 ZINC000002183169 569006992 /nfs/dbraw/zinc/00/69/92/569006992.db2.gz WCEZORYGKWINDN-UHFFFAOYSA-N 0 0 419.369 4.937 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000002236170 569007124 /nfs/dbraw/zinc/00/71/24/569007124.db2.gz MWZRVWKQWPTQOL-UHFFFAOYSA-N 0 0 418.975 4.809 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000002450501 569007340 /nfs/dbraw/zinc/00/73/40/569007340.db2.gz RMGFJRRIKUHEDB-UHFFFAOYSA-N 0 0 422.554 4.699 50 30 HJEARN COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1 ZINC000006281958 569037249 /nfs/dbraw/zinc/03/72/49/569037249.db2.gz PNGNXUXNRUYHEL-UHFFFAOYSA-N 0 0 420.519 4.764 50 30 HJEARN C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(Cl)c(Cl)c1 ZINC000006303946 569038673 /nfs/dbraw/zinc/03/86/73/569038673.db2.gz UZMUTGGJTQANJW-UHFFFAOYSA-N 0 0 411.358 4.589 50 30 HJEARN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000239175806 569054026 /nfs/dbraw/zinc/05/40/26/569054026.db2.gz QQUVDIRBQHQAGE-UHFFFAOYSA-N 0 0 423.723 4.541 50 30 HJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(F)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000006476071 569058461 /nfs/dbraw/zinc/05/84/61/569058461.db2.gz QLXNEHLZCSXZQT-LJQANCHMSA-N 0 0 409.420 4.882 50 30 HJEARN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000003861599 569060686 /nfs/dbraw/zinc/06/06/86/569060686.db2.gz LXMSZDCAJNLERA-ZHYRCANASA-N 0 0 416.583 4.852 50 30 biogenic,fda HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2c1 ZINC000064473881 569063573 /nfs/dbraw/zinc/06/35/73/569063573.db2.gz SPPIGUIDXKXWAZ-UHFFFAOYSA-N 0 0 404.901 4.923 50 30 HJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3cccc(C)c3)C2=O)cc1 ZINC000006546443 569064779 /nfs/dbraw/zinc/06/47/79/569064779.db2.gz OYEWXAQFPUFWSY-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN COc1cccc(-n2c(S[C@H](C)C#N)nc3sc4c(c3c2=O)CCCCC4)c1 ZINC000006586818 569067762 /nfs/dbraw/zinc/06/77/62/569067762.db2.gz BJABKNJEWHKSCV-CYBMUJFWSA-N 0 0 411.552 4.729 50 30 HJEARN CCC[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000006599548 569069219 /nfs/dbraw/zinc/06/92/19/569069219.db2.gz HOLRDCJYLRPMKW-MGPLVRAMSA-N 0 0 410.827 4.999 50 30 HJEARN CCC[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000006599514 569069255 /nfs/dbraw/zinc/06/92/55/569069255.db2.gz HOLRDCJYLRPMKW-HWPZZCPQSA-N 0 0 410.827 4.999 50 30 HJEARN Cc1ccccc1CN1c2ccccc2[C@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000002062684 569073561 /nfs/dbraw/zinc/07/35/61/569073561.db2.gz RVUMQYBQKFCNQI-LRNBTNGBSA-N 0 0 423.512 4.958 50 30 HJEARN CCn1c(C)nc2cc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccc21 ZINC000002065412 569073928 /nfs/dbraw/zinc/07/39/28/569073928.db2.gz SUTXSTZQWOYSLF-UHFFFAOYSA-N 0 0 418.284 4.692 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H](C)CCc3ccccc3)c(=O)oc2c1 ZINC000006624046 569075404 /nfs/dbraw/zinc/07/54/04/569075404.db2.gz NHGKYFOFHDHHCI-GOSISDBHSA-N 0 0 419.521 4.736 50 30 biogenic HJEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCc3ccccc3)c(C)c12 ZINC000006624248 569075519 /nfs/dbraw/zinc/07/55/19/569075519.db2.gz JRISOZOJULIVOL-UHFFFAOYSA-N 0 0 419.521 4.656 50 30 biogenic HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2)cc1C ZINC000064775576 569093585 /nfs/dbraw/zinc/09/35/85/569093585.db2.gz XQGDANBHQUSMSJ-HSZRJFAPSA-N 0 0 412.493 4.774 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4cccc(F)c4)nn3[C@@H](c3cccs3)C12 ZINC000006728703 569102083 /nfs/dbraw/zinc/10/20/83/569102083.db2.gz LXLYVDGKLJFKMR-SFHVURJKSA-N 0 0 412.515 4.793 50 30 HJEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)C[C@@H]1c1ccc(C)cc1 ZINC000006735055 569104420 /nfs/dbraw/zinc/10/44/20/569104420.db2.gz LZEYVSAZMWMILH-LJQANCHMSA-N 0 0 411.448 4.793 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006785492 569121683 /nfs/dbraw/zinc/12/16/83/569121683.db2.gz CVOJGXKHTBZOHE-JOCHJYFZSA-N 0 0 401.462 4.929 50 30 HJEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C ZINC000013143552 569211483 /nfs/dbraw/zinc/21/14/83/569211483.db2.gz RCJXRPXEAUYXLA-LYBHJNIJSA-N 0 0 422.531 4.735 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1OC(F)F)[C@@H](c1ccco1)CC(=O)O3 ZINC000524734672 569213694 /nfs/dbraw/zinc/21/36/94/569213694.db2.gz BBPDAIDAXNIQNY-FNHQQPGVSA-N 0 0 424.355 4.938 50 30 HJEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000007543785 569248610 /nfs/dbraw/zinc/24/86/10/569248610.db2.gz SXKITTDUQHUJRH-MRXNPFEDSA-N 0 0 410.315 4.774 50 30 HJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)NCc1cccc(NC(=O)C2CC2)c1 ZINC000010216819 569253458 /nfs/dbraw/zinc/25/34/58/569253458.db2.gz CEKPUMJSGMGHCW-UHFFFAOYSA-N 0 0 403.935 4.648 50 30 HJEARN CCOC(=O)Nc1ccc(NC(=O)Nc2cc(Br)ccc2C)cc1C#N ZINC000089984756 569271012 /nfs/dbraw/zinc/27/10/12/569271012.db2.gz ZKLZPPIIBDDFLJ-UHFFFAOYSA-N 0 0 417.263 4.842 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccccn1 ZINC000002265144 569282650 /nfs/dbraw/zinc/28/26/50/569282650.db2.gz CSCYNNDKOUWWJA-UHFFFAOYSA-N 0 0 413.934 4.527 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1cc(C)ccc1C ZINC000252601204 569297008 /nfs/dbraw/zinc/29/70/08/569297008.db2.gz DXTOEWJOBOWCAM-FQEVSTJZSA-N 0 0 407.539 4.758 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccccc1F ZINC000252604088 569297373 /nfs/dbraw/zinc/29/73/73/569297373.db2.gz FWCFRFRSABWJQZ-QGZVFWFLSA-N 0 0 419.909 4.768 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccccc3Cl)C(=O)N2C)cc1 ZINC000252622119 569307909 /nfs/dbraw/zinc/30/79/09/569307909.db2.gz NPEZKNJKVGFLTB-UBLAJHMLSA-N 0 0 400.887 4.751 50 30 HJEARN CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252624766 569309854 /nfs/dbraw/zinc/30/98/54/569309854.db2.gz PUPSVXMHQDOHQP-UYGYSEMNSA-N 0 0 406.385 4.668 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)cc1OCC ZINC000252627427 569310838 /nfs/dbraw/zinc/31/08/38/569310838.db2.gz RTTYEGNZNPUIQD-IBORXNHRSA-N 0 0 420.534 4.948 50 30 HJEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3ccc(Cl)cc3)N(C)C1=O)S2 ZINC000252629470 569311400 /nfs/dbraw/zinc/31/14/00/569311400.db2.gz UGRTWDNLFVIPEF-ATOJKVCKSA-N 0 0 417.943 4.953 50 30 HJEARN CCCCN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1c(C)n[nH]c1C ZINC000252629570 569311541 /nfs/dbraw/zinc/31/15/41/569311541.db2.gz UJHRTKPWIZWGID-WBBMIZNZSA-N 0 0 413.572 4.801 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 ZINC000019624875 569363372 /nfs/dbraw/zinc/36/33/72/569363372.db2.gz CYUINZOEDHVJPJ-YFBXQHAESA-N 0 0 416.521 4.785 50 30 HJEARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N ZINC000027531625 569366806 /nfs/dbraw/zinc/36/68/06/569366806.db2.gz HJCBGQWSZFYMIW-UDWIEESQSA-N 0 0 424.547 4.757 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 ZINC000000658846 569383932 /nfs/dbraw/zinc/38/39/32/569383932.db2.gz HMWDSGDYBPXVDY-INIZCTEOSA-N 0 0 403.507 4.598 50 30 HJEARN CCCCCC(C=Nn1c(=O)[nH]c2c3cc(C)ccc3[nH]c2c1=O)=Cc1ccccc1 ZINC000002365158 569388100 /nfs/dbraw/zinc/38/81/00/569388100.db2.gz IVQKEDUKRIBWSO-UIKGHELNSA-N 0 0 414.509 4.977 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@@H](c1cccnc1)CC(=O)O3 ZINC000253415174 569389022 /nfs/dbraw/zinc/38/90/22/569389022.db2.gz ZWZWGEFPMYSWHO-NAQJVLLRSA-N 0 0 423.346 4.556 50 30 HJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000009493824 569393111 /nfs/dbraw/zinc/39/31/11/569393111.db2.gz VMADAHBFMTVVGK-UHFFFAOYSA-N 0 0 423.501 4.808 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1ccccc1 ZINC000002418043 569397515 /nfs/dbraw/zinc/39/75/15/569397515.db2.gz KSPXDCQJXKRKJV-HXUWFJFHSA-N 0 0 422.488 4.959 50 30 HJEARN COc1ccc(CN(CCc2ccccn2)c2nc(C(F)(F)F)ccc2C#N)cc1 ZINC000225462390 569398973 /nfs/dbraw/zinc/39/89/73/569398973.db2.gz ZQKSEOYLBFJGST-UHFFFAOYSA-N 0 0 412.415 4.625 50 30 HJEARN COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000011867659 569399036 /nfs/dbraw/zinc/39/90/36/569399036.db2.gz RSRPWWCUNJIABL-PKNBQFBNSA-N 0 0 421.380 4.858 50 30 HJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccccc3)ccc2C1=O ZINC000012662961 569402716 /nfs/dbraw/zinc/40/27/16/569402716.db2.gz LGBHTVIPYIPEKM-MSXFZWOLSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c(OC)c1 ZINC000012862953 569404210 /nfs/dbraw/zinc/40/42/10/569404210.db2.gz SFYDDVXIEIZQTB-GRSHGNNSSA-N 0 0 408.431 4.601 50 30 biogenic HJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc1 ZINC000012860739 569404231 /nfs/dbraw/zinc/40/42/31/569404231.db2.gz ARCHMOJNGPBOPG-XKZIYDEJSA-N 0 0 414.413 4.617 50 30 biogenic HJEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O ZINC000012872492 569404347 /nfs/dbraw/zinc/40/43/47/569404347.db2.gz RSMASOBWORWVIP-QZDMBBGESA-N 0 0 420.461 4.731 50 30 biogenic HJEARN Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2ccc(C)c(Cl)c2)c1C#N ZINC000013150431 569410103 /nfs/dbraw/zinc/41/01/03/569410103.db2.gz FIZYXMZRMURVLU-UHFFFAOYSA-N 0 0 410.930 4.886 50 30 HJEARN CCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)n1 ZINC000328591316 569414965 /nfs/dbraw/zinc/41/49/65/569414965.db2.gz XDLHAXRYTHUCTR-DOMZBBRYSA-N 0 0 424.954 4.859 50 30 HJEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCCN1CCOCC1 ZINC000019816429 569430563 /nfs/dbraw/zinc/43/05/63/569430563.db2.gz DBVSJWKLRYBECZ-UHFFFAOYSA-N 0 0 407.564 4.773 50 30 HJEARN CCc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000038653244 571052486 /nfs/dbraw/zinc/05/24/86/571052486.db2.gz LGFYIBRKLPMQRQ-UHFFFAOYSA-N 0 0 402.473 4.663 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1)c1ccccc1 ZINC000008738018 571109941 /nfs/dbraw/zinc/10/99/41/571109941.db2.gz XETVIEMFFOPXLR-DEOSSOPVSA-N 0 0 422.484 4.989 50 30 HJEARN COc1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1 ZINC000008843578 571124357 /nfs/dbraw/zinc/12/43/57/571124357.db2.gz QGWPJTGLIAOONL-UHFFFAOYSA-N 0 0 409.433 4.800 50 30 HJEARN N#CCc1cccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 ZINC000040132599 571185161 /nfs/dbraw/zinc/18/51/61/571185161.db2.gz WQZDFLUOADZVNB-UHFFFAOYSA-N 0 0 406.489 4.594 50 30 HJEARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N ZINC000009137235 571229863 /nfs/dbraw/zinc/22/98/63/571229863.db2.gz HJCBGQWSZFYMIW-NDENLUEZSA-N 0 0 424.547 4.757 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1 ZINC000009302860 571246037 /nfs/dbraw/zinc/24/60/37/571246037.db2.gz LTPRLFJFCMAJFF-LBPRGKRZSA-N 0 0 419.963 4.669 50 30 HJEARN CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000009334845 571248945 /nfs/dbraw/zinc/24/89/45/571248945.db2.gz VUEYFAFZKFQHEA-ZNVYLOEZSA-N 0 0 424.526 4.928 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009375289 571252705 /nfs/dbraw/zinc/25/27/05/571252705.db2.gz XPVCBLACBINRAV-GOSISDBHSA-N 0 0 420.292 4.608 50 30 HJEARN COc1cc(NN=C(C#N)c2nc(-c3ccc(F)cc3)cs2)c(OC)cc1Cl ZINC000009404409 571255229 /nfs/dbraw/zinc/25/52/29/571255229.db2.gz XVZFVYDIXNJUSV-MYYYXRDXSA-N 0 0 416.865 4.960 50 30 HJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1ccco1 ZINC000009427890 571257867 /nfs/dbraw/zinc/25/78/67/571257867.db2.gz KFYVKQWUMHBIDI-HXUWFJFHSA-N 0 0 423.852 4.720 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009435223 571258721 /nfs/dbraw/zinc/25/87/21/571258721.db2.gz OJJYUAYGQOECKF-HXUWFJFHSA-N 0 0 423.852 4.720 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1Cl ZINC000009500104 571263311 /nfs/dbraw/zinc/26/33/11/571263311.db2.gz SWBPCPWLPWDBAL-UHFFFAOYSA-N 0 0 420.872 4.794 50 30 HJEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000009644639 571276118 /nfs/dbraw/zinc/27/61/18/571276118.db2.gz RLJJTJXOYDBHGR-IBGZPJMESA-N 0 0 424.957 4.897 50 30 HJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCc3sccc3[C@@H]2C)c1C#N ZINC000009788812 571285461 /nfs/dbraw/zinc/28/54/61/571285461.db2.gz BJVIMODKJUKKIJ-INIZCTEOSA-N 0 0 424.595 4.706 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2ccccc21 ZINC000009982940 571293542 /nfs/dbraw/zinc/29/35/42/571293542.db2.gz ATFCSHGYZCXOJP-UHFFFAOYSA-N 0 0 422.485 4.639 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2ccc3c(c2)CCC3)c1C#N ZINC000009986158 571293640 /nfs/dbraw/zinc/29/36/40/571293640.db2.gz VMKPAXVOYGDRON-UHFFFAOYSA-N 0 0 405.523 4.837 50 30 HJEARN CCCc1cc(N2CCN(c3ccc(C)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000000638129 132229580 /nfs/dbraw/zinc/22/95/80/132229580.db2.gz OAWCPCCMDSVRLY-UHFFFAOYSA-N 0 0 409.537 4.947 50 30 HJEARN Cc1ccc(C)c(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c1 ZINC000004484317 132277725 /nfs/dbraw/zinc/27/77/25/132277725.db2.gz RFJZNMRBBAUXEM-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O ZINC000034895592 518264155 /nfs/dbraw/zinc/26/41/55/518264155.db2.gz ZQPZGCOYXCQZTJ-GZTJUZNOSA-N 0 0 415.312 4.526 50 30 HJEARN c1ccc(COc2cccc(CN=Nc3ccc4nnc(-c5ccccc5)n4n3)c2)cc1 ZINC000012376554 518376410 /nfs/dbraw/zinc/37/64/10/518376410.db2.gz JJTCDPFYHSKRPM-YZSQISJMSA-N 0 0 420.476 4.816 50 30 HJEARN CC(=NOC(=O)Nc1c(C)cccc1C)c1sc2nc(C(F)(F)F)nn2c1C ZINC000001035755 518468615 /nfs/dbraw/zinc/46/86/15/518468615.db2.gz OEQBAAWKJAICES-YSURURNPSA-N 0 0 411.409 4.708 50 30 HJEARN C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3 ZINC000001250379 518624426 /nfs/dbraw/zinc/62/44/26/518624426.db2.gz MZIPSXDRSYZPNM-UHFFFAOYSA-N 0 0 407.539 4.609 50 30 HJEARN C=CCN1c2ccc(Cl)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032092096 518875664 /nfs/dbraw/zinc/87/56/64/518875664.db2.gz FTJPYMONOLCIJI-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccccc3C)cc2-c2ccccc2S1(=O)=O ZINC000033271880 518876036 /nfs/dbraw/zinc/87/60/36/518876036.db2.gz ICLKQYIAZADVRG-UHFFFAOYSA-N 0 0 404.491 4.609 50 30 HJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2cccs2)c1 ZINC000037600685 518901706 /nfs/dbraw/zinc/90/17/06/518901706.db2.gz AHKGHSVEMFXOPV-UHFFFAOYSA-N 0 0 408.498 4.579 50 30 HJEARN C=CCOc1ccc(/C=C\C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OC ZINC000050647254 519016509 /nfs/dbraw/zinc/01/65/09/519016509.db2.gz POMFIKYOYRUOGF-ZQGDAAQZSA-N 0 0 403.482 4.513 50 30 HJEARN C=CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000019594699 519043264 /nfs/dbraw/zinc/04/32/64/519043264.db2.gz VOSOPYMHXCNAQZ-FQEVSTJZSA-N 0 0 421.880 4.646 50 30 HJEARN C=CCOc1cccc2c1cc(C(=O)N1C[C@@H](C)O[C@@H](C)C1)n2Cc1cccc(F)c1 ZINC000035912915 519064280 /nfs/dbraw/zinc/06/42/80/519064280.db2.gz YSHBOPIECGLSRN-HDICACEKSA-N 0 0 422.500 4.643 50 30 HJEARN C=CCn1c(C)nnc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000009464793 519172447 /nfs/dbraw/zinc/17/24/47/519172447.db2.gz PWWAQGSKLZMQGS-UHFFFAOYSA-N 0 0 424.370 4.541 50 30 HJEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccccc1 ZINC000009327915 519186699 /nfs/dbraw/zinc/18/66/99/519186699.db2.gz YDPQMMVNXXZPPJ-UHFFFAOYSA-N 0 0 419.550 4.897 50 30 HJEARN CC(C)C[NH+](Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCO3)O2)CC(C)C ZINC000020649431 519717807 /nfs/dbraw/zinc/71/78/07/519717807.db2.gz JYCCUAQPYPPWOO-RMORIDSASA-N 0 0 423.509 4.851 50 30 HJEARN CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021721990 519734726 /nfs/dbraw/zinc/73/47/26/519734726.db2.gz PJWRYLZLNXDWAE-HSZRJFAPSA-N 0 0 409.555 4.501 50 30 HJEARN CCCCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000032828647 520228829 /nfs/dbraw/zinc/22/88/29/520228829.db2.gz GADIGZKNWYEGAB-FQEVSTJZSA-N 0 0 408.527 4.579 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccc(F)c2O)C1=O ZINC000036258212 520537228 /nfs/dbraw/zinc/53/72/28/520537228.db2.gz GFUHYYYGQHNYPU-OQLLNIDSSA-N 0 0 419.861 4.728 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036258323 520539257 /nfs/dbraw/zinc/53/92/57/520539257.db2.gz JBWMNMUNFSRXNT-GZTJUZNOSA-N 0 0 415.898 4.898 50 30 HJEARN CCN(CC)C(=S)SCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018190117 520565540 /nfs/dbraw/zinc/56/55/40/520565540.db2.gz MVWWLTSPERNMAU-UZYVYHOESA-N 0 0 402.545 4.771 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019624842 520819510 /nfs/dbraw/zinc/81/95/10/520819510.db2.gz AIDRRIXPFHDLJX-GBXCKJPGSA-N 0 0 416.521 4.642 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000001107216 520819728 /nfs/dbraw/zinc/81/97/28/520819728.db2.gz MHDJTCFDHGYWNT-LJQANCHMSA-N 0 0 418.331 4.616 50 30 HJEARN CCOc1ccc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc1 ZINC000001818679 520854911 /nfs/dbraw/zinc/85/49/11/520854911.db2.gz QGPATKOLRKELIV-WGOQTCKBSA-N 0 0 413.477 4.565 50 30 HJEARN CCOc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984113 521041054 /nfs/dbraw/zinc/04/10/54/521041054.db2.gz RAXAGAPIBHXAMB-UHFFFAOYSA-N 0 0 405.475 4.735 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccccc2)c(C)n1 ZINC000032972750 521649718 /nfs/dbraw/zinc/64/97/18/521649718.db2.gz HVUMOWWSRFQFBZ-UHFFFAOYSA-N 0 0 403.530 4.616 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Cl)Nc2cccc(C)c2)c(C)n1 ZINC000032972907 521650688 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HJEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2ccccc21 ZINC000009423206 523307922 /nfs/dbraw/zinc/30/79/22/523307922.db2.gz KVTXZDSQIWZILW-SSDVNMTOSA-N 0 0 405.450 4.608 50 30 HJEARN COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000097466949 523465839 /nfs/dbraw/zinc/46/58/39/523465839.db2.gz ADUQDWOLHVZNDF-RGCUZMLDSA-N 0 0 418.902 4.600 50 30 HJEARN COc1ccc(Br)cc1/C=N/c1ccc(I)cc1 ZINC000001054270 523491605 /nfs/dbraw/zinc/49/16/05/523491605.db2.gz SPKMBILEFNPUAP-RQZCQDPDSA-N 0 0 416.056 4.813 50 30 HJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984182 523572297 /nfs/dbraw/zinc/57/22/97/523572297.db2.gz CMLUJFBSJCFZFN-UHFFFAOYSA-N 0 0 405.475 4.653 50 30 HJEARN CC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366862 523606349 /nfs/dbraw/zinc/60/63/49/523606349.db2.gz AETFSMINIPKYHT-JCAVJTNVSA-N 0 0 401.919 4.593 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032971906 523639517 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HJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1ccco1 ZINC000102618065 524802406 /nfs/dbraw/zinc/80/24/06/524802406.db2.gz WABKWRRPWGWEBA-NHFXJNLRSA-N 0 0 423.852 4.564 50 30 HJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c(C)c1 ZINC000020575627 524914201 /nfs/dbraw/zinc/91/42/01/524914201.db2.gz YTQPZQDGKPWJPX-MOSHPQCFSA-N 0 0 424.547 4.851 50 30 HJEARN Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2cc(Cl)ccc21 ZINC000034719180 525131993 /nfs/dbraw/zinc/13/19/93/525131993.db2.gz WXQIBAFKVXDFFJ-DHSLYTQISA-N 0 0 421.880 4.648 50 30 HJEARN Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2cc(Cl)ccc21 ZINC000034719179 525132309 /nfs/dbraw/zinc/13/23/09/525132309.db2.gz WXQIBAFKVXDFFJ-OPSAWKISSA-N 0 0 421.880 4.648 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016732100 525218686 /nfs/dbraw/zinc/21/86/86/525218686.db2.gz OYTCLBFCPIYZKA-OAQYLSRUSA-N 0 0 421.424 4.514 50 30 HJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4Cl)nn32)cc1 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COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000005445769 557654370 /nfs/dbraw/zinc/65/43/70/557654370.db2.gz MKEHLFKRFVQBDH-OAQYLSRUSA-N 0 0 403.409 4.617 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)sc1C ZINC000005490366 557657212 /nfs/dbraw/zinc/65/72/12/557657212.db2.gz ZCHJNLHISTYJPV-SFHVURJKSA-N 0 0 408.454 4.682 50 30 HJEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006001911 557683903 /nfs/dbraw/zinc/68/39/03/557683903.db2.gz AURFPNKMHBPWOS-HNNXBMFYSA-N 0 0 415.946 4.736 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2 ZINC000006213554 557694482 /nfs/dbraw/zinc/69/44/82/557694482.db2.gz AFDULMMWWVNXDF-QGZVFWFLSA-N 0 0 413.518 4.612 50 30 HJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000006239881 557695740 /nfs/dbraw/zinc/69/57/40/557695740.db2.gz FOIYAXPTZCYJCX-GOSISDBHSA-N 0 0 409.555 4.958 50 30 HJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1 ZINC000002703852 557743049 /nfs/dbraw/zinc/74/30/49/557743049.db2.gz AHQCSYHWTHBRSS-JOCHJYFZSA-N 0 0 410.429 4.503 50 30 HJEARN CCCCCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC ZINC000008442481 557790011 /nfs/dbraw/zinc/79/00/11/557790011.db2.gz BADSKUXVHRFERQ-JWGURIENSA-N 0 0 422.550 4.815 50 30 HJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000008448956 557790480 /nfs/dbraw/zinc/79/04/80/557790480.db2.gz TUOHSPRYSWUNMZ-UHFFFAOYSA-N 0 0 410.426 4.523 50 30 HJEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1 ZINC000004322942 557844466 /nfs/dbraw/zinc/84/44/66/557844466.db2.gz NVRRJENQFCLPBN-UHFFFAOYSA-N 0 0 403.818 4.911 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccncc1 ZINC000019770262 558279187 /nfs/dbraw/zinc/27/91/87/558279187.db2.gz GDHMEOXTIRZQRN-GSMBIVSISA-N 0 0 416.521 4.785 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccn1 ZINC000019771371 558279917 /nfs/dbraw/zinc/27/99/17/558279917.db2.gz CYBCFJRGGJTLER-HJPURHCSSA-N 0 0 422.912 4.660 50 30 HJEARN C=CCc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O ZINC000019771418 558280002 /nfs/dbraw/zinc/28/00/02/558280002.db2.gz NQHVBQNYKMADPK-SGWCAAJKSA-N 0 0 411.549 4.862 50 30 HJEARN O=[N+]([O-])c1ccc(OC(F)F)c(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000019893712 558303443 /nfs/dbraw/zinc/30/34/43/558303443.db2.gz JRJSXAFODFUDDY-QPSGOUHRSA-N 0 0 420.250 4.569 50 30 HJEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=N)c1c(Cl)cccc1Cl ZINC000012369574 558389144 /nfs/dbraw/zinc/38/91/44/558389144.db2.gz ANMMCPAPKUWFEG-MRVPVSSYSA-N 0 0 422.095 4.931 50 30 HJEARN C[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)Nc1ccccc1C#N ZINC000021120410 558431429 /nfs/dbraw/zinc/43/14/29/558431429.db2.gz RSCRGBOYFKLALY-INIZCTEOSA-N 0 0 402.523 4.742 50 30 HJEARN CCOc1cc(C#N)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1OCC ZINC000004452413 558588752 /nfs/dbraw/zinc/58/87/52/558588752.db2.gz MCUOMRHLJBIWFO-CQSZACIVSA-N 0 0 402.878 4.724 50 30 HJEARN COc1ccc(CN=Nc2ncnc3scc(-c4ccccc4)c32)c(OC)c1OC ZINC000013810717 558595533 /nfs/dbraw/zinc/59/55/33/558595533.db2.gz FSINQLXVGSGZAX-OPEKNORGSA-N 0 0 420.494 4.830 50 30 HJEARN Cc1cc(/N=C2\SCC(=O)N2CCc2ccccc2)nn1Cc1ccc(Cl)cc1 ZINC000013960892 558608829 /nfs/dbraw/zinc/60/88/29/558608829.db2.gz SKFSLBAMURVPLU-GYHWCHFESA-N 0 0 424.957 4.699 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1ccccc1F ZINC000004519837 558638364 /nfs/dbraw/zinc/63/83/64/558638364.db2.gz ZSTSFBPGABFSEZ-UHFFFAOYSA-N 0 0 414.531 4.723 50 30 HJEARN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(O)c2)C2=C1CC(C)(C)CC2=O ZINC000004535191 558655198 /nfs/dbraw/zinc/65/51/98/558655198.db2.gz GKWVBDTXSLLDOP-UHFFFAOYSA-N 0 0 423.553 4.724 50 30 HJEARN N#CCOc1ccccc1/C=C1/S/C(=N/c2cccc(Cl)c2Cl)NC1=O ZINC000004544548 558664453 /nfs/dbraw/zinc/66/44/53/558664453.db2.gz KORHVEKCQZOOAX-XNTDXEJSSA-N 0 0 404.278 4.787 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCC)cc2)C1=O ZINC000004561990 558732468 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0 407.539 4.758 50 30 HJEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1cccc(Cl)c1 ZINC000017145939 558823848 /nfs/dbraw/zinc/82/38/48/558823848.db2.gz OUXNMGGVQYRTRR-CLCOLTQESA-N 0 0 400.825 4.938 50 30 HJEARN CCOC(=O)C(=NNc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(F)cc1 ZINC000017721657 558827775 /nfs/dbraw/zinc/82/77/75/558827775.db2.gz ZRCPQEHQMQIZCX-UHFFFAOYSA-N 0 0 404.656 4.996 50 30 HJEARN CC/N=C1/S/C(=C/c2ccc(-c3ccc(C(=O)OC(C)C)cc3)o2)C(=O)N1CC ZINC000004649359 558865868 /nfs/dbraw/zinc/86/58/68/558865868.db2.gz LAGSSNVALJKICQ-PIJRJAKLSA-N 0 0 412.511 4.824 50 30 HJEARN O=C(OCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003162345 558888145 /nfs/dbraw/zinc/88/81/45/558888145.db2.gz MMSYSACVBOQXCA-UHFFFAOYSA-N 0 0 417.261 4.841 50 30 HJEARN CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3F)s2)cc1 ZINC000058407605 558924817 /nfs/dbraw/zinc/92/48/17/558924817.db2.gz KVRXBBWBQWRZRQ-ZRDIBKRKSA-N 0 0 401.484 4.822 50 30 HJEARN COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN3CCC[C@@H](C#N)C3)cc12 ZINC000072426808 558978922 /nfs/dbraw/zinc/97/89/22/558978922.db2.gz HDEREYSEQPPXPN-SFHVURJKSA-N 0 0 401.510 4.963 50 30 HJEARN CCCCCCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949513 558983877 /nfs/dbraw/zinc/98/38/77/558983877.db2.gz WURKIWLXVCMWMZ-UHFFFAOYSA-N 0 0 408.612 4.702 50 30 HJEARN CCOc1cc(/C=C\C(=O)OCc2cn3ccccc3c2C#N)cc(Cl)c1OC ZINC000098003448 559016518 /nfs/dbraw/zinc/01/65/18/559016518.db2.gz ZWTJPYJSYDNBPY-FPLPWBNLSA-N 0 0 410.857 4.628 50 30 HJEARN Cc1ccc(-c2nnc(COc3cccc(NC(=O)c4cccc(C#N)c4)c3)o2)cc1 ZINC000033307304 559052130 /nfs/dbraw/zinc/05/21/30/559052130.db2.gz GRCAUDBDPPQTKA-UHFFFAOYSA-N 0 0 410.433 4.748 50 30 HJEARN CCCc1nc2sc(C(=O)OCC)c(/N=C/OCC)c2c2c1COC(C)(C)C2 ZINC000004785435 559063498 /nfs/dbraw/zinc/06/34/98/559063498.db2.gz UDBGDHISESHAJR-WSDLNYQXSA-N 0 0 404.532 4.973 50 30 HJEARN Oc1ccc(Br)cc1/C=N/c1ccc(I)cc1 ZINC000096068552 559094358 /nfs/dbraw/zinc/09/43/58/559094358.db2.gz YMIROWRIICBWFR-LZYBPNLTSA-N 0 0 402.029 4.510 50 30 HJEARN C=CC[C@H](c1ccc([N+](=O)[O-])cc1Br)S(=O)(=O)c1ccc(C)cc1 ZINC000223209006 559111482 /nfs/dbraw/zinc/11/14/82/559111482.db2.gz PUZZYWHBSPHAOT-QGZVFWFLSA-N 0 0 410.289 4.757 50 30 HJEARN COc1cccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)c1 ZINC000011614594 559114107 /nfs/dbraw/zinc/11/41/07/559114107.db2.gz ZVKDDJIEKIZYOY-UHFFFAOYSA-N 0 0 412.367 4.909 50 30 HJEARN COc1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)c(OC)c1OC ZINC000004818408 559115941 /nfs/dbraw/zinc/11/59/41/559115941.db2.gz RGIGOBVNAQFZLT-IBGZPJMESA-N 0 0 417.461 4.589 50 30 HJEARN COc1ccc(C2=NN([C@H](C#N)c3ccc(O)c(OC)c3)[C@H](c3ccccc3)C2)cc1 ZINC000102960387 559153924 /nfs/dbraw/zinc/15/39/24/559153924.db2.gz LXHJXMMJSVZGTP-XZOQPEGZSA-N 0 0 413.477 4.825 50 30 HJEARN Cc1cccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 ZINC000103321573 559155336 /nfs/dbraw/zinc/15/53/36/559155336.db2.gz MBCFJODJZRCWMS-QLYXXIJNSA-N 0 0 420.465 4.504 50 30 HJEARN CCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc21)=C1C(=O)CCCC1=O ZINC000100140278 559163749 /nfs/dbraw/zinc/16/37/49/559163749.db2.gz MWKXOXOLSIYCGM-UHFFFAOYSA-N 0 0 422.447 4.883 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O ZINC000004910365 559202094 /nfs/dbraw/zinc/20/20/94/559202094.db2.gz SKMOZYOMFORMRC-HXUWFJFHSA-N 0 0 403.526 4.624 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2cccc(C)c2C)CC1=O ZINC000004910342 559202099 /nfs/dbraw/zinc/20/20/99/559202099.db2.gz ZSYDQYQYSSVOJK-HXUWFJFHSA-N 0 0 403.526 4.624 50 30 HJEARN Cc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(C)c1 ZINC000005129635 559249247 /nfs/dbraw/zinc/24/92/47/559249247.db2.gz QQYVBBXBTXHKJW-LFVJCYFKSA-N 0 0 401.518 4.668 50 30 HJEARN C[C@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C#N)CCCC5)no3)ccc2O1 ZINC000011914778 559267624 /nfs/dbraw/zinc/26/76/24/559267624.db2.gz ZRFPTQSWEYXVAA-LBPRGKRZSA-N 0 0 405.479 4.729 50 30 HJEARN Cc1ccccc1/N=C1/c2cc(Br)ccc2N(CN2CCCCC2)C1=O ZINC000005202370 560537518 /nfs/dbraw/zinc/53/75/18/560537518.db2.gz XKOGEKUNUFPJSG-ATJXCDBQSA-N 0 0 412.331 4.668 50 30 HJEARN CO/N=C1\C[C@@H](c2ccccc2)Cc2nnc(-c3ccc(Br)cc3)cc21 ZINC000005209416 560538815 /nfs/dbraw/zinc/53/88/15/560538815.db2.gz PQCCKPMEMGFPED-WDGPBFJASA-N 0 0 408.299 4.987 50 30 HJEARN Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(Cl)c2C)NC2CCCC2)n1 ZINC000005274183 560561217 /nfs/dbraw/zinc/56/12/17/560561217.db2.gz CKSVRKSAZJPIOP-UHFFFAOYSA-N 0 0 416.982 4.752 50 30 HJEARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)C=C1NCCc2cc3c(cc21)OCCCO3 ZINC000005428321 560585944 /nfs/dbraw/zinc/58/59/44/560585944.db2.gz RSPCGHCVRKADGB-VULIGXMUSA-N 0 0 421.537 4.669 50 30 HJEARN CCOc1ccc(-n2c3ccccc3nc2SCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000002622659 560586071 /nfs/dbraw/zinc/58/60/71/560586071.db2.gz QRMHRADKEJTOII-QHCPKHFHSA-N 0 0 422.554 4.571 50 30 HJEARN Cn1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)c2ccccc21 ZINC000005478680 560595445 /nfs/dbraw/zinc/59/54/45/560595445.db2.gz PEGQCINJGMQNPU-MFOYZWKCSA-N 0 0 412.312 4.832 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccccc1Cl ZINC000005500040 560598372 /nfs/dbraw/zinc/59/83/72/560598372.db2.gz BQJSMKDQUPHKBY-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000017354341 560709710 /nfs/dbraw/zinc/70/97/10/560709710.db2.gz DSRXYARUPYUHQG-UHFFFAOYSA-N 0 0 416.502 4.902 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccc(Cl)cc3)C12 ZINC000018198666 560783628 /nfs/dbraw/zinc/78/36/28/560783628.db2.gz WYNNAEBLORYINN-LJQANCHMSA-N 0 0 423.929 4.641 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018203050 560783835 /nfs/dbraw/zinc/78/38/35/560783835.db2.gz FPTKWIRNNHHAPI-FQEVSTJZSA-N 0 0 418.380 4.517 50 30 HJEARN CCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1c(F)cccc1Cl ZINC000101284470 560790525 /nfs/dbraw/zinc/79/05/25/560790525.db2.gz VKOYFPOUMOSNIK-GOSISDBHSA-N 0 0 421.904 4.658 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000102540255 560814283 /nfs/dbraw/zinc/81/42/83/560814283.db2.gz XZSGDJRUOGHCJY-WOOAAIBNSA-N 0 0 422.481 4.834 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102601984 560817750 /nfs/dbraw/zinc/81/77/50/560817750.db2.gz ITUNQFROUGPCTJ-JBCNATCCSA-N 0 0 414.417 4.530 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102624437 560818411 /nfs/dbraw/zinc/81/84/11/560818411.db2.gz FMWCPTVQNLFUGV-NHFXJNLRSA-N 0 0 423.852 4.564 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102723873 560821556 /nfs/dbraw/zinc/82/15/56/560821556.db2.gz IXBTVVYFIXFCKZ-MRJHHRETSA-N 0 0 416.477 4.907 50 30 HJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Cl)c1 ZINC000102798559 560828086 /nfs/dbraw/zinc/82/80/86/560828086.db2.gz BBMBNWZEFDTSRW-JBCNATCCSA-N 0 0 419.864 4.975 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102801608 560828583 /nfs/dbraw/zinc/82/85/83/560828583.db2.gz KLDSMTVWVMGSQO-NHFXJNLRSA-N 0 0 408.454 4.597 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C)cc2)no1 ZINC000102802808 560828809 /nfs/dbraw/zinc/82/88/09/560828809.db2.gz RXGDJSSIZCZDSC-JBCNATCCSA-N 0 0 414.417 4.664 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802586 560828908 /nfs/dbraw/zinc/82/89/08/560828908.db2.gz WFPUONNYJFGTTG-JBCNATCCSA-N 0 0 414.417 4.530 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102863284 560832349 /nfs/dbraw/zinc/83/23/49/560832349.db2.gz CIQSHFRUCKOSCU-NHFXJNLRSA-N 0 0 407.853 4.863 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000102878270 560833411 /nfs/dbraw/zinc/83/34/11/560833411.db2.gz JWBLHVUGCHVSGA-JBCNATCCSA-N 0 0 405.400 4.900 50 30 HJEARN Cc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 ZINC000044858706 560897526 /nfs/dbraw/zinc/89/75/26/560897526.db2.gz ONIOIEAROHLTHI-QFIPXVFZSA-N 0 0 416.456 4.605 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(F)cc2)cc1 ZINC000044858789 560897554 /nfs/dbraw/zinc/89/75/54/560897554.db2.gz KHVREVXOKUYYJG-QFIPXVFZSA-N 0 0 416.456 4.605 50 30 HJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Cl)cc1 ZINC000044859248 560897615 /nfs/dbraw/zinc/89/76/15/560897615.db2.gz IDQOYHDFJTXKMQ-OAQYLSRUSA-N 0 0 418.884 4.811 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1OC ZINC000604404973 568492543 /nfs/dbraw/zinc/49/25/43/568492543.db2.gz NBCUCTBPQIYQFM-PFHZTYADSA-N 0 0 408.450 4.759 50 30 biogenic HJEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@]1(Cc2ccco2)CCC(=O)N1 ZINC000014975462 568505488 /nfs/dbraw/zinc/50/54/88/568505488.db2.gz AZLDERKXMKPQKL-JJTGBXKASA-N 0 0 418.537 4.726 50 30 HJEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccc(F)cc3)S2(=O)=O)c1 ZINC000020132779 568589873 /nfs/dbraw/zinc/58/98/73/568589873.db2.gz AAUPQFUMXKGDFU-HYARGMPZSA-N 0 0 422.481 4.620 50 30 HJEARN CCc1ccc(-c2noc(CCC(=O)Nc3ccccc3SCCC#N)n2)cc1 ZINC000095953494 568668147 /nfs/dbraw/zinc/66/81/47/568668147.db2.gz PHPJJNWKZBZAKG-UHFFFAOYSA-N 0 0 406.511 4.876 50 30 HJEARN N#Cc1c(SCC(=O)N2CCCCC2)nc(-c2ccccc2)cc1C(F)(F)F ZINC000000868683 568713362 /nfs/dbraw/zinc/71/33/62/568713362.db2.gz MCYBHWSNIKXCQR-UHFFFAOYSA-N 0 0 405.445 4.744 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1 ZINC000005800499 568735447 /nfs/dbraw/zinc/73/54/47/568735447.db2.gz DMWNBZWRWIQUGQ-JOCHJYFZSA-N 0 0 410.429 4.919 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1OC ZINC000000968844 568758238 /nfs/dbraw/zinc/75/82/38/568758238.db2.gz GHIBZBZMFKFSLR-UHFFFAOYSA-N 0 0 419.506 4.677 50 30 HJEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)cc1 ZINC000000999022 568759976 /nfs/dbraw/zinc/75/99/76/568759976.db2.gz FITXCLRWDSMQLY-XJKSGUPXSA-N 0 0 417.416 4.729 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)c2c(C)onc2-c2ccccc2)c(C#N)c1C ZINC000000998326 568759984 /nfs/dbraw/zinc/75/99/84/568759984.db2.gz BQMXHRUTUWFVMZ-UHFFFAOYSA-N 0 0 422.510 4.626 50 30 HJEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)cc1 ZINC000000999019 568759996 /nfs/dbraw/zinc/75/99/96/568759996.db2.gz FITXCLRWDSMQLY-CJNGLKHVSA-N 0 0 417.416 4.729 50 30 HJEARN COCc1cc(C)nc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C#N ZINC000000983431 568760530 /nfs/dbraw/zinc/76/05/30/568760530.db2.gz ZNVUHZPTPVTVPO-UHFFFAOYSA-N 0 0 424.551 4.571 50 30 HJEARN CCCCc1ccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1 ZINC000002484188 568775043 /nfs/dbraw/zinc/77/50/43/568775043.db2.gz DLMQWKHLOGKARA-QGZVFWFLSA-N 0 0 421.566 4.833 50 30 HJEARN C=CCOc1cccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 ZINC000002502565 568777273 /nfs/dbraw/zinc/77/72/73/568777273.db2.gz MOADIYIJDKOEPI-HSZRJFAPSA-N 0 0 406.507 4.567 50 30 HJEARN COc1ccc2c(C)cc(SCC(=O)N(CCC#N)c3ccc(C)cc3)nc2c1 ZINC000002625984 568789233 /nfs/dbraw/zinc/78/92/33/568789233.db2.gz LVVKOSJCBCFGMC-UHFFFAOYSA-N 0 0 405.523 4.899 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000001193748 568823077 /nfs/dbraw/zinc/82/30/77/568823077.db2.gz SUGXPVRHFGJIMW-OAQYLSRUSA-N 0 0 424.497 4.685 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(Br)c2)NC(=O)N1 ZINC000005864085 568826675 /nfs/dbraw/zinc/82/66/75/568826675.db2.gz ASRZMFITXXJFBI-INIZCTEOSA-N 0 0 405.679 4.613 50 30 HJEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923724 568829864 /nfs/dbraw/zinc/82/98/64/568829864.db2.gz GAGJHYDRNORHEY-MRXNPFEDSA-N 0 0 415.584 4.843 50 30 HJEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005967409 568832857 /nfs/dbraw/zinc/83/28/57/568832857.db2.gz VTNDLSVTEMZDPV-RGVUVNHFSA-N 0 0 407.249 4.940 50 30 HJEARN N#CCCN(C(=O)COC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1F ZINC000005976213 568833397 /nfs/dbraw/zinc/83/33/97/568833397.db2.gz GCKPWBCKIQZNBM-UHFFFAOYSA-N 0 0 418.424 4.722 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(Br)c1 ZINC000057478224 568839819 /nfs/dbraw/zinc/83/98/19/568839819.db2.gz FRTXRBNBZAAFSQ-SFHVURJKSA-N 0 0 424.294 4.581 50 30 HJEARN C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1-c1cccc(C)c1 ZINC000012551067 568853145 /nfs/dbraw/zinc/85/31/45/568853145.db2.gz KVCZSMGIJDUYBT-UHFFFAOYSA-N 0 0 423.929 4.622 50 30 HJEARN C#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1 ZINC000012606932 568871368 /nfs/dbraw/zinc/87/13/68/568871368.db2.gz DZAFOICBQALYFR-OAQYLSRUSA-N 0 0 403.869 4.704 50 30 HJEARN CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O ZINC000263585474 568878570 /nfs/dbraw/zinc/87/85/70/568878570.db2.gz JBYMPRFRIVNVMN-UWOKGBPVSA-N 0 0 406.434 4.513 50 30 biogenic HJEARN CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1cccc(C)c1 ZINC000003350729 568885692 /nfs/dbraw/zinc/88/56/92/568885692.db2.gz WRYFLZPHFPXMIW-UHFFFAOYSA-N 0 0 419.554 4.621 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000005446127 568907008 /nfs/dbraw/zinc/90/70/08/568907008.db2.gz FFBMCFFWPVTHHK-FQEVSTJZSA-N 0 0 404.853 4.826 50 30 HJEARN N#Cc1c2nc(-c3cccc(C(F)(F)F)c3)nn2ccc1-c1ccc2c(c1)OCO2 ZINC000004050909 568936347 /nfs/dbraw/zinc/93/63/47/568936347.db2.gz LIKRIKQJJXXGBU-UHFFFAOYSA-N 0 0 408.339 4.682 50 30 HJEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000004170998 568948203 /nfs/dbraw/zinc/94/82/03/568948203.db2.gz HDHKHXPFXONLTH-NRFANRHFSA-N 0 0 419.502 4.578 50 30 HJEARN CCOC(=O)CO/N=C(/C)c1cc(-c2ccc(OC)cc2)n(-c2ccc(F)cc2)c1C ZINC000004213237 568952024 /nfs/dbraw/zinc/95/20/24/568952024.db2.gz IKIBMKVDLOHBMS-QQXSKIMKSA-N 0 0 424.472 4.904 50 30 HJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc4ccccc4c3)sc2C1 ZINC000004280354 568958688 /nfs/dbraw/zinc/95/86/88/568958688.db2.gz GKJQBXDDZHWBRM-UHFFFAOYSA-N 0 0 405.479 4.540 50 30 HJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1OC ZINC000004944152 568964598 /nfs/dbraw/zinc/96/45/98/568964598.db2.gz QYPYLMCYFBXWMH-INIZCTEOSA-N 0 0 409.873 4.778 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 ZINC000008000753 568967563 /nfs/dbraw/zinc/96/75/63/568967563.db2.gz CWILRIWVZAKYJQ-HXUWFJFHSA-N 0 0 413.955 4.921 50 30 HJEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(N(C)C)cc3)cc2)cc1 ZINC000008048303 568970637 /nfs/dbraw/zinc/97/06/37/568970637.db2.gz IWZFENLTAXHUDN-CAOOACKPSA-N 0 0 420.534 4.758 50 30 HJEARN O=C(COc1ccc(Cl)cc1)Nc1n[nH]c(-c2ccccc2Br)n1 ZINC000008115315 568974352 /nfs/dbraw/zinc/97/43/52/568974352.db2.gz ROOIQVSXVSMDFE-UHFFFAOYSA-N 0 0 407.655 4.555 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccncc1 ZINC000009235105 568986286 /nfs/dbraw/zinc/98/62/86/568986286.db2.gz YTIPRJUFNBVQHO-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN C[C@@H](Sc1ncnc2ccccc21)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008313088 568989238 /nfs/dbraw/zinc/98/92/38/568989238.db2.gz ZOFLODISLSFTGG-CYBMUJFWSA-N 0 0 408.552 4.951 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000001465793 568990661 /nfs/dbraw/zinc/99/06/61/568990661.db2.gz ATYWPZMPEQTTTP-HSZRJFAPSA-N 0 0 421.468 4.546 50 30 HJEARN C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1-c1ccccc1OC ZINC000006076900 568992838 /nfs/dbraw/zinc/99/28/38/568992838.db2.gz SUHAGWFNZNDQJZ-UHFFFAOYSA-N 0 0 424.570 4.943 50 30 HJEARN C=C(C)Cn1nc(SCCC)n2c1nc1c(c2=O)[C@](C)(CC)Cc2ccccc2-1 ZINC000015839396 569005102 /nfs/dbraw/zinc/00/51/02/569005102.db2.gz NGRCRLSZGKHVGL-HSZRJFAPSA-N 0 0 408.571 4.860 50 30 HJEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccncc1 ZINC000016788662 569005408 /nfs/dbraw/zinc/00/54/08/569005408.db2.gz RCJCCQGULYVEQV-UHFFFAOYSA-N 0 0 413.934 4.609 50 30 HJEARN C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)C(C)(C)C ZINC000000634840 569005851 /nfs/dbraw/zinc/00/58/51/569005851.db2.gz ONJDOKQPWDVVFF-UHFFFAOYSA-N 0 0 424.364 4.513 50 30 HJEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1cccs1)sc1c2CCCC1 ZINC000000628677 569005918 /nfs/dbraw/zinc/00/59/18/569005918.db2.gz RWLFHYOQVKSGQM-UHFFFAOYSA-N 0 0 402.566 4.559 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccccc1F ZINC000001058101 569006290 /nfs/dbraw/zinc/00/62/90/569006290.db2.gz ZKDZXPCKRNKAHL-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)C1=O ZINC000001140484 569006376 /nfs/dbraw/zinc/00/63/76/569006376.db2.gz YFXPKKWRGFHPNX-RCCKNPSSSA-N 0 0 407.539 4.610 50 30 HJEARN C=CCSc1nnc2n1c1c(c(=O)n2CC)C2(CCCCC2)Cc2ccccc2-1 ZINC000002296770 569007076 /nfs/dbraw/zinc/00/70/76/569007076.db2.gz JEFZCYXNRJZCPV-UHFFFAOYSA-N 0 0 406.555 4.614 50 30 biogenic HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccncc1 ZINC000002397545 569007198 /nfs/dbraw/zinc/00/71/98/569007198.db2.gz RRRRXEWOXQJGPH-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN CNc1nc(N=NCc2ccccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136084 569014224 /nfs/dbraw/zinc/01/42/24/569014224.db2.gz HUBCUUCNDUZBBJ-YSURURNPSA-N 0 0 421.814 4.775 50 30 HJEARN CC(=O)N[C@H](C)c1ccc(C2=NN/C(=N\c3cccc(Cl)c3C)SC2)cc1 ZINC000013007074 569049716 /nfs/dbraw/zinc/04/97/16/569049716.db2.gz XGNAKOBDVJVJBP-CYBMUJFWSA-N 0 0 400.935 4.574 50 30 HJEARN CN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)SC1=Nc1ccccc1 ZINC000252616185 569051281 /nfs/dbraw/zinc/05/12/81/569051281.db2.gz JYMITLKPPAZLAF-HNNXBMFYSA-N 0 0 408.310 4.584 50 30 HJEARN C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@](C)(CC)C3 ZINC000001835431 569056368 /nfs/dbraw/zinc/05/63/68/569056368.db2.gz JNZNZRMZWFLBHH-HSZRJFAPSA-N 0 0 407.539 4.609 50 30 HJEARN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257350237 569059099 /nfs/dbraw/zinc/05/90/99/569059099.db2.gz VUQQWUYFYNKCKW-UQYCYWIUSA-N 0 0 400.559 4.896 50 30 HJEARN Cc1ccc(C)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000064473706 569063816 /nfs/dbraw/zinc/06/38/16/569063816.db2.gz SNQJBAIHUIIPCK-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN C=CCN(C(=O)CSC(=S)OCC)c1nc(-c2c[nH]c3ccccc32)cs1 ZINC000006535925 569064319 /nfs/dbraw/zinc/06/43/19/569064319.db2.gz YYFCNPZSWOGCCL-UHFFFAOYSA-N 0 0 417.581 4.865 50 30 HJEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(Nc2ccccc2)n1 ZINC000006586950 569067769 /nfs/dbraw/zinc/06/77/69/569067769.db2.gz FIFFLWNFCMEIPF-UHFFFAOYSA-N 0 0 411.490 4.976 50 30 HJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 ZINC000006589526 569068078 /nfs/dbraw/zinc/06/80/78/569068078.db2.gz OISUSPBSPDFAIT-SFTDATJTSA-N 0 0 422.529 4.799 50 30 HJEARN CCC[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000006599536 569069252 /nfs/dbraw/zinc/06/92/52/569069252.db2.gz HOLRDCJYLRPMKW-QLJPJBMISA-N 0 0 410.827 4.999 50 30 HJEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1cc(-c2cccnc2)nc2ccccc21 ZINC000006648217 569080749 /nfs/dbraw/zinc/08/07/49/569080749.db2.gz KKJSLVZYOPJFAN-IBGZPJMESA-N 0 0 403.445 4.674 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006785549 569121656 /nfs/dbraw/zinc/12/16/56/569121656.db2.gz CVOJGXKHTBZOHE-QFIPXVFZSA-N 0 0 401.462 4.929 50 30 HJEARN C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 ZINC000006788792 569123133 /nfs/dbraw/zinc/12/31/33/569123133.db2.gz VVILRDXKCLOJAA-UHFFFAOYSA-N 0 0 410.495 4.669 50 30 HJEARN N#Cc1c2c(sc1NC(=O)Cn1c3ccccc3nc1C(F)(F)F)CCCCC2 ZINC000036740914 569225868 /nfs/dbraw/zinc/22/58/68/569225868.db2.gz REDNMANJKGQENL-UHFFFAOYSA-N 0 0 418.444 4.896 50 30 HJEARN N#Cc1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009881756 569251209 /nfs/dbraw/zinc/25/12/09/569251209.db2.gz ZAUNOLKHUZWYCL-UHFFFAOYSA-N 0 0 407.518 4.556 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)sc1C ZINC000017123995 569275237 /nfs/dbraw/zinc/27/52/37/569275237.db2.gz FAANGRNSSNMDEV-IBGZPJMESA-N 0 0 404.491 4.851 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1 ZINC000002397704 569282758 /nfs/dbraw/zinc/28/27/58/569282758.db2.gz GCJJZKWNJWDPJH-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN N#CCn1c(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O ZINC000252444080 569285997 /nfs/dbraw/zinc/28/59/97/569285997.db2.gz BKOOOXRYZWWMHD-MJGOQNOKSA-N 0 0 418.566 4.661 50 30 HJEARN O=C(/C(=C\c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000252523254 569292524 /nfs/dbraw/zinc/29/25/24/569292524.db2.gz CETFHQKFRPZXNS-SFQUDFHCSA-N 0 0 417.826 4.539 50 30 HJEARN Cc1cc(C=NNc2ccccc2)c2c(c1)C=C[C@]1(Oc3ccccc3C(=O)N1C)O2 ZINC000252596014 569296397 /nfs/dbraw/zinc/29/63/97/569296397.db2.gz CFMDDWSPDKEUSB-VWLOTQADSA-N 0 0 411.461 4.665 50 30 HJEARN Cc1cccc(N=Cc2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c1 ZINC000252602468 569297111 /nfs/dbraw/zinc/29/71/11/569297111.db2.gz FIWHZCOJCJVYBO-UHFFFAOYSA-N 0 0 405.366 4.781 50 30 HJEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc(C(F)(F)F)c2)c1 ZINC000252613944 569301025 /nfs/dbraw/zinc/30/10/25/569301025.db2.gz JFHOULVMYVEGCX-UHFFFAOYSA-N 0 0 413.363 4.530 50 30 HJEARN CC(=O)Nc1ccc(N=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000252620542 569304302 /nfs/dbraw/zinc/30/43/02/569304302.db2.gz MGDNTUXMEWCXCZ-UHFFFAOYSA-N 0 0 403.394 4.523 50 30 HJEARN CCn1c2ccccc2c2cc(C=NN3CCN(c4ccccc4OC)CC3)ccc21 ZINC000252627081 569310708 /nfs/dbraw/zinc/31/07/08/569310708.db2.gz RLPONQQZNACPCC-UHFFFAOYSA-N 0 0 412.537 4.979 50 30 HJEARN O=c1c2c(-c3cccs3)csc2ncn1N=Cc1ccc(OC(F)F)cc1 ZINC000252640213 569317762 /nfs/dbraw/zinc/31/77/62/569317762.db2.gz YRKJRQGPMARELO-UHFFFAOYSA-N 0 0 403.435 4.670 50 30 HJEARN CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)SC1=Nc1ccccc1C ZINC000253618383 569383221 /nfs/dbraw/zinc/38/32/21/569383221.db2.gz NRZZXMMYCZSCFR-GOSISDBHSA-N 0 0 417.481 4.644 50 30 HJEARN CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C ZINC000253622648 569383234 /nfs/dbraw/zinc/38/32/34/569383234.db2.gz UWFYSQMTEOIJJG-LNXCOMLESA-N 0 0 416.945 4.608 50 30 HJEARN CCc1c(C#N)c(SCC(=O)Nc2cccc(C)c2)nc2c1C(=O)CC(C)(C)C2 ZINC000000630266 569383875 /nfs/dbraw/zinc/38/38/75/569383875.db2.gz WKAMMTRCOCDHQY-UHFFFAOYSA-N 0 0 407.539 4.710 50 30 HJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(C)ccc3OC)n2)c1 ZINC000000662148 569383901 /nfs/dbraw/zinc/38/39/01/569383901.db2.gz VLSYXJSLVYFXOI-UHFFFAOYSA-N 0 0 419.506 4.677 50 30 HJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)c1 ZINC000000662186 569384040 /nfs/dbraw/zinc/38/40/40/569384040.db2.gz KLXFGKHDCVNWHU-UHFFFAOYSA-N 0 0 417.490 4.562 50 30 HJEARN N#Cc1ccc(OCC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)c(Cl)c1 ZINC000007858025 569389155 /nfs/dbraw/zinc/38/91/55/569389155.db2.gz HGZYLWVBRINRPP-FQEVSTJZSA-N 0 0 400.862 4.697 50 30 HJEARN Cc1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 ZINC000027793522 569395278 /nfs/dbraw/zinc/39/52/78/569395278.db2.gz PNZNJXHZMBIXBM-OAQYLSRUSA-N 0 0 422.916 4.661 50 30 HJEARN C[C@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 ZINC000328590776 569415039 /nfs/dbraw/zinc/41/50/39/569415039.db2.gz YETAEDSYZIPMMS-UWJYYQICSA-N 0 0 402.450 4.952 50 30 HJEARN O=S(=O)(O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000078953574 569422088 /nfs/dbraw/zinc/42/20/88/569422088.db2.gz DYUOUZACFVDUCP-CYBMUJFWSA-N 0 0 402.287 4.853 50 30 HJEARN O=C(Cc1coc(-c2ccc(Cl)cc2)n1)NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000078992259 569423026 /nfs/dbraw/zinc/42/30/26/569423026.db2.gz VNKTUTDQVDCAOW-UHFFFAOYSA-N 0 0 418.802 4.724 50 30 HJEARN CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(c3ccccc3)CC2)n1 ZINC000019820564 569430714 /nfs/dbraw/zinc/43/07/14/569430714.db2.gz YBDCLPDYWCMSEO-UHFFFAOYSA-N 0 0 421.957 4.717 50 30 HJEARN CCOc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccccc1 ZINC000008921842 571158318 /nfs/dbraw/zinc/15/83/18/571158318.db2.gz VMWCGVJNBXKRIB-SRZZPIQSSA-N 0 0 417.332 4.614 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3ccccc3s2)c1C#N ZINC000008944284 571170612 /nfs/dbraw/zinc/17/06/12/571170612.db2.gz YJMYADMRYRXRPL-UHFFFAOYSA-N 0 0 422.535 4.958 50 30 HJEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4ccc(Cl)cc4)nn3cnc1O2 ZINC000008971409 571197218 /nfs/dbraw/zinc/19/72/18/571197218.db2.gz FNZIRWHCJCEHBH-SFHVURJKSA-N 0 0 418.840 4.569 50 30 HJEARN Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000245239647 571219761 /nfs/dbraw/zinc/21/97/61/571219761.db2.gz LLACSJNGOUDMMQ-HDFUXDFGSA-N 0 0 408.586 4.923 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000009158778 571232115 /nfs/dbraw/zinc/23/21/15/571232115.db2.gz XXEAHEQUZSYJFF-MTJSOVHGSA-N 0 0 420.392 4.678 50 30 HJEARN CN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)SC1=S ZINC000009236616 571240236 /nfs/dbraw/zinc/24/02/36/571240236.db2.gz ZFLKEEPEHIWUCY-RQZCQDPDSA-N 0 0 400.912 4.622 50 30 HJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009272436 571244466 /nfs/dbraw/zinc/24/44/66/571244466.db2.gz SXKIAWCZRRRSFP-FQEVSTJZSA-N 0 0 423.852 4.720 50 30 HJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1cccs1 ZINC000009420500 571257024 /nfs/dbraw/zinc/25/70/24/571257024.db2.gz JZPAZYAZOCUULG-WQRHYEAKSA-N 0 0 418.879 4.785 50 30 HJEARN C=CCn1cnc2c(sc3nc(-c4ccccc4)c4c(c32)CC(C)(C)OC4)c1=O ZINC000009423756 571257623 /nfs/dbraw/zinc/25/76/23/571257623.db2.gz SWKVITMQNIHQIS-UHFFFAOYSA-N 0 0 403.507 4.711 50 30 HJEARN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)c(Br)s2)c1 ZINC000004475433 571308218 /nfs/dbraw/zinc/30/82/18/571308218.db2.gz LVCUCFREZAZKGP-VCHYOVAHSA-N 0 0 403.261 4.927 50 30 HJEARN CCOc1cc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O ZINC000013656186 571308830 /nfs/dbraw/zinc/30/88/30/571308830.db2.gz FMMCMMLVNWOFPC-WSDLNYQXSA-N 0 0 410.499 4.627 50 30 HJEARN N#Cc1ccsc1NC=C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21 ZINC000008179016 132328319 /nfs/dbraw/zinc/32/83/19/132328319.db2.gz WOAOLSOXBXVKFM-FOWTUZBSSA-N 0 0 405.866 4.913 50 30 HJEARN C/N=C1/S/C(=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)C(=O)N1C ZINC000017167439 518571710 /nfs/dbraw/zinc/57/17/10/518571710.db2.gz WBPPNJFRWQGRBW-WRKLRJIISA-N 0 0 405.523 4.561 50 30 HJEARN C=C(C)CSc1nnc(SCC(=O)Nc2ccc(C(=O)OCCC)cc2)s1 ZINC000024828235 518626764 /nfs/dbraw/zinc/62/67/64/518626764.db2.gz KZRHEXZSHZOIRC-UHFFFAOYSA-N 0 0 423.585 4.504 50 30 HJEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000870370 518640326 /nfs/dbraw/zinc/64/03/26/518640326.db2.gz MFFJBZONRKHFPV-UHFFFAOYSA-N 0 0 410.564 4.888 50 30 HJEARN C=CCN(C(=O)c1ccc(C)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000036005011 518736612 /nfs/dbraw/zinc/73/66/12/518736612.db2.gz IAEVDSBDMUJORR-IBGZPJMESA-N 0 0 424.541 4.510 50 30 HJEARN C=CCN(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1cccc(OC)c1 ZINC000036114771 518795335 /nfs/dbraw/zinc/79/53/35/518795335.db2.gz JRWZBQWUKZTGRQ-UHFFFAOYSA-N 0 0 408.523 4.868 50 30 HJEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)c2cccc(C)c21 ZINC000032094944 518843546 /nfs/dbraw/zinc/84/35/46/518843546.db2.gz UTEFBXGVCBWSEA-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)C1=O ZINC000032092732 518875718 /nfs/dbraw/zinc/87/57/18/518875718.db2.gz AVOSYXYQWFYAPY-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccc(OC)cc2)c1Oc1ccc(C)cc1 ZINC000037546807 518886794 /nfs/dbraw/zinc/88/67/94/518886794.db2.gz CELVVYVXORUOCW-UHFFFAOYSA-N 0 0 405.498 4.525 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2ccccc2C)cc1 ZINC000037556077 518901785 /nfs/dbraw/zinc/90/17/85/518901785.db2.gz ICPSGHHSJQTZGE-UHFFFAOYSA-N 0 0 416.496 4.826 50 30 HJEARN C=CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000033697667 518949036 /nfs/dbraw/zinc/94/90/36/518949036.db2.gz ZVFRJPDEKNMPPY-FOKLQQMPSA-N 0 0 424.353 4.565 50 30 HJEARN C=CCOc1ccc(/C=C\C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1OC ZINC000050647252 519016744 /nfs/dbraw/zinc/01/67/44/519016744.db2.gz POMFIKYOYRUOGF-DDNJPHGJSA-N 0 0 403.482 4.513 50 30 HJEARN C=CCOc1ccc(C(=O)Nc2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000032930144 519028937 /nfs/dbraw/zinc/02/89/37/519028937.db2.gz UMADMFFIZUVYRV-UHFFFAOYSA-N 0 0 422.506 4.613 50 30 HJEARN C=CCOc1cccn2c(=O)c(-c3cc(C)n(-c4cc(Cl)ccc4C)n3)c(C)nc12 ZINC000035911503 519074126 /nfs/dbraw/zinc/07/41/26/519074126.db2.gz JGHQSUIYDGOCQZ-UHFFFAOYSA-N 0 0 420.900 4.691 50 30 HJEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3cc(Cl)ccc3OC)cs2)c1C ZINC000033019187 519122236 /nfs/dbraw/zinc/12/22/36/519122236.db2.gz HKKLCVYZWHWGAF-UHFFFAOYSA-N 0 0 416.934 4.517 50 30 HJEARN C=CCc1ccccc1OCCn1cc(C=C2SC(=S)NC2=O)c2ccccc21 ZINC000015767864 519144915 /nfs/dbraw/zinc/14/49/15/519144915.db2.gz RGWZQVXFLPNQOU-KGENOOAVSA-N 0 0 420.559 4.938 50 30 HJEARN C=CCn1c(SCCCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008435282 519235485 /nfs/dbraw/zinc/23/54/85/519235485.db2.gz CJNPPXCFYXJPMH-UHFFFAOYSA-N 0 0 406.596 4.622 50 30 HJEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cccc(OC)c3OC)c12 ZINC000023967710 519265415 /nfs/dbraw/zinc/26/54/15/519265415.db2.gz UVRWGDFGMRJWIZ-BUHFOSPRSA-N 0 0 401.466 4.697 50 30 HJEARN C=CCn1c2ccccc2nc1SCc1cc(=O)n2c3ccccc3sc2n1 ZINC000024759578 519269331 /nfs/dbraw/zinc/26/93/31/519269331.db2.gz SIRINASLXPUCRC-UHFFFAOYSA-N 0 0 404.520 4.737 50 30 HJEARN CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2cccs2)cc1 ZINC000012152356 519344119 /nfs/dbraw/zinc/34/41/19/519344119.db2.gz HCGDCYZHGYSXFG-OUKQBFOZSA-N 0 0 402.519 4.787 50 30 HJEARN CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C(C)(C)[C@@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@@]21C ZINC000257347725 519757960 /nfs/dbraw/zinc/75/79/60/519757960.db2.gz RRAQNKGVKSCOEA-BOXCVBRVSA-N 0 0 416.558 4.628 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000036258130 520539448 /nfs/dbraw/zinc/53/94/48/520539448.db2.gz ZMEPZAUBCHRPAZ-XMHGGMMESA-N 0 0 408.523 4.605 50 30 HJEARN CCOc1c(Br)cc(/C=C/C(=O)c2c(C)nn(CC)c2C)cc1OC ZINC000058132634 520588993 /nfs/dbraw/zinc/58/89/93/520588993.db2.gz OVYKTSPZWGRDOQ-CMDGGOBGSA-N 0 0 407.308 4.586 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000017888698 520821478 /nfs/dbraw/zinc/82/14/78/520821478.db2.gz AIDRRIXPFHDLJX-RDPSFJRHSA-N 0 0 416.521 4.642 50 30 HJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000033563311 521120390 /nfs/dbraw/zinc/12/03/90/521120390.db2.gz BPHVHZOEVDJPMK-KVZWLNNISA-N 0 0 413.518 4.859 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)c(F)c1 ZINC000097104987 521276627 /nfs/dbraw/zinc/27/66/27/521276627.db2.gz KBEUVHCLKVLHMO-LAUBAEHRSA-N 0 0 402.849 4.807 50 30 HJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020647646 521647744 /nfs/dbraw/zinc/64/77/44/521647744.db2.gz NINOBWRDCIZEAM-HMAPJEAMSA-N 0 0 411.498 4.648 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972863 521650768 /nfs/dbraw/zinc/65/07/68/521650768.db2.gz GNYFSERQGNCXOB-UHFFFAOYSA-N 0 0 403.530 4.616 50 30 HJEARN CCc1ccccc1NC(=NC(=O)c1ccccc1C)NCc1c(C)nn(CC)c1C ZINC000032972215 521850726 /nfs/dbraw/zinc/85/07/26/521850726.db2.gz VADKLMAARBHXHW-UHFFFAOYSA-N 0 0 417.557 4.789 50 30 HJEARN COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC#N ZINC000007064464 521933795 /nfs/dbraw/zinc/93/37/95/521933795.db2.gz MGEGLQKJTSQZIM-YCRREMRBSA-N 0 0 409.442 4.512 50 30 HJEARN COc1cc(/C=C2\CCOc3cc(Br)ccc3C2=O)cc(OC)c1OC ZINC000023702338 521965236 /nfs/dbraw/zinc/96/52/36/521965236.db2.gz FEHDQAKTGLFNRG-MDWZMJQESA-N 0 0 419.271 4.524 50 30 HJEARN CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2cc(-c3cccs3)cs2)c1 ZINC000058210237 521997018 /nfs/dbraw/zinc/99/70/18/521997018.db2.gz XNTMDMWJCJMGPQ-CMDGGOBGSA-N 0 0 403.550 4.623 50 30 HJEARN CCc1nc(C)c(C(C)=O)c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000032905317 522203192 /nfs/dbraw/zinc/20/31/92/522203192.db2.gz XNPUJOIAWMUEAV-XDHOZWIPSA-N 0 0 409.555 4.523 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl ZINC000019867187 522880767 /nfs/dbraw/zinc/88/07/67/522880767.db2.gz ORXXVDIOZMNKTL-KSFYIVLOSA-N 0 0 407.897 4.875 50 30 HJEARN COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257475 522895025 /nfs/dbraw/zinc/89/50/25/522895025.db2.gz FDVPCDVDMWIVAF-MHWRWJLKSA-N 0 0 401.871 4.508 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC(=O)[C@@]21C ZINC000257350660 523115632 /nfs/dbraw/zinc/11/56/32/523115632.db2.gz YZEDSRLNMYJIDR-MSFUMVQFSA-N 0 0 400.559 4.903 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2cc(C)cc(C)c2)c1C ZINC000032972218 523638667 /nfs/dbraw/zinc/63/86/67/523638667.db2.gz NFVZEEXKIJRYLR-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN COCCN1C(=O)/C(=C/c2ccc(Br)s2)S/C1=N\c1ccccc1 ZINC000008400398 523785774 /nfs/dbraw/zinc/78/57/74/523785774.db2.gz KGEFCACLUSUQBX-ZDFMDHJUSA-N 0 0 423.357 4.761 50 30 HJEARN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020647243 524116383 /nfs/dbraw/zinc/11/63/83/524116383.db2.gz OFZIQMLPDKGXPI-DXRSZSRVSA-N 0 0 402.494 4.875 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(F)cc2)n1 ZINC000018006685 524580613 /nfs/dbraw/zinc/58/06/13/524580613.db2.gz ZTLHYLDXUCRLRH-QFIPXVFZSA-N 0 0 419.500 4.772 50 30 HJEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000100822124 525267554 /nfs/dbraw/zinc/26/75/54/525267554.db2.gz XIPUUOFKJMGGQS-ROMGYVFFSA-N 0 0 416.502 4.674 50 30 HJEARN COc1ccc2ccc(OC)c(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)c2c1 ZINC000033853703 525647289 /nfs/dbraw/zinc/64/72/89/525647289.db2.gz ODVCYCYWKZSYNZ-NDENLUEZSA-N 0 0 408.454 4.888 50 30 HJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000008996587 525784130 /nfs/dbraw/zinc/78/41/30/525784130.db2.gz YUKQUSLUBOKGOB-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(CCC#N)Cc3ccco3)c2n1 ZINC000021712766 526132564 /nfs/dbraw/zinc/13/25/64/526132564.db2.gz KZFNFOORNUKLBX-UHFFFAOYSA-N 0 0 418.280 4.764 50 30 HJEARN N#CCc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 ZINC000032738770 526486311 /nfs/dbraw/zinc/48/63/11/526486311.db2.gz UTBBDLGDIURADE-GOSISDBHSA-N 0 0 407.520 4.632 50 30 HJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1ccccc1 ZINC000020503264 526827109 /nfs/dbraw/zinc/82/71/09/526827109.db2.gz ZKVZYPQVRIAEHH-RUZDIDTESA-N 0 0 413.477 4.899 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1cc(Cl)ccc1C ZINC000032972461 527627824 /nfs/dbraw/zinc/62/78/24/527627824.db2.gz ZXHRDQKFYOOGQD-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN O=C(/C=C\c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cccs1 ZINC000033924281 527654862 /nfs/dbraw/zinc/65/48/62/527654862.db2.gz VPXBBPBLBQPDFB-YVMONPNESA-N 0 0 423.406 4.713 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 ZINC000068713116 527657897 /nfs/dbraw/zinc/65/78/97/527657897.db2.gz SEPZVQQCGLKKGH-AHAAGLQNSA-N 0 0 417.892 4.747 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000000702768 557062463 /nfs/dbraw/zinc/06/24/63/557062463.db2.gz UGBSXRXZOACBIS-GHTZIAJQSA-N 0 0 423.509 4.643 50 30 HJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000753377 557075967 /nfs/dbraw/zinc/07/59/67/557075967.db2.gz RQXOYXDIWCAKQZ-JOCHJYFZSA-N 0 0 409.526 4.872 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(F)ccc1F ZINC000001148942 557210049 /nfs/dbraw/zinc/21/00/49/557210049.db2.gz JQPKVNIPHZZXAQ-YUNKPMOVSA-N 0 0 415.461 4.561 50 30 HJEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001438535 557263248 /nfs/dbraw/zinc/26/32/48/557263248.db2.gz GRRVCBZWPAXGMS-JOCHJYFZSA-N 0 0 424.497 4.829 50 30 HJEARN O=C(O/N=C/c1c(F)cccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F ZINC000002152975 557319904 /nfs/dbraw/zinc/31/99/04/557319904.db2.gz FVMXTUXCTRFNHO-KIBLKLHPSA-N 0 0 411.742 4.875 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)c1 ZINC000002190647 557325131 /nfs/dbraw/zinc/32/51/31/557325131.db2.gz NPGVTPUVHZTSQK-OAQYLSRUSA-N 0 0 413.583 4.895 50 30 HJEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(Cl)cc1 ZINC000003178386 557453751 /nfs/dbraw/zinc/45/37/51/557453751.db2.gz DLGGJVFWDFYTMZ-UHFFFAOYSA-N 0 0 402.306 4.834 50 30 HJEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 ZINC000004079791 557510736 /nfs/dbraw/zinc/51/07/36/557510736.db2.gz FYFUQHWHGLQJHZ-NSYGIPOTSA-N 0 0 411.461 4.790 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)s1 ZINC000004123592 557517180 /nfs/dbraw/zinc/51/71/80/557517180.db2.gz GLDKDYSYTKEKMG-QHCPKHFHSA-N 0 0 423.534 4.647 50 30 HJEARN Cc1cc(C(=N)NOC(=O)c2ccc(OC(F)(F)F)cc2)c(-c2ccccc2)o1 ZINC000004390690 557550931 /nfs/dbraw/zinc/55/09/31/557550931.db2.gz KGXBLTOVILXOKW-UHFFFAOYSA-N 0 0 404.344 4.631 50 30 HJEARN N=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000004591615 557570276 /nfs/dbraw/zinc/57/02/76/557570276.db2.gz OSRYTQCATQFLBX-UHFFFAOYSA-N 0 0 406.423 4.655 50 30 HJEARN O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915621 557613746 /nfs/dbraw/zinc/61/37/46/557613746.db2.gz YUSPKUWTIUFCMH-RHSMWYFYSA-N 0 0 403.375 4.849 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C)c1 ZINC000004997504 557623021 /nfs/dbraw/zinc/62/30/21/557623021.db2.gz CXSRLEMNJRYGPP-MBSDFSHPSA-N 0 0 405.469 4.669 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2C)n1 ZINC000005101394 557635819 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COc1ccc(/C=N/N=c2\sc3ccccc3n2Cc2ccccc2)c(OC)c1 ZINC000004688454 558899003 /nfs/dbraw/zinc/89/90/03/558899003.db2.gz HSQNRGQMRSUUQZ-UXOTVQNASA-N 0 0 403.507 4.703 50 30 HJEARN COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@@H](C#N)C2)cc1OC ZINC000072428757 558979141 /nfs/dbraw/zinc/97/91/41/558979141.db2.gz DJMKPBIYMAFENW-SFHVURJKSA-N 0 0 401.510 4.963 50 30 HJEARN CC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000096602170 558981328 /nfs/dbraw/zinc/98/13/28/558981328.db2.gz XXEAZPFPYZPBHQ-QHAWAJNXSA-N 0 0 408.288 4.984 50 30 HJEARN CC(C)(C)N=C1Nc2ccccc2N[C@]12CCCN(C(=O)NCc1cccc(F)c1)C2 ZINC000097088711 558991366 /nfs/dbraw/zinc/99/13/66/558991366.db2.gz QCGMHBMKKMCFHE-DEOSSOPVSA-N 0 0 423.536 4.605 50 30 HJEARN CCOC(=O)C(=NNc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 ZINC000095626677 559087794 /nfs/dbraw/zinc/08/77/94/559087794.db2.gz PVCCIGWUJUBDNK-XLNRJJMWSA-N 0 0 411.310 4.686 50 30 HJEARN Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N\C[C@@H]2CCCO2)cc1 ZINC000100055331 559118793 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CCCCCCCCCC(=O)O[C@@H](COCc1ccccc1)CN1CCOCC1 ZINC000100671740 559252028 /nfs/dbraw/zinc/25/20/28/559252028.db2.gz CZGGPJTXLGFSOW-HSZRJFAPSA-N 0 0 405.579 4.588 50 30 HJEARN CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1Cl ZINC000100812385 559269077 /nfs/dbraw/zinc/26/90/77/559269077.db2.gz SINLXBZPDXZSAR-YSRRJJCPSA-N 0 0 413.865 4.526 50 30 HJEARN Cn1ncc(N=Cc2c(O)ccc3ccccc32)c1C(=O)Nc1cccc(Cl)c1 ZINC000252629048 559278760 /nfs/dbraw/zinc/27/87/60/559278760.db2.gz TXOZHPIBSHQBCN-UHFFFAOYSA-N 0 0 404.857 4.935 50 30 HJEARN CO/N=C1\C[C@H](c2ccccc2)Cc2nnc(-c3ccc(Br)cc3)cc21 ZINC000005209413 560538844 /nfs/dbraw/zinc/53/88/44/560538844.db2.gz PQCCKPMEMGFPED-VRCPTZKISA-N 0 0 408.299 4.987 50 30 HJEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc(F)cc3)C3=C(CCCC3=O)N1CC2 ZINC000005482759 560596333 /nfs/dbraw/zinc/59/63/33/560596333.db2.gz SOXDRHGPSXHPGU-LJQANCHMSA-N 0 0 405.469 4.846 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Cl ZINC000005499302 560598258 /nfs/dbraw/zinc/59/82/58/560598258.db2.gz KOSSDHHZZIOKNH-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc1OC ZINC000005524780 560604891 /nfs/dbraw/zinc/60/48/91/560604891.db2.gz RILWMSALNAVNLI-QHCPKHFHSA-N 0 0 415.493 4.762 50 30 HJEARN CCCCc1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3OCCC)NC2=O)cc1 ZINC000005546151 560607609 /nfs/dbraw/zinc/60/76/09/560607609.db2.gz JNSUDHSPUQTGCJ-YALBQKEFSA-N 0 0 423.582 4.982 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\C1CCCCCC1 ZINC000017242774 560705252 /nfs/dbraw/zinc/70/52/52/560705252.db2.gz MUYBGPCDLISENX-HLGQQVFSSA-N 0 0 407.967 4.711 50 30 HJEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)CC ZINC000011416496 560772103 /nfs/dbraw/zinc/77/21/03/560772103.db2.gz DBBQWVUXQYORJW-INIZCTEOSA-N 0 0 422.620 4.615 50 30 HJEARN O=C1CCCC2=C1[C@@H](c1ccc(Br)s1)c1cc3c(cc1N2)OCO3 ZINC000018196685 560782729 /nfs/dbraw/zinc/78/27/29/560782729.db2.gz LODRSEYFELPSBX-QGZVFWFLSA-N 0 0 404.285 4.804 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@H]3c2ccccc2)cc1OC ZINC000018200078 560783001 /nfs/dbraw/zinc/78/30/01/560783001.db2.gz KIWFBUFPDIZXDP-UZUQRXQVSA-N 0 0 415.493 4.694 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccccc1OCC ZINC000101284759 560790613 /nfs/dbraw/zinc/79/06/13/560790613.db2.gz PMYIXURBXSNRTE-NRFANRHFSA-N 0 0 412.534 4.869 50 30 HJEARN CC(C)c1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000018322735 560798255 /nfs/dbraw/zinc/79/82/55/560798255.db2.gz YJOTYNZUFSLNEY-SFHVURJKSA-N 0 0 413.477 4.680 50 30 HJEARN C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2)N1 ZINC000102072300 560807784 /nfs/dbraw/zinc/80/77/84/560807784.db2.gz WNCRTYPDNHYQJV-AZUAARDMSA-N 0 0 417.372 4.896 50 30 HJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102542600 560814520 /nfs/dbraw/zinc/81/45/20/560814520.db2.gz FNYUVRSULYUFTQ-MOBKVPTQSA-N 0 0 417.436 4.851 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102593851 560817522 /nfs/dbraw/zinc/81/75/22/560817522.db2.gz NTGKCMLQCOTUFB-MRJHHRETSA-N 0 0 422.481 4.905 50 30 HJEARN CC/N=C1\S/C(=C\c2ccc(-c3ccc(C(=O)OC(C)C)cc3)o2)C(=O)N1CC ZINC000102801705 560828765 /nfs/dbraw/zinc/82/87/65/560828765.db2.gz LAGSSNVALJKICQ-CUNLUVCHSA-N 0 0 412.511 4.824 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859914 560831295 /nfs/dbraw/zinc/83/12/95/560831295.db2.gz GPKOCADLLARVFW-AGGMBTAESA-N 0 0 422.481 4.905 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102932489 560835558 /nfs/dbraw/zinc/83/55/58/560835558.db2.gz UCURPSAFUOYXOG-HOGKFDNTSA-N 0 0 407.510 4.577 50 30 HJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000103623509 560843716 /nfs/dbraw/zinc/84/37/16/560843716.db2.gz CBUJTHIQHAEXNJ-HXVUMZGKSA-N 0 0 411.457 4.878 50 30 HJEARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1/C=C\C(=O)Nc1ccc(CC#N)cc1 ZINC000210049515 560876286 /nfs/dbraw/zinc/87/62/86/560876286.db2.gz YBUUTPQNKFLHQL-QXMHVHEDSA-N 0 0 404.901 4.920 50 30 HJEARN Cc1ccccc1C(=O)N=C(NCc1ccncc1)Nc1cccc(C(F)(F)F)c1 ZINC000045940453 568421824 /nfs/dbraw/zinc/42/18/24/568421824.db2.gz TVIKUQPJPJOQJF-UHFFFAOYSA-N 0 0 412.415 4.807 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O ZINC000005960778 568454502 /nfs/dbraw/zinc/45/45/02/568454502.db2.gz WLZCRVMKDJFJGM-BKUYFWCQSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN Cc1ccc(F)cc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N ZINC000000662277 568460268 /nfs/dbraw/zinc/46/02/68/568460268.db2.gz ANMPRTBLRATMLV-UHFFFAOYSA-N 0 0 421.453 4.527 50 30 HJEARN Cc1ccc2cc(C#N)c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nc2c1 ZINC000000812947 568493743 /nfs/dbraw/zinc/49/37/43/568493743.db2.gz XFJOEJNGQZATRS-UHFFFAOYSA-N 0 0 403.423 4.665 50 30 HJEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@@]1(Cc2ccco2)CCC(=O)N1 ZINC000014975459 568505431 /nfs/dbraw/zinc/50/54/31/568505431.db2.gz AZLDERKXMKPQKL-VIICAESSSA-N 0 0 418.537 4.726 50 30 HJEARN O=C1C(=CNCc2cccs2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000012360447 568509403 /nfs/dbraw/zinc/50/94/03/568509403.db2.gz LNZKMAKLQPPYHY-CPOBKIPGSA-N 0 0 408.430 4.510 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)Nc1ccccc1-2 ZINC000002878320 568509526 /nfs/dbraw/zinc/50/95/26/568509526.db2.gz CLDPRKAQFQLYDF-HNNXBMFYSA-N 0 0 417.288 4.675 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)Nc1ccccc1-2 ZINC000003000578 568610852 /nfs/dbraw/zinc/61/08/52/568610852.db2.gz HLHDQFNPLATWCN-FQEVSTJZSA-N 0 0 422.510 4.727 50 30 HJEARN C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(F)c(F)c1 ZINC000096280379 568717974 /nfs/dbraw/zinc/71/79/74/568717974.db2.gz JJQKIPWROHOOJX-UHFFFAOYSA-N 0 0 411.271 4.708 50 30 HJEARN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@H](C1=O)C1c4ccccc4C3c3ccccc31)CCC2 ZINC000000862713 568718540 /nfs/dbraw/zinc/71/85/40/568718540.db2.gz MYBQIZSCEVFIQK-BWWMBTDCSA-N 0 0 422.509 4.505 50 30 HJEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccco1 ZINC000096290392 568720381 /nfs/dbraw/zinc/72/03/81/568720381.db2.gz JNTNISPGMPDVOS-UHFFFAOYSA-N 0 0 420.494 4.539 50 30 HJEARN CS(=O)(=O)Nc1ccc(C(=O)/C=C\c2ccc(-c3ccccc3F)s2)cc1 ZINC000096402156 568750313 /nfs/dbraw/zinc/75/03/13/568750313.db2.gz KVRXBBWBQWRZRQ-BENRWUELSA-N 0 0 401.484 4.822 50 30 HJEARN COc1cccc([C@@H](Nc2cc(C)c(C#N)c3nc4ccccc4n32)c2nccn2C)c1 ZINC000025251930 568761471 /nfs/dbraw/zinc/76/14/71/568761471.db2.gz KSYHSGNCPUSMSK-HSZRJFAPSA-N 0 0 422.492 4.611 50 30 HJEARN CCCOC(=O)c1ccc(NC(=O)/C=C\c2cn(CCC#N)c3ccccc23)cc1 ZINC000096594205 568763688 /nfs/dbraw/zinc/76/36/88/568763688.db2.gz XSADCMUMAMDBEX-RAXLEYEMSA-N 0 0 401.466 4.774 50 30 HJEARN CCOC(=O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2C#N)cc1 ZINC000021989282 568764070 /nfs/dbraw/zinc/76/40/70/568764070.db2.gz CHPMKOFPDCKNBG-UHFFFAOYSA-N 0 0 401.422 4.922 50 30 HJEARN Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1 ZINC000001042450 568764465 /nfs/dbraw/zinc/76/44/65/568764465.db2.gz LTNWAEXOQNTMJJ-OAQYLSRUSA-N 0 0 417.490 4.771 50 30 HJEARN N#Cc1cccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1 ZINC000025389454 568766483 /nfs/dbraw/zinc/76/64/83/568766483.db2.gz HHHDLBZJTNFYGW-UHFFFAOYSA-N 0 0 420.852 4.586 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001079519 568767264 /nfs/dbraw/zinc/76/72/64/568767264.db2.gz JRNVWWZILALKAE-INIZCTEOSA-N 0 0 408.429 4.898 50 30 HJEARN COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc3c(c2)OCO3)ccc1O ZINC000002476572 568774004 /nfs/dbraw/zinc/77/40/04/568774004.db2.gz SDNIANLBBCHHOZ-WYMPLXKRSA-N 0 0 401.422 4.503 50 30 HJEARN COc1cc(CNc2nc3ccc(C#N)cc3n2C)ccc1OCc1cccs1 ZINC000225616407 568776574 /nfs/dbraw/zinc/77/65/74/568776574.db2.gz PUVLSQUWBLXRRO-UHFFFAOYSA-N 0 0 404.495 4.706 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(C)cc1C ZINC000002622557 568788162 /nfs/dbraw/zinc/78/81/62/568788162.db2.gz BBWBDPWVTSGYEE-UHFFFAOYSA-N 0 0 411.502 4.774 50 30 HJEARN N#Cc1c(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)sc2c1CCCC2 ZINC000002682448 568800608 /nfs/dbraw/zinc/80/06/08/568800608.db2.gz AEDPLXGWWMKSKX-JOCHJYFZSA-N 0 0 415.518 4.549 50 30 HJEARN CC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C(C#N)(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000230055604 568805308 /nfs/dbraw/zinc/80/53/08/568805308.db2.gz XXEAZPFPYZPBHQ-PCCBWWKXSA-N 0 0 408.288 4.984 50 30 HJEARN CC1N=NC(=S)N1N=Cc1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000002791041 568809672 /nfs/dbraw/zinc/80/96/72/568809672.db2.gz KYHJOLYSGMLRJX-KPSZGOFPSA-N 0 0 417.705 4.890 50 30 HJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1 ZINC000015227539 568820972 /nfs/dbraw/zinc/82/09/72/568820972.db2.gz FWZJHZPBOADYJN-CXUHLZMHSA-N 0 0 416.271 4.743 50 30 HJEARN O=C(Nc1cccc(OC[C@H]2CCCO2)c1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000082112855 568822093 /nfs/dbraw/zinc/82/20/93/568822093.db2.gz OAJJFTWRZAMMMZ-JOCHJYFZSA-N 0 0 423.513 4.790 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005858735 568826058 /nfs/dbraw/zinc/82/60/58/568826058.db2.gz ZHCKGMVHYQUCDV-KRWDZBQOSA-N 0 0 424.570 4.504 50 30 HJEARN Cc1nnc(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)c(C#N)c1C ZINC000029527649 568827599 /nfs/dbraw/zinc/82/75/99/568827599.db2.gz XGJIHLWTYXPBHP-UHFFFAOYSA-N 0 0 423.973 4.669 50 30 HJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O ZINC000005900363 568828793 /nfs/dbraw/zinc/82/87/93/568828793.db2.gz ZYKATCBQYQJHTA-PXNCGERRSA-N 0 0 405.450 4.851 50 30 biogenic HJEARN COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC ZINC000005902579 568828994 /nfs/dbraw/zinc/82/89/94/568828994.db2.gz VRSGINXPSLBTAS-HNNXBMFYSA-N 0 0 412.555 4.969 50 30 HJEARN CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2 ZINC000005953120 568832220 /nfs/dbraw/zinc/83/22/20/568832220.db2.gz CZAZAFJTIGQKHD-UHFFFAOYSA-N 0 0 409.964 4.596 50 30 aggregator HJEARN CCCCC(=O)O/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000003063930 568853227 /nfs/dbraw/zinc/85/32/27/568853227.db2.gz IKFXJVNMHIJPFN-NMWGTECJSA-N 0 0 405.281 4.978 50 30 HJEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000003636885 568865265 /nfs/dbraw/zinc/86/52/65/568865265.db2.gz RVHHZEWDBLTWCO-PKOBYXMFSA-N 0 0 412.555 4.752 50 30 HJEARN N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 ZINC000012587379 568867514 /nfs/dbraw/zinc/86/75/14/568867514.db2.gz PNUMOFSXWVTWJJ-UHFFFAOYSA-N 0 0 417.465 4.568 50 30 HJEARN N#CCc1ccc(NC(=O)CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000015291059 568871424 /nfs/dbraw/zinc/87/14/24/568871424.db2.gz QJQLMMADWVEIQQ-UHFFFAOYSA-N 0 0 401.310 4.841 50 30 HJEARN COc1ccc([C@H](CNC(=O)N(CCC#N)CC(C)C)c2c[nH]c3ccccc32)cc1 ZINC000012613300 568871771 /nfs/dbraw/zinc/87/17/71/568871771.db2.gz YRYNPUSBIGZLJD-QFIPXVFZSA-N 0 0 418.541 4.890 50 30 HJEARN CC1(C)CN(c2ccc(C(=O)C/C=N/OCc3c(F)cccc3Cl)cc2)C1=O ZINC000004060234 568881008 /nfs/dbraw/zinc/88/10/08/568881008.db2.gz ZCNNHNRBFRSVBE-BHGWPJFGSA-N 0 0 402.853 4.627 50 30 HJEARN CCN(CC)[C@H](S)Sc1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000004062637 568881767 /nfs/dbraw/zinc/88/17/67/568881767.db2.gz VYGVVPRMMNXYQM-JOCHJYFZSA-N 0 0 412.580 4.857 50 30 HJEARN N#CCSc1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 ZINC000003350951 568885658 /nfs/dbraw/zinc/88/56/58/568885658.db2.gz IIUGZYRUPZZIID-UHFFFAOYSA-N 0 0 402.475 4.551 50 30 HJEARN Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccco1 ZINC000003438603 568903181 /nfs/dbraw/zinc/90/31/81/568903181.db2.gz HKTYKQWIXJSDQM-UHFFFAOYSA-N 0 0 402.479 4.994 50 30 HJEARN Cc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)coc2c1 ZINC000003448972 568905101 /nfs/dbraw/zinc/90/51/01/568905101.db2.gz SGXIGFRZEPELKD-CQSZACIVSA-N 0 0 422.506 4.524 50 30 HJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1C#N ZINC000012676123 568907366 /nfs/dbraw/zinc/90/73/66/568907366.db2.gz VJQZGXXHOUNBMY-LJQANCHMSA-N 0 0 424.595 4.924 50 30 HJEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2cccnc2)cc1Cl ZINC000046127978 568930845 /nfs/dbraw/zinc/93/08/45/568930845.db2.gz VRPPUZOLSBIUIX-UHFFFAOYSA-N 0 0 422.916 4.759 50 30 HJEARN N#Cc1cc(NC(=O)COc2cccc(C(F)(F)F)c2)ccc1OCC(F)(F)F ZINC000058952021 568934659 /nfs/dbraw/zinc/93/46/59/568934659.db2.gz QHBQIJBZXNZKNO-UHFFFAOYSA-N 0 0 418.293 4.536 50 30 HJEARN C=CCNC(=S)N=NCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000004136388 568945431 /nfs/dbraw/zinc/94/54/31/568945431.db2.gz NLSUAZPKLSSQOH-FOKLQQMPSA-N 0 0 424.353 4.976 50 30 HJEARN C=CCN1c2ccccc2[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)C1=O ZINC000004146225 568946517 /nfs/dbraw/zinc/94/65/17/568946517.db2.gz SEVLWFJZPNJQSY-JYFHCDHNSA-N 0 0 407.473 4.616 50 30 HJEARN N#Cc1ccc(Cc2cnc(NC(=O)c3cc(F)ccc3Br)s2)cc1 ZINC000012767199 568948999 /nfs/dbraw/zinc/94/89/99/568948999.db2.gz AFJNQQQOTBXUDM-UHFFFAOYSA-N 0 0 416.275 4.759 50 30 HJEARN COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccccc2OC)cc1 ZINC000004279016 568958302 /nfs/dbraw/zinc/95/83/02/568958302.db2.gz RIIOQLXVUDMBJC-UKTHLTGXSA-N 0 0 406.409 4.958 50 30 HJEARN C=CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c43)C2=O)o1 ZINC000004279750 568958550 /nfs/dbraw/zinc/95/85/50/568958550.db2.gz HVDXZIBASMBCTQ-UHFFFAOYSA-N 0 0 407.495 4.510 50 30 HJEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2)SC1=S ZINC000004725666 568964273 /nfs/dbraw/zinc/96/42/73/568964273.db2.gz DQXAYYNJHALGIY-LDADJPATSA-N 0 0 412.492 4.561 50 30 HJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(C(C)(C)C)cc3)sc2C1 ZINC000004281027 568966249 /nfs/dbraw/zinc/96/62/49/568966249.db2.gz SGNCHUDNHMEJMI-UHFFFAOYSA-N 0 0 411.527 4.684 50 30 HJEARN CSc1nc(NCCOC(=O)C(C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000007995336 568967349 /nfs/dbraw/zinc/96/73/49/568967349.db2.gz JJTBRSFCJXNBCM-UHFFFAOYSA-N 0 0 412.559 4.646 50 30 HJEARN COc1ccccc1NC(=NC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000066437694 568971088 /nfs/dbraw/zinc/97/10/88/568971088.db2.gz CPRDNOGPPQVPEF-UHFFFAOYSA-N 0 0 412.493 4.617 50 30 biogenic HJEARN C=CCCC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 ZINC000012714267 568996473 /nfs/dbraw/zinc/99/64/73/568996473.db2.gz IDTUWHZGWHTALZ-UHFFFAOYSA-N 0 0 403.482 4.638 50 30 HJEARN C=CCN1c2ccccc2[C@]2(Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)C1=O ZINC000013809728 569000662 /nfs/dbraw/zinc/00/06/62/569000662.db2.gz XHLNUGWFNARFFG-SQHAQQRYSA-N 0 0 421.500 4.924 50 30 HJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O ZINC000013939686 569000947 /nfs/dbraw/zinc/00/09/47/569000947.db2.gz SLSGFTUXKWWUBS-UNOMPAQXSA-N 0 0 413.882 4.597 50 30 HJEARN C=CCn1c(COc2ccc(Br)cc2)nn(CC(=O)C(C)(C)C)c1=S ZINC000016768910 569005455 /nfs/dbraw/zinc/00/54/55/569005455.db2.gz KEFVXOZBFDUXHD-UHFFFAOYSA-N 0 0 424.364 4.557 50 30 HJEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000000784859 569006075 /nfs/dbraw/zinc/00/60/75/569006075.db2.gz ZNRJVUFUMCUIDV-UHFFFAOYSA-N 0 0 420.321 4.620 50 30 HJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000101520660 569008154 /nfs/dbraw/zinc/00/81/54/569008154.db2.gz XSZUFUYNSRUJSI-WYPBWKFOSA-N 0 0 423.538 4.553 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(OCC)cc2)nnc1-c1ccccc1OC ZINC000006147865 569014764 /nfs/dbraw/zinc/01/47/64/569014764.db2.gz XZZMQNSNKORNPI-MRXNPFEDSA-N 0 0 423.538 4.902 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000006309379 569038665 /nfs/dbraw/zinc/03/86/65/569038665.db2.gz WTHFBIMHZDSRLR-RBZOQEBVSA-N 0 0 410.473 4.568 50 30 HJEARN COc1cc(C(Cc2nc3ccccc3[nH]2)=NNc2ccccc2)cc(OC)c1OC ZINC000006314246 569040171 /nfs/dbraw/zinc/04/01/71/569040171.db2.gz SGLAFTDFJHJYFK-RRAHZORUSA-N 0 0 416.481 4.648 50 30 HJEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C1 ZINC000245256534 569055542 /nfs/dbraw/zinc/05/55/42/569055542.db2.gz QPUWDSOFQLWOQR-LMMKCTJWSA-N 0 0 406.530 4.595 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)c2c1 ZINC000064473906 569063589 /nfs/dbraw/zinc/06/35/89/569063589.db2.gz CNEBMYDYYMRHPH-UHFFFAOYSA-N 0 0 406.436 4.548 50 30 HJEARN CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000004757681 569071485 /nfs/dbraw/zinc/07/14/85/569071485.db2.gz FYGLLEHYAAZULQ-QFIPXVFZSA-N 0 0 406.486 4.883 50 30 HJEARN N#Cc1nc(Cc2cccc3ccccc32)oc1N1CCN(Cc2ccccc2)CC1 ZINC000054360538 569072156 /nfs/dbraw/zinc/07/21/56/569072156.db2.gz VWRUTTBUJVEWFW-UHFFFAOYSA-N 0 0 408.505 4.612 50 30 HJEARN CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 ZINC000054358661 569072187 /nfs/dbraw/zinc/07/21/87/569072187.db2.gz LOSZWEQTCLHNSB-UHFFFAOYSA-N 0 0 400.526 4.833 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)C1CCCCC1 ZINC000006670707 569086970 /nfs/dbraw/zinc/08/69/70/569086970.db2.gz NNYGJMVLCITFIO-UHFFFAOYSA-N 0 0 408.542 4.712 50 30 HJEARN C=CCN1CCN(c2nn3c(nc(-c4ccc(CC)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064746757 569088399 /nfs/dbraw/zinc/08/83/99/569088399.db2.gz VHSGOYPBDVYXMY-UHFFFAOYSA-N 0 0 424.618 4.539 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000006720443 569098239 /nfs/dbraw/zinc/09/82/39/569098239.db2.gz WFJDMTOYHCNXEZ-NRFANRHFSA-N 0 0 411.299 4.976 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000006720444 569098287 /nfs/dbraw/zinc/09/82/87/569098287.db2.gz WFJDMTOYHCNXEZ-OAQYLSRUSA-N 0 0 411.299 4.976 50 30 HJEARN Cc1cccc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000006732548 569103598 /nfs/dbraw/zinc/10/35/98/569103598.db2.gz APDXVMSYNGXISO-NRFANRHFSA-N 0 0 400.482 4.617 50 30 HJEARN CN(C)c1ccc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000006732530 569103600 /nfs/dbraw/zinc/10/36/00/569103600.db2.gz APYJWPSZUKTWLE-OAQYLSRUSA-N 0 0 419.916 4.687 50 30 HJEARN CNC(=S)N=NCc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000006792470 569124728 /nfs/dbraw/zinc/12/47/28/569124728.db2.gz HSVRPACEBWWONJ-NWJFTTBMSA-N 0 0 413.550 4.881 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccccc3F)C12 ZINC000006817789 569138670 /nfs/dbraw/zinc/13/86/70/569138670.db2.gz SUEJKQALQYKPHQ-FQEVSTJZSA-N 0 0 406.486 4.732 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000002055159 569152049 /nfs/dbraw/zinc/15/20/49/569152049.db2.gz NMGZKNYGKALERI-IBGZPJMESA-N 0 0 418.331 4.760 50 30 HJEARN CC1(C)Cc2c(c(C(F)(F)F)nn2-c2ccc(C#N)c(Br)c2)C(=O)C1 ZINC000036479526 569189989 /nfs/dbraw/zinc/18/99/89/569189989.db2.gz JQYVOBBMCVLZAG-UHFFFAOYSA-N 0 0 412.209 4.680 50 30 HJEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(Nc2ccc(C)cc2)s1 ZINC000007043002 569210579 /nfs/dbraw/zinc/21/05/79/569210579.db2.gz ZQPSTSKYIMWHAN-UHFFFAOYSA-N 0 0 416.597 4.959 50 30 HJEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000007543796 569248578 /nfs/dbraw/zinc/24/85/78/569248578.db2.gz SXKITTDUQHUJRH-INIZCTEOSA-N 0 0 410.315 4.774 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)o1 ZINC000001464701 569281712 /nfs/dbraw/zinc/28/17/12/569281712.db2.gz AJZXDOXTNCCPRQ-JOCHJYFZSA-N 0 0 416.477 4.885 50 30 HJEARN O=C(Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1)c1ccc(Cl)cc1 ZINC000002543946 569288467 /nfs/dbraw/zinc/28/84/67/569288467.db2.gz OZZOPZJRIDHLFB-OEAKJJBVSA-N 0 0 415.946 4.690 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)cc2)C3=O)cc1OC ZINC000002156207 569290381 /nfs/dbraw/zinc/29/03/81/569290381.db2.gz HMVNRXADBAUQRE-FMCGGJTJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)SC1=Nc1cccc2ccccc21 ZINC000252599465 569296828 /nfs/dbraw/zinc/29/68/28/569296828.db2.gz DJOIKCYDRLBNRP-IBGZPJMESA-N 0 0 407.470 4.569 50 30 HJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cccc(C)c1C ZINC000007721457 569302658 /nfs/dbraw/zinc/30/26/58/569302658.db2.gz GWALTCLNNFEXNX-UHFFFAOYSA-N 0 0 411.889 4.600 50 30 HJEARN CCOc1ccc(N=C2S/C(=C/c3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000252620170 569304096 /nfs/dbraw/zinc/30/40/96/569304096.db2.gz LYQPYPHWUXRFFU-FTEWTSQZSA-N 0 0 412.511 4.726 50 30 HJEARN C[C@H]1CN(CN2c3ccccc3C(=Nc3ccc(Cl)c(Cl)c3)C2=O)C[C@H](C)O1 ZINC000252623814 569308451 /nfs/dbraw/zinc/30/84/51/569308451.db2.gz OZUWZPCOZJGTQH-KBPBESRZSA-N 0 0 418.324 4.528 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)SC1=Nc1ccc(C)c(C)c1 ZINC000252628503 569311334 /nfs/dbraw/zinc/31/13/34/569311334.db2.gz SRSXIQRZQUBNKW-IBGZPJMESA-N 0 0 409.555 4.900 50 30 HJEARN COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)NC2CC2)c1C#N ZINC000002258959 569325010 /nfs/dbraw/zinc/32/50/10/569325010.db2.gz RNAUDGJTMSSDRD-UHFFFAOYSA-N 0 0 415.518 4.667 50 30 HJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253410475 569366643 /nfs/dbraw/zinc/36/66/43/569366643.db2.gz NKEXRCFGPULPIJ-VCYKRWNGSA-N 0 0 422.440 4.631 50 30 biogenic HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)c(Cl)c1 ZINC000253430522 569368754 /nfs/dbraw/zinc/36/87/54/569368754.db2.gz WOKOMJWXCIFYMU-UTKZUKDTSA-N 0 0 402.849 4.807 50 30 HJEARN C[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002326977 569375513 /nfs/dbraw/zinc/37/55/13/569375513.db2.gz RSZBBIOUPMVJIF-QLXHLHDDSA-N 0 0 416.550 4.760 50 30 HJEARN Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c1C ZINC000000642600 569383985 /nfs/dbraw/zinc/38/39/85/569383985.db2.gz BTESBOSEOGCREO-UHFFFAOYSA-N 0 0 404.904 4.671 50 30 HJEARN Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c2c1CCCC2 ZINC000000714276 569384177 /nfs/dbraw/zinc/38/41/77/569384177.db2.gz UNGUQPXWIZYGSW-UHFFFAOYSA-N 0 0 405.445 4.890 50 30 HJEARN COc1ccc(-c2c(C#N)c(SCC#N)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000002361995 569387131 /nfs/dbraw/zinc/38/71/31/569387131.db2.gz QKZOFOLKEBAFNR-UHFFFAOYSA-N 0 0 414.490 4.805 50 30 HJEARN N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCc2ccccc2C1 ZINC000002367155 569388248 /nfs/dbraw/zinc/38/82/48/569388248.db2.gz AYAXZNQSWCWWDK-UHFFFAOYSA-N 0 0 400.265 4.995 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O)c1ccc2c(c1)OCO2 ZINC000012662831 569402733 /nfs/dbraw/zinc/40/27/33/569402733.db2.gz RFXCCLKEWUQNCI-KACMKLLYSA-N 0 0 412.397 4.807 50 30 biogenic HJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(F)c3C)n2)c1 ZINC000013284514 569410443 /nfs/dbraw/zinc/41/04/43/569410443.db2.gz ANZYIZBTFANWEX-UHFFFAOYSA-N 0 0 407.470 4.807 50 30 HJEARN Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)s1 ZINC000328590296 569414838 /nfs/dbraw/zinc/41/48/38/569414838.db2.gz FEMIKQMCAMPMPB-GASCZTMLSA-N 0 0 408.527 4.763 50 30 HJEARN O=C(Nc1cc(F)c(F)cc1N1CCCCC1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000328595457 569415943 /nfs/dbraw/zinc/41/59/43/569415943.db2.gz VLIONYNOQGIAPR-QGZVFWFLSA-N 0 0 413.468 4.592 50 30 HJEARN Cc1ccc(-c2nnc([C@@H](C)ON=C(N)c3ccc(Oc4ccccc4)nc3)o2)cc1 ZINC000078991560 569422993 /nfs/dbraw/zinc/42/29/93/569422993.db2.gz GPWDWUMCQRMUJJ-MRXNPFEDSA-N 0 0 415.453 4.630 50 30 HJEARN CC(C)(C)OC(=O)N1CCN(C(=O)Nc2sc3ccccc3c2Cl)[C@H](C#N)C1 ZINC000079100333 569427487 /nfs/dbraw/zinc/42/74/87/569427487.db2.gz FYAKIWGCLAUMMQ-GFCCVEGCSA-N 0 0 420.922 4.531 50 30 HJEARN Cc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C#N)c4)nccn3n2)cc1C ZINC000067289984 571066881 /nfs/dbraw/zinc/06/68/81/571066881.db2.gz HTHYSLRAIKJMAF-UHFFFAOYSA-N 0 0 413.506 4.616 50 30 HJEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O ZINC000008991972 571207469 /nfs/dbraw/zinc/20/74/69/571207469.db2.gz FJMYWTRGYDMMOX-WSVATBPTSA-N 0 0 407.249 4.940 50 30 HJEARN N#Cc1ccc(N2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)nc1 ZINC000069877438 571248015 /nfs/dbraw/zinc/24/80/15/571248015.db2.gz UTZJWPYAMBZABS-JOCHJYFZSA-N 0 0 403.530 4.646 50 30 HJEARN CC(C)(C)c1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000009350710 571250554 /nfs/dbraw/zinc/25/05/54/571250554.db2.gz ZAZSLNPMSJIDHP-OEAKJJBVSA-N 0 0 402.527 4.804 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009359655 571251352 /nfs/dbraw/zinc/25/13/52/571251352.db2.gz RZBHLZDFUROOHO-FMIVXFBMSA-N 0 0 421.380 4.858 50 30 HJEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCc1cccnc1 ZINC000009419061 571256643 /nfs/dbraw/zinc/25/66/43/571256643.db2.gz GBVGOIGKLAJKCJ-UHFFFAOYSA-N 0 0 405.426 4.952 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCCCC(=O)N2CCc3ccccc32)n1 ZINC000009422061 571257291 /nfs/dbraw/zinc/25/72/91/571257291.db2.gz ZVTYGKCZOKNFIW-UHFFFAOYSA-N 0 0 405.445 4.742 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc(Cl)cc2Cl)c1C#N ZINC000009595624 571272264 /nfs/dbraw/zinc/27/22/64/571272264.db2.gz ZQNMGFFEKCGOER-UHFFFAOYSA-N 0 0 418.280 4.942 50 30 HJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCc3sccc3[C@H]2C)c1C#N ZINC000009788813 571285517 /nfs/dbraw/zinc/28/55/17/571285517.db2.gz BJVIMODKJUKKIJ-MRXNPFEDSA-N 0 0 424.595 4.706 50 30 HJEARN C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 ZINC000009816931 571286027 /nfs/dbraw/zinc/28/60/27/571286027.db2.gz LCSRPSHHVOOZQK-OAHLLOKOSA-N 0 0 423.567 4.769 50 30 HJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ncc(Cl)c(C)c1Cl ZINC000009864274 571288918 /nfs/dbraw/zinc/28/89/18/571288918.db2.gz SGOMEKGWTGHHSL-UHFFFAOYSA-N 0 0 407.326 4.963 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@H]2c2cccs2)n1 ZINC000010399441 571301941 /nfs/dbraw/zinc/30/19/41/571301941.db2.gz ITFCOTOSXXCZML-AWEZNQCLSA-N 0 0 411.474 4.798 50 30 HJEARN COc1cc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)ccc1O ZINC000004410002 571308211 /nfs/dbraw/zinc/30/82/11/571308211.db2.gz BQFWKGVAXVOZST-DJKKODMXSA-N 0 0 404.289 4.733 50 30 HJEARN N#Cc1c2nc3ccccc3n2c(N2CCN(c3ccccc3)CC2)c2c1CCCC2 ZINC000000642445 132229541 /nfs/dbraw/zinc/22/95/41/132229541.db2.gz CBBVHNXQWVJOOD-UHFFFAOYSA-N 0 0 407.521 4.565 50 30 HJEARN C#CCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1OCC ZINC000036832177 518318621 /nfs/dbraw/zinc/31/86/21/518318621.db2.gz KUHRDTLKUMLZFS-NTUHNPAUSA-N 0 0 406.482 4.523 50 30 HJEARN C#CCOc1ccc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1OCC ZINC000096765383 518320995 /nfs/dbraw/zinc/32/09/95/518320995.db2.gz KUHRDTLKUMLZFS-QPEQYQDCSA-N 0 0 406.482 4.523 50 30 HJEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 ZINC000001074042 518352300 /nfs/dbraw/zinc/35/23/00/518352300.db2.gz FHENWUJNWCXEPA-IBGZPJMESA-N 0 0 420.822 4.600 50 30 HJEARN C=C(C)Cn1c(SCC(=C)Br)nc2sc3c(c2c1=O)CCCC3 ZINC000027530863 518638599 /nfs/dbraw/zinc/63/85/99/518638599.db2.gz VOCXRBDKJZKRDF-UHFFFAOYSA-N 0 0 411.390 4.914 50 30 HJEARN C=CCCO[C@H](C)C(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl ZINC000060350632 518708567 /nfs/dbraw/zinc/70/85/67/518708567.db2.gz TYVZKOFRAOWVIH-GFCCVEGCSA-N 0 0 401.816 4.773 50 30 HJEARN C=CCN(C(=O)CCc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 ZINC000021973810 518732187 /nfs/dbraw/zinc/73/21/87/518732187.db2.gz BRJFCMOVMFUIOP-UHFFFAOYSA-N 0 0 406.507 4.733 50 30 HJEARN C=CCN(C(=O)c1ccc(C)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000036005010 518737380 /nfs/dbraw/zinc/73/73/80/518737380.db2.gz IAEVDSBDMUJORR-LJQANCHMSA-N 0 0 424.541 4.510 50 30 HJEARN C=CCN(C(=O)c1cccc(Cn2ccnc2)c1)c1nc(-c2ccccc2)cs1 ZINC000032932117 518738621 /nfs/dbraw/zinc/73/86/21/518738621.db2.gz BJVPKCVCNSFCLM-UHFFFAOYSA-N 0 0 400.507 4.888 50 30 HJEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccccc1 ZINC000036115008 518795376 /nfs/dbraw/zinc/79/53/76/518795376.db2.gz LXEKGWBLCLNRIS-UHFFFAOYSA-N 0 0 424.522 4.568 50 30 HJEARN C=CCN(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)c1ccc(OC)cc1 ZINC000036106291 518796620 /nfs/dbraw/zinc/79/66/20/518796620.db2.gz WEHZRNFZFPIIEW-UHFFFAOYSA-N 0 0 424.522 4.568 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)c2cccs2)cc1 ZINC000037557019 518900768 /nfs/dbraw/zinc/90/07/68/518900768.db2.gz CTCUIVSMGSREOY-UHFFFAOYSA-N 0 0 404.535 4.748 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)cc3F)cc2F)n1 ZINC000034713389 518947454 /nfs/dbraw/zinc/94/74/54/518947454.db2.gz IWDNIHMLSLNLQV-UHFFFAOYSA-N 0 0 404.413 4.722 50 30 HJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1 ZINC000021725271 519074406 /nfs/dbraw/zinc/07/44/06/519074406.db2.gz KMHLQXVOVYBEHG-OAHLLOKOSA-N 0 0 402.479 4.521 50 30 HJEARN C=CCc1ccc(OCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(OC)c1 ZINC000008103575 519134291 /nfs/dbraw/zinc/13/42/91/519134291.db2.gz HOASMQSHGMRRMR-SFHVURJKSA-N 0 0 422.550 4.818 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000019297735 519256409 /nfs/dbraw/zinc/25/64/09/519256409.db2.gz KKKHWLLJYQYUJW-UKRRQHHQSA-N 0 0 418.632 4.570 50 30 HJEARN CC(=CCc1ccccc1)N=Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1 ZINC000008456263 519346469 /nfs/dbraw/zinc/34/64/69/519346469.db2.gz IGIZJMOCGLLQTO-MMJMHBKGSA-N 0 0 424.512 4.919 50 30 HJEARN CC(C)c1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000001261935 519839413 /nfs/dbraw/zinc/83/94/13/519839413.db2.gz YJOTYNZUFSLNEY-GOSISDBHSA-N 0 0 413.477 4.680 50 30 HJEARN CCCC(=O)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000001234031 519862054 /nfs/dbraw/zinc/86/20/54/519862054.db2.gz VYHJITGGLGRCIM-KRWDZBQOSA-N 0 0 412.313 4.817 50 30 HJEARN CCCCCCCC(=O)N(Cc1ccco1)Cc1ccc(OS(=O)(=O)CC)cc1 ZINC000102991628 519962132 /nfs/dbraw/zinc/96/21/32/519962132.db2.gz GUEFXUKVXVWUSY-UHFFFAOYSA-N 0 0 421.559 4.897 50 30 HJEARN CC/N=C1\S/C(=C/c2ccc(OCCOc3ccc(C)cc3)cc2)C(=O)N1CC ZINC000033349586 520205766 /nfs/dbraw/zinc/20/57/66/520205766.db2.gz HTPHWWNCWDGDBD-RERTVAKNSA-N 0 0 410.539 4.765 50 30 HJEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CC)CC)C2=O)c2cc(OC)ccc21 ZINC000028182790 520740638 /nfs/dbraw/zinc/74/06/38/520740638.db2.gz YUVCHTLMUHXDEE-FMCGGJTJSA-N 0 0 420.509 4.833 50 30 HJEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O ZINC000006819424 520776150 /nfs/dbraw/zinc/77/61/50/520776150.db2.gz YIFCCCRFFMMKSL-STQMWFEESA-N 0 0 417.914 4.510 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019867045 520814690 /nfs/dbraw/zinc/81/46/90/520814690.db2.gz JYCCKJQLNGQOJY-GBXCKJPGSA-N 0 0 401.506 5.000 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019315118 520818888 /nfs/dbraw/zinc/81/88/88/520818888.db2.gz AOTAPFQWUZIGPJ-NRFANRHFSA-N 0 0 424.497 4.685 50 30 HJEARN CCOc1ccc(CC(=O)C2=C(N3CCCCC3)CC(C)(C)CC2=O)cc1OCC ZINC000001425469 520932469 /nfs/dbraw/zinc/93/24/69/520932469.db2.gz PPCCPSADUFGPLZ-UHFFFAOYSA-N 0 0 413.558 4.725 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)c(F)c1 ZINC000097104990 521090758 /nfs/dbraw/zinc/09/07/58/521090758.db2.gz KBEUVHCLKVLHMO-UTKZUKDTSA-N 0 0 402.849 4.807 50 30 HJEARN CCOC(=O)c1c(NC(=O)[C@H](C)CC)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023304956 521411701 /nfs/dbraw/zinc/41/17/01/521411701.db2.gz QRBSZOYLEAQETM-CMJOXMDJSA-N 0 0 410.539 4.860 50 30 HJEARN CCOC(=O)c1c2c(sc1NC(=O)c1ccco1)C[C@@](C#N)(c1ccccc1)CC2 ZINC000000751975 521418885 /nfs/dbraw/zinc/41/88/85/521418885.db2.gz PWJPURTUKSGRHM-QHCPKHFHSA-N 0 0 420.490 4.720 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(C)c2)c(C)n1 ZINC000032972900 521649824 /nfs/dbraw/zinc/64/98/24/521649824.db2.gz XVFPDXSRDMOJAU-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN COc1cc(/C=C/C(=O)c2ccc(OC(=O)c3cccs3)cc2)cc(OC)c1OC ZINC000009034038 521939247 /nfs/dbraw/zinc/93/92/47/521939247.db2.gz VRCZZXMSNRWHFI-IZZDOVSWSA-N 0 0 424.474 4.889 50 30 biogenic HJEARN CN(C)[C@@H](CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1Cl ZINC000023080325 522007465 /nfs/dbraw/zinc/00/74/65/522007465.db2.gz UPBSSVRCLPPHSP-OTOIZHKDSA-N 0 0 420.944 4.641 50 30 HJEARN COc1cc(CN=Nc2nccs2)cc(Br)c1OCc1ccccc1 ZINC000031833926 522007833 /nfs/dbraw/zinc/00/78/33/522007833.db2.gz UZEMPRKJCKIXTG-NHDPSOOVSA-N 0 0 418.316 4.939 50 30 HJEARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000018006866 522511686 /nfs/dbraw/zinc/51/16/86/522511686.db2.gz XJYRTQDAZRBGBZ-UHFFFAOYSA-N 0 0 422.300 4.574 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000019770312 522883484 /nfs/dbraw/zinc/88/34/84/522883484.db2.gz WVTRIZUMGGLEJA-ZHRRBRCNSA-N 0 0 423.896 4.580 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)c(F)c1 ZINC000019799697 522883874 /nfs/dbraw/zinc/88/38/74/522883874.db2.gz WAYXGLQGJURRTP-RBZFPXEDSA-N 0 0 415.461 4.561 50 30 HJEARN COc1ccc(/C=C2\C(=O)/C(=C\c3ccc(OC)c(O)c3)c3ccccc32)cc1O ZINC000017838088 523415971 /nfs/dbraw/zinc/41/59/71/523415971.db2.gz OZNUSJWABOKRPY-YZLQMOBTSA-N 0 0 400.430 4.779 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1 ZINC000020646935 523420836 /nfs/dbraw/zinc/42/08/36/523420836.db2.gz XVNJBHAHCONFDC-PBVJIJQYSA-N 0 0 423.509 4.504 50 30 HJEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2cccc3ccccc32)cc1 ZINC000051366783 523440616 /nfs/dbraw/zinc/44/06/16/523440616.db2.gz VWXCDUOXEPICLJ-HDKOPHNOSA-N 0 0 403.507 4.702 50 30 HJEARN COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984186 523571300 /nfs/dbraw/zinc/57/13/00/523571300.db2.gz DPODUPULWBNSQZ-UHFFFAOYSA-N 0 0 419.502 4.962 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cc(C)ccc2C)c1C ZINC000032973238 523634561 /nfs/dbraw/zinc/63/45/61/523634561.db2.gz LVXSVKYUTWHGHG-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cccc(C)c2C)c1C ZINC000032973389 523635311 /nfs/dbraw/zinc/63/53/11/523635311.db2.gz UAUBMUGZLPKTDK-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2cccc(C)c2C)c1C ZINC000032972105 523638514 /nfs/dbraw/zinc/63/85/14/523638514.db2.gz TZBMJGLPYXIIAH-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2cc(C)ccc2C)c1C ZINC000032972208 523639602 /nfs/dbraw/zinc/63/96/02/523639602.db2.gz APILCUZTLZSVAC-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN COc1ccc(CCNc2nc(-c3ccco3)c3c(c2C#N)CCCC3)cc1OC ZINC000020591022 523978401 /nfs/dbraw/zinc/97/84/01/523978401.db2.gz LXWPEKHQONWBJF-UHFFFAOYSA-N 0 0 403.482 4.764 50 30 HJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000034706981 524035154 /nfs/dbraw/zinc/03/51/54/524035154.db2.gz NYZXRJIRBLCYAX-DFEHQXHXSA-N 0 0 400.522 4.748 50 30 HJEARN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182451 524115483 /nfs/dbraw/zinc/11/54/83/524115483.db2.gz OFZIQMLPDKGXPI-GEWRUKCFSA-N 0 0 402.494 4.875 50 30 HJEARN COc1ccc(C[C@@](C#N)(CC(=O)Nc2ccccc2)c2nc3ccccc3[nH]2)cc1 ZINC000008746510 524142645 /nfs/dbraw/zinc/14/26/45/524142645.db2.gz UAGUGXBZLJTEDL-VWLOTQADSA-N 0 0 410.477 4.604 50 30 HJEARN Cc1cccc(C(=O)Nc2nnc(/N=C/c3ccc(Br)s3)s2)c1 ZINC000100808899 524223065 /nfs/dbraw/zinc/22/30/65/524223065.db2.gz XKXKCCWDAGUONT-CAOOACKPSA-N 0 0 407.318 4.673 50 30 HJEARN COc1ccccc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000051366788 524324180 /nfs/dbraw/zinc/32/41/80/524324180.db2.gz ZVGBBXYACOJTPT-HDKOPHNOSA-N 0 0 403.507 4.702 50 30 HJEARN Cc1cc(C)cc(C(=O)Nc2nnc(/N=C/c3ccc(Br)s3)s2)c1 ZINC000001511688 524371279 /nfs/dbraw/zinc/37/12/79/524371279.db2.gz XJNCEHYJEZWVGO-QGMBQPNBSA-N 0 0 421.345 4.982 50 30 HJEARN COc1ccccc1NC(=O)COc1nc(C2CCCCC2)c2c(c1C#N)CCC2 ZINC000032074904 524598011 /nfs/dbraw/zinc/59/80/11/524598011.db2.gz OJWRJEHDVXCZBB-UHFFFAOYSA-N 0 0 405.498 4.516 50 30 HJEARN COc1ccc(SCc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)cc1 ZINC000009245690 525105059 /nfs/dbraw/zinc/10/50/59/525105059.db2.gz VDJDLADDCMEWCG-UHFFFAOYSA-N 0 0 419.531 4.949 50 30 HJEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1cccs1)C1C(=O)CCCC1=N2 ZINC000013123639 525186248 /nfs/dbraw/zinc/18/62/48/525186248.db2.gz HUPQEHWNRMOCQP-IBGZPJMESA-N 0 0 408.552 4.962 50 30 HJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4Cl)nn32)cc1 ZINC000032816953 525393958 /nfs/dbraw/zinc/39/39/58/525393958.db2.gz WSZQDMOVEHBUCI-FQEVSTJZSA-N 0 0 406.873 4.629 50 30 HJEARN COc1cccc(/C=C2\C(C)=NN(c3ccc(Cl)c(Cl)c3)C2=O)c1OCC#N ZINC000100540786 525765003 /nfs/dbraw/zinc/76/50/03/525765003.db2.gz YXBOJLKJAHDDSE-XNTDXEJSSA-N 0 0 416.264 4.710 50 30 HJEARN Cc1ccsc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O ZINC000013654145 525815856 /nfs/dbraw/zinc/81/58/56/525815856.db2.gz ZPNQFNHZNFDBTK-WQRHYEAKSA-N 0 0 416.451 4.580 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccc(Cl)cc1 ZINC000009184531 526443645 /nfs/dbraw/zinc/44/36/45/526443645.db2.gz IOUKNQHBHIBQHM-FBHDLOMBSA-N 0 0 420.804 4.904 50 30 HJEARN O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(C#Cc2cccs2)c1 ZINC000032907520 526505747 /nfs/dbraw/zinc/50/57/47/526505747.db2.gz OMPOHTWGCQWWCJ-UHFFFAOYSA-N 0 0 408.910 4.560 50 30 HJEARN N#C[C@]1([N+](=O)[O-])[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]21 ZINC000033681835 526515764 /nfs/dbraw/zinc/51/57/64/526515764.db2.gz LJZAIKHZLGVBQT-YUEVXQQWSA-N 0 0 421.456 4.602 50 30 HJEARN N#Cc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984237 526641375 /nfs/dbraw/zinc/64/13/75/526641375.db2.gz NSUTXDFNERITSX-UHFFFAOYSA-N 0 0 420.877 4.861 50 30 HJEARN Cc1occc1-c1nnc(S[C@H](C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)o1 ZINC000036023190 526799339 /nfs/dbraw/zinc/79/93/39/526799339.db2.gz CUIXGKLFZMSDCZ-VCRXTVNUSA-N 0 0 409.511 4.999 50 30 HJEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1F ZINC000000970242 526834241 /nfs/dbraw/zinc/83/42/41/526834241.db2.gz IWFJAVZFDDYBEW-FQEVSTJZSA-N 0 0 407.466 4.708 50 30 HJEARN O=C1C(=NNc2ccccc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000036289557 526949365 /nfs/dbraw/zinc/94/93/65/526949365.db2.gz TZCHDSQHDWZWHL-WCTVFOPTSA-N 0 0 424.548 4.762 50 30 HJEARN O=C(COc1ccc(Oc2ccccn2)cc1)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012527917 526963993 /nfs/dbraw/zinc/96/39/93/526963993.db2.gz YTKOHMXNPQGIQT-UHFFFAOYSA-N 0 0 421.456 4.686 50 30 HJEARN O=C(COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O)OCc1ccccc1 ZINC000012662625 526970262 /nfs/dbraw/zinc/97/02/62/526970262.db2.gz LLNBRFZXBYIZNS-QTLYDGDGSA-N 0 0 412.441 4.981 50 30 biogenic HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Cl)c1)CN(Cc1ccccn1)CO3 ZINC000020646585 527124597 /nfs/dbraw/zinc/12/45/97/527124597.db2.gz IQANSILAWKFBTF-NHDPSOOVSA-N 0 0 404.853 4.703 50 30 HJEARN O=c1c(C=[NH+]C2CCCCCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000001776001 527449170 /nfs/dbraw/zinc/44/91/70/527449170.db2.gz LOBOVLKSMAMAIN-FOKLQQMPSA-N 0 0 408.449 4.936 50 30 HJEARN O=C(NC1CCCCC1)c1c(/N=C/c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 ZINC000018046637 527516329 /nfs/dbraw/zinc/51/63/29/527516329.db2.gz OGRGSAHUBIOUGW-CIAFOILYSA-N 0 0 401.488 4.941 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 ZINC000001170859 527630909 /nfs/dbraw/zinc/63/09/09/527630909.db2.gz FUOLQLBIDSAFPJ-VXIGYJSRSA-N 0 0 417.892 4.747 50 30 HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1ccccc1F ZINC000032943463 527659877 /nfs/dbraw/zinc/65/98/77/527659877.db2.gz WYNFWYDQKWMPJZ-UHFFFAOYSA-N 0 0 418.447 4.887 50 30 HJEARN O=C(c1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000101774679 527663322 /nfs/dbraw/zinc/66/33/22/527663322.db2.gz PULRMCKDIKIMHK-FWOYJBNGSA-N 0 0 418.369 4.895 50 30 HJEARN C=CCn1c(COC(C)(C)C)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000000643809 557034070 /nfs/dbraw/zinc/03/40/70/557034070.db2.gz RCMDZCOTOICTCJ-UHFFFAOYSA-N 0 0 424.364 4.517 50 30 HJEARN CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000844430 557098633 /nfs/dbraw/zinc/09/86/33/557098633.db2.gz BNCOQZLALVQJHX-XMMPIXPASA-N 0 0 417.505 4.797 50 30 HJEARN COc1ccc(OC)c([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)c1 ZINC000000869118 557106850 /nfs/dbraw/zinc/10/68/50/557106850.db2.gz PUESNZZHZMBZHP-NRFANRHFSA-N 0 0 415.489 4.641 50 30 HJEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000001050981 557159791 /nfs/dbraw/zinc/15/97/91/557159791.db2.gz QNQVCTTWQMACNC-ZPKJPUMHSA-N 0 0 401.491 4.852 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(F)ccc1F ZINC000001148939 557209679 /nfs/dbraw/zinc/20/96/79/557209679.db2.gz JQPKVNIPHZZXAQ-FKIZINRSSA-N 0 0 415.461 4.561 50 30 HJEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001169942 557223284 /nfs/dbraw/zinc/22/32/84/557223284.db2.gz QPZSNYQPNHCAPM-QHCPKHFHSA-N 0 0 405.454 4.902 50 30 HJEARN COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(Br)cc3)C2)cc1OC ZINC000001177679 557228733 /nfs/dbraw/zinc/22/87/33/557228733.db2.gz KZTFQHFSVAAXFD-CQSZACIVSA-N 0 0 402.288 4.909 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000001445753 557265933 /nfs/dbraw/zinc/26/59/33/557265933.db2.gz GOLKKJBPZSEXAZ-OAQYLSRUSA-N 0 0 403.503 4.878 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C ZINC000002190432 557325126 /nfs/dbraw/zinc/32/51/26/557325126.db2.gz UXDDOWVTZZIQDC-OAQYLSRUSA-N 0 0 413.583 4.895 50 30 HJEARN CCOc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)ccc1O ZINC000002255546 557331871 /nfs/dbraw/zinc/33/18/71/557331871.db2.gz MUVCWHXGQCIENK-AWQFTUOYSA-N 0 0 409.298 4.527 50 30 HJEARN CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1 ZINC000002481914 557351398 /nfs/dbraw/zinc/35/13/98/557351398.db2.gz AXTXFINGMUWTRH-JJIBRWJFSA-N 0 0 423.538 4.703 50 30 HJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C ZINC000002796160 557389187 /nfs/dbraw/zinc/38/91/87/557389187.db2.gz XCGHYDJAAMSQJU-QFIPXVFZSA-N 0 0 409.526 4.807 50 30 HJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000004113026 557514955 /nfs/dbraw/zinc/51/49/55/557514955.db2.gz FJONWGZRKCILRU-JOCHJYFZSA-N 0 0 422.912 4.955 50 30 HJEARN S=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)NC1CCCCC1 ZINC000004210051 557528858 /nfs/dbraw/zinc/52/88/58/557528858.db2.gz HQQCEHJAZJROFF-UDWIEESQSA-N 0 0 406.349 4.840 50 30 HJEARN COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(N(C)C)C1=O ZINC000004491595 557559451 /nfs/dbraw/zinc/55/94/51/557559451.db2.gz JDXQGZXFXWGHJV-YACCPEJUSA-N 0 0 403.507 4.929 50 30 HJEARN CCOc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1cccc2ccccc21 ZINC000004551768 557566077 /nfs/dbraw/zinc/56/60/77/557566077.db2.gz IMLVARQOHONYTF-RPPGKUMJSA-N 0 0 406.873 4.945 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccc(F)cc3)C12 ZINC000004575895 557569110 /nfs/dbraw/zinc/56/91/10/557569110.db2.gz JICYACMGBSPISS-FQEVSTJZSA-N 0 0 406.486 4.732 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@H](c3ccccc3)C12 ZINC000004575907 557569407 /nfs/dbraw/zinc/56/94/07/557569407.db2.gz CIMMEVBORHJIKT-HXUWFJFHSA-N 0 0 406.486 4.732 50 30 HJEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 ZINC000004755967 557593780 /nfs/dbraw/zinc/59/37/80/557593780.db2.gz KELNNHYHNPIZMZ-SVXOKJCOSA-N 0 0 423.512 4.692 50 30 HJEARN COc1cccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O ZINC000004977386 557619624 /nfs/dbraw/zinc/61/96/24/557619624.db2.gz GYNJTYMTTRCMAG-ONUIUJJFSA-N 0 0 410.477 4.995 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccco1 ZINC000004978898 557619939 /nfs/dbraw/zinc/61/99/39/557619939.db2.gz GFMWEIZXYNFSMH-QFIPXVFZSA-N 0 0 413.429 4.847 50 30 HJEARN CCc1ccc(C(=O)c2sc3c(c2N)[C@H](c2cccnc2)C(C(C)=O)=C(C)N3)cc1 ZINC000005020236 557626589 /nfs/dbraw/zinc/62/65/89/557626589.db2.gz VZNJBZJXUALUEL-LJQANCHMSA-N 0 0 417.534 4.939 50 30 HJEARN COc1cc(/C=N/N2CCN(c3ccc(C)cc3)CC2)ccc1OCc1ccccc1 ZINC000005025067 557627170 /nfs/dbraw/zinc/62/71/70/557627170.db2.gz XZSQMOJGVROVPD-ZXVVBBHZSA-N 0 0 415.537 4.739 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)nc1 ZINC000005092850 557634983 /nfs/dbraw/zinc/63/49/83/557634983.db2.gz ATWBYXYGFVXYIY-OAQYLSRUSA-N 0 0 407.539 4.694 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccsc2)c1 ZINC000005094498 557635121 /nfs/dbraw/zinc/63/51/21/557635121.db2.gz YPPCCLFUOQYISQ-HXUWFJFHSA-N 0 0 407.539 4.694 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005563582 557662195 /nfs/dbraw/zinc/66/21/95/557662195.db2.gz WFJMUSWQOHIGPL-QHCPKHFHSA-N 0 0 412.489 4.984 50 30 HJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000005563406 557662280 /nfs/dbraw/zinc/66/22/80/557662280.db2.gz PBXMDXUYIOLRNZ-JOCHJYFZSA-N 0 0 414.461 4.652 50 30 HJEARN C/C(=N\OC(=O)c1cnn2c1nc(-c1ccccc1)cc2C(F)F)c1ccccc1 ZINC000005725442 557670962 /nfs/dbraw/zinc/67/09/62/557670962.db2.gz DZQBEFCWWDULRD-MZJWZYIUSA-N 0 0 406.392 4.915 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006187056 557693465 /nfs/dbraw/zinc/69/34/65/557693465.db2.gz BTMDODRPABOATF-QFIPXVFZSA-N 0 0 421.493 4.882 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006782992 557720779 /nfs/dbraw/zinc/72/07/79/557720779.db2.gz ZRQAFAYOYIECQV-HXUWFJFHSA-N 0 0 408.454 4.753 50 30 HJEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O ZINC000006819423 557724899 /nfs/dbraw/zinc/72/48/99/557724899.db2.gz YIFCCCRFFMMKSL-CHWSQXEVSA-N 0 0 417.914 4.510 50 30 HJEARN COCCN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)S/C1=N\c1ccccc1 ZINC000002783300 557758760 /nfs/dbraw/zinc/75/87/60/557758760.db2.gz AJHBCIDKOXWEBH-AZYDPLRBSA-N 0 0 406.429 4.956 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC ZINC000003018599 557781487 /nfs/dbraw/zinc/78/14/87/557781487.db2.gz YBFMAMVSHKMBRP-KRWDZBQOSA-N 0 0 424.324 4.779 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009089424 557822583 /nfs/dbraw/zinc/82/25/83/557822583.db2.gz QTBHHPADFDZFHY-HXUWFJFHSA-N 0 0 408.454 4.753 50 30 HJEARN N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000022808289 557828633 /nfs/dbraw/zinc/82/86/33/557828633.db2.gz XJPGYOAMVMIZKU-UHFFFAOYSA-N 0 0 419.575 4.909 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(F)c1 ZINC000009484423 557844287 /nfs/dbraw/zinc/84/42/87/557844287.db2.gz YNKXCPJFUWSMOG-LJQANCHMSA-N 0 0 403.457 4.505 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000019721047 558259325 /nfs/dbraw/zinc/25/93/25/558259325.db2.gz ABXCCXKATRFDKB-FPOVZHCZSA-N 0 0 400.434 4.637 50 30 HJEARN CCOc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O ZINC000019771430 558279978 /nfs/dbraw/zinc/27/99/78/558279978.db2.gz QEGSDYJHBDLGKO-NHFJDJAPSA-N 0 0 415.537 4.532 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1OC ZINC000019867035 558298900 /nfs/dbraw/zinc/29/89/00/558298900.db2.gz XYYPSQBCWSEZLD-NYHFZMIOSA-N 0 0 423.534 4.681 50 30 HJEARN O=C(/C=C/c1c(Cl)cccc1Cl)c1cc(Br)ccc(=O)c1O ZINC000019909828 558306368 /nfs/dbraw/zinc/30/63/68/558306368.db2.gz LTODMCAFDXMWNU-FNORWQNLSA-N 0 0 400.055 4.718 50 30 HJEARN C=CCn1c(SCc2c(F)cccc2F)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346365 558427615 /nfs/dbraw/zinc/42/76/15/558427615.db2.gz IZOWXBDATBVVDN-UHFFFAOYSA-N 0 0 403.454 4.719 50 30 HJEARN O=c1c2c3c(sc2nc(N/N=C\c2ccccc2)n1-c1ccccc1)CCCC3 ZINC000032620473 558457409 /nfs/dbraw/zinc/45/74/09/558457409.db2.gz SWTLRNFMPCBVLG-IWIPYMOSSA-N 0 0 400.507 4.772 50 30 HJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nccn2-c2ccccc2C)c1 ZINC000010880527 558529928 /nfs/dbraw/zinc/52/99/28/558529928.db2.gz IAHVHQDEBXPGRU-UHFFFAOYSA-N 0 0 404.539 4.837 50 30 HJEARN CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C\C=N\c1ccccc1 ZINC000013562443 558540570 /nfs/dbraw/zinc/54/05/70/558540570.db2.gz COJFQYWIEHIOKA-BCFQCKSHSA-N 0 0 423.460 4.890 50 30 HJEARN CCN(CC)c1nc(N=NCc2ccccc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000004474098 558599206 /nfs/dbraw/zinc/59/92/06/558599206.db2.gz PCONLFUSJZPAJI-OEAKJJBVSA-N 0 0 409.925 4.869 50 30 HJEARN CCN(CC)c1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OC)C2=O)cc1 ZINC000014008885 558612854 /nfs/dbraw/zinc/61/28/54/558612854.db2.gz LUFOURYCCQDSFZ-CYVLTUHYSA-N 0 0 408.523 4.686 50 30 HJEARN C=CCN(C(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12)c1ccccc1 ZINC000004563395 558733044 /nfs/dbraw/zinc/73/30/44/558733044.db2.gz ANGNJLXEPYGSJO-UHFFFAOYSA-N 0 0 420.509 4.508 50 30 HJEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1c(Cl)cccc1Cl ZINC000015987692 558765549 /nfs/dbraw/zinc/76/55/49/558765549.db2.gz FEXGDGJDKCAICW-UFFVCSGVSA-N 0 0 415.309 4.813 50 30 HJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016779353 558806687 /nfs/dbraw/zinc/80/66/87/558806687.db2.gz FJLKXDGHHQUPSJ-QGZVFWFLSA-N 0 0 409.555 4.863 50 30 HJEARN COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSCc1ccco1 ZINC000017091213 558819860 /nfs/dbraw/zinc/81/98/60/558819860.db2.gz MBHVDYFJUKJCHZ-LPYMAVHISA-N 0 0 417.600 4.852 50 30 HJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1 ZINC000018082890 558830785 /nfs/dbraw/zinc/83/07/85/558830785.db2.gz MJMHENLCLDPQAZ-JOCHJYFZSA-N 0 0 416.452 4.616 50 30 HJEARN COc1ccc2ccc(OC)c(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)c2c1 ZINC000018255113 558835097 /nfs/dbraw/zinc/83/50/97/558835097.db2.gz ODVCYCYWKZSYNZ-UDWIEESQSA-N 0 0 408.454 4.888 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1 ZINC000013548610 558843061 /nfs/dbraw/zinc/84/30/61/558843061.db2.gz WVFZJHCCFCTIOV-KSFYIVLOSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1 ZINC000004689280 558899200 /nfs/dbraw/zinc/89/92/00/558899200.db2.gz NVNJMFVZNOUZNV-WGARJPEWSA-N 0 0 421.526 4.557 50 30 HJEARN CCc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000033173633 558901764 /nfs/dbraw/zinc/90/17/64/558901764.db2.gz YEYDVYPXHPZPTA-UHFFFAOYSA-N 0 0 421.400 4.595 50 30 HJEARN Cc1nc(CSc2ccc(C(=O)Nc3n[nH]c(-c4ccncc4)n3)cc2)cs1 ZINC000058159184 558904400 /nfs/dbraw/zinc/90/44/00/558904400.db2.gz XOBOGWQZZQQGSZ-UHFFFAOYSA-N 0 0 408.512 4.560 50 30 HJEARN CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12 ZINC000059528169 558937232 /nfs/dbraw/zinc/93/72/32/558937232.db2.gz LXMSZDCAJNLERA-GNSLJVCWSA-N 0 0 416.583 4.852 50 30 HJEARN Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000060136460 558941246 /nfs/dbraw/zinc/94/12/46/558941246.db2.gz WRQFPXYPOKLOAP-UHFFFAOYSA-N 0 0 422.300 4.697 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 ZINC000096602736 558981790 /nfs/dbraw/zinc/98/17/90/558981790.db2.gz SEPZVQQCGLKKGH-AKNQKSQZSA-N 0 0 417.892 4.747 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(CC)cc1 ZINC000097104927 558993776 /nfs/dbraw/zinc/99/37/76/558993776.db2.gz KAZWEUZOVIZPCS-URXFXBBRSA-N 0 0 408.494 4.586 50 30 HJEARN Cc1ccccc1-c1nnc(COc2ccc(NC(=O)c3cccc(C#N)c3)cc2)o1 ZINC000033308359 559052520 /nfs/dbraw/zinc/05/25/20/559052520.db2.gz GJIVNLCUSCHKRN-UHFFFAOYSA-N 0 0 410.433 4.748 50 30 HJEARN CCOC(=O)c1cc2c(nc1C)-c1ccc([N+](=O)[O-])cc1/C2=N\c1ccc(OC)cc1 ZINC000004762771 559054115 /nfs/dbraw/zinc/05/41/15/559054115.db2.gz KMRQQMJWOOFCRG-YYDJUVGSSA-N 0 0 417.421 4.633 50 30 HJEARN CC(C)COC[C@@H]1C[C@@H](CC(C)N=Nc2nc(-c3ccccc3)cs2)C(=O)O1 ZINC000004813776 559075165 /nfs/dbraw/zinc/07/51/65/559075165.db2.gz ORHYDDJLRVSJJL-XDSIONBOSA-N 0 0 401.532 4.592 50 30 HJEARN FC(F)C(F)(F)CO[C@](F)(Br)[C@@](F)(Br)C(F)(F)F ZINC000095676634 559087854 /nfs/dbraw/zinc/08/78/54/559087854.db2.gz IQOBRELAYPOQIZ-WHFBIAKZSA-N 0 0 421.879 4.545 50 30 HJEARN O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1 ZINC000097972636 559125357 /nfs/dbraw/zinc/12/53/57/559125357.db2.gz RXIRMELNHJXNOL-UHFFFAOYSA-N 0 0 405.266 4.803 50 30 HJEARN Oc1ccc(Br)cc1/C=N/c1ccccc1I ZINC000100456765 559135471 /nfs/dbraw/zinc/13/54/71/559135471.db2.gz UJBDPDSNLAIHJW-LZYBPNLTSA-N 0 0 402.029 4.510 50 30 HJEARN CN(C)C=[NH+]C([O-])=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000100256153 559190265 /nfs/dbraw/zinc/19/02/65/559190265.db2.gz MJJRVVZTAMLJLH-UUCQMEITSA-N 0 0 404.219 4.656 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)c1cccs1 ZINC000004877662 559195616 /nfs/dbraw/zinc/19/56/16/559195616.db2.gz KGDOZARBSBFNOU-UHFFFAOYSA-N 0 0 408.523 4.507 50 30 HJEARN CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000004955216 559216519 /nfs/dbraw/zinc/21/65/19/559216519.db2.gz HYDCBBQJRLGGNY-YGHXBTADSA-N 0 0 410.499 4.619 50 30 HJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2C)C1=O ZINC000005092288 559244092 /nfs/dbraw/zinc/24/40/92/559244092.db2.gz IOFNLCLRZCYJCD-DZRHBTRISA-N 0 0 408.571 4.695 50 30 HJEARN COc1ccc2[nH]c3c(ncn(/N=C/[C@@H](C)Cc4ccc(C(C)(C)C)cc4)c3=O)c2c1 ZINC000005164450 559275765 /nfs/dbraw/zinc/27/57/65/559275765.db2.gz UCXWKCOYRLZGAS-JZNDDVEWSA-N 0 0 416.525 4.897 50 30 HJEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O ZINC000005164960 559278053 /nfs/dbraw/zinc/27/80/53/559278053.db2.gz GBGVDCGNUSTAPV-IPHDDYSGSA-N 0 0 407.249 4.940 50 30 HJEARN Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)cc1 ZINC000005177816 559289143 /nfs/dbraw/zinc/28/91/43/559289143.db2.gz PKXOTTZLOCMFFR-MTJSOVHGSA-N 0 0 401.374 4.739 50 30 HJEARN C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000005234063 560547946 /nfs/dbraw/zinc/54/79/46/560547946.db2.gz YKVXGIBKLJIHJD-MNQDVBFDSA-N 0 0 407.539 4.539 50 30 HJEARN Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4cccc(C#N)c4)cc3)ccc12 ZINC000005262201 560552899 /nfs/dbraw/zinc/55/28/99/560552899.db2.gz MTJALDSGVLEEMP-UHFFFAOYSA-N 0 0 410.429 4.804 50 30 HJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1c(C)n(C)c3cc(C)ccc31)=C2 ZINC000062001378 560565826 /nfs/dbraw/zinc/56/58/26/560565826.db2.gz REVXYHIYNHXLCO-UHFFFAOYSA-N 0 0 404.510 4.524 50 30 biogenic HJEARN C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)C=C1NCCc2cc3c(cc21)OCCCO3 ZINC000005428315 560585899 /nfs/dbraw/zinc/58/58/99/560585899.db2.gz RSPCGHCVRKADGB-DBZAVIBRSA-N 0 0 421.537 4.669 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1sc2ccccc2c1Cl ZINC000003316786 560592209 /nfs/dbraw/zinc/59/22/09/560592209.db2.gz IWXXBEGVOMRGBI-UHFFFAOYSA-N 0 0 405.262 4.875 50 30 HJEARN COc1cc(C=Nn2cn[nH]c2=S)ccc1OCc1c(Cl)cccc1Cl ZINC000005483411 560596436 /nfs/dbraw/zinc/59/64/36/560596436.db2.gz SKTJBCDAEABRBX-ODCIPOBUSA-N 0 0 409.298 4.717 50 30 HJEARN CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCCCC1 ZINC000004918901 560618510 /nfs/dbraw/zinc/61/85/10/560618510.db2.gz YQYUETVPYWARMV-UHFFFAOYSA-N 0 0 408.523 4.657 50 30 HJEARN COc1cc(-c2nc3ccccn3c2N=Cc2c[nH]nc2-c2ccccc2)ccc1O ZINC000005578050 560624944 /nfs/dbraw/zinc/62/49/44/560624944.db2.gz VMDKSSAVTNXHFI-AFUMVMLFSA-N 0 0 409.449 4.856 50 30 HJEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 ZINC000100822152 560758937 /nfs/dbraw/zinc/75/89/37/560758937.db2.gz ACQIHQSPKVLHPD-QLYXXIJNSA-N 0 0 420.465 4.504 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(Cl)cc1 ZINC000101284726 560790611 /nfs/dbraw/zinc/79/06/11/560790611.db2.gz IKVUYOGOYVRUNZ-SFHVURJKSA-N 0 0 403.914 4.519 50 30 HJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=N)S1 ZINC000101498328 560796487 /nfs/dbraw/zinc/79/64/87/560796487.db2.gz CRILUNNLJXJJSZ-PSZZWWBBSA-N 0 0 422.510 4.773 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1ccc(Cl)cc1)[C@H]1CCCN21 ZINC000102407501 560811384 /nfs/dbraw/zinc/81/13/84/560811384.db2.gz BZFLYVSUGVXFCG-QPPBQGQZSA-N 0 0 416.912 4.752 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000102449868 560811713 /nfs/dbraw/zinc/81/17/13/560811713.db2.gz XGHLIVCNSMBELZ-LJQANCHMSA-N 0 0 403.457 4.505 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2Cl)cc1 ZINC000102508278 560812653 /nfs/dbraw/zinc/81/26/53/560812653.db2.gz HZSYRQFBRNVDNF-YDJIHCHBSA-N 0 0 423.852 4.564 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 ZINC000102712182 560822956 /nfs/dbraw/zinc/82/29/56/560822956.db2.gz SFGWQLHTFWLUTM-MOBKVPTQSA-N 0 0 410.429 4.763 50 30 HJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 ZINC000000781124 568415289 /nfs/dbraw/zinc/41/52/89/568415289.db2.gz IMVUBLHQIDQWMY-QHCPKHFHSA-N 0 0 423.459 4.719 50 30 HJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1ccccn1 ZINC000046125561 568428468 /nfs/dbraw/zinc/42/84/68/568428468.db2.gz ZYRARFWBUNCTCN-UHFFFAOYSA-N 0 0 422.916 4.759 50 30 HJEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C(C)C)cc2)c1 ZINC000046127737 568428911 /nfs/dbraw/zinc/42/89/11/568428911.db2.gz HRIDUKCEUZYSRX-UHFFFAOYSA-N 0 0 402.498 4.612 50 30 HJEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)cc1 ZINC000046128588 568429033 /nfs/dbraw/zinc/42/90/33/568429033.db2.gz VDWUXYXMSQSSAY-UHFFFAOYSA-N 0 0 422.916 4.840 50 30 HJEARN CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N ZINC000000786553 568476643 /nfs/dbraw/zinc/47/66/43/568476643.db2.gz BQDOKPSLDBXKBA-UHFFFAOYSA-N 0 0 404.491 4.951 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1C1CCCCC1 ZINC000007764068 568484456 /nfs/dbraw/zinc/48/44/56/568484456.db2.gz NUHASMKHFQVSON-UHFFFAOYSA-N 0 0 424.570 4.614 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000012347608 568494023 /nfs/dbraw/zinc/49/40/23/568494023.db2.gz JDAQKQZENXJBMP-HXUWFJFHSA-N 0 0 415.493 4.895 50 30 HJEARN N#C[C@](/C=C/c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020365314 568601344 /nfs/dbraw/zinc/60/13/44/568601344.db2.gz CBERVMWYNWKPAH-OVKVCFKUSA-N 0 0 407.823 4.518 50 30 HJEARN C=CCN(c1ccccc1)S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000095453289 568615672 /nfs/dbraw/zinc/61/56/72/568615672.db2.gz YWWXJRDCXYWVMW-UHFFFAOYSA-N 0 0 404.688 4.623 50 30 HJEARN CCN1C=C(C(=O)C=Cc2ccc(Br)cc2)[C@H](c2ccccc2)NC1=O ZINC000012389160 568686908 /nfs/dbraw/zinc/68/69/08/568686908.db2.gz WZEGEKWYKPNZTN-YPNIWSFNSA-N 0 0 411.299 4.702 50 30 HJEARN COc1ccc(CCNc2c3c(c(C#N)c4nc5ccccc5n42)CCC3)cc1OC ZINC000000945520 568752950 /nfs/dbraw/zinc/75/29/50/568752950.db2.gz QZZOINDCOUAPQF-UHFFFAOYSA-N 0 0 412.493 4.520 50 30 HJEARN O=[N+]([O-])c1cccc(C=Nc2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1 ZINC000254791675 568756788 /nfs/dbraw/zinc/75/67/88/568756788.db2.gz MMOHJTQWTMVKDG-UHFFFAOYSA-N 0 0 407.342 4.905 50 30 HJEARN N#Cc1ccc(CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 ZINC000001076999 568765441 /nfs/dbraw/zinc/76/54/41/568765441.db2.gz WDWIVROOAIZBRC-UHFFFAOYSA-N 0 0 402.479 4.662 50 30 HJEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000001068115 568766852 /nfs/dbraw/zinc/76/68/52/568766852.db2.gz VDPYSWFUAYKLLP-HXUWFJFHSA-N 0 0 407.466 4.708 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1ccccc1 ZINC000001080023 568767435 /nfs/dbraw/zinc/76/74/35/568767435.db2.gz NXJYWPJCNNHJSB-AZUAARDMSA-N 0 0 403.400 4.937 50 30 HJEARN COC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@@H]1c1ccc(OC)cc1 ZINC000001080018 568767489 /nfs/dbraw/zinc/76/74/89/568767489.db2.gz HWJJOBKUNHIIFR-UYAOXDASSA-N 0 0 419.399 4.556 50 30 HJEARN O=C(/C=C\c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1ccccc1 ZINC000015134708 568775031 /nfs/dbraw/zinc/77/50/31/568775031.db2.gz VIYYIAKMLDYGJS-KTKRTIGZSA-N 0 0 417.377 4.651 50 30 HJEARN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000002492611 568776052 /nfs/dbraw/zinc/77/60/52/568776052.db2.gz ASNAYTXFHYEQRE-BJUXRVGASA-N 0 0 417.893 4.625 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3cccc4ccccc43)sc2C1 ZINC000002617386 568786022 /nfs/dbraw/zinc/78/60/22/568786022.db2.gz KYAWYIHFUHLMPZ-HNNXBMFYSA-N 0 0 418.518 4.622 50 30 HJEARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1C#N ZINC000002633900 568791531 /nfs/dbraw/zinc/79/15/31/568791531.db2.gz DNMRAUQLSZPURK-UHFFFAOYSA-N 0 0 412.492 4.542 50 30 HJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000002634904 568791915 /nfs/dbraw/zinc/79/19/15/568791915.db2.gz FKTBLSPBJGGUBX-UHFFFAOYSA-N 0 0 423.501 4.808 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc21 ZINC000002661124 568799166 /nfs/dbraw/zinc/79/91/66/568799166.db2.gz ZKBJGMJSSCYBMA-UHFFFAOYSA-N 0 0 422.485 4.639 50 30 HJEARN COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@@]21C ZINC000257348970 568817722 /nfs/dbraw/zinc/81/77/22/568817722.db2.gz KKMYMCYFRPKELI-HIJOMTLJSA-N 0 0 404.591 4.583 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000001193752 568823127 /nfs/dbraw/zinc/82/31/27/568823127.db2.gz SUGXPVRHFGJIMW-NRFANRHFSA-N 0 0 424.497 4.685 50 30 HJEARN C=CCSC1=NC(C)(C)C[C@@]2(C[C@@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 ZINC000005823676 568824203 /nfs/dbraw/zinc/82/42/03/568824203.db2.gz IFGKIGVDILAGBM-SBUREZEXSA-N 0 0 410.539 4.756 50 30 HJEARN N#Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4)cc3)C2=O)c1 ZINC000034734282 568824612 /nfs/dbraw/zinc/82/46/12/568824612.db2.gz OUUYBPGRQGRKOX-UHFFFAOYSA-N 0 0 410.477 4.643 50 30 HJEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005858973 568826042 /nfs/dbraw/zinc/82/60/42/568826042.db2.gz GTRYGIPEIXGJBS-LSCVHKIXSA-N 0 0 407.249 4.940 50 30 HJEARN N#CCCN(C(=O)COc1ccc(Br)cc1F)c1cccc(Cl)c1 ZINC000005958192 568832439 /nfs/dbraw/zinc/83/24/39/568832439.db2.gz RMSIXOBNEQAUDD-UHFFFAOYSA-N 0 0 411.658 4.567 50 30 HJEARN C=CCOc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 ZINC000004185240 568834158 /nfs/dbraw/zinc/83/41/58/568834158.db2.gz YCTJEJICJBFXKW-UHFFFAOYSA-N 0 0 401.488 4.787 50 30 HJEARN Cc1cccc(/N=C/c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c1 ZINC000003084571 568854284 /nfs/dbraw/zinc/85/42/84/568854284.db2.gz FIWHZCOJCJVYBO-LPYMAVHISA-N 0 0 405.366 4.781 50 30 HJEARN Cc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C#N)cc1 ZINC000003104528 568855764 /nfs/dbraw/zinc/85/57/64/568855764.db2.gz LFUHTHDUBHUKGU-UHFFFAOYSA-N 0 0 410.882 4.605 50 30 HJEARN O=S(=O)(Nc1cccc(C#Cc2ccccn2)c1)c1cc(Cl)cc(Cl)c1 ZINC000012560624 568858267 /nfs/dbraw/zinc/85/82/67/568858267.db2.gz HQQHIDPGOCKSHT-UHFFFAOYSA-N 0 0 403.290 4.589 50 30 HJEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000003636886 568865235 /nfs/dbraw/zinc/86/52/35/568865235.db2.gz RVHHZEWDBLTWCO-IEBWSBKVSA-N 0 0 412.555 4.752 50 30 HJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1C ZINC000003669330 568867316 /nfs/dbraw/zinc/86/73/16/568867316.db2.gz PFGBQLCBJOODAS-SGEDCAFJSA-N 0 0 424.548 4.551 50 30 HJEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1C[C@H]1CCCO1 ZINC000003279529 568871459 /nfs/dbraw/zinc/87/14/59/568871459.db2.gz CXVIIFYRAZNCKC-GOSISDBHSA-N 0 0 422.554 4.522 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCCC[C@@H]1c1nc3ccccc3s1)CCC2 ZINC000058160581 568892642 /nfs/dbraw/zinc/89/26/42/568892642.db2.gz RLCKKVCUAGKMIU-QGZVFWFLSA-N 0 0 422.579 4.884 50 30 HJEARN C=CCn1c(SCc2cc(=O)oc3cc(O)ccc23)nnc1-c1cccc(C)c1 ZINC000003400542 568896619 /nfs/dbraw/zinc/89/66/19/568896619.db2.gz MWXIZITZMKBMME-UHFFFAOYSA-N 0 0 405.479 4.544 50 30 HJEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O ZINC000217613488 568898925 /nfs/dbraw/zinc/89/89/25/568898925.db2.gz YTAOWURRWCZVRR-QGZVFWFLSA-N 0 0 414.417 4.579 50 30 biogenic HJEARN COCCCn1c(C)cc(C(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c1C ZINC000003430075 568901407 /nfs/dbraw/zinc/90/14/07/568901407.db2.gz YZDQIMWWYBLVMU-UHFFFAOYSA-N 0 0 402.494 4.942 50 30 HJEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OC ZINC000217701878 568907329 /nfs/dbraw/zinc/90/73/29/568907329.db2.gz LGQNNQVLXXVVTA-QGZVFWFLSA-N 0 0 420.461 4.960 50 30 biogenic HJEARN CC[C@H](C)c1ccccc1OCCn1cc(/C=N/NC(=S)NC)c2ccccc21 ZINC000001296038 568912978 /nfs/dbraw/zinc/91/29/78/568912978.db2.gz VOXKUOGSHQTSTD-STPJHCLOSA-N 0 0 408.571 4.662 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nnc(-c2ccccc2)o1 ZINC000003534997 568913477 /nfs/dbraw/zinc/91/34/77/568913477.db2.gz XRLBUUHGXNKYGI-UHFFFAOYSA-N 0 0 423.473 4.525 50 30 HJEARN N#Cc1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCC2 ZINC000003616950 568919714 /nfs/dbraw/zinc/91/97/14/568919714.db2.gz PEVDQNVEYFLFEE-UHFFFAOYSA-N 0 0 411.708 4.542 50 30 HJEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000004042507 568935888 /nfs/dbraw/zinc/93/58/88/568935888.db2.gz BMNFJCCIORPLON-SMIHKQSGSA-N 0 0 405.457 4.872 50 30 HJEARN N#Cc1ccc(CN(CC(F)(F)F)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000059265063 568948277 /nfs/dbraw/zinc/94/82/77/568948277.db2.gz QFVVZGCKNZEFAG-UHFFFAOYSA-N 0 0 401.215 4.999 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccccc2OC)c1 ZINC000004279055 568958389 /nfs/dbraw/zinc/95/83/89/568958389.db2.gz FGOQFMCJZIYNOC-SDNWHVSQSA-N 0 0 406.409 4.958 50 30 HJEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc32)nc2sc(CC)cc2c1=O ZINC000007981842 568963693 /nfs/dbraw/zinc/96/36/93/568963693.db2.gz SJTIHUGGROPFOG-UHFFFAOYSA-N 0 0 409.536 4.663 50 30 HJEARN C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 ZINC000008075821 568972559 /nfs/dbraw/zinc/97/25/59/568972559.db2.gz ZTAQKCSSYSXYOY-CQSZACIVSA-N 0 0 415.588 4.507 50 30 HJEARN N#Cc1ccccc1OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 ZINC000008156394 568978082 /nfs/dbraw/zinc/97/80/82/568978082.db2.gz CVVHSCJCWAFZLM-IBGZPJMESA-N 0 0 411.417 4.654 50 30 HJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCC[C@H]2c2cccs2)c1C#N ZINC000008229733 568983523 /nfs/dbraw/zinc/98/35/23/568983523.db2.gz CJKXEUWUCQEFDY-NRFANRHFSA-N 0 0 418.566 4.862 50 30 HJEARN CCOc1cc(C(=O)Oc2ccccc2C#N)ccc1OCCOc1ccccc1 ZINC000008268111 568986310 /nfs/dbraw/zinc/98/63/10/568986310.db2.gz PLFPXJHSRXDKPB-UHFFFAOYSA-N 0 0 403.434 4.634 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000001465794 568990906 /nfs/dbraw/zinc/99/09/06/568990906.db2.gz ATYWPZMPEQTTTP-QHCPKHFHSA-N 0 0 421.468 4.546 50 30 HJEARN C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 ZINC000012053590 568993172 /nfs/dbraw/zinc/99/31/72/568993172.db2.gz QNAHIFCFZNSSNV-LJQANCHMSA-N 0 0 400.950 4.592 50 30 HJEARN C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cccc3cnccc32)on1 ZINC000012596711 568995158 /nfs/dbraw/zinc/99/51/58/568995158.db2.gz NKWRBXJZKRVLJU-UHFFFAOYSA-N 0 0 403.482 4.929 50 30 HJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1c(C)nn(-c2ccccc2)c1C ZINC000008392854 568998572 /nfs/dbraw/zinc/99/85/72/568998572.db2.gz GWQXDIBEPXBMKU-UHFFFAOYSA-N 0 0 417.538 4.756 50 30 HJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nnc1-c1ccoc1C ZINC000014094667 569001832 /nfs/dbraw/zinc/00/18/32/569001832.db2.gz MVTQWXQDSXOVDS-MRXNPFEDSA-N 0 0 410.543 4.619 50 30 HJEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1 ZINC000014961410 569004112 /nfs/dbraw/zinc/00/41/12/569004112.db2.gz VKNDDPAEKFVSLX-DRMXPCRNSA-N 0 0 412.599 4.502 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC ZINC000015010577 569004258 /nfs/dbraw/zinc/00/42/58/569004258.db2.gz DDCMDWHDDUHWMW-UNOMPAQXSA-N 0 0 413.882 4.597 50 30 HJEARN C=C(C)CSc1nn(CC(C)C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 ZINC000015839499 569005157 /nfs/dbraw/zinc/00/51/57/569005157.db2.gz KZKKTEWAAVBNDP-UHFFFAOYSA-N 0 0 408.571 4.716 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O ZINC000000784822 569006000 /nfs/dbraw/zinc/00/60/00/569006000.db2.gz FVGYHIDFXRQFRV-UHFFFAOYSA-N 0 0 419.959 4.645 50 30 HJEARN O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2ccc(C#Cc3ccccc3)s2)n1 ZINC000001039394 569006208 /nfs/dbraw/zinc/00/62/08/569006208.db2.gz LEBSAAQXWFPNOZ-UHFFFAOYSA-N 0 0 424.934 4.902 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC)Nc1ccccc1-2 ZINC000002094641 569006868 /nfs/dbraw/zinc/00/68/68/569006868.db2.gz SRZZBIVTRJRFCX-SFHVURJKSA-N 0 0 412.902 4.982 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)N(C(C)=O)c1ccccc1-2 ZINC000002113715 569006972 /nfs/dbraw/zinc/00/69/72/569006972.db2.gz IBBGCGUGDJCSLA-QFIPXVFZSA-N 0 0 418.522 4.878 50 30 HJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000002215269 569007095 /nfs/dbraw/zinc/00/70/95/569007095.db2.gz ORAIUFUFNAYAMN-UHFFFAOYSA-N 0 0 416.890 4.897 50 30 HJEARN C=CC[C@H](CO)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000071786945 569013092 /nfs/dbraw/zinc/01/30/92/569013092.db2.gz PEYHTEZGGFBISE-NVQXNPDNSA-N 0 0 402.534 4.931 50 30 HJEARN CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@H]1N1CCOCC1 ZINC000015861694 569015589 /nfs/dbraw/zinc/01/55/89/569015589.db2.gz MCFMSLFZRFIMTQ-ICBALBMBSA-N 0 0 420.022 4.946 50 30 HJEARN C[C@@H]1CCCN(CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000006265982 569036115 /nfs/dbraw/zinc/03/61/15/569036115.db2.gz LPRKJRQPJHJQEV-XXQDRHBBSA-N 0 0 401.432 4.862 50 30 HJEARN C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 ZINC000006357555 569045249 /nfs/dbraw/zinc/04/52/49/569045249.db2.gz RLFQEGJIPRWWGC-UHFFFAOYSA-N 0 0 420.582 4.685 50 30 HJEARN CC(C)C(Cl)=NOC(NC(=O)Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000252626335 569051327 /nfs/dbraw/zinc/05/13/27/569051327.db2.gz RAQAWAUWYNVQQR-UHFFFAOYSA-N 0 0 405.726 4.854 50 30 HJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000006445656 569053003 /nfs/dbraw/zinc/05/30/03/569053003.db2.gz YMSLOWUKPVKUNE-FQEVSTJZSA-N 0 0 422.843 4.653 50 30 HJEARN Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1C ZINC000001895264 569057003 /nfs/dbraw/zinc/05/70/03/569057003.db2.gz BVVVCBHLOKTTTD-UHFFFAOYSA-N 0 0 414.581 4.851 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc2ccccc2o1 ZINC000006478866 569059240 /nfs/dbraw/zinc/05/92/40/569059240.db2.gz QCVFXWGZZNXJIU-UHFFFAOYSA-N 0 0 404.495 4.917 50 30 HJEARN Cc1cc(F)ccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc32)CC1 ZINC000064473747 569063848 /nfs/dbraw/zinc/06/38/48/569063848.db2.gz XLTNNIPWWGCEIV-UHFFFAOYSA-N 0 0 406.436 4.548 50 30 HJEARN CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(C)c(C)c2)cc1 ZINC000005050652 569071698 /nfs/dbraw/zinc/07/16/98/569071698.db2.gz KSRFUWMWZUYVSS-UHFFFAOYSA-N 0 0 416.481 4.510 50 30 HJEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(-c3cccc(C)c3)nn21 ZINC000006732450 569103500 /nfs/dbraw/zinc/10/35/00/569103500.db2.gz CHNDVCRKROKMHZ-JOCHJYFZSA-N 0 0 400.482 4.674 50 30 HJEARN CN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000006732568 569103634 /nfs/dbraw/zinc/10/36/34/569103634.db2.gz FHPVGTKHYXLINE-QFIPXVFZSA-N 0 0 413.525 4.669 50 30 HJEARN CCCCCSc1nc2n(n1)[C@H](c1ccccc1OCC)C1C(=O)CCCC1=N2 ZINC000006738242 569106399 /nfs/dbraw/zinc/10/63/99/569106399.db2.gz VWANLWHKBYPRKX-HXUWFJFHSA-N 0 0 412.559 4.981 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccco1 ZINC000002088609 569152094 /nfs/dbraw/zinc/15/20/94/569152094.db2.gz HJEOGJWDUXEFOQ-UUOWRZLLSA-N 0 0 405.494 4.985 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1 ZINC000002088612 569152106 /nfs/dbraw/zinc/15/21/06/569152106.db2.gz HJEOGJWDUXEFOQ-HOYKHHGWSA-N 0 0 405.494 4.985 50 30 HJEARN CC(C)N1c2ccc(C(=O)Nc3cccc(C#N)c3)cc2Sc2ncccc2C1=O ZINC000065241434 569204135 /nfs/dbraw/zinc/20/41/35/569204135.db2.gz OBUQLZABTMDCEB-UHFFFAOYSA-N 0 0 414.490 4.725 50 30 HJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)sc2C1 ZINC000239259393 569231892 /nfs/dbraw/zinc/23/18/92/569231892.db2.gz ZDOLZGLGEBDXGD-JLSDUUJJSA-N 0 0 412.986 6.166 50 30 HJEARN N#Cc1ccccc1/C=C/C(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1 ZINC000065564869 569234339 /nfs/dbraw/zinc/23/43/39/569234339.db2.gz WLTDLHAQEATZRP-CCEZHUSRSA-N 0 0 418.500 4.800 50 30 HJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 ZINC000007427831 569238461 /nfs/dbraw/zinc/23/84/61/569238461.db2.gz CDWUIGCWYLSJRG-QFIPXVFZSA-N 0 0 411.534 4.924 50 30 HJEARN Cc1ccc(C(=O)COC(=O)CCSc2nc(-c3ccccc3)ccc2C#N)cc1 ZINC000013579602 569256435 /nfs/dbraw/zinc/25/64/35/569256435.db2.gz GDOUSJZCFJJXTJ-UHFFFAOYSA-N 0 0 416.502 4.837 50 30 HJEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000089639173 569261712 /nfs/dbraw/zinc/26/17/12/569261712.db2.gz BNMNZJFPJNDTKP-XNTDXEJSSA-N 0 0 422.462 4.600 50 30 HJEARN Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 ZINC000002074980 569272625 /nfs/dbraw/zinc/27/26/25/569272625.db2.gz MVBHVWZYDQFSJR-UHFFFAOYSA-N 0 0 414.690 4.887 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Cl)c2)n1 ZINC000018167114 569282975 /nfs/dbraw/zinc/28/29/75/569282975.db2.gz UDKCAFAKLDXQJF-NRFANRHFSA-N 0 0 407.901 4.650 50 30 HJEARN Cc1ccc(C/N=C/c2c(=O)n3cccc(C)c3nc2NCc2ccc(C)cc2)cc1 ZINC000002712587 569284807 /nfs/dbraw/zinc/28/48/07/569284807.db2.gz ZUKRFFKJUPNKAV-WPWMEQJKSA-N 0 0 410.521 4.851 50 30 HJEARN CCOc1ccc(N=C2S/C(=C/c3cccc(OCC)c3O)C(=O)N2CC)cc1 ZINC000252603968 569297245 /nfs/dbraw/zinc/29/72/45/569297245.db2.gz FVTKMISGPMWXKT-VUARGGTQSA-N 0 0 412.511 4.814 50 30 HJEARN COc1cc(C=Nc2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 ZINC000252621875 569307899 /nfs/dbraw/zinc/30/78/99/569307899.db2.gz NIULEIQNHKCTQB-UHFFFAOYSA-N 0 0 402.494 4.861 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(C)c(C)c2c1=O ZINC000002213628 569308320 /nfs/dbraw/zinc/30/83/20/569308320.db2.gz TYUHRAVFDSASKS-UHFFFAOYSA-N 0 0 419.959 4.645 50 30 HJEARN COc1ccc(-c2nc3ccccc3c(=O)n2N=C/C=C/c2ccccc2)cc1OC ZINC000252630188 569311675 /nfs/dbraw/zinc/31/16/75/569311675.db2.gz UWRQAKMBIVOADY-OZTHODQGSA-N 0 0 411.461 4.628 50 30 HJEARN O=C(Cc1cccc2ccccc21)OCC#CCSc1nnc(-c2ccccc2)o1 ZINC000002258434 569324990 /nfs/dbraw/zinc/32/49/90/569324990.db2.gz BKYXZEWSEKTPPU-UHFFFAOYSA-N 0 0 414.486 4.771 50 30 HJEARN COc1cc(OC)cc(C2C3=C(CCC(C)(C)C3=O)NC3=C2C(=O)C(C)(C)CC3)c1 ZINC000019808717 569363285 /nfs/dbraw/zinc/36/32/85/569363285.db2.gz JKEBWXSVTTZTFO-UHFFFAOYSA-N 0 0 409.526 4.677 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)c(Cl)c1 ZINC000253430523 569368748 /nfs/dbraw/zinc/36/87/48/569368748.db2.gz WOKOMJWXCIFYMU-UWJYYQICSA-N 0 0 402.849 4.807 50 30 HJEARN O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1ccccc1 ZINC000002321650 569375177 /nfs/dbraw/zinc/37/51/77/569375177.db2.gz FZGMGLQLWQUDQA-UHFFFAOYSA-N 0 0 403.821 4.847 50 30 HJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccccc1Cl ZINC000000662194 569384076 /nfs/dbraw/zinc/38/40/76/569384076.db2.gz ZUXOBIUQTMISDQ-UHFFFAOYSA-N 0 0 423.881 4.733 50 30 HJEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009095798 569391534 /nfs/dbraw/zinc/39/15/34/569391534.db2.gz WAYMZVNVAKLXSI-UHFFFAOYSA-N 0 0 418.478 4.566 50 30 HJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2sccc2C)C3=O)cc1 ZINC000002420962 569398111 /nfs/dbraw/zinc/39/81/11/569398111.db2.gz CJLJLCBTPJYNHR-MTJSOVHGSA-N 0 0 406.459 4.943 50 30 HJEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cn2ccccc2c1C#N ZINC000012822466 569403883 /nfs/dbraw/zinc/40/38/83/569403883.db2.gz NBKILQTVTLRLMM-UHFFFAOYSA-N 0 0 409.804 4.924 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c1 ZINC000012860399 569404188 /nfs/dbraw/zinc/40/41/88/569404188.db2.gz CYQZVMUPBGFHFT-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 ZINC000008728419 571108779 /nfs/dbraw/zinc/10/87/79/571108779.db2.gz SPTVHJNRBJKXPM-QHCPKHFHSA-N 0 0 408.461 4.742 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000008836028 571122966 /nfs/dbraw/zinc/12/29/66/571122966.db2.gz WSFBLUVDSGCYDE-LJQANCHMSA-N 0 0 422.481 4.990 50 30 HJEARN Cc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008873373 571130605 /nfs/dbraw/zinc/13/06/05/571130605.db2.gz CAZIRBBXZKSBAF-TWJOJJKGSA-N 0 0 419.484 4.801 50 30 HJEARN Cc1ccc(C)c(-c2nn(CN(C)Cc3cccc(C#N)c3)c(=O)c3ccccc32)c1 ZINC000040083021 571156546 /nfs/dbraw/zinc/15/65/46/571156546.db2.gz ZVYVXJMFWXMYOY-UHFFFAOYSA-N 0 0 408.505 4.642 50 30 HJEARN Cc1cccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)n1 ZINC000040110814 571168964 /nfs/dbraw/zinc/16/89/64/571168964.db2.gz AYUBCKHDMQTFSU-UHFFFAOYSA-N 0 0 402.401 4.580 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1Cl)CN(Cc1ccncc1)CO3 ZINC000008993000 571207662 /nfs/dbraw/zinc/20/76/62/571207662.db2.gz ZIJLICCZCKHIDX-NHDPSOOVSA-N 0 0 404.853 4.703 50 30 HJEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c2ccccc21 ZINC000008993456 571207985 /nfs/dbraw/zinc/20/79/85/571207985.db2.gz ZLHQVBRVTRVWKS-WSDLNYQXSA-N 0 0 419.477 4.998 50 30 HJEARN Cc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 ZINC000009047442 571215659 /nfs/dbraw/zinc/21/56/59/571215659.db2.gz SYBXYLAGODVNEV-QRVIBDJDSA-N 0 0 400.430 4.733 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009110198 571222754 /nfs/dbraw/zinc/22/27/54/571222754.db2.gz TWYLRCYHTQUNPW-QFIPXVFZSA-N 0 0 417.436 4.926 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1 ZINC000009302856 571246042 /nfs/dbraw/zinc/24/60/42/571246042.db2.gz LTPRLFJFCMAJFF-GFCCVEGCSA-N 0 0 419.963 4.669 50 30 HJEARN N#Cc1cccnc1N1CCC([C@H]2CCCCCN2C(=O)Nc2ccccc2)CC1 ZINC000069877969 571248100 /nfs/dbraw/zinc/24/81/00/571248100.db2.gz CACHCKOCJLIBTD-JOCHJYFZSA-N 0 0 403.530 4.646 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1 ZINC000009353776 571250712 /nfs/dbraw/zinc/25/07/12/571250712.db2.gz AOUYBSDPEOKPOW-GOSISDBHSA-N 0 0 412.283 4.522 50 30 HJEARN COc1ccc(CNC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1OC ZINC000009364650 571251842 /nfs/dbraw/zinc/25/18/42/571251842.db2.gz DTNSDBVKVLLZNA-UHFFFAOYSA-N 0 0 418.518 4.798 50 30 HJEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000009367030 571252160 /nfs/dbraw/zinc/25/21/60/571252160.db2.gz NBKRQAUKVCVUTP-UHFFFAOYSA-N 0 0 419.554 4.671 50 30 HJEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)C(C)C)ccc2C1=O ZINC000009420516 571256909 /nfs/dbraw/zinc/25/69/09/571256909.db2.gz WCEZJBPRDIEEFP-NVMNQCDNSA-N 0 0 417.255 4.635 50 30 HJEARN COc1cc(C(=O)/C(=C/c2ccccn2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000009422788 571257454 /nfs/dbraw/zinc/25/74/54/571257454.db2.gz DDRQRVVFHUMWEE-VKAVYKQESA-N 0 0 416.433 4.672 50 30 HJEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)c1 ZINC000009481788 571262035 /nfs/dbraw/zinc/26/20/35/571262035.db2.gz YNCGMBWYLBVJQU-KSEXSDGBSA-N 0 0 402.402 4.619 50 30 HJEARN Cc1ccccc1Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)s1 ZINC000009545845 571267689 /nfs/dbraw/zinc/26/76/89/571267689.db2.gz ILWZSRBKEWAZGV-UHFFFAOYSA-N 0 0 415.931 4.846 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1 ZINC000009956896 571291673 /nfs/dbraw/zinc/29/16/73/571291673.db2.gz RHLUVIRLCADRIB-UHFFFAOYSA-N 0 0 418.444 4.881 50 30 HJEARN CCN1C=C(c2csc(N=NCc3ccco3)n2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000012322975 571307562 /nfs/dbraw/zinc/30/75/62/571307562.db2.gz NUQPUVDHKXVEAE-AZHVYHFMSA-N 0 0 407.499 4.618 50 30 HJEARN O=C1C(=NN=c2[nH]c3ccccc3s2)c2ccccc2N1Cc1ccc(F)cc1 ZINC000004589301 571308039 /nfs/dbraw/zinc/30/80/39/571308039.db2.gz XECXXHZFEYIHOB-QQTULTPQSA-N 0 0 402.454 4.798 50 30 HJEARN O=C(O[C@H]([C@H]1O[C@@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1 ZINC000101357071 571317812 /nfs/dbraw/zinc/31/78/12/571317812.db2.gz SAMJRSOPAYBHRQ-XHNCKOQMSA-N 0 0 412.911 4.720 50 30 HJEARN Cc1cc(N2CCN(c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000000631132 132229344 /nfs/dbraw/zinc/22/93/44/132229344.db2.gz NAQWWDRQWVZGPL-UHFFFAOYSA-N 0 0 401.901 4.648 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009913403 132244282 /nfs/dbraw/zinc/24/42/82/132244282.db2.gz SZVKKJFLSARBFD-UHFFFAOYSA-N 0 0 415.518 4.798 50 30 HJEARN Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1C ZINC000009664357 132342169 /nfs/dbraw/zinc/34/21/69/132342169.db2.gz JLXZCURDXCQVNT-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000055195613 518460252 /nfs/dbraw/zinc/46/02/52/518460252.db2.gz YMGCXYXRPGGKIE-NWJFTTBMSA-N 0 0 404.901 4.502 50 30 HJEARN C/C=C(\C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@](C#N)(c1ccccc1)C2 ZINC000023305619 518485024 /nfs/dbraw/zinc/48/50/24/518485024.db2.gz MJKQGUDVKWDNJG-BDQBNCQGSA-N 0 0 408.523 4.780 50 30 HJEARN C=CCOc1ccc([C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)OC3)cc1 ZINC000035143161 519042932 /nfs/dbraw/zinc/04/29/32/519042932.db2.gz OSAWHHYFNDPFDQ-SFHVURJKSA-N 0 0 409.869 4.545 50 30 HJEARN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000019594697 519048721 /nfs/dbraw/zinc/04/87/21/519048721.db2.gz VOSOPYMHXCNAQZ-HXUWFJFHSA-N 0 0 421.880 4.646 50 30 HJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 ZINC000021177653 519048927 /nfs/dbraw/zinc/04/89/27/519048927.db2.gz HCYDJTATJPBHSF-QGZVFWFLSA-N 0 0 416.506 4.829 50 30 HJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033810392 519080375 /nfs/dbraw/zinc/08/03/75/519080375.db2.gz DHAFEWBOIFKTDO-KRWDZBQOSA-N 0 0 407.539 4.557 50 30 HJEARN C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCC ZINC000008425701 519081156 /nfs/dbraw/zinc/08/11/56/519081156.db2.gz FAXJTJDPUQIRAE-UHFFFAOYSA-N 0 0 406.596 4.622 50 30 HJEARN C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@@](C)(CC)C3 ZINC000001835430 519083520 /nfs/dbraw/zinc/08/35/20/519083520.db2.gz JNZNZRMZWFLBHH-QHCPKHFHSA-N 0 0 407.539 4.609 50 30 HJEARN C=CCn1c(=O)c2c(nc1SCc1ccc3c(c1)OCO3)sc1c2CCCC1 ZINC000000628693 519156319 /nfs/dbraw/zinc/15/63/19/519156319.db2.gz VFMHKZHLCVCFEU-UHFFFAOYSA-N 0 0 412.536 4.544 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc2ccccc2o1 ZINC000009245008 519189936 /nfs/dbraw/zinc/18/99/36/519189936.db2.gz JQOYOCBUWWDZKV-UHFFFAOYSA-N 0 0 423.469 4.903 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 ZINC000009304416 519217690 /nfs/dbraw/zinc/21/76/90/519217690.db2.gz CXVIBOLNAVRBER-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C\c3cc(OC)cc(OC)c3)c12 ZINC000096925845 519266957 /nfs/dbraw/zinc/26/69/57/519266957.db2.gz ILAXGISVQIBQEX-KHPPLWFESA-N 0 0 401.466 4.697 50 30 HJEARN CC(=O)/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1 ZINC000025388219 519353038 /nfs/dbraw/zinc/35/30/38/519353038.db2.gz IHIPEPSYJRIKJM-GZTJUZNOSA-N 0 0 423.425 4.530 50 30 HJEARN CC(=O)Nc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000028051717 519733410 /nfs/dbraw/zinc/73/34/10/519733410.db2.gz BZGVQMMHRKZCDF-WZONZLPQSA-N 0 0 413.477 4.900 50 30 HJEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC ZINC000100683085 520014228 /nfs/dbraw/zinc/01/42/28/520014228.db2.gz XWJHWJOCKYWPER-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN CCCOc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1 ZINC000239174022 520340890 /nfs/dbraw/zinc/34/08/90/520340890.db2.gz PDELRUUPPXBMPP-UHFFFAOYSA-N 0 0 407.326 5.212 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 ZINC000019761494 520498833 /nfs/dbraw/zinc/49/88/33/520498833.db2.gz ZVWSSVIBEGVRFU-FDDCHVKYSA-N 0 0 405.469 4.750 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036258498 520533364 /nfs/dbraw/zinc/53/33/64/520533364.db2.gz HSJDCBCVWDLGMF-LFIBNONCSA-N 0 0 415.898 4.898 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccccc2C(F)(F)F)C1=O ZINC000007332295 520536803 /nfs/dbraw/zinc/53/68/03/520536803.db2.gz UAIAFDNHEPACMZ-VBKFSLOCSA-N 0 0 403.356 4.532 50 30 HJEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000020647292 520741140 /nfs/dbraw/zinc/74/11/40/520741140.db2.gz PDGWBFXFJYJKJI-WQRHYEAKSA-N 0 0 402.288 4.613 50 30 HJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1C ZINC000026779487 520881251 /nfs/dbraw/zinc/88/12/51/520881251.db2.gz QKQJSMYQQCFFKL-QFIPXVFZSA-N 0 0 414.461 4.572 50 30 HJEARN CCOC(=O)c1c(NC(=O)[C@@H](C)CC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023304957 521411325 /nfs/dbraw/zinc/41/13/25/521411325.db2.gz QRBSZOYLEAQETM-NPMXOYFQSA-N 0 0 410.539 4.860 50 30 HJEARN CCOC(=O)c1nn(-c2ccccc2)cc1CN=Nc1nc(-c2ccccc2)cs1 ZINC000096306074 521601559 /nfs/dbraw/zinc/60/15/59/521601559.db2.gz YZSNCFORIDVLCC-YDZHTSKRSA-N 0 0 417.494 4.619 50 30 HJEARN COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)NC2=O)cc(Cl)c1OC ZINC000096663348 521951475 /nfs/dbraw/zinc/95/14/75/521951475.db2.gz WKWKXZJCDFLPAX-MHWRWJLKSA-N 0 0 402.903 4.866 50 30 HJEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1)CC2 ZINC000037212953 523039779 /nfs/dbraw/zinc/03/97/79/523039779.db2.gz HDPBRQUEBSVYGH-RUZDIDTESA-N 0 0 402.494 4.940 50 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Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3s1)[C@@H]1CCCN21 ZINC000229706615 568715000 /nfs/dbraw/zinc/71/50/00/568715000.db2.gz HXAIOWRZSWFKSA-URXFXBBRSA-N 0 0 411.534 4.777 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)sc1C ZINC000005800392 568735282 /nfs/dbraw/zinc/73/52/82/568735282.db2.gz RMSBFYPVLDEBNC-SFHVURJKSA-N 0 0 408.454 4.682 50 30 HJEARN C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000015008659 568736096 /nfs/dbraw/zinc/73/60/96/568736096.db2.gz VDAFJMGBEACTBE-DEDYPNTBSA-N 0 0 409.507 4.977 50 30 HJEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000096346656 568737025 /nfs/dbraw/zinc/73/70/25/568737025.db2.gz LHEPURQYENUSAE-PMACEKPBSA-N 0 0 404.901 4.797 50 30 HJEARN CC(C)COC[C@H]1C[C@H](CC(C)N=Nc2nc(-c3ccccc3)cs2)C(=O)O1 ZINC000000894220 568742682 /nfs/dbraw/zinc/74/26/82/568742682.db2.gz ORHYDDJLRVSJJL-KHTZCUHWSA-N 0 0 401.532 4.592 50 30 HJEARN CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cnc2ccccc21 ZINC000000939695 568752706 /nfs/dbraw/zinc/75/27/06/568752706.db2.gz VSJVDSCFHFHQQW-UHFFFAOYSA-N 0 0 423.476 4.502 50 30 HJEARN Cc1ccc([C@@H]2c3c4nc(CC#N)nn4cnc3Oc3ccc4ccccc4c32)cc1 ZINC000096562482 568760410 /nfs/dbraw/zinc/76/04/10/568760410.db2.gz ZJHVLYMIANXDLL-NRFANRHFSA-N 0 0 403.445 4.938 50 30 HJEARN N#Cc1c(SCC(=O)N2CCCCC2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001026711 568763493 /nfs/dbraw/zinc/76/34/93/568763493.db2.gz UBQADNFPISMMSJ-UHFFFAOYSA-N 0 0 411.474 4.805 50 30 HJEARN COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C#N)cc1[N+](=O)[O-] ZINC000001053382 568765064 /nfs/dbraw/zinc/76/50/64/568765064.db2.gz PMJCKGMTGXJXRL-UHFFFAOYSA-N 0 0 411.414 4.903 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc(C)ccc1C ZINC000002620035 568787044 /nfs/dbraw/zinc/78/70/44/568787044.db2.gz PITSBXPHHUJSTK-UHFFFAOYSA-N 0 0 411.502 4.774 50 30 HJEARN C=CCn1c(SCC(=O)c2ccccc2Cl)nc2sc(CC)cc2c1=O ZINC000002620873 568787585 /nfs/dbraw/zinc/78/75/85/568787585.db2.gz KJEZKCKVUUNOHA-UHFFFAOYSA-N 0 0 404.944 4.835 50 30 HJEARN CCCCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(C)c(C)c2)S1 ZINC000002670979 568800568 /nfs/dbraw/zinc/80/05/68/568800568.db2.gz VGWVJAIUZPSTIV-MNQDVBFDSA-N 0 0 409.555 4.647 50 30 HJEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl ZINC000002791986 568809477 /nfs/dbraw/zinc/80/94/77/568809477.db2.gz XKRTVSDCRKLZHE-CYBMUJFWSA-N 0 0 404.967 4.958 50 30 HJEARN C=CCSC1=NC(C)(C)C[C@]2(C[C@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 ZINC000005823721 568824281 /nfs/dbraw/zinc/82/42/81/568824281.db2.gz IFGKIGVDILAGBM-UZUQRXQVSA-N 0 0 410.539 4.756 50 30 HJEARN N#Cc1cccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccccc3)C2=O)c1 ZINC000034734943 568824642 /nfs/dbraw/zinc/82/46/42/568824642.db2.gz JMKYGQIVRGXCRZ-UHFFFAOYSA-N 0 0 410.477 4.643 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)NC(=O)N1 ZINC000005864090 568826693 /nfs/dbraw/zinc/82/66/93/568826693.db2.gz ASRZMFITXXJFBI-MRXNPFEDSA-N 0 0 405.679 4.613 50 30 HJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005868776 568827178 /nfs/dbraw/zinc/82/71/78/568827178.db2.gz OFCYGZMJLZDTPL-MRXNPFEDSA-N 0 0 415.584 4.924 50 30 HJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 ZINC000005959419 568832573 /nfs/dbraw/zinc/83/25/73/568832573.db2.gz MRTQHAOXWPGURJ-MSXFZWOLSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000012548802 568851863 /nfs/dbraw/zinc/85/18/63/568851863.db2.gz JYVUTBGTHHNDSY-RUZDIDTESA-N 0 0 421.504 4.746 50 30 HJEARN C=CCSc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1 ZINC000003292427 568852666 /nfs/dbraw/zinc/85/26/66/568852666.db2.gz FCJAXPMJTHDBJH-UHFFFAOYSA-N 0 0 419.535 4.921 50 30 HJEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000003370025 568857613 /nfs/dbraw/zinc/85/76/13/568857613.db2.gz RDPWDMBGBFZDJF-UHFFFAOYSA-N 0 0 405.306 4.864 50 30 HJEARN C=CCNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1C(C)C ZINC000003428007 568859088 /nfs/dbraw/zinc/85/90/88/568859088.db2.gz YGGHEDNHKDFTSH-UHFFFAOYSA-N 0 0 406.555 4.760 50 30 HJEARN CCCN(CCC)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171459 568859539 /nfs/dbraw/zinc/85/95/39/568859539.db2.gz WHHAGMXMYXCKGS-MRXNPFEDSA-N 0 0 420.376 4.871 50 30 HJEARN Cc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O ZINC000003221301 568863525 /nfs/dbraw/zinc/86/35/25/568863525.db2.gz DITUHUHFWDLZLY-UHFFFAOYSA-N 0 0 411.486 4.541 50 30 HJEARN CC(C)C(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000012606677 568871213 /nfs/dbraw/zinc/87/12/13/568871213.db2.gz JWFSWUYQISVWQK-HNNXBMFYSA-N 0 0 424.570 4.922 50 30 HJEARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C#N)cc2)NC(=S)N1C(C)C ZINC000012637617 568883740 /nfs/dbraw/zinc/88/37/40/568883740.db2.gz NJZSMWGHGYZTPQ-HXUWFJFHSA-N 0 0 424.957 4.764 50 30 HJEARN CN(CCC#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc32)nc2ccccc21 ZINC000003391937 568894629 /nfs/dbraw/zinc/89/46/29/568894629.db2.gz BCTIVZGSCXIWRT-UHFFFAOYSA-N 0 0 423.472 4.584 50 30 HJEARN Cc1cc2c(cc1C)C(=O)C(N1CCOCC1)=C(c1cc(Cl)ccc1Cl)C2=O ZINC000003434861 568902494 /nfs/dbraw/zinc/90/24/94/568902494.db2.gz ZONXTSUQYASYEG-UHFFFAOYSA-N 0 0 416.304 4.733 50 30 HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccccc3I)sc2C1 ZINC000001266709 568909162 /nfs/dbraw/zinc/90/91/62/568909162.db2.gz FURYWTNBNGVRRA-SNVBAGLBSA-N 0 0 422.291 4.601 50 30 HJEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC(C)C ZINC000217838930 568915509 /nfs/dbraw/zinc/91/55/09/568915509.db2.gz LQRAGXAIDAPBDL-MRXNPFEDSA-N 0 0 408.450 4.792 50 30 biogenic HJEARN N#Cc1ccccc1COc1ccc(/C=C2\S[C@H]3Nc4ccccc4N3C2=O)cc1 ZINC000001413759 568929334 /nfs/dbraw/zinc/92/93/34/568929334.db2.gz STWATKNXZDIIER-MFUBYVTQSA-N 0 0 411.486 4.967 50 30 HJEARN CSc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000001427402 568939300 /nfs/dbraw/zinc/93/93/00/568939300.db2.gz BBDUJVKLHWTFJZ-QUCCMNQESA-N 0 0 406.551 4.602 50 30 HJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2Cl)cc1 ZINC000001429139 568939584 /nfs/dbraw/zinc/93/95/84/568939584.db2.gz CFSYYAHSSCNTLD-OEAKJJBVSA-N 0 0 414.914 4.540 50 30 HJEARN C=C(C)CSc1nc2c(c(=O)n1-c1ccccc1)CC1=C(C[C@](C)(CC)OC1)N2 ZINC000004200204 568951574 /nfs/dbraw/zinc/95/15/74/568951574.db2.gz QTNJAIKVRGJYGR-QHCPKHFHSA-N 0 0 409.555 4.712 50 30 HJEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2)cc1OC ZINC000004279074 568958348 /nfs/dbraw/zinc/95/83/48/568958348.db2.gz NOQFGKMMPMPIHR-DHZHZOJOSA-N 0 0 406.409 4.958 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 ZINC000005102590 568964854 /nfs/dbraw/zinc/96/48/54/568964854.db2.gz INFQCBWVOYBBCS-HXUWFJFHSA-N 0 0 414.494 4.710 50 30 HJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)cc1 ZINC000066437672 568971059 /nfs/dbraw/zinc/97/10/59/568971059.db2.gz QCDXFGLSUFHXHL-UHFFFAOYSA-N 0 0 412.493 4.617 50 30 biogenic HJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1C#N ZINC000008229730 568983544 /nfs/dbraw/zinc/98/35/44/568983544.db2.gz CJKXEUWUCQEFDY-OAQYLSRUSA-N 0 0 418.566 4.862 50 30 HJEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 ZINC000011871400 568992489 /nfs/dbraw/zinc/99/24/89/568992489.db2.gz YRIDGTKQMPHYQO-UHFFFAOYSA-N 0 0 419.554 4.699 50 30 HJEARN C=CCn1c(CN(C)Cc2ccc(C)s2)nnc1SCc1cccc(F)c1 ZINC000012037652 568993006 /nfs/dbraw/zinc/99/30/06/568993006.db2.gz ZPOWJFLDDCADBN-UHFFFAOYSA-N 0 0 402.564 4.897 50 30 HJEARN C=CCN1c2ccccc2[C@@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)C1=O ZINC000000717645 569006029 /nfs/dbraw/zinc/00/60/29/569006029.db2.gz CGXZHMKRXOXDIV-DEOSSOPVSA-N 0 0 415.880 4.798 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(Cl)s2)nc2sc(C)c(C)c2c1=O ZINC000001150370 569006300 /nfs/dbraw/zinc/00/63/00/569006300.db2.gz YJPIKZPYRKBAOJ-UHFFFAOYSA-N 0 0 410.973 4.951 50 30 HJEARN C=CCOc1cccc([C@H]2Nc3ccccc3-c3nnc(SCC=C)nc3O2)c1 ZINC000002094666 569006921 /nfs/dbraw/zinc/00/69/21/569006921.db2.gz VWHALSWIPMVABZ-FQEVSTJZSA-N 0 0 404.495 4.885 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(F)cc1 ZINC000002352408 569007199 /nfs/dbraw/zinc/00/71/99/569007199.db2.gz MSVGCIURGQCLED-UHFFFAOYSA-N 0 0 410.518 4.872 50 30 HJEARN C=CCn1c(S[C@@H](C)c2nc(C)no2)nc2cc(-c3ccccc3)sc2c1=O ZINC000012915011 569022217 /nfs/dbraw/zinc/02/22/17/569022217.db2.gz XZSJITOGCRGCPL-LBPRGKRZSA-N 0 0 410.524 4.856 50 30 HJEARN N#Cc1ccccc1CSc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12 ZINC000090610264 569042675 /nfs/dbraw/zinc/04/26/75/569042675.db2.gz YEVOUCIBNCNHJH-UHFFFAOYSA-N 0 0 416.897 4.861 50 30 HJEARN C=CCn1c(C)nnc1Sc1nc(CN2CCCCC2)nc2sc(C)c(C)c21 ZINC000013012015 569050524 /nfs/dbraw/zinc/05/05/24/569050524.db2.gz CJQMGJGTOYCNRW-UHFFFAOYSA-N 0 0 414.604 4.531 50 30 HJEARN C#CCSC1=N/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)N1 ZINC000263639949 569059595 /nfs/dbraw/zinc/05/95/95/569059595.db2.gz PNYUUVXNMPOIEW-OVCLIPMQSA-N 0 0 421.831 4.614 50 30 HJEARN CCOc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1 ZINC000064473899 569063576 /nfs/dbraw/zinc/06/35/76/569063576.db2.gz RAKRIQSRZZNTFJ-UHFFFAOYSA-N 0 0 414.509 4.669 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc5c(c4)CCC5)CC3)c2c1 ZINC000064473902 569063620 /nfs/dbraw/zinc/06/36/20/569063620.db2.gz UDMROPQTNOHECY-UHFFFAOYSA-N 0 0 410.521 4.759 50 30 HJEARN COc1ccc(Cl)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000064473507 569063742 /nfs/dbraw/zinc/06/37/42/569063742.db2.gz OAJQYWPNPWDXAF-UHFFFAOYSA-N 0 0 420.900 4.624 50 30 HJEARN Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C#N)Cc3ccc(C)cc3)cc12 ZINC000006541678 569064746 /nfs/dbraw/zinc/06/47/46/569064746.db2.gz ALWFUCQFQYUQQY-IBGZPJMESA-N 0 0 401.491 4.996 50 30 HJEARN C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)SC1=S ZINC000006562621 569066113 /nfs/dbraw/zinc/06/61/13/569066113.db2.gz RWTYOPPKEDWTHI-ZHZULCJRSA-N 0 0 417.559 4.986 50 30 HJEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COCC(F)(F)F ZINC000036042405 569081483 /nfs/dbraw/zinc/08/14/83/569081483.db2.gz GCXHZYWRVVBBJH-UHFFFAOYSA-N 0 0 419.447 4.949 50 30 HJEARN C=CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@@H]1c1cccc(F)c1 ZINC000006704883 569094722 /nfs/dbraw/zinc/09/47/22/569094722.db2.gz GKKCJNCLEGZRGX-GOSISDBHSA-N 0 0 415.411 4.623 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006720281 569098174 /nfs/dbraw/zinc/09/81/74/569098174.db2.gz DHSIDEFYGIPYFH-HSZRJFAPSA-N 0 0 415.537 4.941 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)c1 ZINC000006720271 569098218 /nfs/dbraw/zinc/09/82/18/569098218.db2.gz TWGAKKNORKYTDT-QFIPXVFZSA-N 0 0 401.510 4.633 50 30 HJEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(-c3cccc(Cl)c3)nn21 ZINC000006732514 569103488 /nfs/dbraw/zinc/10/34/88/569103488.db2.gz MOHGWDLFJYBVFC-FQEVSTJZSA-N 0 0 406.873 4.629 50 30 HJEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(-c3cccc(C)c3)nn21 ZINC000006732452 569103493 /nfs/dbraw/zinc/10/34/93/569103493.db2.gz CHNDVCRKROKMHZ-QFIPXVFZSA-N 0 0 400.482 4.674 50 30 HJEARN CNC(=S)N=NCc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000006792469 569124724 /nfs/dbraw/zinc/12/47/24/569124724.db2.gz HSVRPACEBWWONJ-OINMWHHXSA-N 0 0 413.550 4.881 50 30 HJEARN CCCCCCSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1C(=O)CCCC1=N2 ZINC000006818001 569138826 /nfs/dbraw/zinc/13/88/26/569138826.db2.gz FZZSZOPNRFQWEU-HXUWFJFHSA-N 0 0 412.559 4.981 50 30 HJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2 ZINC000006856717 569154730 /nfs/dbraw/zinc/15/47/30/569154730.db2.gz QVFDFNPLCAUPDJ-INIZCTEOSA-N 0 0 401.557 4.597 50 30 HJEARN C=CCOc1cccc(NC(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c1 ZINC000170609701 569245030 /nfs/dbraw/zinc/24/50/30/569245030.db2.gz KJSRXWRIOPLHHP-MOPGFXCFSA-N 0 0 407.297 4.680 50 30 HJEARN COc1ccc(-c2n[nH]cc2CNc2ccc(OCC(F)(F)F)c(C#N)c2)cc1 ZINC000170631057 569250728 /nfs/dbraw/zinc/25/07/28/569250728.db2.gz HLJRPBWWDCRCEZ-UHFFFAOYSA-N 0 0 402.376 4.510 50 30 HJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000006876041 569280267 /nfs/dbraw/zinc/28/02/67/569280267.db2.gz QHQJGCSNYLXTCL-KEBDBYFISA-N 0 0 408.314 4.517 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)cc1OC ZINC000002103465 569281610 /nfs/dbraw/zinc/28/16/10/569281610.db2.gz IWQZNQKUFLUCEQ-UUYOSTAYSA-N 0 0 420.392 4.678 50 30 biogenic HJEARN C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cccc(OC)c1O2 ZINC000002116518 569284663 /nfs/dbraw/zinc/28/46/63/569284663.db2.gz RUXXUCQFFXYQLX-VWLOTQADSA-N 0 0 405.494 4.714 50 30 biogenic HJEARN O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccccc1F ZINC000002129997 569286413 /nfs/dbraw/zinc/28/64/13/569286413.db2.gz CUNHFFBOLCQMLV-FMCGGJTJSA-N 0 0 414.388 4.980 50 30 biogenic HJEARN CC(=NOC(=O)c1cnn2c1nc(-c1ccc(C)cc1)cc2C(F)F)c1ccncc1 ZINC000252461232 569286733 /nfs/dbraw/zinc/28/67/33/569286733.db2.gz LMKXASRJMWRWJH-UHFFFAOYSA-N 0 0 421.407 4.618 50 30 HJEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1cccs1 ZINC000000731386 569287727 /nfs/dbraw/zinc/28/77/27/569287727.db2.gz DVBCAVPQSOFYFC-CIAFOILYSA-N 0 0 415.927 4.941 50 30 HJEARN Cc1cc(C=NNc2ccccc2)c2c(c1)C=C[C@@]1(Oc3ccccc3C(=O)N1C)O2 ZINC000252596013 569296414 /nfs/dbraw/zinc/29/64/14/569296414.db2.gz CFMDDWSPDKEUSB-RUZDIDTESA-N 0 0 411.461 4.665 50 30 HJEARN CCOc1cc(Br)c(Br)c(C=Nc2nccs2)c1O ZINC000252598468 569296437 /nfs/dbraw/zinc/29/64/37/569296437.db2.gz DBEOBOOLNSGRAU-UHFFFAOYSA-N 0 0 406.099 4.523 50 30 HJEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252598738 569296641 /nfs/dbraw/zinc/29/66/41/569296641.db2.gz DCYFKYBXEOXJIB-SBRLEDFTSA-N 0 0 405.435 4.992 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252611754 569300406 /nfs/dbraw/zinc/30/04/06/569300406.db2.gz INAVTWYUQVZHJY-GOSISDBHSA-N 0 0 415.946 4.937 50 30 HJEARN COCCN1C(=O)/C(=C/c2ccc(Br)s2)SC1=Nc1ccccc1 ZINC000252616823 569301476 /nfs/dbraw/zinc/30/14/76/569301476.db2.gz KGEFCACLUSUQBX-XOLUNJTFSA-N 0 0 423.357 4.761 50 30 HJEARN C#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)c2ccccc21 ZINC000252622520 569307967 /nfs/dbraw/zinc/30/79/67/569307967.db2.gz NXGJWAQKRBKJKR-HNYZTYFESA-N 0 0 415.518 4.525 50 30 HJEARN COc1ccc(C=CC(=O)Oc2ccc(C=NNc3ccccc3)cc2OC)cc1 ZINC000252629069 569311409 /nfs/dbraw/zinc/31/14/09/569311409.db2.gz TXVRYMNFPMYUTB-IJWPAFDISA-N 0 0 402.450 4.769 50 30 HJEARN C=CCOc1cc(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000252630261 569311497 /nfs/dbraw/zinc/31/14/97/569311497.db2.gz UYBOOSPNXGKWJL-UHFFFAOYSA-N 0 0 420.263 4.767 50 30 HJEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000002224797 569313615 /nfs/dbraw/zinc/31/36/15/569313615.db2.gz APIBJKHPAFFUES-VGLIXDPASA-N 0 0 408.310 4.584 50 30 HJEARN CSc1cccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 ZINC000002296113 569369590 /nfs/dbraw/zinc/36/95/90/569369590.db2.gz OXISYDKDOQUHOH-LBPRGKRZSA-N 0 0 413.261 4.542 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccc(Br)cc1 ZINC000009210666 569391830 /nfs/dbraw/zinc/39/18/30/569391830.db2.gz DXFQBAJMEIVKDF-ODLFYWEKSA-N 0 0 422.234 4.680 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1OC ZINC000002413186 569397095 /nfs/dbraw/zinc/39/70/95/569397095.db2.gz SSTVIRULYOMQON-MTJSOVHGSA-N 0 0 420.392 4.678 50 30 HJEARN O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F ZINC000012338468 569400217 /nfs/dbraw/zinc/40/02/17/569400217.db2.gz BHBFPWGEQJNWRL-PEUHRCAASA-N 0 0 419.340 4.652 50 30 HJEARN COc1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 ZINC000012378352 569400792 /nfs/dbraw/zinc/40/07/92/569400792.db2.gz UHFGAJJMBUTQTC-UHFFFAOYSA-N 0 0 414.914 4.905 50 30 HJEARN N#Cc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Br)cc12 ZINC000012428820 569401218 /nfs/dbraw/zinc/40/12/18/569401218.db2.gz XQEXFHWFSUHERA-UHFFFAOYSA-N 0 0 422.204 4.933 50 30 HJEARN Cc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002445641 569401322 /nfs/dbraw/zinc/40/13/22/569401322.db2.gz IPPMNIJKYJJDDB-JFLMPSFJSA-N 0 0 420.476 4.610 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)cc1OC ZINC000012662742 569402747 /nfs/dbraw/zinc/40/27/47/569402747.db2.gz QUXCBHQRUHGFNO-QRVIBDJDSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000012789935 569403342 /nfs/dbraw/zinc/40/33/42/569403342.db2.gz VZMDHOUTRGCTHE-FDBJDISXSA-N 0 0 413.949 4.507 50 30 HJEARN CCc1ccccc1N(C(C)=O)c1nc(COc2ccc(C#N)cc2OC)cs1 ZINC000012778692 569403379 /nfs/dbraw/zinc/40/33/79/569403379.db2.gz PHQWYDMSVNYAQB-UHFFFAOYSA-N 0 0 407.495 4.849 50 30 HJEARN CCc1nc2ccc(Cl)cn2c1C(=O)NC[C@H](O)c1cccc(C(F)(F)F)c1 ZINC000328594198 569415833 /nfs/dbraw/zinc/41/58/33/569415833.db2.gz YMJZPQBOMQVJDV-HNNXBMFYSA-N 0 0 411.811 4.607 50 30 HJEARN O=C(Nc1cc(F)c(F)cc1N1CCCCC1)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000328595456 569415862 /nfs/dbraw/zinc/41/58/62/569415862.db2.gz VLIONYNOQGIAPR-KRWDZBQOSA-N 0 0 413.468 4.592 50 30 HJEARN COc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000019315253 569416257 /nfs/dbraw/zinc/41/62/57/569416257.db2.gz KDWBUZMLSDTJBS-JOCHJYFZSA-N 0 0 409.526 4.785 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000019461107 569421380 /nfs/dbraw/zinc/42/13/80/569421380.db2.gz IYGCXBHEYNDMPP-PZJWPPBQSA-N 0 0 400.434 4.637 50 30 HJEARN Cc1cc(C)cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000038653226 571052511 /nfs/dbraw/zinc/05/25/11/571052511.db2.gz XOILHFNPKQIHQM-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN Cc1ccccc1NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575958 571134070 /nfs/dbraw/zinc/13/40/70/571134070.db2.gz LYGPTQXYMIRUTH-VIFPVBQESA-N 0 0 419.190 4.969 50 30 HJEARN CCN(CC)C(=O)c1c(C)nc(SCc2cc(C)on2)c(C#N)c1-c1ccco1 ZINC000008941015 571168395 /nfs/dbraw/zinc/16/83/95/571168395.db2.gz DZJFEDIGHXCEDS-UHFFFAOYSA-N 0 0 410.499 4.592 50 30 HJEARN Cc1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)cn1 ZINC000040110810 571169011 /nfs/dbraw/zinc/16/90/11/571169011.db2.gz KVKKHDTXIZLDET-UHFFFAOYSA-N 0 0 402.401 4.580 50 30 HJEARN Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1NC(=O)c1ccccc1 ZINC000069538856 571228965 /nfs/dbraw/zinc/22/89/65/571228965.db2.gz ZONVLCZGVCQAIB-UHFFFAOYSA-N 0 0 414.465 4.577 50 30 HJEARN CCCc1noc(CCC(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)n1 ZINC000070018799 571254469 /nfs/dbraw/zinc/25/44/69/571254469.db2.gz RJLOLDMBAJDRIS-GOSISDBHSA-N 0 0 408.889 4.902 50 30 HJEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccccc1 ZINC000009507541 571263811 /nfs/dbraw/zinc/26/38/11/571263811.db2.gz NUKSZKNJTANKSE-UHFFFAOYSA-N 0 0 423.567 4.509 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1 ZINC000009575411 571269587 /nfs/dbraw/zinc/26/95/87/571269587.db2.gz JWSMCAOALKFOAO-MTJSOVHGSA-N 0 0 410.422 4.518 50 30 HJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\C=C\c1ccccc1 ZINC000009575947 571269708 /nfs/dbraw/zinc/26/97/08/571269708.db2.gz OEBWRFWAGMOXKK-VIBAAIGISA-N 0 0 404.443 4.627 50 30 HJEARN Cc1cc2nnc(SCC(=O)Nc3ccccc3SCC#N)n2c2ccccc12 ZINC000009637740 571275185 /nfs/dbraw/zinc/27/51/85/571275185.db2.gz WWZSHEDYIZIRHC-UHFFFAOYSA-N 0 0 419.535 4.537 50 30 HJEARN CC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000022001124 518209538 /nfs/dbraw/zinc/20/95/38/518209538.db2.gz QZTGGLZTFOWWSU-NJDAHSKKSA-N 0 0 418.294 4.565 50 30 HJEARN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl ZINC000019973649 518317382 /nfs/dbraw/zinc/31/73/82/518317382.db2.gz KDQKOLGDAUFEBN-UHFFFAOYSA-N 0 0 416.304 4.706 50 30 HJEARN C=C(C)Cn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2ccsc21 ZINC000035843914 518639509 /nfs/dbraw/zinc/63/95/09/518639509.db2.gz CRBZXOTZCFFPEF-RMKNXTFCSA-N 0 0 405.567 4.750 50 30 HJEARN C=CCCO[C@@H](C)C(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl ZINC000060350633 518705273 /nfs/dbraw/zinc/70/52/73/518705273.db2.gz TYVZKOFRAOWVIH-LBPRGKRZSA-N 0 0 401.816 4.773 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)ccc1C ZINC000017242448 518845466 /nfs/dbraw/zinc/84/54/66/518845466.db2.gz BBFIEANMAPLZGO-YQMDHOPXSA-N 0 0 413.930 4.795 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)cc1 ZINC000037555991 518901723 /nfs/dbraw/zinc/90/17/23/518901723.db2.gz RQUQXZBCFXZIRX-UHFFFAOYSA-N 0 0 402.469 4.517 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)c(F)c3)cc2F)n1 ZINC000034713406 518946796 /nfs/dbraw/zinc/94/67/96/518946796.db2.gz JYOYZYFKSONHHD-UHFFFAOYSA-N 0 0 404.413 4.722 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3c(F)cccc3F)c(OC)c2)n1 ZINC000034712425 518947660 /nfs/dbraw/zinc/94/76/60/518947660.db2.gz LAVGUJIKNMJYGV-UHFFFAOYSA-N 0 0 416.449 4.592 50 30 HJEARN C=CCOC(=O)c1sc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1C ZINC000027025884 518979081 /nfs/dbraw/zinc/97/90/81/518979081.db2.gz BGCMWGJRLTZGAH-UHFFFAOYSA-N 0 0 407.451 4.559 50 30 HJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 ZINC000021177647 519044961 /nfs/dbraw/zinc/04/49/61/519044961.db2.gz HCYDJTATJPBHSF-KRWDZBQOSA-N 0 0 416.506 4.829 50 30 HJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC ZINC000020892405 519045152 /nfs/dbraw/zinc/04/51/52/519045152.db2.gz LRUMXVKGJAKCJS-QFIPXVFZSA-N 0 0 421.522 4.529 50 30 HJEARN C=CCc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1O ZINC000015012086 519124027 /nfs/dbraw/zinc/12/40/27/519124027.db2.gz IOMJWGUPWLBSOR-LICLKQGHSA-N 0 0 401.484 4.674 50 30 HJEARN C=CCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000006850926 519254636 /nfs/dbraw/zinc/25/46/36/519254636.db2.gz AAFKQKSJJDONHU-GHTZIAJQSA-N 0 0 418.522 4.512 50 30 HJEARN CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]21 ZINC000253501148 519759966 /nfs/dbraw/zinc/75/99/66/519759966.db2.gz LXMSZDCAJNLERA-CZWNVCMPSA-N 0 0 416.583 4.852 50 30 HJEARN CCOC(=O)C(=Cc1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 ZINC000033400765 520394574 /nfs/dbraw/zinc/39/45/74/520394574.db2.gz MSNVTPVXNQSCLH-XDHOZWIPSA-N 0 0 420.490 4.919 50 30 HJEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182445 520416100 /nfs/dbraw/zinc/41/61/00/520416100.db2.gz SIVSCNMMVNFCKR-FMCGGJTJSA-N 0 0 420.509 4.741 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000019847918 520498133 /nfs/dbraw/zinc/49/81/33/520498133.db2.gz FASGRLKMAYCTLT-QKKBWIMNSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000027533233 520531155 /nfs/dbraw/zinc/53/11/55/520531155.db2.gz MMVGSQBEFAYZKB-JXFKEZNVSA-N 0 0 423.896 4.588 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000027533236 520532202 /nfs/dbraw/zinc/53/22/02/520532202.db2.gz MMVGSQBEFAYZKB-OXJNMPFZSA-N 0 0 423.896 4.588 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(C)c2)c(C)n1 ZINC000032972908 521650231 /nfs/dbraw/zinc/65/02/31/521650231.db2.gz PUBPPZYWCPFBAU-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000009576035 522177277 /nfs/dbraw/zinc/17/72/77/522177277.db2.gz IKUVEDXQMAEFRC-AVRDEDQJSA-N 0 0 414.461 4.728 50 30 HJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(C)noc3C(C)C)c2)c1 ZINC000032908512 522191442 /nfs/dbraw/zinc/19/14/42/522191442.db2.gz FAZFJJPFXGEJLT-UHFFFAOYSA-N 0 0 402.450 4.545 50 30 HJEARN CCc1nc2ccc(Cl)cn2c1C(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1 ZINC000328594199 522494861 /nfs/dbraw/zinc/49/48/61/522494861.db2.gz YMJZPQBOMQVJDV-OAHLLOKOSA-N 0 0 411.811 4.607 50 30 HJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2)ccc1O ZINC000033321082 522925038 /nfs/dbraw/zinc/92/50/38/522925038.db2.gz WJQBQYYGDBPXJO-KSFYIVLOSA-N 0 0 402.450 4.655 50 30 HJEARN CCn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c2ccccc21 ZINC000028182634 523306806 /nfs/dbraw/zinc/30/68/06/523306806.db2.gz ZLHQVBRVTRVWKS-UUYOSTAYSA-N 0 0 419.477 4.998 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)ccc2C)c1C ZINC000032971880 523638903 /nfs/dbraw/zinc/63/89/03/523638903.db2.gz FDAXPRVJOPLLBM-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2C)c1C ZINC000032971879 523639045 /nfs/dbraw/zinc/63/90/45/523639045.db2.gz UUSVZQXNBQUNCN-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN Cc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2)C1=O ZINC000018154738 524298834 /nfs/dbraw/zinc/29/88/34/524298834.db2.gz 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C[C@@H](Sc1nncn1-c1ccccc1)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000022132608 526015001 /nfs/dbraw/zinc/01/50/01/526015001.db2.gz HQZISAGUYDLIFM-ZFMLPXDISA-N 0 0 404.539 4.629 50 30 HJEARN O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccccc2)N1/N=C/c1ccccc1 ZINC000100874359 527112678 /nfs/dbraw/zinc/11/26/78/527112678.db2.gz ZBMBLUNPUQBZHZ-IIZRWGJYSA-N 0 0 412.518 4.597 50 30 HJEARN O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3cc(Br)ccc3O)[C@@H]12 ZINC000100083753 527132794 /nfs/dbraw/zinc/13/27/94/527132794.db2.gz SIIVMINAGCLFJQ-UYAOXDASSA-N 0 0 422.278 4.561 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000000675581 557052290 /nfs/dbraw/zinc/05/22/90/557052290.db2.gz HZRPSQNERZBQBB-YADARESESA-N 0 0 417.505 4.620 50 30 HJEARN Cc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000710564 557066104 /nfs/dbraw/zinc/06/61/04/557066104.db2.gz WIEXPYWYJVVOBX-DEOSSOPVSA-N 0 0 401.506 4.749 50 30 HJEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1O 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Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005595873 557664110 /nfs/dbraw/zinc/66/41/10/557664110.db2.gz NHIATOLSKLYLJU-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN N#C[C@@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000005809175 557675700 /nfs/dbraw/zinc/67/57/00/557675700.db2.gz WVQVYLVMNLXYCW-CQSZACIVSA-N 0 0 420.252 4.887 50 30 HJEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005839711 557677111 /nfs/dbraw/zinc/67/71/11/557677111.db2.gz NQCQDIPMJFQTJF-HXUWFJFHSA-N 0 0 415.493 4.787 50 30 HJEARN N#C[C@@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000005891585 557679161 /nfs/dbraw/zinc/67/91/61/557679161.db2.gz BSQOMEZZGAUHCQ-LBPRGKRZSA-N 0 0 420.252 4.887 50 30 HJEARN Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](Cc4cccc(C)c4)S3)o2)cc1 ZINC000006438696 557702213 /nfs/dbraw/zinc/70/22/13/557702213.db2.gz DHMYLNRZDXBYNT-JHXRPTDYSA-N 0 0 403.507 4.728 50 30 HJEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)c1 ZINC000002397926 557703060 /nfs/dbraw/zinc/70/30/60/557703060.db2.gz FRZWTRBYHLGKFM-LGJNPRDNSA-N 0 0 424.464 4.511 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000006781561 557720749 /nfs/dbraw/zinc/72/07/49/557720749.db2.gz WSBNWGHRWGIITI-NRFANRHFSA-N 0 0 407.510 4.599 50 30 HJEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)cc2)Nc2ccccc2F)n1 ZINC000006922211 557730024 /nfs/dbraw/zinc/73/00/24/557730024.db2.gz RSCOOZWHHIAVHB-UHFFFAOYSA-N 0 0 412.856 4.998 50 30 HJEARN CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2F)CC1 ZINC000003022310 557781859 /nfs/dbraw/zinc/78/18/59/557781859.db2.gz KHZBZVBUTILHHH-UHFFFAOYSA-N 0 0 410.898 4.536 50 30 HJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000008438099 557789409 /nfs/dbraw/zinc/78/94/09/557789409.db2.gz CODAEGVGPPXDIA-MIIQOVFOSA-N 0 0 424.522 4.886 50 30 HJEARN CNc1ccc(Br)cc(C(=O)/C=C\c2ccccc2Br)c1=O ZINC000097474781 557809370 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Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2cc(Cl)ccc21 ZINC000013838168 558596815 /nfs/dbraw/zinc/59/68/15/558596815.db2.gz WXQIBAFKVXDFFJ-HBRDYDSTSA-N 0 0 421.880 4.648 50 30 HJEARN CN1c2ccccc2C(=C2SC(=Nc3ccc(Br)cc3)NC2=O)C1=O ZINC000004464577 558596999 /nfs/dbraw/zinc/59/69/99/558596999.db2.gz VOBGBBSSXYFUQP-CCEZHUSRSA-N 0 0 414.284 4.528 50 30 HJEARN COc1cc(OC)c(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)c(OC)c1 ZINC000015016109 558701752 /nfs/dbraw/zinc/70/17/52/558701752.db2.gz CHXAWGOGMJGSNW-ZDLGFXPLSA-N 0 0 418.902 4.566 50 30 HJEARN C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)Nc1sccc1C#N ZINC000011087943 558754296 /nfs/dbraw/zinc/75/42/96/558754296.db2.gz JHNJBRNIKXXRAR-INIZCTEOSA-N 0 0 418.522 4.504 50 30 HJEARN C#CCOc1ccc(Br)cc1CN=Nc1c(F)c(F)c(F)c(F)c1F ZINC000016136165 558773378 /nfs/dbraw/zinc/77/33/78/558773378.db2.gz FRFPTPOGRHDVCP-HCGXMYGOSA-N 0 0 419.147 4.603 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 ZINC000001142132 558775510 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CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000100136522 559130262 /nfs/dbraw/zinc/13/02/62/559130262.db2.gz LHWHTHPHLLMGFB-KSFYIVLOSA-N 0 0 423.534 4.769 50 30 HJEARN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000014187725 559155510 /nfs/dbraw/zinc/15/55/10/559155510.db2.gz FWKHJYVYPVAWJK-DEOSSOPVSA-N 0 0 415.880 4.846 50 30 HJEARN Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118915859 559205514 /nfs/dbraw/zinc/20/55/14/559205514.db2.gz LLACSJNGOUDMMQ-UQZLRBFESA-N 0 0 408.586 4.923 50 30 HJEARN CCCC[C@@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O ZINC000005047244 559236805 /nfs/dbraw/zinc/23/68/05/559236805.db2.gz UYSLOHMVNMXYIO-VZZUUUIUSA-N 0 0 401.557 4.781 50 30 HJEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C1 ZINC000005071358 559241423 /nfs/dbraw/zinc/24/14/23/559241423.db2.gz QPUWDSOFQLWOQR-ZHALLVOQSA-N 0 0 406.530 4.595 50 30 HJEARN CC(C)/C(Cl)=N\OC(NC(=O)Nc1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000100709425 559259273 /nfs/dbraw/zinc/25/92/73/559259273.db2.gz MNWQWFVHSICRHN-KIBLKLHPSA-N 0 0 423.716 4.993 50 30 HJEARN COc1cccc(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000005156818 559261543 /nfs/dbraw/zinc/26/15/43/559261543.db2.gz RWRKYJULIMIUOH-FMCGGJTJSA-N 0 0 404.393 4.712 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)SC1=S ZINC000005171725 559287719 /nfs/dbraw/zinc/28/77/19/559287719.db2.gz CXYYUUUTOXUXKI-OQLLNIDSSA-N 0 0 406.872 4.895 50 30 HJEARN N#CC1(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc32)CCCCC1 ZINC000005242910 560549810 /nfs/dbraw/zinc/54/98/10/560549810.db2.gz KBVBFXBDHNEBNJ-UHFFFAOYSA-N 0 0 402.523 4.732 50 30 HJEARN CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000005264885 560553317 /nfs/dbraw/zinc/55/33/17/560553317.db2.gz SHODJCJSWAJVDD-UHFFFAOYSA-N 0 0 414.490 4.809 50 30 HJEARN Cc1ccccc1NC1=NC(=S)N(CC(=O)c2ccccc2)[C@@]12CCOC(C)(C)C2 ZINC000017194680 560703614 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HJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccs2)cc1 ZINC000102369254 560809818 /nfs/dbraw/zinc/80/98/18/560809818.db2.gz HDPNDEHDVIGDSV-YDJIHCHBSA-N 0 0 420.490 4.557 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000102449865 560811703 /nfs/dbraw/zinc/81/17/03/560811703.db2.gz XGHLIVCNSMBELZ-IBGZPJMESA-N 0 0 403.457 4.505 50 30 HJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000102519325 560815611 /nfs/dbraw/zinc/81/56/11/560815611.db2.gz VUYZPHDUFOSYIG-LFVOPCPISA-N 0 0 416.458 4.824 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102611354 560818046 /nfs/dbraw/zinc/81/80/46/560818046.db2.gz ARGNHGSSWNCYBE-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1 ZINC000102803212 560826456 /nfs/dbraw/zinc/82/64/56/560826456.db2.gz MRCRWLWLXAJOSS-JBCNATCCSA-N 0 0 419.864 4.975 50 30 HJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102860236 560831317 /nfs/dbraw/zinc/83/13/17/560831317.db2.gz HILNIEFWVARGEX-HOGKFDNTSA-N 0 0 417.461 4.609 50 30 HJEARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc3ccccc31)C1=C(N2)c2ccccc2C1=O ZINC000102865648 560832705 /nfs/dbraw/zinc/83/27/05/560832705.db2.gz XVBDRQUFJNNQCQ-IBGZPJMESA-N 0 0 421.456 4.710 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000102879963 560833695 /nfs/dbraw/zinc/83/36/95/560833695.db2.gz XCLMISQERPYBDJ-HVESIFNPSA-N 0 0 410.520 4.756 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000102926510 560834365 /nfs/dbraw/zinc/83/43/65/560834365.db2.gz OHPBBLVHCBXSTL-MRJHHRETSA-N 0 0 419.864 4.975 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104107684 560848270 /nfs/dbraw/zinc/84/82/70/560848270.db2.gz JWEDJTGGNGBWRQ-JBCNATCCSA-N 0 0 414.417 4.530 50 30 HJEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N ZINC000014852730 560871322 /nfs/dbraw/zinc/87/13/22/560871322.db2.gz HSTNRVCDMWHUEG-ZHACJKMWSA-N 0 0 416.868 4.715 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2C)cc1 ZINC000044859205 560897650 /nfs/dbraw/zinc/89/76/50/560897650.db2.gz YJFCKNMOSCLYJQ-QHCPKHFHSA-N 0 0 412.493 4.774 50 30 HJEARN Cc1ccc(C(=O)N/C(=N/c2ccc(F)c(Cl)c2)NCc2ccncc2)cc1F ZINC000045940065 568421660 /nfs/dbraw/zinc/42/16/60/568421660.db2.gz XOFZPRUAKZPCTC-UHFFFAOYSA-N 0 0 414.843 4.529 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)cc1 ZINC000046125392 568428500 /nfs/dbraw/zinc/42/85/00/568428500.db2.gz ORWPSANMRREYCQ-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN Cc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2 ZINC000000663909 568460366 /nfs/dbraw/zinc/46/03/66/568460366.db2.gz ZKFJJWWCWRTRKP-UHFFFAOYSA-N 0 0 405.445 4.890 50 30 HJEARN N#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1ccco1)CCCC2 ZINC000000715877 568465725 /nfs/dbraw/zinc/46/57/25/568465725.db2.gz WFEAERVZEPSEGT-UHFFFAOYSA-N 0 0 407.470 4.962 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000012347617 568494034 /nfs/dbraw/zinc/49/40/34/568494034.db2.gz JDAQKQZENXJBMP-FQEVSTJZSA-N 0 0 415.493 4.895 50 30 HJEARN C=CCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1 ZINC000002866635 568510636 /nfs/dbraw/zinc/51/06/36/568510636.db2.gz FJSFZBYKMWBUEQ-UHFFFAOYSA-N 0 0 419.300 4.535 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1OC)Nc1ccccc1-2 ZINC000002882601 568511490 /nfs/dbraw/zinc/51/14/90/568511490.db2.gz IEEXMLKSNKDLHS-HXUWFJFHSA-N 0 0 422.510 4.727 50 30 HJEARN CC(C)OC(=O)c1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)cc1 ZINC000020058181 568586926 /nfs/dbraw/zinc/58/69/26/568586926.db2.gz LVVXFGLBBPSWOK-ZHZULCJRSA-N 0 0 401.418 4.856 50 30 HJEARN N#Cc1c(N)nc(-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(C#N)c1C#N ZINC000020405757 568604698 /nfs/dbraw/zinc/60/46/98/568604698.db2.gz ZHVOLNUNGLCBDE-UHFFFAOYSA-N 0 0 405.339 4.757 50 30 HJEARN Oc1ccc(Cl)cc1/C=N/c1ccc(-c2nn3c(nnc3C(F)(F)F)s2)cc1 ZINC000095471414 568626713 /nfs/dbraw/zinc/62/67/13/568626713.db2.gz VPQAXNWGKLKRLR-GZIVZEMBSA-N 0 0 423.807 4.981 50 30 HJEARN CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000020607448 568635602 /nfs/dbraw/zinc/63/56/02/568635602.db2.gz YJGPTIUIKHFBCA-UHFFFAOYSA-N 0 0 424.498 4.699 50 30 HJEARN N#CCCSc1ccccc1NC(=O)Cn1c2ccccc2nc1SC(F)F ZINC000095953600 568668455 /nfs/dbraw/zinc/66/84/55/568668455.db2.gz RYKVLRWERFJLMK-UHFFFAOYSA-N 0 0 418.494 4.995 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1 ZINC000225849052 568680555 /nfs/dbraw/zinc/68/05/55/568680555.db2.gz NNBGSICNTVWMJM-DYESRHJHSA-N 0 0 402.849 4.807 50 30 HJEARN N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1C#N ZINC000000991362 568759817 /nfs/dbraw/zinc/75/98/17/568759817.db2.gz PTYMORIWKGNWMQ-UHFFFAOYSA-N 0 0 416.820 4.915 50 30 HJEARN Cc1ccc([C@H]2c3c4nc(CC#N)nn4cnc3Oc3ccc4ccccc4c32)cc1 ZINC000096562481 568760420 /nfs/dbraw/zinc/76/04/20/568760420.db2.gz ZJHVLYMIANXDLL-OAQYLSRUSA-N 0 0 403.445 4.938 50 30 HJEARN N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1 ZINC000096592635 568763301 /nfs/dbraw/zinc/76/33/01/568763301.db2.gz SIKXOLDWAUYIRC-ZFFYZDHPSA-N 0 0 404.469 4.801 50 30 HJEARN Cc1cc(C)c(C#N)c(SCc2nc(COc3cccc(C(F)(F)F)c3)no2)n1 ZINC000001047683 568764649 /nfs/dbraw/zinc/76/46/49/568764649.db2.gz DSFQZIJTALMRAN-UHFFFAOYSA-N 0 0 420.416 4.843 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1 ZINC000001070373 568765451 /nfs/dbraw/zinc/76/54/51/568765451.db2.gz WKLPCSXDYIETKY-UHFFFAOYSA-N 0 0 424.473 4.942 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001079940 568767464 /nfs/dbraw/zinc/76/74/64/568767464.db2.gz FBZAUPJQFUEPEY-GOSISDBHSA-N 0 0 408.429 4.898 50 30 HJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000002621408 568787790 /nfs/dbraw/zinc/78/77/90/568787790.db2.gz GLOYRUIBXRPBBC-QFIPXVFZSA-N 0 0 408.502 4.582 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCC[C@@H]1c1nc3ccccc3s1)CCCC2 ZINC000002649431 568795928 /nfs/dbraw/zinc/79/59/28/568795928.db2.gz MGBQDHHUXJPMIH-QGZVFWFLSA-N 0 0 422.579 4.884 50 30 HJEARN Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 ZINC000002744605 568806181 /nfs/dbraw/zinc/80/61/81/568806181.db2.gz OUZHBPHLENRFMZ-JTQLQIEISA-N 0 0 421.364 4.519 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2Cl)c(C#N)c1C ZINC000001200778 568823247 /nfs/dbraw/zinc/82/32/47/568823247.db2.gz BXXKGECHKHXFPG-UHFFFAOYSA-N 0 0 410.326 4.969 50 30 HJEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)c1 ZINC000005932581 568830208 /nfs/dbraw/zinc/83/02/08/568830208.db2.gz LTFCLXYUELTZII-CFRMEGHHSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000005988441 568834467 /nfs/dbraw/zinc/83/44/67/568834467.db2.gz BPUAIEZKGSPDJZ-OAQYLSRUSA-N 0 0 414.417 4.508 50 30 HJEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCc1ccccc1 ZINC000003229501 568847664 /nfs/dbraw/zinc/84/76/64/568847664.db2.gz IXAKRGYPOXPJPV-UHFFFAOYSA-N 0 0 409.942 4.608 50 30 HJEARN Cc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)c(Cl)c1 ZINC000003051598 568851158 /nfs/dbraw/zinc/85/11/58/568851158.db2.gz VPFGXTHDPFSFCZ-FSJBWODESA-N 0 0 400.910 4.958 50 30 HJEARN CC(C)C(=O)O/N=C/c1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1 ZINC000003052411 568851384 /nfs/dbraw/zinc/85/13/84/568851384.db2.gz GQXUUOIYRWIRGC-ODCIPOBUSA-N 0 0 405.829 4.777 50 30 HJEARN CCN(C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n21)C1CCCCC1 ZINC000012563876 568859492 /nfs/dbraw/zinc/85/94/92/568859492.db2.gz LWCOFUOAUBROSL-UHFFFAOYSA-N 0 0 406.555 4.941 50 30 HJEARN N#Cc1c(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 ZINC000003320799 568880412 /nfs/dbraw/zinc/88/04/12/568880412.db2.gz WDAKBSONSVUXGA-UHFFFAOYSA-N 0 0 423.321 4.991 50 30 HJEARN CCCCCOc1ccc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000003352183 568885958 /nfs/dbraw/zinc/88/59/58/568885958.db2.gz VPCLEJTURITCMB-UHFFFAOYSA-N 0 0 400.500 4.601 50 30 HJEARN N#Cc1ccccc1NC(=O)CSc1ncnc2sc(-c3ccccc3)cc21 ZINC000003421947 568900019 /nfs/dbraw/zinc/90/00/19/568900019.db2.gz XDKHOMJXVKQNIN-UHFFFAOYSA-N 0 0 402.504 4.961 50 30 HJEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCC(=O)c1c[nH]c2ccccc21 ZINC000003443181 568904130 /nfs/dbraw/zinc/90/41/30/568904130.db2.gz QBRQJZGWXDHFMN-UHFFFAOYSA-N 0 0 421.547 4.978 50 30 HJEARN CCOc1ccc2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(Cl)nc2c1 ZINC000001305202 568913532 /nfs/dbraw/zinc/91/35/32/568913532.db2.gz JVBCOPFUZSCUDH-AFUMVMLFSA-N 0 0 420.900 4.835 50 30 HJEARN Cc1cccn2c(=O)c(C=NNc3ccccc3)c(Nc3cccc(Cl)c3)nc12 ZINC000004134593 568915635 /nfs/dbraw/zinc/91/56/35/568915635.db2.gz GSNJOGAFNOWEQG-ZVHZXABRSA-N 0 0 403.873 4.846 50 30 HJEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000004042508 568935836 /nfs/dbraw/zinc/93/58/36/568935836.db2.gz BMNFJCCIORPLON-VXNXHJTFSA-N 0 0 405.457 4.872 50 30 HJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3Cl)cc2)cc1 ZINC000001424916 568938846 /nfs/dbraw/zinc/93/88/46/568938846.db2.gz MAXQJMHZJNSMGH-OEAKJJBVSA-N 0 0 414.914 4.540 50 30 HJEARN C=CCNC(=S)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000004083385 568939338 /nfs/dbraw/zinc/93/93/38/568939338.db2.gz LINJPABDUPOLQB-BHGWPJFGSA-N 0 0 417.365 4.980 50 30 HJEARN C=CCN1c2ccccc2[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)C1=O ZINC000004146226 568946481 /nfs/dbraw/zinc/94/64/81/568946481.db2.gz SEVLWFJZPNJQSY-OZXSUGGESA-N 0 0 407.473 4.616 50 30 HJEARN CCC[C@@H]1SC2=NC(C)=C(C(C)=O)[C@H](c3c(OC)ccc4ccccc43)N2C1=O ZINC000001436886 568957222 /nfs/dbraw/zinc/95/72/22/568957222.db2.gz UEYJWYRYBYSBQX-GHTZIAJQSA-N 0 0 408.523 4.866 50 30 HJEARN Cc1nc2sc(C#N)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1 ZINC000001436957 568957396 /nfs/dbraw/zinc/95/73/96/568957396.db2.gz BFKUYZIKDJHKQO-UHFFFAOYSA-N 0 0 400.301 4.555 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccccc2OC)c1 ZINC000004279050 568958334 /nfs/dbraw/zinc/95/83/34/568958334.db2.gz PCYKTEITJQCVHS-NTEUORMPSA-N 0 0 406.409 4.958 50 30 HJEARN O=C(/C=C/c1ccccc1F)c1cc(F)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004279013 568958429 /nfs/dbraw/zinc/95/84/29/568958429.db2.gz TVMXKDGPOUZFMK-CSKARUKUSA-N 0 0 409.344 4.988 50 30 HJEARN COc1cccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)c1 ZINC000004279840 568958466 /nfs/dbraw/zinc/95/84/66/568958466.db2.gz QUSALJBTUQAJLG-FQEVSTJZSA-N 0 0 406.873 4.629 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1OC ZINC000005478341 568965448 /nfs/dbraw/zinc/96/54/48/568965448.db2.gz VVGXVRLAAIVDCJ-UHFFFAOYSA-N 0 0 422.554 4.994 50 30 HJEARN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)cc1 ZINC000006204306 568967243 /nfs/dbraw/zinc/96/72/43/568967243.db2.gz MWBSSAYIDZXFGZ-UHFFFAOYSA-N 0 0 412.946 4.648 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@H]1c1cccs1 ZINC000008000750 568967688 /nfs/dbraw/zinc/96/76/88/568967688.db2.gz CWILRIWVZAKYJQ-FQEVSTJZSA-N 0 0 413.955 4.921 50 30 HJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NC2CCCCCC2)c1 ZINC000008085441 568973241 /nfs/dbraw/zinc/97/32/41/568973241.db2.gz HFKRJEGZEXBORM-UHFFFAOYSA-N 0 0 407.539 4.742 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)SC1=S ZINC000012343699 568994601 /nfs/dbraw/zinc/99/46/01/568994601.db2.gz SXOKXZRCCZUALA-OQLLNIDSSA-N 0 0 406.872 4.895 50 30 HJEARN C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O ZINC000013881600 569000866 /nfs/dbraw/zinc/00/08/66/569000866.db2.gz XNWVUQKPFYIDEW-YBEGLDIGSA-N 0 0 402.269 4.687 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1 ZINC000013720109 569000681 /nfs/dbraw/zinc/00/06/81/569000681.db2.gz MWUYPQRPPRMLAV-UHFFFAOYSA-N 0 0 408.523 4.684 50 30 HJEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc3sc(C)nc3c2)on1 ZINC000014975877 569004080 /nfs/dbraw/zinc/00/40/80/569004080.db2.gz PKANUJDZUMLTPH-GDBMZVCRSA-N 0 0 409.511 4.907 50 30 HJEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2ccccc2o1 ZINC000015019327 569004358 /nfs/dbraw/zinc/00/43/58/569004358.db2.gz JYHLPZISHSGVEE-WBVHZDCISA-N 0 0 410.543 4.664 50 30 HJEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccccc1F)sc1c2CCCC1 ZINC000000628209 569005952 /nfs/dbraw/zinc/00/59/52/569005952.db2.gz IBKSIHLKQAVCNK-UHFFFAOYSA-N 0 0 414.527 4.637 50 30 HJEARN COc1ccc(/N=C/c2cc(I)cc(C)c2O)cc1Cl ZINC000001502102 569006048 /nfs/dbraw/zinc/00/60/48/569006048.db2.gz BBBCWIFEGSOLNP-QGMBQPNBSA-N 0 0 401.631 4.718 50 30 HJEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000001049471 569006292 /nfs/dbraw/zinc/00/62/92/569006292.db2.gz SBOKAEIEHHYCDA-QFIPXVFZSA-N 0 0 403.478 4.949 50 30 HJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCc1ccc2c(c1)OCO2 ZINC000001109468 569006446 /nfs/dbraw/zinc/00/64/46/569006446.db2.gz OCKZFOSIMJBLQD-UHFFFAOYSA-N 0 0 424.503 4.925 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000002159370 569006959 /nfs/dbraw/zinc/00/69/59/569006959.db2.gz NQPSVWZUGZDXIY-WQRHYEAKSA-N 0 0 401.846 4.728 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2sc(C)c(C)c2c1=O ZINC000002334941 569007190 /nfs/dbraw/zinc/00/71/90/569007190.db2.gz NLSPRZZWBGGWRA-UHFFFAOYSA-N 0 0 413.568 4.554 50 30 HJEARN C#CCn1c2ccc(C)cc2sc1=NC(=O)Nc1cc(C(F)(F)F)ccc1OC ZINC000019891228 569018512 /nfs/dbraw/zinc/01/85/12/569018512.db2.gz PDMDPKNMFVNQSV-NCELDCMTSA-N 0 0 419.428 4.805 50 30 HJEARN N#Cc1cccc(Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 ZINC000090610237 569042685 /nfs/dbraw/zinc/04/26/85/569042685.db2.gz MZMJOYDWQJXYGL-UHFFFAOYSA-N 0 0 405.255 4.888 50 30 HJEARN CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]21 ZINC000242548872 569055014 /nfs/dbraw/zinc/05/50/14/569055014.db2.gz LXMSZDCAJNLERA-JWWRFTTHSA-N 0 0 416.583 4.852 50 30 HJEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000253497934 569058247 /nfs/dbraw/zinc/05/82/47/569058247.db2.gz OSPYUOYEOOYDPK-SDLUQVTBSA-N 0 0 408.538 4.716 50 30 HJEARN FC1(F)C(F)(F)[C@@]2(F)[C@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000097972143 569069212 /nfs/dbraw/zinc/06/92/12/569069212.db2.gz NLQOEOVORMKOIY-LWMBPPNESA-N 0 0 412.067 4.877 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000006610845 569074252 /nfs/dbraw/zinc/07/42/52/569074252.db2.gz AJLCPRGQNIKHEQ-UHFFFAOYSA-N 0 0 413.502 4.854 50 30 HJEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(F)cc1 ZINC000064775600 569093622 /nfs/dbraw/zinc/09/36/22/569093622.db2.gz AUTRUEIOGATQFV-JOCHJYFZSA-N 0 0 416.456 4.605 50 30 HJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3ccc(C)cc3)C2=O)cc1 ZINC000006715224 569097587 /nfs/dbraw/zinc/09/75/87/569097587.db2.gz FHGFDQITVMNODE-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCCC2)n1 ZINC000006727286 569101816 /nfs/dbraw/zinc/10/18/16/569101816.db2.gz RZGCVHLGCWWLSR-UHFFFAOYSA-N 0 0 413.485 4.622 50 30 HJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4C)nn32)cc1 ZINC000006732551 569103625 /nfs/dbraw/zinc/10/36/25/569103625.db2.gz FAPFJNRRXSWWNR-QFIPXVFZSA-N 0 0 414.509 4.920 50 30 HJEARN C=CCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(OCC)cc3s2)n1 ZINC000006748100 569108538 /nfs/dbraw/zinc/10/85/38/569108538.db2.gz FGKQKQZTOSVEJR-UHFFFAOYSA-N 0 0 406.920 4.669 50 30 HJEARN Cc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 ZINC000064874250 569114180 /nfs/dbraw/zinc/11/41/80/569114180.db2.gz MHENPUFGOJMOMY-QHCPKHFHSA-N 0 0 412.493 4.774 50 30 HJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 ZINC000065034314 569158073 /nfs/dbraw/zinc/15/80/73/569158073.db2.gz PBARTUMNMYRSLM-UHFFFAOYSA-N 0 0 424.426 4.980 50 30 HJEARN C=CCN(C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12)c1ccccc1 ZINC000006892592 569174306 /nfs/dbraw/zinc/17/43/06/569174306.db2.gz HRIARKGIYWOGQU-UHFFFAOYSA-N 0 0 410.473 4.832 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C ZINC000006911802 569179008 /nfs/dbraw/zinc/17/90/08/569179008.db2.gz DAFYHFHSJLNRRF-DZGCQCFKSA-N 0 0 414.506 4.530 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1c(F)cccc1Cl ZINC000170618193 569247897 /nfs/dbraw/zinc/24/78/97/569247897.db2.gz NRHAOPQWVITGCH-YCRPNKLZSA-N 0 0 402.849 4.807 50 30 HJEARN COc1cc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)cc(OC)c1OC ZINC000002084444 569277931 /nfs/dbraw/zinc/27/79/31/569277931.db2.gz WKZVAUSAZJPKNS-UHFFFAOYSA-N 0 0 400.500 4.557 50 30 HJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000006876080 569280214 /nfs/dbraw/zinc/28/02/14/569280214.db2.gz BSOJVMQGLYUZAW-LFVJCYFKSA-N 0 0 415.522 4.877 50 30 HJEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2C1 ZINC000002092867 569280320 /nfs/dbraw/zinc/28/03/20/569280320.db2.gz SVDXRMYVLYUDRP-LLVKDONJSA-N 0 0 414.443 4.512 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c1 ZINC000002098252 569281159 /nfs/dbraw/zinc/28/11/59/569281159.db2.gz IZAXEVMVDYCTSM-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN Cc1ccc(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1I ZINC000252460713 569286747 /nfs/dbraw/zinc/28/67/47/569286747.db2.gz HQVHDUBRXMQLBF-UHFFFAOYSA-N 0 0 400.603 4.912 50 30 HJEARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007597611 569287785 /nfs/dbraw/zinc/28/77/85/569287785.db2.gz XHUHYDLSMASGAQ-OAHLLOKOSA-N 0 0 417.421 4.548 50 30 HJEARN COc1ccc(N=C2S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000252588698 569294862 /nfs/dbraw/zinc/29/48/62/569294862.db2.gz ADUQDWOLHVZNDF-CMVSNXJPSA-N 0 0 418.902 4.600 50 30 HJEARN Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1N=Cc1c[nH]c2ccccc12 ZINC000252591327 569295637 /nfs/dbraw/zinc/29/56/37/569295637.db2.gz AZPWNSJYJPJNGC-UHFFFAOYSA-N 0 0 422.488 4.956 50 30 HJEARN CCCN1C(=O)/C(=C/c2cccc(OCC)c2O)SC1=Nc1ccc(OC)cc1 ZINC000252598752 569296702 /nfs/dbraw/zinc/29/67/02/569296702.db2.gz DDEWMRMAJKRPQH-NPPZMEKISA-N 0 0 412.511 4.814 50 30 HJEARN CCN1C(=O)/C(=C/c2ccc(Br)o2)SC1=Nc1ccc(OC)cc1 ZINC000252612283 569300566 /nfs/dbraw/zinc/30/05/66/569300566.db2.gz IROKIUNLXQPEAI-TUALIXKCSA-N 0 0 407.289 4.675 50 30 HJEARN O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2O)n1 ZINC000252617046 569301616 /nfs/dbraw/zinc/30/16/16/569301616.db2.gz KKYBPGVFJQIUQJ-UHFFFAOYSA-N 0 0 411.421 4.870 50 30 HJEARN O=C(ON=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000252618365 569302523 /nfs/dbraw/zinc/30/25/23/569302523.db2.gz LFLKQAPQOZBZIP-BBGADPMGSA-N 0 0 417.377 4.778 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=Nc1ccc(OCC)cc1 ZINC000252619106 569302650 /nfs/dbraw/zinc/30/26/50/569302650.db2.gz LMLICCXUQDNJSL-UBWZAKNHSA-N 0 0 424.522 4.886 50 30 HJEARN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(OC)c1OC ZINC000252620787 569307555 /nfs/dbraw/zinc/30/75/55/569307555.db2.gz MMASSHNORYDMTQ-BNCGLULESA-N 0 0 418.902 4.600 50 30 HJEARN Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1N=Cc1ccc(Cl)cc1 ZINC000252627616 569310980 /nfs/dbraw/zinc/31/09/80/569310980.db2.gz RXXVJSOLUYPQPZ-UHFFFAOYSA-N 0 0 412.927 4.822 50 30 HJEARN Fc1cccc(Cl)c1CN=Nc1ccc(N=NCc2c(F)cccc2Cl)nn1 ZINC000252628528 569311329 /nfs/dbraw/zinc/31/13/29/569311329.db2.gz SSGUNDJGILWXMC-UHFFFAOYSA-N 0 0 421.238 4.954 50 30 HJEARN CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1 ZINC000000645868 569383945 /nfs/dbraw/zinc/38/39/45/569383945.db2.gz OUMALKZJXAYAGD-UHFFFAOYSA-N 0 0 413.477 4.699 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COc3cccc(Br)c3)sc2C1 ZINC000000715925 569384231 /nfs/dbraw/zinc/38/42/31/569384231.db2.gz KZYAHZWBQDYPPW-NSHDSACASA-N 0 0 405.317 4.525 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc1OC ZINC000012663030 569402709 /nfs/dbraw/zinc/40/27/09/569402709.db2.gz KLMCRRMMBBZYAO-QRVIBDJDSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN Cc1cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c(C)n1CCC1=CCCCC1 ZINC000013014001 569406722 /nfs/dbraw/zinc/40/67/22/569406722.db2.gz GZXDFSNFABTGEH-UHFFFAOYSA-N 0 0 419.554 4.691 50 30 HJEARN CCCCCCCCCCCCNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000070672664 569413199 /nfs/dbraw/zinc/41/31/99/569413199.db2.gz GKEOXXIQICWNGW-RTWAWAEBSA-N 0 0 401.595 4.898 50 30 biogenic HJEARN COc1cccc(Cl)c1CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(C)C ZINC000328589535 569414717 /nfs/dbraw/zinc/41/47/17/569414717.db2.gz UOHPTOFWKKGKRQ-QGZVFWFLSA-N 0 0 410.942 4.883 50 30 HJEARN O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1cccc(-c2noc(C(F)(F)F)n2)c1 ZINC000328593201 569415544 /nfs/dbraw/zinc/41/55/44/569415544.db2.gz ZPXJLJYWZDYWQR-UHFFFAOYSA-N 0 0 417.322 4.717 50 30 HJEARN CC(C)(C)OC(=O)N1CCC(Cc2ccccc2C(=O)NCCc2ccc[nH]2)CC1 ZINC000328596331 569416067 /nfs/dbraw/zinc/41/60/67/569416067.db2.gz HLGBFCLNCLMAKZ-UHFFFAOYSA-N 0 0 411.546 4.752 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000019461104 569421474 /nfs/dbraw/zinc/42/14/74/569421474.db2.gz IYGCXBHEYNDMPP-TZIWHRDSSA-N 0 0 400.434 4.637 50 30 HJEARN CC(C)(C)OC(=O)N1CCN(C(=O)Nc2sc3ccccc3c2Cl)[C@@H](C#N)C1 ZINC000079100343 569427467 /nfs/dbraw/zinc/42/74/67/569427467.db2.gz FYAKIWGCLAUMMQ-LBPRGKRZSA-N 0 0 420.922 4.531 50 30 HJEARN CN(C(=O)CSc1nc2ccccc2n1Cc1ccccc1C#N)c1ccccc1 ZINC000008609230 571093697 /nfs/dbraw/zinc/09/36/97/571093697.db2.gz CSHFRBUZEMMQBQ-UHFFFAOYSA-N 0 0 412.518 4.711 50 30 HJEARN COC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(F)cc2)C1=O ZINC000008750246 571112216 /nfs/dbraw/zinc/11/22/16/571112216.db2.gz ABHSTKMEOZVDAJ-DHDCSXOGSA-N 0 0 423.387 4.998 50 30 HJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC)cc1OC ZINC000008917153 571153267 /nfs/dbraw/zinc/15/32/67/571153267.db2.gz GGAIHFJNUHKWNT-QFIPXVFZSA-N 0 0 419.477 4.630 50 30 HJEARN N#CCc1cccc(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 ZINC000040132226 571184580 /nfs/dbraw/zinc/18/45/80/571184580.db2.gz PDFHOPJAQCKIJL-UHFFFAOYSA-N 0 0 412.312 4.815 50 30 HJEARN Cc1nc(CCN2C(=O)[C@H](Oc3ccc(C)cc3C)[C@@H]2c2ccc(C#N)cc2)cs1 ZINC000040157714 571204292 /nfs/dbraw/zinc/20/42/92/571204292.db2.gz DOYUITCCRILMNG-XZOQPEGZSA-N 0 0 417.534 4.514 50 30 HJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)C(C)(C)C)ccc3C1=O)cn2C ZINC000008993288 571207887 /nfs/dbraw/zinc/20/78/87/571207887.db2.gz HMFOGGROYABFTP-UFFVCSGVSA-N 0 0 405.450 4.755 50 30 HJEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)NC2CCCC2)n1 ZINC000009044594 571215343 /nfs/dbraw/zinc/21/53/43/571215343.db2.gz RQUCWVKGEGTCCX-UHFFFAOYSA-N 0 0 421.332 4.932 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186550 571234909 /nfs/dbraw/zinc/23/49/09/571234909.db2.gz XIPUPLDGKFTCPZ-LJQANCHMSA-N 0 0 420.490 4.551 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccc(Br)cc1 ZINC000009191743 571235597 /nfs/dbraw/zinc/23/55/97/571235597.db2.gz VVXWVIOCRCAKBY-GRSHGNNSSA-N 0 0 422.234 4.680 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009456696 571260235 /nfs/dbraw/zinc/26/02/35/571260235.db2.gz VKKYWBJXTIIYIV-HXUWFJFHSA-N 0 0 422.868 4.982 50 30 HJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000009482078 571262146 /nfs/dbraw/zinc/26/21/46/571262146.db2.gz KYFDNVNWBPHYJY-QMHKHESXSA-N 0 0 416.477 4.958 50 30 HJEARN N#CCn1c(CN2CCC[C@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O ZINC000009516737 571265072 /nfs/dbraw/zinc/26/50/72/571265072.db2.gz WDCIHNQTDOIYNM-QUCCMNQESA-N 0 0 418.566 4.803 50 30 HJEARN C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 ZINC000009816927 571286085 /nfs/dbraw/zinc/28/60/85/571286085.db2.gz LCSRPSHHVOOZQK-HNNXBMFYSA-N 0 0 423.567 4.769 50 30 HJEARN C[C@@H](NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1cccs1 ZINC000009835322 571287745 /nfs/dbraw/zinc/28/77/45/571287745.db2.gz MHVFDZKILUODQT-OAHLLOKOSA-N 0 0 421.547 4.842 50 30 HJEARN C[C@H](NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1cccs1 ZINC000009835320 571287779 /nfs/dbraw/zinc/28/77/79/571287779.db2.gz MHVFDZKILUODQT-HNNXBMFYSA-N 0 0 421.547 4.842 50 30 HJEARN Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)s2)c1 ZINC000009983435 571293575 /nfs/dbraw/zinc/29/35/75/571293575.db2.gz UXFAWTYRMNPXRZ-UHFFFAOYSA-N 0 0 415.931 4.846 50 30 HJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 ZINC000009988371 571293738 /nfs/dbraw/zinc/29/37/38/571293738.db2.gz MCNPXWNFHVUHGC-UHFFFAOYSA-N 0 0 423.548 4.660 50 30 HJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccccc2F)cc1OC ZINC000010412397 571302165 /nfs/dbraw/zinc/30/21/65/571302165.db2.gz KJFAMLRTUYUCAW-SFHVURJKSA-N 0 0 414.477 4.612 50 30 HJEARN N#Cc1c(F)c(F)c(Nc2c(Cl)cccc2Cl)c(F)c1N1CCOCC1 ZINC000001812887 132247949 /nfs/dbraw/zinc/24/79/49/132247949.db2.gz PLYSFALENJDSRY-UHFFFAOYSA-N 0 0 402.203 4.863 50 30 HJEARN Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N/C[C@@H]2CCCO2)cc1 ZINC000018325275 518207778 /nfs/dbraw/zinc/20/77/78/518207778.db2.gz NPWSIZPOYPNIHD-IYHCKTHZSA-N 0 0 410.315 4.900 50 30 HJEARN C=C(Cl)C[S@](=O)Cc1csc(-c2cc(Br)ccc2OC)n1 ZINC000032801387 518653531 /nfs/dbraw/zinc/65/35/31/518653531.db2.gz FQTACYDOKKZCIE-OAQYLSRUSA-N 0 0 406.754 4.582 50 30 HJEARN C=CCN(C(=O)c1cc(C(C)C)nc2c1c(C)nn2C)c1nc2c(s1)CCCC2 ZINC000026007268 518737130 /nfs/dbraw/zinc/73/71/30/518737130.db2.gz QCEDJSOPUVZQQM-UHFFFAOYSA-N 0 0 409.559 4.568 50 30 HJEARN C=CCN(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)c1ccccc1F ZINC000036106298 518796511 /nfs/dbraw/zinc/79/65/11/518796511.db2.gz RMPVMWIQNCIYAT-UHFFFAOYSA-N 0 0 412.486 4.698 50 30 HJEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)c2cccc(Cl)c21 ZINC000032105785 518849105 /nfs/dbraw/zinc/84/91/05/518849105.db2.gz KGLIWRNNEMDQHF-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)c2cccc(C)c21 ZINC000032094946 518849404 /nfs/dbraw/zinc/84/94/04/518849404.db2.gz UTEFBXGVCBWSEA-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1COc2c3sc(NC(=O)c4ccccc4)c(C(=O)OCC)c3ccc2C1 ZINC000055201796 518869474 /nfs/dbraw/zinc/86/94/74/518869474.db2.gz JFRJTJQNRGMBKA-UHFFFAOYSA-N 0 0 422.506 4.668 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccccc3Cl)cc2-c2ccccc2S1(=O)=O ZINC000033271890 518876112 /nfs/dbraw/zinc/87/61/12/518876112.db2.gz FMLXZRUGGGVZIQ-UHFFFAOYSA-N 0 0 424.909 4.954 50 30 HJEARN C=CCNC(=O)Nc1cccc(N2CCCN(Cc3ccc(C(C)C)cc3)C2=O)c1 ZINC000034737240 518912059 /nfs/dbraw/zinc/91/20/59/518912059.db2.gz GSTKGTCKGADTQQ-UHFFFAOYSA-N 0 0 406.530 4.950 50 30 HJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 ZINC000020892380 519045867 /nfs/dbraw/zinc/04/58/67/519045867.db2.gz MRYSPOULSXYYQS-QFIPXVFZSA-N 0 0 405.523 4.829 50 30 HJEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c1 ZINC000021726148 519062375 /nfs/dbraw/zinc/06/23/75/519062375.db2.gz NGSSSBYWHFTERN-QGZVFWFLSA-N 0 0 416.506 4.829 50 30 HJEARN C=CCc1cc(C(=O)Nc2cccc(OCc3ccccn3)c2)cc(OC)c1OC ZINC000031454341 519130495 /nfs/dbraw/zinc/13/04/95/519130495.db2.gz DIJSXZJHATXBBU-UHFFFAOYSA-N 0 0 404.466 4.659 50 30 HJEARN C=CCn1c(CSc2ccccc2)nn(CC(=O)Nc2ccc(C)cc2)c1=S ZINC000008550210 519190648 /nfs/dbraw/zinc/19/06/48/519190648.db2.gz RPYQQTBPTJTZQD-UHFFFAOYSA-N 0 0 410.568 4.840 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1C1CCCCC1 ZINC000006790045 519212297 /nfs/dbraw/zinc/21/22/97/519212297.db2.gz DOLFTTAAJUYECB-UHFFFAOYSA-N 0 0 415.950 4.768 50 30 HJEARN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2ccccc2o1 ZINC000009327575 519232967 /nfs/dbraw/zinc/23/29/67/519232967.db2.gz KOCJRSPPFXUTLX-UHFFFAOYSA-N 0 0 420.450 4.761 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])s1 ZINC000001045758 520258501 /nfs/dbraw/zinc/25/85/01/520258501.db2.gz FRGPISVFNLHOPE-UHFFFAOYSA-N 0 0 400.500 4.630 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000019972790 520497521 /nfs/dbraw/zinc/49/75/21/520497521.db2.gz LSOWTMOKKWLXDD-YCRPNKLZSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cccn2C)C1=O ZINC000036257875 520535229 /nfs/dbraw/zinc/53/52/29/520535229.db2.gz ANIPZKWBUUNSNI-RVDMUPIBSA-N 0 0 422.428 4.588 50 30 HJEARN CCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828694 520701373 /nfs/dbraw/zinc/70/13/73/520701373.db2.gz SCQROVMSBOXUCO-GOSISDBHSA-N 0 0 414.918 4.534 50 30 HJEARN CCCCNc1ccccc1C(=O)OCC(=O)c1cn(CCC#N)c2ccccc12 ZINC000012538617 520701435 /nfs/dbraw/zinc/70/14/35/520701435.db2.gz GEVVIBUNKRCDGE-UHFFFAOYSA-N 0 0 403.482 4.807 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000626386 520819095 /nfs/dbraw/zinc/81/90/95/520819095.db2.gz IHIFJMCQMGWFKV-QHCPKHFHSA-N 0 0 422.569 4.842 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)c(F)c1 ZINC000097104988 521091352 /nfs/dbraw/zinc/09/13/52/521091352.db2.gz KBEUVHCLKVLHMO-UWJYYQICSA-N 0 0 402.849 4.807 50 30 HJEARN CCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023305641 521406799 /nfs/dbraw/zinc/40/67/99/521406799.db2.gz NMSLTJFJYFNDNS-HSZRJFAPSA-N 0 0 410.539 4.860 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(F)cc2)c(C)n1 ZINC000032973047 521650282 /nfs/dbraw/zinc/65/02/82/521650282.db2.gz MWFYPZQRFUMWBV-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2C)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972878 521650523 /nfs/dbraw/zinc/65/05/23/521650523.db2.gz PZFRMGSDJAKJQW-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)S/C1=N\c1ccccc1 ZINC000023382531 521698174 /nfs/dbraw/zinc/69/81/74/521698174.db2.gz MEWJCBZYEHVZHJ-MONBMGCGSA-N 0 0 424.522 4.643 50 30 HJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)cc1 ZINC000000956631 522045974 /nfs/dbraw/zinc/04/59/74/522045974.db2.gz SDMXFRDIEWENRR-QRVIBDJDSA-N 0 0 416.429 4.677 50 30 biogenic HJEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OC(C)C ZINC000019840415 522309393 /nfs/dbraw/zinc/30/93/93/522309393.db2.gz NLXVJADTRJFVKB-UHFFFAOYSA-N 0 0 415.917 4.837 50 30 HJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)ccc1O ZINC000033321080 522920784 /nfs/dbraw/zinc/92/07/84/522920784.db2.gz WJQBQYYGDBPXJO-AOMKIAJQSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccc(-c2n[nH]cc2C=NN=C2c3ccccc3-c3ccccc32)cc1OC ZINC000017087925 523179131 /nfs/dbraw/zinc/17/91/31/523179131.db2.gz ZOMYFAMNFVOVJO-JFLMPSFJSA-N 0 0 408.461 4.946 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3ccc(OC)cc3)CO4)C2=O)cc1 ZINC000011865269 523421948 /nfs/dbraw/zinc/42/19/48/523421948.db2.gz PUXFHSPVYYKELG-QRVIBDJDSA-N 0 0 415.445 4.677 50 30 HJEARN CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2)C1=O ZINC000033735049 523422049 /nfs/dbraw/zinc/42/20/49/523422049.db2.gz IYSWZQWBFPRQDG-BGBIMMFTSA-N 0 0 416.344 4.693 50 30 HJEARN COc1ccc(/C=C\C(=O)c2ccc(N3CCOCC3)cc2Cl)cc1OC(F)F ZINC000098059451 523435896 /nfs/dbraw/zinc/43/58/96/523435896.db2.gz ZQXOMXIMPCFZGI-KXFIGUGUSA-N 0 0 423.843 4.683 50 30 HJEARN COc1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000097466926 523466801 /nfs/dbraw/zinc/46/68/01/523466801.db2.gz CCLHISZPVKFXND-NFYINOHLSA-N 0 0 412.511 4.669 50 30 HJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984185 523572312 /nfs/dbraw/zinc/57/23/12/523572312.db2.gz JLFXSAQTFQAVGD-UHFFFAOYSA-N 0 0 419.502 4.962 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2)c1C ZINC000032973126 523635680 /nfs/dbraw/zinc/63/56/80/523635680.db2.gz KUIIXOBBISOQKQ-UHFFFAOYSA-N 0 0 423.948 4.614 50 30 HJEARN CCc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020558907 523962111 /nfs/dbraw/zinc/96/21/11/523962111.db2.gz CBURSJLGLHKYJV-XQNSMLJCSA-N 0 0 418.518 4.735 50 30 HJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(Cc2ccccc2)o1 ZINC000032945510 524034360 /nfs/dbraw/zinc/03/43/60/524034360.db2.gz GLDMQNWDIJWNMU-ZHZULCJRSA-N 0 0 405.523 4.633 50 30 HJEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)C1 ZINC000020647744 524091811 /nfs/dbraw/zinc/09/18/11/524091811.db2.gz RZMFNFXKVJUALX-PDYUXYPTSA-N 0 0 402.494 4.732 50 30 HJEARN C[C@H]1CCCN(CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000027838933 524092003 /nfs/dbraw/zinc/09/20/03/524092003.db2.gz LPRKJRQPJHJQEV-FCQRAFMMSA-N 0 0 401.432 4.862 50 30 HJEARN Cc1ccc(C)c(N2CCN(/C(=N\c3ccccc3)NC(=O)c3ccccc3)CC2)c1 ZINC000032946320 524122461 /nfs/dbraw/zinc/12/24/61/524122461.db2.gz OUEIEBOQZVWPIT-UHFFFAOYSA-N 0 0 412.537 4.543 50 30 HJEARN Cc1ccc(COc2ccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4ncnn43)cc2)cc1 ZINC000000956301 524627647 /nfs/dbraw/zinc/62/76/47/524627647.db2.gz TWYRXMISDOKGKQ-HSZRJFAPSA-N 0 0 414.509 4.824 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2)cc1OC ZINC000028052511 525234152 /nfs/dbraw/zinc/23/41/52/525234152.db2.gz JFWCYHYDRRAKST-GAJHUEQPSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccsc1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000025665371 525838793 /nfs/dbraw/zinc/83/87/93/525838793.db2.gz FJTCTZQQYWQOEY-UHFFFAOYSA-N 0 0 420.563 4.651 50 30 HJEARN S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC1CCCCC1 ZINC000025584314 526382935 /nfs/dbraw/zinc/38/29/35/526382935.db2.gz LHSJFUBNIJUSRN-LFVJCYFKSA-N 0 0 403.555 4.670 50 30 HJEARN NC(=NOCc1csc(Br)c1)c1ccc(Oc2ccccc2)nc1 ZINC000058379182 526804692 /nfs/dbraw/zinc/80/46/92/526804692.db2.gz UJBJRHHGWDIADH-UHFFFAOYSA-N 0 0 404.289 4.535 50 30 HJEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1F ZINC000000970243 526833810 /nfs/dbraw/zinc/83/38/10/526833810.db2.gz IWFJAVZFDDYBEW-HXUWFJFHSA-N 0 0 407.466 4.708 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccc(F)cc4)nn3[C@@H](c3ccccc3F)C12 ZINC000020850453 526969419 /nfs/dbraw/zinc/96/94/19/526969419.db2.gz JACLXAHLGJTNPU-FQEVSTJZSA-N 0 0 424.476 4.871 50 30 HJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1cccc(Cl)c1 ZINC000008990313 527124434 /nfs/dbraw/zinc/12/44/34/527124434.db2.gz NQBGNSGDJZOEPL-NDENLUEZSA-N 0 0 412.850 4.724 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Cl)c1)CN(Cc1ccncc1)CO3 ZINC000009422808 527125002 /nfs/dbraw/zinc/12/50/02/527125002.db2.gz WHLLJBLSWIYSGQ-NHDPSOOVSA-N 0 0 404.853 4.703 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C ZINC000032972271 527628093 /nfs/dbraw/zinc/62/80/93/527628093.db2.gz JFXFGISAVNWZEB-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(C)cc1C ZINC000032972345 527629202 /nfs/dbraw/zinc/62/92/02/527629202.db2.gz LKCDGASYCCRDIE-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CS1 ZINC000013763657 534944849 /nfs/dbraw/zinc/94/48/49/534944849.db2.gz KKSTZMQUJPCHHY-UHFFFAOYSA-N 0 0 411.596 4.650 50 30 HJEARN COc1ccc([C@H](CC(=O)c2ccc(C)cc2)[C@@H](C#N)C(=O)N2CCCCC2)cc1 ZINC000000624383 557021044 /nfs/dbraw/zinc/02/10/44/557021044.db2.gz LAUWHMYQTFKZDF-XZOQPEGZSA-N 0 0 404.510 4.513 50 30 HJEARN O=C(CCc1ccccc1)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000000626131 557022582 /nfs/dbraw/zinc/02/25/82/557022582.db2.gz RMQHAGFUBCYBAC-DEOSSOPVSA-N 0 0 415.464 4.923 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000000781208 557078804 /nfs/dbraw/zinc/07/88/04/557078804.db2.gz COYXAENZIJPINH-IVZQSRNASA-N 0 0 411.523 4.963 50 30 HJEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2 ZINC000000808767 557087124 /nfs/dbraw/zinc/08/71/24/557087124.db2.gz MJWAXLKABQMJOB-NSYGIPOTSA-N 0 0 411.461 4.790 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000849842 557100624 /nfs/dbraw/zinc/10/06/24/557100624.db2.gz HVSAVGXUSWOHLP-JOCHJYFZSA-N 0 0 405.454 4.758 50 30 HJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(N2CCCC2)o1 ZINC000001013576 557142519 /nfs/dbraw/zinc/14/25/19/557142519.db2.gz YIMUXHNPLGQVOT-PTNGSMBKSA-N 0 0 418.316 4.534 50 30 HJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000001019959 557143975 /nfs/dbraw/zinc/14/39/75/557143975.db2.gz WSIAWOBYHGAOIR-JOCHJYFZSA-N 0 0 417.461 4.765 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccsc1 ZINC000001128506 557196943 /nfs/dbraw/zinc/19/69/43/557196943.db2.gz QSAMDMWRKWMVCE-VGSWGCGISA-N 0 0 423.534 4.681 50 30 HJEARN CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br ZINC000001157434 557215221 /nfs/dbraw/zinc/21/52/21/557215221.db2.gz PAGZWAKKLLQESB-UHFFFAOYSA-N 0 0 417.299 4.976 50 30 HJEARN O=C(C=Cc1ccccc1)NC1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1 ZINC000001795986 557288591 /nfs/dbraw/zinc/28/85/91/557288591.db2.gz IKXOJPSJXYNQEQ-KXKTWFEWSA-N 0 0 419.488 4.985 50 30 HJEARN O=C(C=Cc1ccccc1)NC1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 ZINC000001795992 557288701 /nfs/dbraw/zinc/28/87/01/557288701.db2.gz 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O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 ZINC000004079729 557510665 /nfs/dbraw/zinc/51/06/65/557510665.db2.gz FYFUQHWHGLQJHZ-GKVSMKOHSA-N 0 0 411.461 4.790 50 30 HJEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2 ZINC000004079765 557510691 /nfs/dbraw/zinc/51/06/91/557510691.db2.gz FYFUQHWHGLQJHZ-CRICUBBOSA-N 0 0 411.461 4.790 50 30 HJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000004113025 557514946 /nfs/dbraw/zinc/51/49/46/557514946.db2.gz FJONWGZRKCILRU-QFIPXVFZSA-N 0 0 422.912 4.955 50 30 HJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004150309 557520659 /nfs/dbraw/zinc/52/06/59/557520659.db2.gz LTLPUNDLGYIJMJ-MRXNPFEDSA-N 0 0 413.568 4.619 50 30 HJEARN O=C(Nc1ccccc1)C1=Cc2ccccc2C(=NNc2ccc(Cl)cc2)C1=O ZINC000004368861 557547523 /nfs/dbraw/zinc/54/75/23/557547523.db2.gz HYFJJOAUPXVSSV-MEFGMAGPSA-N 0 0 401.853 4.761 50 30 HJEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 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/nfs/dbraw/zinc/86/74/10/568867410.db2.gz VWOCDXXVHZGAHF-UHFFFAOYSA-N 0 0 424.856 4.616 50 30 HJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000003268413 568870156 /nfs/dbraw/zinc/87/01/56/568870156.db2.gz MKXRRJLUGWRLSH-UHFFFAOYSA-N 0 0 417.519 4.598 50 30 HJEARN C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)N(CCC#N)c1ccccc1 ZINC000003453936 568906077 /nfs/dbraw/zinc/90/60/77/568906077.db2.gz YUWCBCKZYDQLPO-CYBMUJFWSA-N 0 0 407.695 4.817 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CC1 ZINC000003304239 568877248 /nfs/dbraw/zinc/87/72/48/568877248.db2.gz OQMVYUZCWQVKNW-UHFFFAOYSA-N 0 0 416.856 4.745 50 30 HJEARN Cc1oc2cc(OCC(=O)Nc3cccc(C#N)c3)ccc2c(=O)c1-c1ccccc1 ZINC000003326179 568881241 /nfs/dbraw/zinc/88/12/41/568881241.db2.gz KCBFZJJSZCNZIP-UHFFFAOYSA-N 0 0 410.429 4.658 50 30 HJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000003328850 568881656 /nfs/dbraw/zinc/88/16/56/568881656.db2.gz WOFCHAKRWRPTCQ-UHFFFAOYSA-N 0 0 410.499 4.806 50 30 HJEARN O=C(COc1ccccc1F)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F ZINC000003446206 568904589 /nfs/dbraw/zinc/90/45/89/568904589.db2.gz QFTDDYWIAVWKMH-UHFFFAOYSA-N 0 0 411.273 4.803 50 30 HJEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000003633720 568921584 /nfs/dbraw/zinc/92/15/84/568921584.db2.gz FUKFTDNLTDZTJV-RUZDIDTESA-N 0 0 414.461 4.842 50 30 HJEARN C=CCN(c1ccccc1)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000003742077 568925530 /nfs/dbraw/zinc/92/55/30/568925530.db2.gz UHWOHDHJQJOROI-XMMPIXPASA-N 0 0 400.478 4.830 50 30 HJEARN Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(Br)c1 ZINC000003961638 568930751 /nfs/dbraw/zinc/93/07/51/568930751.db2.gz GQCCMRGIPMUQHY-UHFFFAOYSA-N 0 0 405.317 4.587 50 30 HJEARN CCOC(=O)c1ccc(/N=C2\c3cc(OC)cc4c3N(C2=O)C(C)(C)C[C@@H]4C)cc1 ZINC000001411216 568931363 /nfs/dbraw/zinc/93/13/63/568931363.db2.gz IKZVKFZGIZOSAY-SHLVRQGHSA-N 0 0 406.482 4.625 50 30 HJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1OC ZINC000004944153 568964570 /nfs/dbraw/zinc/96/45/70/568964570.db2.gz QYPYLMCYFBXWMH-MRXNPFEDSA-N 0 0 409.873 4.778 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1ccncc1 ZINC000006138497 568967231 /nfs/dbraw/zinc/96/72/31/568967231.db2.gz DFCWVCCVDLPRHF-UHFFFAOYSA-N 0 0 407.543 4.600 50 30 HJEARN C=CCN(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)Cc1ccc(Cl)s1 ZINC000008163601 568979393 /nfs/dbraw/zinc/97/93/93/568979393.db2.gz BQGOPAYDVOWZHF-UHFFFAOYSA-N 0 0 414.962 4.831 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)c1ccc(C)cc1 ZINC000006066409 568991553 /nfs/dbraw/zinc/99/15/53/568991553.db2.gz XSNVVKQPNSFIHA-MRXNPFEDSA-N 0 0 411.502 4.854 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000013894183 569000933 /nfs/dbraw/zinc/00/09/33/569000933.db2.gz YFBIOMGGBIJLKV-UYRXBGFRSA-N 0 0 413.882 4.992 50 30 HJEARN C=CCN(C(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1nc2c(s1)CCCC2 ZINC000014241655 569002406 /nfs/dbraw/zinc/00/24/06/569002406.db2.gz YJJJFIDNHDYCLH-FQEVSTJZSA-N 0 0 407.539 4.505 50 30 HJEARN C=CCCC(=O)NCCc1nnc(SCc2ccccc2C)n1-c1ccc(F)cc1 ZINC000014973506 569004013 /nfs/dbraw/zinc/00/40/13/569004013.db2.gz OPXOOHIIDAPFCD-UHFFFAOYSA-N 0 0 424.545 4.632 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000015010428 569004257 /nfs/dbraw/zinc/00/42/57/569004257.db2.gz LEXOIPXLTGXKSR-UNOMPAQXSA-N 0 0 413.882 4.992 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2O)nnc1-c1cc2ccccc2o1 ZINC000015018926 569004374 /nfs/dbraw/zinc/00/43/74/569004374.db2.gz RCEFMMSVMBVTEA-UHFFFAOYSA-N 0 0 420.494 4.622 50 30 HJEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2ccccc2o1 ZINC000015019329 569004519 /nfs/dbraw/zinc/00/45/19/569004519.db2.gz JYHLPZISHSGVEE-NVXWUHKLSA-N 0 0 410.543 4.664 50 30 HJEARN Cc1sc2ncnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)c2c1C ZINC000006113077 569004954 /nfs/dbraw/zinc/00/49/54/569004954.db2.gz NIYIUQAJRCOONJ-UHFFFAOYSA-N 0 0 410.568 4.964 50 30 HJEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccccc1 ZINC000006133467 569014225 /nfs/dbraw/zinc/01/42/25/569014225.db2.gz CXJJHVTYOUEXOE-LKUDQCMESA-N 0 0 422.893 4.710 50 30 HJEARN CCCCOc1ccccc1C=NNC1=NC(=O)[C@H](Cc2ccc(C)c(C)c2)S1 ZINC000006397814 569046655 /nfs/dbraw/zinc/04/66/55/569046655.db2.gz VGWVJAIUZPSTIV-SGSZHJQISA-N 0 0 409.555 4.647 50 30 HJEARN CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC)Cc1ccccc1 ZINC000006429152 569048826 /nfs/dbraw/zinc/04/88/26/569048826.db2.gz WSYQHCIGIQWTHQ-LJQANCHMSA-N 0 0 402.498 4.607 50 30 HJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000006445164 569052957 /nfs/dbraw/zinc/05/29/57/569052957.db2.gz FEJXZDKBZBKCOC-FQEVSTJZSA-N 0 0 422.843 4.653 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 ZINC000064473858 569063616 /nfs/dbraw/zinc/06/36/16/569063616.db2.gz JAKIVZQYNSIBMR-UHFFFAOYSA-N 0 0 418.928 4.601 50 30 HJEARN C=CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@H]1c1cccc(F)c1 ZINC000006704882 569094724 /nfs/dbraw/zinc/09/47/24/569094724.db2.gz GKKCJNCLEGZRGX-SFHVURJKSA-N 0 0 415.411 4.623 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006720756 569098941 /nfs/dbraw/zinc/09/89/41/569098941.db2.gz GRCINFAWBVPXIB-HSZRJFAPSA-N 0 0 404.485 4.995 50 30 HJEARN Cc1ccc([C@H]2CC(=O)N(Cc3cccc(C#N)c3)C(C)=C2C(=O)OC(C)C)cc1 ZINC000006735862 569104056 /nfs/dbraw/zinc/10/40/56/569104056.db2.gz TZDSNUBXABIXDB-JOCHJYFZSA-N 0 0 402.494 4.608 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006785496 569121652 /nfs/dbraw/zinc/12/16/52/569121652.db2.gz PRLDBZWQVXZBML-JOCHJYFZSA-N 0 0 417.461 4.629 50 30 HJEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C1CCCCC1 ZINC000006790465 569124329 /nfs/dbraw/zinc/12/43/29/569124329.db2.gz RIHUWXHNNWJFAW-UHFFFAOYSA-N 0 0 404.967 4.574 50 30 HJEARN C=C(C)c1cccc(C(C)(C)NC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)c1 ZINC000006905164 569178147 /nfs/dbraw/zinc/17/81/47/569178147.db2.gz CBQXPOPJLACHLH-UHFFFAOYSA-N 0 0 412.530 4.822 50 30 HJEARN N#Cc1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1Cl ZINC000006932273 569184508 /nfs/dbraw/zinc/18/45/08/569184508.db2.gz DWGSJOFXTWTLCF-UHFFFAOYSA-N 0 0 404.853 4.525 50 30 HJEARN C=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 ZINC000036703902 569221739 /nfs/dbraw/zinc/22/17/39/569221739.db2.gz MWHFAYDKSUEKLA-UHFFFAOYSA-N 0 0 422.938 4.833 50 30 HJEARN N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc(F)cc1 ZINC000013579562 569256483 /nfs/dbraw/zinc/25/64/83/569256483.db2.gz UHUCNZJIOLTCMY-UHFFFAOYSA-N 0 0 420.465 4.668 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1OC ZINC000002107954 569283234 /nfs/dbraw/zinc/28/32/34/569283234.db2.gz OSTJZRGLHCUKBQ-UUYOSTAYSA-N 0 0 420.392 4.678 50 30 biogenic HJEARN C=C(C)COc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000002131884 569287253 /nfs/dbraw/zinc/28/72/53/569287253.db2.gz QOFJPCHQBQMWEG-TYBKAHOSSA-N 0 0 418.537 4.596 50 30 biogenic HJEARN COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)N(C)C2=O)c1OC(C)C ZINC000252594498 569296270 /nfs/dbraw/zinc/29/62/70/569296270.db2.gz BSOZFLRHDLQPPY-OKZFSLEBSA-N 0 0 400.475 4.855 50 30 HJEARN COc1ccc(N=C2S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000252595576 569296342 /nfs/dbraw/zinc/29/63/42/569296342.db2.gz CCLHISZPVKFXND-GWBOVJIUSA-N 0 0 412.511 4.669 50 30 HJEARN CN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)SC1=Nc1ccccc1 ZINC000252616186 569301206 /nfs/dbraw/zinc/30/12/06/569301206.db2.gz JYMITLKPPAZLAF-OAHLLOKOSA-N 0 0 408.310 4.584 50 30 HJEARN COc1ccccc1N1C(=O)/C(=C\c2ccco2)SC1=NC(=O)c1ccccc1 ZINC000252624945 569309886 /nfs/dbraw/zinc/30/98/86/569309886.db2.gz PYUSLNPDHXOUKS-VUARGGTQSA-N 0 0 404.447 4.606 50 30 HJEARN COCc1cc(C)nc(N=NCc2cn(Cc3ccccc3)c3ccccc23)c1C#N ZINC000252626298 569310671 /nfs/dbraw/zinc/31/06/71/569310671.db2.gz QZXQRZDLPFTLEP-UHFFFAOYSA-N 0 0 409.493 4.857 50 30 HJEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(Cl)cc2Cl)c1 ZINC000252628154 569311301 /nfs/dbraw/zinc/31/13/01/569311301.db2.gz SJLNAFDMGAQHDM-UHFFFAOYSA-N 0 0 414.256 4.818 50 30 HJEARN O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000252629656 569311557 /nfs/dbraw/zinc/31/15/57/569311557.db2.gz UKYYRXWBIVZXJX-UHFFFAOYSA-N 0 0 403.261 4.927 50 30 HJEARN CCC(=O)Oc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc1 ZINC000252642216 569318774 /nfs/dbraw/zinc/31/87/74/569318774.db2.gz ZJZKPUVLIRSOFJ-OYBLBNEUSA-N 0 0 400.887 4.889 50 30 HJEARN N#CCSc1ccccc1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1 ZINC000007909096 569321145 /nfs/dbraw/zinc/32/11/45/569321145.db2.gz JZXFFUOLXSXIJS-KRWDZBQOSA-N 0 0 408.552 4.688 50 30 HJEARN Cc1cccc(C(=O)Oc2ccc(/C=N/c3cccc([N+](=O)[O-])c3)cc2[N+](=O)[O-])c1 ZINC000003112868 569323037 /nfs/dbraw/zinc/32/30/37/569323037.db2.gz VFNOTQRTOUMYMJ-LPYMAVHISA-N 0 0 405.366 4.781 50 30 HJEARN COc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)c2ccccc2)cc1 ZINC000002277724 569327867 /nfs/dbraw/zinc/32/78/67/569327867.db2.gz NOZXMLNVKRSZNL-UHFFFAOYSA-N 0 0 419.444 4.706 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CCCC3 ZINC000002316760 569373188 /nfs/dbraw/zinc/37/31/88/569373188.db2.gz LCGOXQWYTRAGBT-UHFFFAOYSA-N 0 0 408.552 4.560 50 30 HJEARN CCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000253534449 569382802 /nfs/dbraw/zinc/38/28/02/569382802.db2.gz QMWIFRGRMGOLIY-LNTMJRNNSA-N 0 0 400.559 4.998 50 30 HJEARN Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)n1 ZINC000000653594 569383987 /nfs/dbraw/zinc/38/39/87/569383987.db2.gz XIHMKDWVGGUCST-UHFFFAOYSA-N 0 0 415.519 4.733 50 30 HJEARN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OCC(C)C ZINC000000693562 569384035 /nfs/dbraw/zinc/38/40/35/569384035.db2.gz FXFQKIRRXLRHIS-UHFFFAOYSA-N 0 0 411.465 4.523 50 30 HJEARN N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2 ZINC000000689183 569384130 /nfs/dbraw/zinc/38/41/30/569384130.db2.gz GQPCNSNEMBEAFT-UHFFFAOYSA-N 0 0 422.291 4.746 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@H](c1ccco1)CC(=O)O3 ZINC000252495047 569387707 /nfs/dbraw/zinc/38/77/07/569387707.db2.gz OLPWABFVLDRRRB-OYZNXWOWSA-N 0 0 412.319 4.754 50 30 HJEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccccc1 ZINC000002400771 569395451 /nfs/dbraw/zinc/39/54/51/569395451.db2.gz ZANDCCMLBMLTSB-UHFFFAOYSA-N 0 0 400.459 4.842 50 30 HJEARN N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)c1ccc[nH]1 ZINC000013150140 569409997 /nfs/dbraw/zinc/40/99/97/569409997.db2.gz ARLGVRIGBJJTJF-UHFFFAOYSA-N 0 0 417.519 4.629 50 30 HJEARN COc1ccc(OC)c(C(F)(F)C(=O)Nc2n[nH]c(-c3ccccc3Cl)n2)c1 ZINC000079013241 569423670 /nfs/dbraw/zinc/42/36/70/569423670.db2.gz YPKMESYZWCAFQI-UHFFFAOYSA-N 0 0 408.792 4.522 50 30 HJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cccc(C)c4)sc3C)cc21 ZINC000019820229 569430793 /nfs/dbraw/zinc/43/07/93/569430793.db2.gz KUYZZLODMFDVNN-UHFFFAOYSA-N 0 0 419.506 4.591 50 30 HJEARN C=CC(=O)OCCN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 ZINC000067321457 571077318 /nfs/dbraw/zinc/07/73/18/571077318.db2.gz UBCFGOGWYLOYDE-AWNIVKPZSA-N 0 0 414.299 4.511 50 30 HJEARN O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F ZINC000008666971 571100123 /nfs/dbraw/zinc/10/01/23/571100123.db2.gz BHBFPWGEQJNWRL-DOTVFMQRSA-N 0 0 419.340 4.652 50 30 HJEARN CN(C)C=[NH+]C([O-])=C(c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F ZINC000008781950 571119212 /nfs/dbraw/zinc/11/92/12/571119212.db2.gz VJABWZCRTCBZSV-HDDDNDSPSA-N 0 0 420.822 4.550 50 30 HJEARN C=CCN1c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OCC(C)(C)C1=O ZINC000008959558 571183058 /nfs/dbraw/zinc/18/30/58/571183058.db2.gz QECAHWNEAYZXJF-UHFFFAOYSA-N 0 0 418.415 4.895 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009089477 571220392 /nfs/dbraw/zinc/22/03/92/571220392.db2.gz VCQAOCFHZSZWPF-SFHVURJKSA-N 0 0 414.845 4.627 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccccc1Br ZINC000009161210 571232326 /nfs/dbraw/zinc/23/23/26/571232326.db2.gz RKLYNIZDUYWEOJ-GRSHGNNSSA-N 0 0 422.234 4.680 50 30 HJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000009302051 571246060 /nfs/dbraw/zinc/24/60/60/571246060.db2.gz YEFANLJBQRYJNJ-LJQANCHMSA-N 0 0 416.458 4.981 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccccc2)no1 ZINC000009328518 571248461 /nfs/dbraw/zinc/24/84/61/571248461.db2.gz JHMZPBYGKDLIHC-HXUWFJFHSA-N 0 0 400.390 4.512 50 30 HJEARN Cc1c2c(ccc1OCC(=O)OC(C)(C)C)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423072 571257411 /nfs/dbraw/zinc/25/74/11/571257411.db2.gz OAEGAMQEVBUYDT-CIAFOILYSA-N 0 0 419.477 4.823 50 30 HJEARN C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nnc1-c1ccoc1C ZINC000009448452 571259739 /nfs/dbraw/zinc/25/97/39/571259739.db2.gz HZDRVXRNGPRDPD-UHFFFAOYSA-N 0 0 407.499 4.937 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1 ZINC000009447996 571259773 /nfs/dbraw/zinc/25/97/73/571259773.db2.gz ASSQFEYCRYXLCI-LBPRGKRZSA-N 0 0 418.444 4.668 50 30 HJEARN C=CCn1c2ccccc2nc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009512596 571264221 /nfs/dbraw/zinc/26/42/21/571264221.db2.gz AMJLMGRHQFNMPA-GFCCVEGCSA-N 0 0 416.890 4.903 50 30 HJEARN N#CCn1c(CN2CCC[C@@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O ZINC000009516738 571265139 /nfs/dbraw/zinc/26/51/39/571265139.db2.gz WDCIHNQTDOIYNM-ICSRJNTNSA-N 0 0 418.566 4.803 50 30 HJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000009576033 571269688 /nfs/dbraw/zinc/26/96/88/571269688.db2.gz IKUVEDXQMAEFRC-GCJKJVERSA-N 0 0 414.461 4.728 50 30 HJEARN CC(=O)n1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21 ZINC000009971556 571293310 /nfs/dbraw/zinc/29/33/10/571293310.db2.gz QCOAWFWCSPNIHO-LBPRGKRZSA-N 0 0 424.551 4.628 50 30 HJEARN CC(C)C(=O)Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 ZINC000016753132 571305359 /nfs/dbraw/zinc/30/53/59/571305359.db2.gz RCLKPGXHWPGQLX-CIAFOILYSA-N 0 0 409.471 4.759 50 30 HJEARN CCCc1cc(N2CCN(c3ccccc3C)CC2)n2c3ccccc3nc2c1C#N ZINC000000638200 132229608 /nfs/dbraw/zinc/22/96/08/132229608.db2.gz ORVYOOBIMQOWIE-UHFFFAOYSA-N 0 0 409.537 4.947 50 30 HJEARN C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)cc1 ZINC000033336122 518459412 /nfs/dbraw/zinc/45/94/12/518459412.db2.gz PNMSYBMYPCQOKZ-PXLXIMEGSA-N 0 0 406.755 4.644 50 30 HJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)CCCCC ZINC000035809371 518744636 /nfs/dbraw/zinc/74/46/36/518744636.db2.gz TULUNOHNRHPTBG-UHFFFAOYSA-N 0 0 410.558 4.754 50 30 HJEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2Cl)c2cccc(C)c21 ZINC000032104411 518849495 /nfs/dbraw/zinc/84/94/95/518849495.db2.gz ICMVKTAETHBZFN-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2-c2ccccc2S1(=O)=O ZINC000033271886 518876169 /nfs/dbraw/zinc/87/61/69/518876169.db2.gz SSFNMYBPKAPXDY-UHFFFAOYSA-N 0 0 418.518 4.917 50 30 HJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccccc2C)c1 ZINC000037601163 518901466 /nfs/dbraw/zinc/90/14/66/518901466.db2.gz WTGWZHURLPLKSX-UHFFFAOYSA-N 0 0 412.533 4.995 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2C)C(=O)c2cccs2)cc1 ZINC000037556131 518901540 /nfs/dbraw/zinc/90/15/40/518901540.db2.gz KVIBVXHEHZUNSL-UHFFFAOYSA-N 0 0 404.535 4.748 50 30 HJEARN C=CCNC(=O)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1 ZINC000037543310 518933849 /nfs/dbraw/zinc/93/38/49/518933849.db2.gz JUYZFXOGIBSNKT-UHFFFAOYSA-N 0 0 411.271 4.708 50 30 HJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(Br)cc1 ZINC000009496288 518973627 /nfs/dbraw/zinc/97/36/27/518973627.db2.gz ZKTOPIITIVBDPI-IBGZPJMESA-N 0 0 424.298 4.817 50 30 HJEARN CC(C)(C)c1cc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O ZINC000018200417 519004910 /nfs/dbraw/zinc/00/49/10/519004910.db2.gz PJUITQBRDZSQDN-QGZVFWFLSA-N 0 0 409.530 4.980 50 30 HJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCc1nccn1Cc1ccccc1 ZINC000032778921 519161180 /nfs/dbraw/zinc/16/11/80/519161180.db2.gz WHPGNIBQDYVDNO-UHFFFAOYSA-N 0 0 422.941 4.773 50 30 HJEARN CC(C)c1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000051318740 519834357 /nfs/dbraw/zinc/83/43/57/519834357.db2.gz CLVKRPJOQCDCOO-CCEZHUSRSA-N 0 0 412.555 4.793 50 30 HJEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC ZINC000008424638 520022976 /nfs/dbraw/zinc/02/29/76/520022976.db2.gz ZYAZCFGKPPYNHE-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN CC1(C)C(=O)N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCCC1 ZINC000021152067 520240683 /nfs/dbraw/zinc/24/06/83/520240683.db2.gz OLXJYCNRJAMSOT-HTAMCLIASA-N 0 0 405.586 4.891 50 30 HJEARN CCNc1c2ccccc2oc(=O)c1NC([O-])=[NH+]c1ccc(Br)cc1 ZINC000028048741 520257157 /nfs/dbraw/zinc/25/71/57/520257157.db2.gz DGEHYYXMGNVPSW-UHFFFAOYSA-N 0 0 402.248 4.645 50 30 HJEARN CCCOc1c(Br)cc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1OC ZINC000024925785 520289412 /nfs/dbraw/zinc/28/94/12/520289412.db2.gz FORJLLGXWVIAEF-FNORWQNLSA-N 0 0 421.287 4.857 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1Cl ZINC000025695127 520493898 /nfs/dbraw/zinc/49/38/98/520493898.db2.gz GNJVAXAQFSCQNE-GOSISDBHSA-N 0 0 403.906 4.516 50 30 HJEARN CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000101127677 520542557 /nfs/dbraw/zinc/54/25/57/520542557.db2.gz IDWPNOLPUJGYAY-NRFANRHFSA-N 0 0 417.505 4.697 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1 ZINC000001080020 521090077 /nfs/dbraw/zinc/09/00/77/521090077.db2.gz NXJYWPJCNNHJSB-QUCCMNQESA-N 0 0 403.400 4.937 50 30 HJEARN CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000853739 521236209 /nfs/dbraw/zinc/23/62/09/521236209.db2.gz FYNRXLZCUPAZQT-XMMPIXPASA-N 0 0 417.505 4.797 50 30 HJEARN CCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023305643 521407072 /nfs/dbraw/zinc/40/70/72/521407072.db2.gz NMSLTJFJYFNDNS-QHCPKHFHSA-N 0 0 410.539 4.860 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000019855358 521709607 /nfs/dbraw/zinc/70/96/07/521709607.db2.gz FFHCUKVODUYMKB-FQEVSTJZSA-N 0 0 417.546 4.726 50 30 HJEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccc3)C4)C2=O)cc1 ZINC000020623366 523421415 /nfs/dbraw/zinc/42/14/15/523421415.db2.gz KQBKVXAZWAHHEM-FMCGGJTJSA-N 0 0 413.473 4.972 50 30 HJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1CSc1ccccn1 ZINC000033960891 523456279 /nfs/dbraw/zinc/45/62/79/523456279.db2.gz CWGZZZKDJOVATL-LSHDLFTRSA-N 0 0 421.498 4.516 50 30 HJEARN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1Cl ZINC000016996563 523492400 /nfs/dbraw/zinc/49/24/00/523492400.db2.gz KASWNILICOQKTL-DJKKODMXSA-N 0 0 423.723 4.541 50 30 HJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984213 523573070 /nfs/dbraw/zinc/57/30/70/523573070.db2.gz QWBJYBPLCHOESU-UHFFFAOYSA-N 0 0 423.465 4.792 50 30 HJEARN CN(c1c(F)cccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103709741 523632895 /nfs/dbraw/zinc/63/28/95/523632895.db2.gz NYORUCSEPSOPNQ-UHFFFAOYSA-N 0 0 419.293 4.828 50 30 HJEARN CN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)S/C1=N/c1ccc(Cl)cc1 ZINC000100988317 523673662 /nfs/dbraw/zinc/67/36/62/523673662.db2.gz IOXZCMPALNIPKA-VIVHSXHTSA-N 0 0 404.278 4.550 50 30 HJEARN COc1ccc(C2=NN([C@H](C#N)c3ccc(O)c(OC)c3)[C@@H](c3ccccc3)C2)cc1 ZINC000012630498 523878815 /nfs/dbraw/zinc/87/88/15/523878815.db2.gz LXHJXMMJSVZGTP-DHIUTWEWSA-N 0 0 413.477 4.825 50 30 HJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000021722091 523903678 /nfs/dbraw/zinc/90/36/78/523903678.db2.gz DBZJBPFKGKXRSB-QHCPKHFHSA-N 0 0 419.525 4.659 50 30 HJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000021722143 524077118 /nfs/dbraw/zinc/07/71/18/524077118.db2.gz RNLOLNCSTMKDDI-QFIPXVFZSA-N 0 0 405.498 4.651 50 30 HJEARN C[C@@H]1CCCN(CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)C1 ZINC000033561557 524229032 /nfs/dbraw/zinc/22/90/32/524229032.db2.gz DWAVYTRHUISLTO-XXQDRHBBSA-N 0 0 417.431 4.742 50 30 HJEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)C1 ZINC000020647741 524231224 /nfs/dbraw/zinc/23/12/24/524231224.db2.gz RZMFNFXKVJUALX-PLVXZXGYSA-N 0 0 402.494 4.732 50 30 HJEARN COc1ccccc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000031870577 524323882 /nfs/dbraw/zinc/32/38/82/524323882.db2.gz ZVGBBXYACOJTPT-XCERHALYSA-N 0 0 403.507 4.702 50 30 HJEARN COc1ccc(NC(=NC(=O)c2ccccc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943189 524378812 /nfs/dbraw/zinc/37/88/12/524378812.db2.gz FQBPUVLOOYQMSZ-UHFFFAOYSA-N 0 0 412.493 4.617 50 30 biogenic HJEARN Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3cc(Cl)ccc32)cc1 ZINC000035126655 524432438 /nfs/dbraw/zinc/43/24/38/524432438.db2.gz JAZAQFKPBXSSBB-DHSLYTQISA-N 0 0 421.880 4.648 50 30 HJEARN Cc1cccc(Cl)c1OCc1ccc(C=NN2C(=S)N=NC2c2ccco2)o1 ZINC000020617916 524489313 /nfs/dbraw/zinc/48/93/13/524489313.db2.gz VMFHQTZIHNQUFM-UFFVCSGVSA-N 0 0 414.874 4.843 50 30 HJEARN COc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000019315255 524803563 /nfs/dbraw/zinc/80/35/63/524803563.db2.gz KDWBUZMLSDTJBS-QFIPXVFZSA-N 0 0 409.526 4.785 50 30 HJEARN Cc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1C ZINC000020558882 524914343 /nfs/dbraw/zinc/91/43/43/524914343.db2.gz IJRLTKOOJGOYRX-HZHRSRAPSA-N 0 0 418.518 4.790 50 30 HJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000009482082 524921278 /nfs/dbraw/zinc/92/12/78/524921278.db2.gz KYFDNVNWBPHYJY-HJPURHCSSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102803649 525047142 /nfs/dbraw/zinc/04/71/42/525047142.db2.gz FWVCEDPEQDROHU-NHFXJNLRSA-N 0 0 420.465 4.808 50 30 HJEARN C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182434 525210816 /nfs/dbraw/zinc/21/08/16/525210816.db2.gz IHGLGZSYDZUANB-SJJGZAMRSA-N 0 0 416.521 4.978 50 30 HJEARN Cc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O ZINC000100822276 525266636 /nfs/dbraw/zinc/26/66/36/525266636.db2.gz NYPCNFUQPUDJMA-QLYXXIJNSA-N 0 0 420.465 4.504 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)cc1OC ZINC000028052509 525401438 /nfs/dbraw/zinc/40/14/38/525401438.db2.gz JFWCYHYDRRAKST-HXOBKFHXSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCC(C)C)cc1C ZINC000032828711 525628200 /nfs/dbraw/zinc/62/82/00/525628200.db2.gz ZXFCLFBGPVAECY-NRFANRHFSA-N 0 0 422.554 4.743 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2SCC(C)C)cc1 ZINC000032828905 525628614 /nfs/dbraw/zinc/62/86/14/525628614.db2.gz DDFZLADEHKUEFM-IBGZPJMESA-N 0 0 411.552 4.725 50 30 HJEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1CC(F)(F)F ZINC000009493392 526213932 /nfs/dbraw/zinc/21/39/32/526213932.db2.gz LLYQAOLXVNKFKK-UHFFFAOYSA-N 0 0 420.460 4.906 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 ZINC000029840321 526274712 /nfs/dbraw/zinc/27/47/12/526274712.db2.gz OVBZZJYDAJKUQQ-RUZDIDTESA-N 0 0 412.537 4.521 50 30 HJEARN O=C(CNc1cc(C(F)(F)F)ccc1OCC(F)(F)F)Nc1ccccc1F ZINC000007976478 526891861 /nfs/dbraw/zinc/89/18/61/526891861.db2.gz DSDAKQIQDPWAQW-UHFFFAOYSA-N 0 0 410.289 4.836 50 30 HJEARN O=C1CCCC2=C1[C@H](c1ccc(Br)s1)c1cc3c(cc1N2)OCO3 ZINC000018196686 526967720 /nfs/dbraw/zinc/96/77/20/526967720.db2.gz LODRSEYFELPSBX-KRWDZBQOSA-N 0 0 404.285 4.804 50 30 HJEARN Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)C[C@@H](c3ccc(C)cc3)CC1=N2 ZINC000018222429 527198119 /nfs/dbraw/zinc/19/81/19/527198119.db2.gz HRUNBBBVXULVRB-OYHNWAKOSA-N 0 0 406.436 4.589 50 30 HJEARN O=S(=O)(OCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1 ZINC000055421697 527261231 /nfs/dbraw/zinc/26/12/31/527261231.db2.gz XZNPLLSZHYJBJS-UHFFFAOYSA-N 0 0 415.942 4.748 50 30 HJEARN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(Br)c(C(F)(F)F)c1)OCO2 ZINC000001511146 527340866 /nfs/dbraw/zinc/34/08/66/527340866.db2.gz FGDLJGYWMQBYOY-CGOBSMCZSA-N 0 0 417.137 4.855 50 30 HJEARN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000245253731 527539545 /nfs/dbraw/zinc/53/95/45/527539545.db2.gz LWSYTJWXSMGIKM-UHFFFAOYSA-N 0 0 408.918 4.572 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(C)c1)Nc1ccc(C)cc1C ZINC000032972395 527627953 /nfs/dbraw/zinc/62/79/53/527627953.db2.gz DATYLKCWIGNKLF-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033793661 527654673 /nfs/dbraw/zinc/65/46/73/527654673.db2.gz OLEYKATWAPCLEU-POHAHGRESA-N 0 0 410.322 4.674 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 ZINC000035190622 527658233 /nfs/dbraw/zinc/65/82/33/527658233.db2.gz JGHDONALSLDAGE-LAUMOQQDSA-N 0 0 417.892 4.747 50 30 HJEARN O=C1C(c2ccccc2)=C(c2ccccc2)[C@](O)(c2ccccc2)[C@]1(O)c1ccccc1 ZINC000000622792 557020019 /nfs/dbraw/zinc/02/00/19/557020019.db2.gz IZDJLZPCQXXPOV-WDYNHAJCSA-N 0 0 418.492 4.956 50 30 HJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000000633918 557028613 /nfs/dbraw/zinc/02/86/13/557028613.db2.gz WRVCGHFGGLMJIW-OAQYLSRUSA-N 0 0 416.477 4.751 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000000856618 557103095 /nfs/dbraw/zinc/10/30/95/557103095.db2.gz JTSPSWYDKHMJNF-HXUWFJFHSA-N 0 0 418.380 4.517 50 30 HJEARN COc1ccc(/N=C/c2c(Nc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)cc1 ZINC000000940938 557121372 /nfs/dbraw/zinc/12/13/72/557121372.db2.gz KFRDUIKMODITHZ-AFUMVMLFSA-N 0 0 414.465 4.514 50 30 HJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 ZINC000000971708 557127876 /nfs/dbraw/zinc/12/78/76/557127876.db2.gz YVZIFPKPWHBCQS-OAQYLSRUSA-N 0 0 401.453 4.809 50 30 HJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 ZINC000000971709 557127904 /nfs/dbraw/zinc/12/79/04/557127904.db2.gz YVZIFPKPWHBCQS-NRFANRHFSA-N 0 0 401.453 4.809 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3cccnc3)C2)cc1 ZINC000001070661 557169129 /nfs/dbraw/zinc/16/91/29/557169129.db2.gz YIPLQGRABSGGMO-AVRWGWEMSA-N 0 0 422.488 4.856 50 30 HJEARN CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1O ZINC000001408511 557259073 /nfs/dbraw/zinc/25/90/73/557259073.db2.gz PZUKHBMNESJWFZ-UHFFFAOYSA-N 0 0 415.917 4.878 50 30 HJEARN Cc1sc2ncn(/N=C/c3ccc(OC(F)F)cc3)c(=O)c2c1-c1ccccc1 ZINC000001801804 557289344 /nfs/dbraw/zinc/28/93/44/557289344.db2.gz RRRZFHAGEUAXMP-OPEKNORGSA-N 0 0 411.433 4.917 50 30 HJEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(CC)C2=O)SC1=S ZINC000001822963 557290656 /nfs/dbraw/zinc/29/06/56/557290656.db2.gz SLLSRQWUWBEORJ-ZCXUNETKSA-N 0 0 402.585 4.985 50 30 HJEARN COc1ccc(-c2nc3ccccc3c(=O)n2/N=C/C=C/c2ccccc2)cc1OC ZINC000002074809 557308278 /nfs/dbraw/zinc/30/82/78/557308278.db2.gz UWRQAKMBIVOADY-XDOHYJNRSA-N 0 0 411.461 4.628 50 30 HJEARN O=C1CCCC2=C1[C@H](c1cccs1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000002719207 557369832 /nfs/dbraw/zinc/36/98/32/557369832.db2.gz LRAOKMAZEJMFSJ-SFHVURJKSA-N 0 0 421.547 4.688 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)c(F)c1 ZINC000002774748 557384985 /nfs/dbraw/zinc/38/49/85/557384985.db2.gz WAYXGLQGJURRTP-XCLFUZPHSA-N 0 0 415.461 4.561 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F ZINC000002784214 557387693 /nfs/dbraw/zinc/38/76/93/557387693.db2.gz CPIXDDWUZVKOQB-HXUWFJFHSA-N 0 0 417.546 4.726 50 30 HJEARN O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1Nc1ccc(Br)cc1 ZINC000004063186 557508946 /nfs/dbraw/zinc/50/89/46/557508946.db2.gz RKBFFFJNTUBVDA-UHFFFAOYSA-N 0 0 411.299 4.638 50 30 HJEARN CCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CCC2 ZINC000004063191 557508957 /nfs/dbraw/zinc/50/89/57/557508957.db2.gz QASXIOXDLWDWPH-QHCPKHFHSA-N 0 0 409.526 4.929 50 30 HJEARN C=CCN1C(=O)[C@@H](Cc2ccccc2Cl)S/C1=N/N=C(/C)c1ccc(F)cc1 ZINC000004158561 557521288 /nfs/dbraw/zinc/52/12/88/557521288.db2.gz ULEIMQIKYIPDFQ-FXEJIMMOSA-N 0 0 415.921 4.932 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000004312146 557539369 /nfs/dbraw/zinc/53/93/69/557539369.db2.gz QOVCYFHIWDOKRR-FQEVSTJZSA-N 0 0 404.853 4.826 50 30 HJEARN CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000004475348 557557257 /nfs/dbraw/zinc/55/72/57/557557257.db2.gz LXMSZDCAJNLERA-KVXIHFSQSA-N 0 0 416.583 4.852 50 30 in-vitro HJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000004649342 557575401 /nfs/dbraw/zinc/57/54/01/557575401.db2.gz XSZUFUYNSRUJSI-MIIQOVFOSA-N 0 0 423.538 4.553 50 30 HJEARN CCOc1cccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)c1OC ZINC000004660128 557577368 /nfs/dbraw/zinc/57/73/68/557577368.db2.gz RDHYXXUGVXOBQM-BOPFTXTBSA-N 0 0 402.903 4.947 50 30 HJEARN Cc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@H](Cc4cccc(C)c4)S3)o2)cc1 ZINC000004719569 557586338 /nfs/dbraw/zinc/58/63/38/557586338.db2.gz DHMYLNRZDXBYNT-ZJVWCJDDSA-N 0 0 403.507 4.728 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccc(NC(=O)COc3ccccc3OC)cc2)cc1 ZINC000004865342 557607966 /nfs/dbraw/zinc/60/79/66/557607966.db2.gz ATSHRSUAWMDHFL-CXUHLZMHSA-N 0 0 417.461 4.617 50 30 HJEARN O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915632 557613742 /nfs/dbraw/zinc/61/37/42/557613742.db2.gz YUSPKUWTIUFCMH-YOEHRIQHSA-N 0 0 403.375 4.849 50 30 HJEARN C/C(=N/N=C1\NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000005009956 557625223 /nfs/dbraw/zinc/62/52/23/557625223.db2.gz FRUACNLALPTUFJ-DPKCJYKSSA-N 0 0 405.445 4.568 50 30 HJEARN CCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000006207739 557694196 /nfs/dbraw/zinc/69/41/96/557694196.db2.gz IXFGALPJUACQND-HXUWFJFHSA-N 0 0 401.466 4.541 50 30 HJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCc1ccccc1 ZINC000006786970 557721153 /nfs/dbraw/zinc/72/11/53/557721153.db2.gz RBCUJXNEDHGTOQ-HSZRJFAPSA-N 0 0 413.473 4.516 50 30 biogenic HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccccc1F ZINC000002705496 557743723 /nfs/dbraw/zinc/74/37/23/557743723.db2.gz UUSHAYPCNPJRGM-LJQANCHMSA-N 0 0 415.848 4.642 50 30 HJEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(Br)c2)C1=O ZINC000002892005 557770525 /nfs/dbraw/zinc/77/05/25/557770525.db2.gz DAMMAYVWIRSTEB-RVDMUPIBSA-N 0 0 416.296 4.603 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008385909 557785363 /nfs/dbraw/zinc/78/53/63/557785363.db2.gz YMHYPUNRDBEDBA-PHFYZZCHSA-N 0 0 421.444 4.686 50 30 HJEARN CCCCCCCCCCn1c(SCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008426359 557787852 /nfs/dbraw/zinc/78/78/52/557787852.db2.gz AVNDRJXVSKXOCL-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN N#CC(c1cc2ccccc2cn1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000008647964 557798191 /nfs/dbraw/zinc/79/81/91/557798191.db2.gz BJUAYJVYACSERG-FQEVSTJZSA-N 0 0 419.396 4.574 50 30 HJEARN COc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009360349 557839852 /nfs/dbraw/zinc/83/98/52/557839852.db2.gz BRPZOXWHPDZOPK-OAQYLSRUSA-N 0 0 416.481 4.592 50 30 HJEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 ZINC000009482756 557843996 /nfs/dbraw/zinc/84/39/96/557843996.db2.gz SEDGBNNHRLPSFF-HXUWFJFHSA-N 0 0 404.510 4.946 50 30 HJEARN Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3cc(Cl)ccc32)cc1 ZINC000010059535 557854767 /nfs/dbraw/zinc/85/47/67/557854767.db2.gz JAZAQFKPBXSSBB-HBRDYDSTSA-N 0 0 421.880 4.648 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000019721045 558259291 /nfs/dbraw/zinc/25/92/91/558259291.db2.gz ABXCCXKATRFDKB-CTNGQTDRSA-N 0 0 400.434 4.637 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000019972778 558316564 /nfs/dbraw/zinc/31/65/64/558316564.db2.gz QSMKUCGHENPPSQ-JLTOFOAXSA-N 0 0 413.926 4.936 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1Cl ZINC000020322682 558355247 /nfs/dbraw/zinc/35/52/47/558355247.db2.gz MINBHZGZRBJRIT-SZNDQCEHSA-N 0 0 411.885 4.858 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(F)c1 ZINC000012385045 558393982 /nfs/dbraw/zinc/39/39/82/558393982.db2.gz YGAOMEQHQZNRFF-CKBSFLJSSA-N 0 0 414.864 4.710 50 30 HJEARN O=[N+]([O-])c1ccc(-c2csc(N=NCc3ccc(Br)cc3)n2)cc1 ZINC000004361110 558459392 /nfs/dbraw/zinc/45/93/92/558459392.db2.gz UIXQTKIRNQYNPU-UHFFFAOYSA-N 0 0 403.261 4.927 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000013080687 558512422 /nfs/dbraw/zinc/51/24/22/558512422.db2.gz UMTCOFNTSXWULO-FQEVSTJZSA-N 0 0 418.380 4.517 50 30 HJEARN C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1 ZINC000013618645 558550100 /nfs/dbraw/zinc/55/01/00/558550100.db2.gz IVXUFKIBIIWWHI-BOPFTXTBSA-N 0 0 415.312 4.906 50 30 HJEARN CCCCSc1nnc(C(F)F)n1/N=C/c1cc(Br)ccc1F ZINC000013961085 558608954 /nfs/dbraw/zinc/60/89/54/558608954.db2.gz YOGDAVHLDPYHHH-UFWORHAWSA-N 0 0 407.259 4.892 50 30 HJEARN COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccnc3)sc3c2CCCC3)cc1 ZINC000004545789 558668251 /nfs/dbraw/zinc/66/82/51/558668251.db2.gz DOIPWFZXKHLMMC-AFUMVMLFSA-N 0 0 419.506 4.811 50 30 HJEARN N#CCSc1ccccc1NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 ZINC000015034226 558703738 /nfs/dbraw/zinc/70/37/38/558703738.db2.gz OADOEJHGJQAGSX-QHCPKHFHSA-N 0 0 419.575 4.950 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2cccc(OC)c2)cc1 ZINC000016741463 558803566 /nfs/dbraw/zinc/80/35/66/558803566.db2.gz HMGIZABZAKADMW-QFIPXVFZSA-N 0 0 421.493 4.638 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000017090248 558819006 /nfs/dbraw/zinc/81/90/06/558819006.db2.gz IOVDMYQDPCOJOJ-YJBOKZPZSA-N 0 0 415.411 4.718 50 30 HJEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000018222419 558833959 /nfs/dbraw/zinc/83/39/59/558833959.db2.gz YSYVWXUWTCHSJG-FKIZINRSSA-N 0 0 412.827 4.625 50 30 HJEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)C[C@@H](c3ccc(C)cc3)CC1=N2 ZINC000018222432 558834143 /nfs/dbraw/zinc/83/41/43/558834143.db2.gz HRUNBBBVXULVRB-NYHFZMIOSA-N 0 0 406.436 4.589 50 30 HJEARN COc1ccc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br ZINC000018265329 558835019 /nfs/dbraw/zinc/83/50/19/558835019.db2.gz FZYYVKRNKOAHBC-YVLHZVERSA-N 0 0 417.328 4.966 50 30 HJEARN COc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[N@H+](C)Cc2ccccc2)C1=O ZINC000013554251 558843383 /nfs/dbraw/zinc/84/33/83/558843383.db2.gz RYKZMSUEUGNRBU-UCQKPKSFSA-N 0 0 401.462 4.649 50 30 HJEARN C[C@@H](OCCCNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1 ZINC000023021373 558865060 /nfs/dbraw/zinc/86/50/60/558865060.db2.gz AJSBAJLPNBIINV-FBRRREGBSA-N 0 0 401.510 4.852 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000013770150 558867831 /nfs/dbraw/zinc/86/78/31/558867831.db2.gz KPYVOCAZKKRTDD-JAIQZWGSSA-N 0 0 405.337 4.569 50 30 HJEARN CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O ZINC000004691056 558904977 /nfs/dbraw/zinc/90/49/77/558904977.db2.gz MNCSWRIYDLHRQX-UHFFFAOYSA-N 0 0 416.315 4.588 50 30 HJEARN C=CCN1C(=O)N(c2ccc(C)cc2)[C@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C ZINC000004732474 559033078 /nfs/dbraw/zinc/03/30/78/559033078.db2.gz MEXXPZFAISZLQM-HXUWFJFHSA-N 0 0 408.502 4.759 50 30 HJEARN COc1ccc(Oc2cc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)ccc2OC)cc1 ZINC000011295086 559050488 /nfs/dbraw/zinc/05/04/88/559050488.db2.gz CABSXCJRJPEECS-MRXNPFEDSA-N 0 0 418.449 4.774 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(CC)cc1 ZINC000097104926 559050499 /nfs/dbraw/zinc/05/04/99/559050499.db2.gz KAZWEUZOVIZPCS-ZJSXRUAMSA-N 0 0 408.494 4.586 50 30 HJEARN Cc1cc(-c2cc(C(=O)Oc3ccc(C#N)cc3)c3cnn(C(C)C)c3n2)c(C)o1 ZINC000011327125 559052593 /nfs/dbraw/zinc/05/25/93/559052593.db2.gz QNHQXZYRBXBRQY-UHFFFAOYSA-N 0 0 400.438 4.980 50 30 HJEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C\c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000098053790 559058035 /nfs/dbraw/zinc/05/80/35/559058035.db2.gz BNMNZJFPJNDTKP-GDNBJRDFSA-N 0 0 422.462 4.600 50 30 HJEARN Cc1cccnc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000004780939 559061769 /nfs/dbraw/zinc/06/17/69/559061769.db2.gz CRCOWAMYSPYFHY-OAQYLSRUSA-N 0 0 419.500 4.772 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc(O)cc1)c1ccccc1 ZINC000004813445 559069654 /nfs/dbraw/zinc/06/96/54/559069654.db2.gz ICRYQOWVBKCLMQ-FQEVSTJZSA-N 0 0 405.837 4.829 50 30 HJEARN COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC ZINC000095681804 559087841 /nfs/dbraw/zinc/08/78/41/559087841.db2.gz BYPGRUVLTPMKIS-UHFFFAOYSA-N 0 0 408.154 4.734 50 30 HJEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC[C@@H]1CO1 ZINC000095697021 559088007 /nfs/dbraw/zinc/08/80/07/559088007.db2.gz 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C[C@@H]1CCc2c(sc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 ZINC000004898285 559199168 /nfs/dbraw/zinc/19/91/68/559199168.db2.gz FTFIXZKLZRIUTL-HCVBEMKVSA-N 0 0 413.612 4.774 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O ZINC000004910596 559202337 /nfs/dbraw/zinc/20/23/37/559202337.db2.gz MGCBAVGHOKDZGR-FQEVSTJZSA-N 0 0 403.526 4.706 50 30 HJEARN Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118915858 559205498 /nfs/dbraw/zinc/20/54/98/559205498.db2.gz LLACSJNGOUDMMQ-MPCQHMFXSA-N 0 0 408.586 4.923 50 30 HJEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000100478812 559207821 /nfs/dbraw/zinc/20/78/21/559207821.db2.gz RKBMLDCHBLAONA-FYJGNVAPSA-N 0 0 416.842 4.767 50 30 HJEARN COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2cccc3ccccc32)cc1 ZINC000004937879 559211179 /nfs/dbraw/zinc/21/11/79/559211179.db2.gz VWXCDUOXEPICLJ-XCERHALYSA-N 0 0 403.507 4.702 50 30 HJEARN O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 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CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2C)cc1 ZINC000046127190 568428837 /nfs/dbraw/zinc/42/88/37/568428837.db2.gz OAIKHYWEZXLUAZ-UHFFFAOYSA-N 0 0 422.916 4.840 50 30 HJEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1 ZINC000046130701 568429315 /nfs/dbraw/zinc/42/93/15/568429315.db2.gz GQWBYIQFTWVILD-QFIPXVFZSA-N 0 0 409.530 4.586 50 30 HJEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(C(C)C)cc1 ZINC000000626429 568456022 /nfs/dbraw/zinc/45/60/22/568456022.db2.gz ATZIGTFGSHRCPY-HSZRJFAPSA-N 0 0 402.494 4.818 50 30 HJEARN CCc1nn(-c2cc(Oc3ccc(Cl)cc3)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000000644454 568457222 /nfs/dbraw/zinc/45/72/22/568457222.db2.gz TWIJEHSGFQJMHV-UHFFFAOYSA-N 0 0 416.872 4.791 50 30 HJEARN CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1 ZINC000000731713 568469012 /nfs/dbraw/zinc/46/90/12/568469012.db2.gz VMMLKCAYNNYSQT-UHFFFAOYSA-N 0 0 413.506 4.892 50 30 HJEARN CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N ZINC000000786555 568474561 /nfs/dbraw/zinc/47/45/61/568474561.db2.gz RUJLKNVDENBIDZ-UHFFFAOYSA-N 0 0 404.491 4.951 50 30 HJEARN CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc(OCC)c1OCC ZINC000000803458 568485702 /nfs/dbraw/zinc/48/57/02/568485702.db2.gz SYOOXULOMWAXRC-UHFFFAOYSA-N 0 0 414.527 4.947 50 30 HJEARN COc1c2c(c(C(=O)/C=C/c3ccc(Cl)cc3Cl)c3c1CN(C)CC3)OCO2 ZINC000020112997 568589184 /nfs/dbraw/zinc/58/91/84/568589184.db2.gz WKIWFIUKOZTKIW-GQCTYLIASA-N 0 0 420.292 4.615 50 30 biogenic HJEARN CC(C)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1 ZINC000020115314 568589383 /nfs/dbraw/zinc/58/93/83/568589383.db2.gz JEMOJZCNXJBROH-XRBXDRSNSA-N 0 0 403.570 4.579 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(C1CCCCC1)CO3 ZINC000094993397 568593874 /nfs/dbraw/zinc/59/38/74/568593874.db2.gz IRBZTDCASDCIEH-JJFYIABZSA-N 0 0 405.450 4.516 50 30 HJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000002932303 568597668 /nfs/dbraw/zinc/59/76/68/568597668.db2.gz GJIYMPRKRMFZJU-UYRXBGFRSA-N 0 0 413.520 4.674 50 30 HJEARN C=CCc1ccc(OCCOCCOc2cccc(Br)c2)c(OC)c1 ZINC000002984961 568610915 /nfs/dbraw/zinc/61/09/15/568610915.db2.gz NTUCUQGIOOPURH-UHFFFAOYSA-N 0 0 407.304 4.661 50 30 HJEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020533354 568629653 /nfs/dbraw/zinc/62/96/53/568629653.db2.gz RATFXMYCNLGULU-XKZIYDEJSA-N 0 0 416.433 4.549 50 30 HJEARN Cc1ccccc1-c1nnc(CSc2nnc(NC(=O)c3cccs3)s2)o1 ZINC000021359126 568689939 /nfs/dbraw/zinc/68/99/39/568689939.db2.gz WCNWAJRTUNRVIX-UHFFFAOYSA-N 0 0 415.525 4.887 50 30 HJEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 ZINC000226518424 568696257 /nfs/dbraw/zinc/69/62/57/568696257.db2.gz YHRQGBWMXFJBPJ-MOPGFXCFSA-N 0 0 408.546 4.987 50 30 HJEARN COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(C)cc1 ZINC000033699788 568697500 /nfs/dbraw/zinc/69/75/00/568697500.db2.gz TYIURCVWJGBBKW-LZYBPNLTSA-N 0 0 416.271 4.661 50 30 HJEARN C=CCn1c(SCc2ccccc2C(=O)NC2CC2)nnc1-c1ccc(C)cc1 ZINC000096292063 568720844 /nfs/dbraw/zinc/72/08/44/568720844.db2.gz XVDODHCKSXVWKI-UHFFFAOYSA-N 0 0 404.539 4.624 50 30 HJEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000096346662 568737821 /nfs/dbraw/zinc/73/78/21/568737821.db2.gz LHEPURQYENUSAE-WOJBJXKFSA-N 0 0 404.901 4.797 50 30 HJEARN CCc1ccc([C@H]2c3c(=O)[nH]c(S[C@@H](C)CC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000000937267 568751892 /nfs/dbraw/zinc/75/18/92/568751892.db2.gz XKYKZNTZKXRAAX-SCLBCKFNSA-N 0 0 409.555 4.787 50 30 HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000000937261 568751957 /nfs/dbraw/zinc/75/19/57/568751957.db2.gz VHZHUMRQUOZCHB-BZNIZROVSA-N 0 0 415.946 4.878 50 30 HJEARN CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000021992940 568764060 /nfs/dbraw/zinc/76/40/60/568764060.db2.gz KSXLHOFDCDKQLH-UHFFFAOYSA-N 0 0 411.461 4.809 50 30 in-vitro HJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1ccccc1 ZINC000001079971 568767452 /nfs/dbraw/zinc/76/74/52/568767452.db2.gz SKBWNLSKIXYEJF-UZLBHIALSA-N 0 0 403.400 4.937 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1ccccc1 ZINC000001080022 568767490 /nfs/dbraw/zinc/76/74/90/568767490.db2.gz NXJYWPJCNNHJSB-ICSRJNTNSA-N 0 0 403.400 4.937 50 30 HJEARN CCCSc1nnc(N2C(=O)C[C@@H](c3ccc(C)cc3)C3=C2CCCC3=O)s1 ZINC000002504219 568777469 /nfs/dbraw/zinc/77/74/69/568777469.db2.gz VHHAQXYECZAEBZ-HNNXBMFYSA-N 0 0 413.568 4.876 50 30 HJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(Nc3ccccc3)s2)c1 ZINC000002644916 568794763 /nfs/dbraw/zinc/79/47/63/568794763.db2.gz VPOZJEHWJUAHIH-UHFFFAOYSA-N 0 0 423.567 4.938 50 30 HJEARN C[C@@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002743060 568806024 /nfs/dbraw/zinc/80/60/24/568806024.db2.gz UGKXRGTWASBOGA-SECBINFHSA-N 0 0 412.408 4.851 50 30 HJEARN CCc1c(C)sc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1C#N ZINC000002794678 568810247 /nfs/dbraw/zinc/81/02/47/568810247.db2.gz VNLJLCKYAIEUTM-UHFFFAOYSA-N 0 0 423.498 4.513 50 30 HJEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4ccccc4)c3)C2=O)cc1 ZINC000034735444 568824643 /nfs/dbraw/zinc/82/46/43/568824643.db2.gz AHINGXXPATZSCO-UHFFFAOYSA-N 0 0 410.477 4.643 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2 ZINC000001215941 568824744 /nfs/dbraw/zinc/82/47/44/568824744.db2.gz GSYIQMYAZNURHZ-UHFFFAOYSA-N 0 0 406.536 4.686 50 30 HJEARN CC1=CC(=O)C(=C2C[C@H](c3ccc(OC(F)F)cc3)Nc3ccccc3N2)C(=O)O1 ZINC000227173687 568828476 /nfs/dbraw/zinc/82/84/76/568828476.db2.gz AMTMEURYKJTPDH-QTIQAUKSSA-N 0 0 412.392 4.541 50 30 HJEARN CCCCC(=O)O/N=C1/c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000003064171 568853225 /nfs/dbraw/zinc/85/32/25/568853225.db2.gz APYBTBNXSSGTRC-NMWGTECJSA-N 0 0 405.281 4.978 50 30 HJEARN C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1C1CCCCC1 ZINC000003423766 568858826 /nfs/dbraw/zinc/85/88/26/568858826.db2.gz HPUYNVMWUGGWBK-FQEVSTJZSA-N 0 0 410.587 4.798 50 30 HJEARN COc1ccccc1/C=N/N=c1/scc(-c2cccc(O)c2)n1-c1ccccc1 ZINC000003768222 568868104 /nfs/dbraw/zinc/86/81/04/568868104.db2.gz WSALOHNPUXTMOL-CFXKOLAESA-N 0 0 401.491 4.855 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCC1=CCCCC1 ZINC000003275839 568871034 /nfs/dbraw/zinc/87/10/34/568871034.db2.gz LTAHXFXIXKBKDL-UHFFFAOYSA-N 0 0 420.534 4.873 50 30 HJEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1 ZINC000003284494 568872200 /nfs/dbraw/zinc/87/22/00/568872200.db2.gz CAIMCJPQDHHKQM-UHFFFAOYSA-N 0 0 424.957 4.856 50 30 HJEARN CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000003292357 568873901 /nfs/dbraw/zinc/87/39/01/568873901.db2.gz ILSAZUKPANWNTQ-UHFFFAOYSA-N 0 0 410.539 4.982 50 30 HJEARN O=C1c2ccccc2C2=Nc3nc(C(F)(F)F)nn3[C@@H](c3ccc(Cl)cc3)C12 ZINC000003305557 568877459 /nfs/dbraw/zinc/87/74/59/568877459.db2.gz VESCKOSDWGFZCO-HNNXBMFYSA-N 0 0 402.763 4.573 50 30 HJEARN N#Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc32)cc1 ZINC000003313959 568878775 /nfs/dbraw/zinc/87/87/75/568878775.db2.gz MGOXIDVQLWEKQA-UHFFFAOYSA-N 0 0 407.429 4.569 50 30 HJEARN N#Cc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5F)coc4c32)cc1 ZINC000263588661 568884409 /nfs/dbraw/zinc/88/44/09/568884409.db2.gz WVLSVGFIFQUNTI-GOSISDBHSA-N 0 0 411.388 4.912 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)SC1=Nc1ccc(Cl)cc1 ZINC000254841913 568896212 /nfs/dbraw/zinc/89/62/12/568896212.db2.gz YCNFHXGDWBFPRC-QGZVFWFLSA-N 0 0 417.893 4.625 50 30 HJEARN CC(C)CC(=O)O/N=C1/c2cc(Cl)ccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000001397245 568925660 /nfs/dbraw/zinc/92/56/60/568925660.db2.gz OJJNKXXGXUUFRR-NMWGTECJSA-N 0 0 405.281 4.834 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@H]2c2ccc(O)cc2)C1 ZINC000004279871 568958636 /nfs/dbraw/zinc/95/86/36/568958636.db2.gz OSSOKDXHOZSRKM-FQEVSTJZSA-N 0 0 420.900 4.962 50 30 HJEARN N#Cc1ccc(OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c(Cl)c1 ZINC000012784787 568959578 /nfs/dbraw/zinc/95/95/78/568959578.db2.gz JZCSXQDURZVYPJ-UHFFFAOYSA-N 0 0 401.249 4.820 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccc(OC)c1 ZINC000005498891 568965586 /nfs/dbraw/zinc/96/55/86/568965586.db2.gz AVSHAQWHVRAAEG-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN CSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000007995328 568967335 /nfs/dbraw/zinc/96/73/35/568967335.db2.gz PZVRPADFPNWOSE-UHFFFAOYSA-N 0 0 418.522 4.623 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1C ZINC000008365546 568978557 /nfs/dbraw/zinc/97/85/57/568978557.db2.gz DVWOAJXFDPUWCI-OAHLLOKOSA-N 0 0 413.572 4.632 50 30 HJEARN C=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nnc(-c2ccc(Cl)cc2)s1 ZINC000009046414 568985943 /nfs/dbraw/zinc/98/59/43/568985943.db2.gz PZYXWKQQGMYMIF-UHFFFAOYSA-N 0 0 415.862 4.991 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@@H]1CCCN21 ZINC000006052221 568988248 /nfs/dbraw/zinc/98/82/48/568988248.db2.gz HXAIOWRZSWFKSA-XUZZJYLKSA-N 0 0 411.534 4.777 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCc3sccc3[C@H]1c1ccccc1)CCC2 ZINC000008325638 568991547 /nfs/dbraw/zinc/99/15/47/568991547.db2.gz FUNPAXWEQHRKAP-JOCHJYFZSA-N 0 0 419.575 4.756 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCc3sccc3[C@@H]1c1ccccc1)CCC2 ZINC000008325639 568991615 /nfs/dbraw/zinc/99/16/15/568991615.db2.gz FUNPAXWEQHRKAP-QFIPXVFZSA-N 0 0 419.575 4.756 50 30 HJEARN C=CCc1ccccc1OCCn1c(CN(C)C(=O)c2ccco2)nc2ccccc21 ZINC000011667124 568992284 /nfs/dbraw/zinc/99/22/84/568992284.db2.gz JYAHHAJQHNYHSY-UHFFFAOYSA-N 0 0 415.493 4.709 50 30 HJEARN C=CCn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccc(Cl)cc1 ZINC000006071717 568992431 /nfs/dbraw/zinc/99/24/31/568992431.db2.gz UWSAMELLYAFWBQ-UHFFFAOYSA-N 0 0 404.967 4.573 50 30 HJEARN N#Cc1ccc(CN2C(=O)c3c(c(Cl)c(Cl)c(Cl)c3Cl)C2=O)cc1 ZINC000006082798 568996486 /nfs/dbraw/zinc/99/64/86/568996486.db2.gz ACVJQCIMGNKBTR-UHFFFAOYSA-N 0 0 400.048 4.968 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(CCCC)C1 ZINC000014095557 569001333 /nfs/dbraw/zinc/00/13/33/569001333.db2.gz GBBXSURFSQYORZ-NRFANRHFSA-N 0 0 417.553 4.960 50 30 HJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)nnc1-c1ccoc1C ZINC000014094668 569001814 /nfs/dbraw/zinc/00/18/14/569001814.db2.gz MVTQWXQDSXOVDS-INIZCTEOSA-N 0 0 410.543 4.619 50 30 HJEARN C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(I)cc1 ZINC000000682042 569005877 /nfs/dbraw/zinc/00/58/77/569005877.db2.gz HJRMKECZYIRGCK-UHFFFAOYSA-N 0 0 422.262 4.810 50 30 HJEARN O=C(CN1C(=O)CCc2cc(Br)ccc21)N[C@@H]1CCCc2ccccc21 ZINC000015785368 569005310 /nfs/dbraw/zinc/00/53/10/569005310.db2.gz PRPTUCQANUTYEF-GOSISDBHSA-N 0 0 413.315 4.762 50 30 HJEARN C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000630230 569005908 /nfs/dbraw/zinc/00/59/08/569005908.db2.gz HGNGTSGNVMTWLY-NSHDSACASA-N 0 0 403.598 4.826 50 30 HJEARN C=CCn1c2ccccc2n2c1nc(C)c2C(=O)c1ccc(Br)s1 ZINC000000716205 569006036 /nfs/dbraw/zinc/00/60/36/569006036.db2.gz FYFPBRVBOQEDPP-UHFFFAOYSA-N 0 0 400.301 4.838 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(C)cc1 ZINC000001117933 569006316 /nfs/dbraw/zinc/00/63/16/569006316.db2.gz DKVDUZYNQAMNJS-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1C ZINC000002364198 569007244 /nfs/dbraw/zinc/00/72/44/569007244.db2.gz ATBNTLOOPRQAKY-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cc(Cl)cc2c1OCOC2 ZINC000001508158 569007311 /nfs/dbraw/zinc/00/73/11/569007311.db2.gz MTVXLCZICBABLE-KTZMUZOWSA-N 0 0 423.881 4.527 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1 ZINC000002452232 569007439 /nfs/dbraw/zinc/00/74/39/569007439.db2.gz DXLUCUAZOKVNJZ-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN C=CCN1C(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccco1 ZINC000004159699 569007858 /nfs/dbraw/zinc/00/78/58/569007858.db2.gz DGSWDVMYQXAILC-QPXBHUIASA-N 0 0 408.310 4.649 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(OCC)cc2)nnc1-c1ccccc1OC ZINC000006147867 569014844 /nfs/dbraw/zinc/01/48/44/569014844.db2.gz XZZMQNSNKORNPI-INIZCTEOSA-N 0 0 423.538 4.902 50 30 HJEARN C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@H](C)Oc1ccccc1 ZINC000017090105 569016994 /nfs/dbraw/zinc/01/69/94/569016994.db2.gz RNLUVIORZXGUCL-KRWDZBQOSA-N 0 0 414.575 4.535 50 30 HJEARN C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 ZINC000006261813 569036071 /nfs/dbraw/zinc/03/60/71/569036071.db2.gz NJUOMCGKSJOSJH-DHRITJCHSA-N 0 0 413.827 4.531 50 30 HJEARN COc1cc(OC)nc(-c2sc3ccccc3c2OCc2ccc(C#N)cc2)n1 ZINC000001742598 569048825 /nfs/dbraw/zinc/04/88/25/569048825.db2.gz QLSVLKLMLYPVPG-UHFFFAOYSA-N 0 0 403.463 4.826 50 30 HJEARN COc1ccc(C2N=NC(=S)N2N=CC(Br)=Cc2ccccc2)cc1 ZINC000252429499 569057916 /nfs/dbraw/zinc/05/79/16/569057916.db2.gz VRQJFZGCABSVAO-RJAGYNMQSA-N 0 0 415.316 4.512 50 30 HJEARN CCCOc1ccc(/C=N/n2cnnc2SCc2ccccc2Cl)cc1OC ZINC000001917912 569059328 /nfs/dbraw/zinc/05/93/28/569059328.db2.gz IBNFFMVBCLOHTE-FSJBWODESA-N 0 0 416.934 4.903 50 30 HJEARN Cc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1C ZINC000064473720 569063789 /nfs/dbraw/zinc/06/37/89/569063789.db2.gz UOFFBVKBJGHUEI-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN CCc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)ccc43)CC2)cc1 ZINC000064473673 569063821 /nfs/dbraw/zinc/06/38/21/569063821.db2.gz GJRAYLLKCKLTCK-UHFFFAOYSA-N 0 0 414.509 4.533 50 30 HJEARN C=CCN(C(=O)CSc1nc2ccccc2[nH]1)c1nc(-c2ccccc2)cs1 ZINC000006650417 569080525 /nfs/dbraw/zinc/08/05/25/569080525.db2.gz CEEGOYUFFCGAEK-UHFFFAOYSA-N 0 0 406.536 4.998 50 30 HJEARN N#Cc1cccc(C(=O)N2CCC[C@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1 ZINC000064747153 569088617 /nfs/dbraw/zinc/08/86/17/569088617.db2.gz ZUZASVKCAYIWPR-KRWDZBQOSA-N 0 0 412.371 4.604 50 30 HJEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000006692233 569091409 /nfs/dbraw/zinc/09/14/09/569091409.db2.gz QDKZNDCDLSVHDW-ATVHPVEESA-N 0 0 409.561 4.988 50 30 HJEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccccc1C ZINC000064775601 569093636 /nfs/dbraw/zinc/09/36/36/569093636.db2.gz VKRMRPNCJBDTLT-HSZRJFAPSA-N 0 0 412.493 4.774 50 30 HJEARN Cc1ccc([C@@H]2CC(=O)N(Cc3ccccc3C#N)C(C)=C2C(=O)OC(C)C)cc1 ZINC000006705218 569094923 /nfs/dbraw/zinc/09/49/23/569094923.db2.gz SSCWSVROMHNLON-QFIPXVFZSA-N 0 0 402.494 4.608 50 30 HJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000006720139 569097973 /nfs/dbraw/zinc/09/79/73/569097973.db2.gz QNBBPZPUEBFGRC-SFHVURJKSA-N 0 0 406.279 4.751 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006720280 569098109 /nfs/dbraw/zinc/09/81/09/569098109.db2.gz DHSIDEFYGIPYFH-QHCPKHFHSA-N 0 0 415.537 4.941 50 30 HJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4C)nn32)cc1 ZINC000006732550 569103611 /nfs/dbraw/zinc/10/36/11/569103611.db2.gz FAPFJNRRXSWWNR-JOCHJYFZSA-N 0 0 414.509 4.920 50 30 HJEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OCC)c1 ZINC000006743312 569107912 /nfs/dbraw/zinc/10/79/12/569107912.db2.gz CNHDOXHETNNYEG-HSZRJFAPSA-N 0 0 403.482 4.529 50 30 HJEARN Cc1c(C)n(C2CCCCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000006759697 569113301 /nfs/dbraw/zinc/11/33/01/569113301.db2.gz WBXNPUBORGDVPX-DHRITJCHSA-N 0 0 402.502 4.752 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006782334 569120460 /nfs/dbraw/zinc/12/04/60/569120460.db2.gz CVPUNFTWQMQUAK-XLIONFOSSA-N 0 0 411.523 4.629 50 30 HJEARN C[C@@H](Sc1nc2ccccc2n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000007093814 569219548 /nfs/dbraw/zinc/21/95/48/569219548.db2.gz OKBVRKCSMOJHNL-CYBMUJFWSA-N 0 0 410.568 4.895 50 30 HJEARN C[C@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)Nc1cccc(C#N)c1 ZINC000007160773 569226722 /nfs/dbraw/zinc/22/67/22/569226722.db2.gz LIXHWEVWJPXRAK-NSHDSACASA-N 0 0 402.401 4.640 50 30 HJEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1nc(-c2cc(C)sc2C)cs1 ZINC000016708479 569261311 /nfs/dbraw/zinc/26/13/11/569261311.db2.gz YTUIMUZGZXDCMV-UHFFFAOYSA-N 0 0 413.524 4.776 50 30 HJEARN N#Cc1cccc(-c2csc(NC(=O)CCCc3nc(-c4cccs4)no3)n2)c1 ZINC000089780871 569264145 /nfs/dbraw/zinc/26/41/45/569264145.db2.gz AQUVXSYHXIFBCU-UHFFFAOYSA-N 0 0 421.507 4.755 50 30 HJEARN C=CCc1c(OCC(=O)c2ccc(OC)cc2)ccc2c3ccccc3c(=O)oc21 ZINC000002826549 569278171 /nfs/dbraw/zinc/27/81/71/569278171.db2.gz HVIMGBXIKFQRAJ-UHFFFAOYSA-N 0 0 400.430 4.945 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1 ZINC000002103188 569281666 /nfs/dbraw/zinc/28/16/66/569281666.db2.gz VDTBRCQVOCFMNX-UUYOSTAYSA-N 0 0 408.450 4.806 50 30 biogenic HJEARN O=C(COc1ccc(Cl)cc1Cl)ON=Cc1ccc(Br)cc1 ZINC000252461476 569286775 /nfs/dbraw/zinc/28/67/75/569286775.db2.gz MSSOYXRXIVCZGK-UHFFFAOYSA-N 0 0 403.059 4.712 50 30 HJEARN O=[N+]([O-])c1cc2c(cc1C=Nc1ccc(Br)c(C(F)(F)F)c1)OCO2 ZINC000252602174 569297050 /nfs/dbraw/zinc/29/70/50/569297050.db2.gz FGDLJGYWMQBYOY-UHFFFAOYSA-N 0 0 417.137 4.855 50 30 HJEARN CC(=CCc1ccccc1)N=Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1 ZINC000252611037 569300327 /nfs/dbraw/zinc/30/03/27/569300327.db2.gz IGIZJMOCGLLQTO-NTHRGXQWSA-N 0 0 424.512 4.919 50 30 HJEARN COCCN1C(=O)/C(=C\c2ccc(Br)s2)SC1=Nc1ccccc1 ZINC000252616822 569301437 /nfs/dbraw/zinc/30/14/37/569301437.db2.gz KGEFCACLUSUQBX-BRNSKTMOSA-N 0 0 423.357 4.761 50 30 HJEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3ccccc3Cl)N(C)C1=O)S2 ZINC000252617406 569301614 /nfs/dbraw/zinc/30/16/14/569301614.db2.gz KSFALLYKLXUHET-ATOJKVCKSA-N 0 0 417.943 4.953 50 30 HJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000090483465 569359103 /nfs/dbraw/zinc/35/91/03/569359103.db2.gz QMBJSIBWORFWQT-VTVQEBJFSA-N 0 0 404.934 4.752 50 30 HJEARN O=C(Nc1ccc(F)cc1)NC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000002286924 569364614 /nfs/dbraw/zinc/36/46/14/569364614.db2.gz LHYMCMGOWLCOMX-UHFFFAOYSA-N 0 0 414.252 4.986 50 30 HJEARN C=CCOC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc21 ZINC000002347953 569379382 /nfs/dbraw/zinc/37/93/82/569379382.db2.gz SSYAQAYMFDBOMA-UHFFFAOYSA-N 0 0 413.264 4.806 50 30 HJEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nccs1 ZINC000000658684 569383944 /nfs/dbraw/zinc/38/39/44/569383944.db2.gz VHALABSTEZBXHS-UHFFFAOYSA-N 0 0 420.441 4.826 50 30 HJEARN N#Cc1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2 ZINC000000655678 569383972 /nfs/dbraw/zinc/38/39/72/569383972.db2.gz MYYFMWRVDWDARI-HXUWFJFHSA-N 0 0 421.547 4.611 50 30 HJEARN CCCCn1c(N)c2c(cc(-c3ccc(Cl)cc3)n(CCCC)c2=O)c(C#N)c1=O ZINC000068754922 569400214 /nfs/dbraw/zinc/40/02/14/569400214.db2.gz LLXWDOJCJCYORS-UHFFFAOYSA-N 0 0 424.932 4.538 50 30 HJEARN Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1CC(C)C ZINC000012372022 569400492 /nfs/dbraw/zinc/40/04/92/569400492.db2.gz QSXHVBKTIOSHDV-UHFFFAOYSA-N 0 0 421.570 4.746 50 30 HJEARN COc1cccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000082050021 569403162 /nfs/dbraw/zinc/40/31/62/569403162.db2.gz XSRNWZDKZLKZGH-CYBMUJFWSA-N 0 0 405.882 4.554 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000012860214 569404202 /nfs/dbraw/zinc/40/42/02/569404202.db2.gz LHTFBERGAJXFOA-UUYOSTAYSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1Cl ZINC000038654385 571052899 /nfs/dbraw/zinc/05/28/99/571052899.db2.gz CIOZAXDGDDSXRK-UHFFFAOYSA-N 0 0 404.901 4.923 50 30 HJEARN N#Cc1ccc(OCCSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 ZINC000008619792 571096475 /nfs/dbraw/zinc/09/64/75/571096475.db2.gz YTVDGVFJEDNMRX-UHFFFAOYSA-N 0 0 402.479 4.629 50 30 HJEARN Cc1nc(CCN2C(=O)[C@@H](Oc3ccc(C)cc3C)[C@H]2c2ccc(C#N)cc2)cs1 ZINC000040157717 571204229 /nfs/dbraw/zinc/20/42/29/571204229.db2.gz DOYUITCCRILMNG-PKTZIBPZSA-N 0 0 417.534 4.514 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1Cl ZINC000009071578 571218532 /nfs/dbraw/zinc/21/85/32/571218532.db2.gz SMRPZLKGVOIYAF-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN Cc1[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1-c1ccccc1 ZINC000009191698 571235558 /nfs/dbraw/zinc/23/55/58/571235558.db2.gz GSHUNZROENGUTO-UHFFFAOYSA-N 0 0 408.552 4.928 50 30 HJEARN COc1ccc([C@@H](CNC(=O)N(CCC#N)CC(C)C)c2c[nH]c3ccccc32)cc1 ZINC000009497929 571263184 /nfs/dbraw/zinc/26/31/84/571263184.db2.gz YRYNPUSBIGZLJD-JOCHJYFZSA-N 0 0 418.541 4.890 50 30 HJEARN Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)s2)cc1 ZINC000009507311 571263670 /nfs/dbraw/zinc/26/36/70/571263670.db2.gz CXQBKZPSQRSMTE-UHFFFAOYSA-N 0 0 415.931 4.846 50 30 HJEARN C=CCN(CC=C)C(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009849946 571288199 /nfs/dbraw/zinc/28/81/99/571288199.db2.gz HZLYZKBFVRVQSU-PKOBYXMFSA-N 0 0 422.978 4.892 50 30 HJEARN Cc1cc(SCC(=O)N2CCCc3ccccc32)n2c3ccccc3nc2c1C#N ZINC000003295349 132264309 /nfs/dbraw/zinc/26/43/09/132264309.db2.gz VYFVPVIZTHDCCO-UHFFFAOYSA-N 0 0 412.518 4.739 50 30 HJEARN CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2)CC1 ZINC000005454781 132305926 /nfs/dbraw/zinc/30/59/26/132305926.db2.gz HTVAYUKFHINZEF-UHFFFAOYSA-N 0 0 409.537 4.947 50 30 HJEARN Cc1ccccc1C(=O)Nc1cccc(N2CCCN(Cc3ccccc3C#N)C2=O)c1 ZINC000034735407 132797538 /nfs/dbraw/zinc/79/75/38/132797538.db2.gz VYOZXZCKGPIGRX-UHFFFAOYSA-N 0 0 424.504 4.951 50 30 HJEARN CC(=NOC(=O)Nc1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C ZINC000001024388 518470758 /nfs/dbraw/zinc/47/07/58/518470758.db2.gz ZACYGCPFMYRRRP-UVHMKAGCSA-N 0 0 417.391 4.876 50 30 HJEARN C=CCN1c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2-c2ccccc2S1(=O)=O ZINC000033271877 518875833 /nfs/dbraw/zinc/87/58/33/518875833.db2.gz REAABSMXHLCDQM-QGZVFWFLSA-N 0 0 418.518 4.539 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccccc3CC)cc2-c2ccccc2S1(=O)=O ZINC000033271888 518876088 /nfs/dbraw/zinc/87/60/88/518876088.db2.gz BRDDXHNRLCSUPH-UHFFFAOYSA-N 0 0 418.518 4.863 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccs2)cc1 ZINC000037556510 518901442 /nfs/dbraw/zinc/90/14/42/518901442.db2.gz HOBWCSJUONZDAX-UHFFFAOYSA-N 0 0 408.498 4.579 50 30 HJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC)cc1OC ZINC000008917152 519045805 /nfs/dbraw/zinc/04/58/05/519045805.db2.gz GGAIHFJNUHKWNT-JOCHJYFZSA-N 0 0 419.477 4.630 50 30 HJEARN C=CCOc1ccc([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)OC3)cc1 ZINC000035143160 519048518 /nfs/dbraw/zinc/04/85/18/519048518.db2.gz OSAWHHYFNDPFDQ-GOSISDBHSA-N 0 0 409.869 4.545 50 30 HJEARN C=CCc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCC1 ZINC000012062273 519145744 /nfs/dbraw/zinc/14/57/44/519145744.db2.gz ZJPNFLNFGICEEH-UHFFFAOYSA-N 0 0 421.566 4.558 50 30 HJEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C\c3c(Cl)nc4ccccn43)c12 ZINC000096925855 519268351 /nfs/dbraw/zinc/26/83/51/519268351.db2.gz UIIXYJSFJIOHCD-QXMHVHEDSA-N 0 0 415.884 4.981 50 30 HJEARN CC(C)CCN(CCC(C)C)C(=O)c1ccc(NN=C2c3ccccc3NC2=O)cc1 ZINC000022637718 519651939 /nfs/dbraw/zinc/65/19/39/519651939.db2.gz MRLWDTLQLXSQRC-UHFFFAOYSA-N 0 0 420.557 4.989 50 30 HJEARN CC(=O)Nc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000028051719 519734547 /nfs/dbraw/zinc/73/45/47/519734547.db2.gz BZGVQMMHRKZCDF-MBSDFSHPSA-N 0 0 413.477 4.900 50 30 HJEARN CC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@H]2C=C1 ZINC000022258517 519754993 /nfs/dbraw/zinc/75/49/93/519754993.db2.gz ZRYNSHKCRKTGEX-ROUUACIJSA-N 0 0 416.351 4.593 50 30 HJEARN CC(C)COc1ccccc1[C@H](CC(C)C)NC(=O)C(=O)Nc1ccc(CC#N)cc1 ZINC000095405971 519765606 /nfs/dbraw/zinc/76/56/06/519765606.db2.gz YYUFUDWZCJFPDO-QFIPXVFZSA-N 0 0 421.541 4.630 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000020615431 520495825 /nfs/dbraw/zinc/49/58/25/520495825.db2.gz HJBBTZAKBUTHRJ-SFHVURJKSA-N 0 0 407.432 4.873 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Cl)c1 ZINC000000636928 520496854 /nfs/dbraw/zinc/49/68/54/520496854.db2.gz VOBQBCQTHUMZNC-IBGZPJMESA-N 0 0 403.906 4.516 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1 ZINC000027533341 520529766 /nfs/dbraw/zinc/52/97/66/520529766.db2.gz LIKSSSNTKZAYHH-OXQOHEQNSA-N 0 0 423.896 4.588 50 30 HJEARN CCOc1cc2c(cc1NC(=O)/C=C\c1cn(CCC#N)c3ccccc13)O[C@H](C)C2 ZINC000096926058 520794119 /nfs/dbraw/zinc/79/41/19/520794119.db2.gz OUXZNHMDDMXCMP-DOOKAGJSSA-N 0 0 415.493 4.929 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 ZINC000019536207 520818411 /nfs/dbraw/zinc/81/84/11/520818411.db2.gz HGWDISBEHCFYER-HSZRJFAPSA-N 0 0 409.526 4.928 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019315115 520818996 /nfs/dbraw/zinc/81/89/96/520818996.db2.gz AOTAPFQWUZIGPJ-OAQYLSRUSA-N 0 0 424.497 4.685 50 30 HJEARN CCN(CCCNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1 ZINC000029955261 521014450 /nfs/dbraw/zinc/01/44/50/521014450.db2.gz MXVFUMRDQMVMOY-CCEZHUSRSA-N 0 0 400.526 4.601 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1ccccc1 ZINC000001079974 521276634 /nfs/dbraw/zinc/27/66/34/521276634.db2.gz SKBWNLSKIXYEJF-OXJNMPFZSA-N 0 0 403.400 4.937 50 30 HJEARN CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023304585 521407091 /nfs/dbraw/zinc/40/70/91/521407091.db2.gz VNJPNRJLDIIMSG-QHCPKHFHSA-N 0 0 410.539 4.860 50 30 HJEARN CCOC(=O)c1c(NC(=S)NC(=O)C=Cc2cccs2)sc2c1CCCC2 ZINC000033908425 521407409 /nfs/dbraw/zinc/40/74/09/521407409.db2.gz CUIQCWMKZLIPCK-KTKRTIGZSA-N 0 0 420.581 4.803 50 30 HJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(F)cc1 ZINC000015946627 521513489 /nfs/dbraw/zinc/51/34/89/521513489.db2.gz DLDPUVAZHBPEON-MGXYOJEMSA-N 0 0 415.515 4.828 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(F)cc2)c(C)n1 ZINC000032973051 521650120 /nfs/dbraw/zinc/65/01/20/521650120.db2.gz NTJFMFPMCBORLT-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(C)c2)ccc1O ZINC000033321084 522921422 /nfs/dbraw/zinc/92/14/22/522921422.db2.gz DLYITVQHOKKESF-SBUREZEXSA-N 0 0 416.477 4.964 50 30 HJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2C)ccc1O ZINC000033321091 522959156 /nfs/dbraw/zinc/95/91/56/522959156.db2.gz NZIZDBPSVXZICQ-WAIKUNEKSA-N 0 0 416.477 4.964 50 30 HJEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1 ZINC000009483261 522988401 /nfs/dbraw/zinc/98/84/01/522988401.db2.gz WUOISPRLTRMUCX-FQEVSTJZSA-N 0 0 409.574 4.789 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc1OC ZINC000020650344 523421752 /nfs/dbraw/zinc/42/17/52/523421752.db2.gz WWXWGNFWMFEOGA-WYIUDDKKSA-N 0 0 423.509 4.504 50 30 biogenic HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2cc(C)cc(C)c2)c1C ZINC000032972175 523639506 /nfs/dbraw/zinc/63/95/06/523639506.db2.gz CHFWBQLCERMRPM-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl ZINC000012385019 523668295 /nfs/dbraw/zinc/66/82/95/523668295.db2.gz BQIHILLSARWNLG-CGQHOMIXSA-N 0 0 414.864 4.710 50 30 HJEARN CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1 ZINC000013682177 523874283 /nfs/dbraw/zinc/87/42/83/523874283.db2.gz KKEMEISYRZWFIL-HMAPJEAMSA-N 0 0 406.459 4.633 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000726540 524051907 /nfs/dbraw/zinc/05/19/07/524051907.db2.gz ILMMOQWGBKXFFY-DEOSSOPVSA-N 0 0 401.506 4.960 50 30 HJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)c2c1 ZINC000044167752 524060944 /nfs/dbraw/zinc/06/09/44/524060944.db2.gz CRGUHZMFZNWCCD-UHFFFAOYSA-N 0 0 402.473 4.663 50 30 HJEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972400 524071220 /nfs/dbraw/zinc/07/12/20/524071220.db2.gz WNENVNVQBVLHLM-UHFFFAOYSA-N 0 0 417.557 4.614 50 30 HJEARN Cc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000068576129 525227892 /nfs/dbraw/zinc/22/78/92/525227892.db2.gz PWMMWMJMFLILNH-VIFPVBQESA-N 0 0 419.190 4.969 50 30 HJEARN Cc1ccc(S(=O)(=O)N2CC[C@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1 ZINC000035653238 525550195 /nfs/dbraw/zinc/55/01/95/525550195.db2.gz XPQZNOFTICUMIN-QHCPKHFHSA-N 0 0 416.546 4.516 50 30 in-vitro HJEARN Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 ZINC000041513879 525785875 /nfs/dbraw/zinc/78/58/75/525785875.db2.gz VACLZWHRQMVCJL-OAHLLOKOSA-N 0 0 405.504 4.653 50 30 HJEARN C[C@H](OCCCNC(=O)/C=C\c1cn(CCC#N)c2ccccc12)c1ccccc1 ZINC000098002439 525900797 /nfs/dbraw/zinc/90/07/97/525900797.db2.gz AJSBAJLPNBIINV-ODLZTCLXSA-N 0 0 401.510 4.852 50 30 HJEARN Cc1ccc(/C(=N/C(Cl)=C(Cl)Cl)n2nc(-c3ccccc3)nc2N)cc1 ZINC000041097496 525940331 /nfs/dbraw/zinc/94/03/31/525940331.db2.gz ZOGLEWLWVWRXAR-QJOMJCCJSA-N 0 0 406.704 4.974 50 30 HJEARN CSc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000001427401 526077647 /nfs/dbraw/zinc/07/76/47/526077647.db2.gz BBDUJVKLHWTFJZ-UYAOXDASSA-N 0 0 406.551 4.602 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1 ZINC000013014294 526277163 /nfs/dbraw/zinc/27/71/63/526277163.db2.gz YNNZSTGXRACFMV-SANMLTNESA-N 0 0 414.553 4.869 50 30 HJEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000021964205 526430026 /nfs/dbraw/zinc/43/00/26/526430026.db2.gz GZMCTBGGABNBNJ-ISJGIBHGSA-N 0 0 401.469 4.971 50 30 HJEARN N#C[C@@H](c1nc2ccccc2nc1NC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765221 526498432 /nfs/dbraw/zinc/49/84/32/526498432.db2.gz LSDBSJSVUDVCTP-FQEVSTJZSA-N 0 0 424.501 4.552 50 30 HJEARN N#Cc1cccc(COc2cccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2)c1 ZINC000032292017 526710608 /nfs/dbraw/zinc/71/06/08/526710608.db2.gz UMDIKQMCBCPYLM-UHFFFAOYSA-N 0 0 407.813 4.951 50 30 HJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCCC1 ZINC000021721943 526827348 /nfs/dbraw/zinc/82/73/48/526827348.db2.gz HSVOCFQVRVQIDJ-VWLOTQADSA-N 0 0 419.525 4.709 50 30 HJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1ccccc1 ZINC000009419369 527124863 /nfs/dbraw/zinc/12/48/63/527124863.db2.gz ZORAZNGMXYGBMG-NDENLUEZSA-N 0 0 412.850 4.724 50 30 HJEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000001101365 527203074 /nfs/dbraw/zinc/20/30/74/527203074.db2.gz FAYIEUBOGUIBAG-UOODYVSWSA-N 0 0 419.481 4.991 50 30 HJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(C2CC2)nn1-c1ccccc1 ZINC000012537030 527326200 /nfs/dbraw/zinc/32/62/00/527326200.db2.gz KILXVMXGAUKSDJ-UHFFFAOYSA-N 0 0 404.473 4.797 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(C)c1)Nc1cc(C)cc(C)c1 ZINC000032972405 527627809 /nfs/dbraw/zinc/62/78/09/527627809.db2.gz BRXKVGCAIKXFHP-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN 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N#Cc1ccsc1NC(=O)COC(=O)C12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 ZINC000014358280 558652924 /nfs/dbraw/zinc/65/29/24/558652924.db2.gz YLYHTRRHBMFHJP-UPFYTXMWSA-N 0 0 420.534 4.640 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccc(F)cc1 ZINC000016741376 558803576 /nfs/dbraw/zinc/80/35/76/558803576.db2.gz OCFBEPOCAZNAMO-LJQANCHMSA-N 0 0 415.848 4.642 50 30 HJEARN O=[N+]([O-])c1ccccc1C=CC=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000016946784 558809672 /nfs/dbraw/zinc/80/96/72/558809672.db2.gz BXSIVYHASISTOX-DZDNCDRKSA-N 0 0 420.281 4.996 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cc(C)ccc1C ZINC000017084972 558815932 /nfs/dbraw/zinc/81/59/32/558815932.db2.gz DXTOEWJOBOWCAM-KHUIZHDGSA-N 0 0 407.539 4.758 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000017242264 558826102 /nfs/dbraw/zinc/82/61/02/558826102.db2.gz INAVTWYUQVZHJY-GLEDVZQVSA-N 0 0 415.946 4.937 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000017917080 558828752 /nfs/dbraw/zinc/82/87/52/558828752.db2.gz VOMDHQFFUWKRIU-JOCHJYFZSA-N 0 0 421.537 4.907 50 30 HJEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCCN1C(=O)c2ccccc2C1=O ZINC000033011168 558830507 /nfs/dbraw/zinc/83/05/07/558830507.db2.gz APASOCGNSIBGIH-UHFFFAOYSA-N 0 0 419.893 4.662 50 30 HJEARN Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)C[C@@H](c3cccc(C)c3)CC1=N2 ZINC000018222435 558834121 /nfs/dbraw/zinc/83/41/21/558834121.db2.gz UOKMLRRJXCYBRS-OYHNWAKOSA-N 0 0 406.436 4.589 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1 ZINC000013548606 558843046 /nfs/dbraw/zinc/84/30/46/558843046.db2.gz WVFZJHCCFCTIOV-AOMKIAJQSA-N 0 0 402.450 4.655 50 30 HJEARN Cc1ccc(/N=C2\N=C(SCC(N)=O)N(c3ccccc3)C23CCCCC3)cc1 ZINC000004607976 558848026 /nfs/dbraw/zinc/84/80/26/558848026.db2.gz IYSRJRUDGKSJRH-DAFNUICNSA-N 0 0 406.555 4.823 50 30 HJEARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000013680914 558854551 /nfs/dbraw/zinc/85/45/51/558854551.db2.gz NQZQNGUVDSIXDN-OZQRMPCGSA-N 0 0 402.494 4.968 50 30 HJEARN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c1OC ZINC000013681580 558854723 /nfs/dbraw/zinc/85/47/23/558854723.db2.gz GYIKUMODMFEJBP-ZOJNTWNKSA-N 0 0 423.509 4.504 50 30 biogenic HJEARN Cc1ccc(NC(=O)COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000004616261 558860157 /nfs/dbraw/zinc/86/01/57/558860157.db2.gz QIXLNGSDPUNXGJ-ZVHZXABRSA-N 0 0 418.453 4.675 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019315106 558867088 /nfs/dbraw/zinc/86/70/88/558867088.db2.gz MSLSLNQMUHUUML-QFIPXVFZSA-N 0 0 423.509 4.505 50 30 HJEARN CCCN(CC)c1ccc(/C=N\NC(=S)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000033096953 558873019 /nfs/dbraw/zinc/87/30/19/558873019.db2.gz HWXPLJHGIIHOQW-HMAPJEAMSA-N 0 0 404.967 4.905 50 30 HJEARN CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)CC)ccc1O ZINC000004663330 558875087 /nfs/dbraw/zinc/87/50/87/558875087.db2.gz CQFDKDOUVRMURT-XMMPIXPASA-N 0 0 406.482 4.708 50 30 HJEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000004712936 558917969 /nfs/dbraw/zinc/91/79/69/558917969.db2.gz LARSDFPJIOBFHA-IJGBZFIWSA-N 0 0 415.518 4.776 50 30 HJEARN O=C(/C=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000096765568 558986400 /nfs/dbraw/zinc/98/64/00/558986400.db2.gz HJLNHTVWNCXUNH-TWGQIWQCSA-N 0 0 422.412 4.727 50 30 HJEARN COc1cccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000095326470 559079568 /nfs/dbraw/zinc/07/95/68/559079568.db2.gz QTZMNSISWYXAKW-HXUWFJFHSA-N 0 0 415.493 4.787 50 30 HJEARN COc1cc(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1O ZINC000103711275 559156834 /nfs/dbraw/zinc/15/68/34/559156834.db2.gz CZBUFNXIOMXERN-IRNZGAOUSA-N 0 0 409.294 4.941 50 30 HJEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000023908657 559185348 /nfs/dbraw/zinc/18/53/48/559185348.db2.gz NUUDZQINJVHQML-UHFFFAOYSA-N 0 0 421.953 4.898 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1c(F)cccc1Cl ZINC000004918210 559204520 /nfs/dbraw/zinc/20/45/20/559204520.db2.gz SXZILRUKYUQYNK-IERDGZPVSA-N 0 0 402.849 4.807 50 30 HJEARN Cc1nn(C(C)(C)C)c2c1[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000004980064 559222847 /nfs/dbraw/zinc/22/28/47/559222847.db2.gz QLPJQQZUJDZTOY-FQEVSTJZSA-N 0 0 407.514 4.876 50 30 HJEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005021084 559229219 /nfs/dbraw/zinc/22/92/19/559229219.db2.gz XSBKXROGTAYYGQ-FQEVSTJZSA-N 0 0 419.554 4.850 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc2ccccc21 ZINC000005045119 559236442 /nfs/dbraw/zinc/23/64/42/559236442.db2.gz BEOWWPIESQXMEI-HSZRJFAPSA-N 0 0 415.489 4.763 50 30 HJEARN Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c(Br)c1 ZINC000005089420 559243240 /nfs/dbraw/zinc/24/32/40/559243240.db2.gz MGJVEAOJCCDLHZ-UHFFFAOYSA-N 0 0 404.333 4.680 50 30 HJEARN Cc1cc(-c2ccccc2)sc1C(=O)Cc1nc2ccc([N+](=O)[O-])cc2oc1=O ZINC000100730793 559260249 /nfs/dbraw/zinc/26/02/49/559260249.db2.gz JSNLOSRGNFMXKQ-LFIBNONCSA-N 0 0 406.419 4.729 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 ZINC000002603007 559287367 /nfs/dbraw/zinc/28/73/67/559287367.db2.gz GTDBXCYPYNIHSA-IBGZPJMESA-N 0 0 410.524 4.631 50 30 HJEARN Cc1cc(SCC(=O)Nc2c(F)cccc2F)n2c3ccccc3nc2c1C#N ZINC000005269279 560560243 /nfs/dbraw/zinc/56/02/43/560560243.db2.gz RCZCUCZEYRFFRM-UHFFFAOYSA-N 0 0 408.433 4.677 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1C1CCCCC1 ZINC000002621825 560586119 /nfs/dbraw/zinc/58/61/19/560586119.db2.gz XYLBBVRIEDGYDS-UHFFFAOYSA-N 0 0 422.501 4.844 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cccc4ccccc43)sc2C1 ZINC000003377903 560595549 /nfs/dbraw/zinc/59/55/49/560595549.db2.gz ZCMSDVYOZHHOCE-AWEZNQCLSA-N 0 0 404.491 4.693 50 30 HJEARN N#Cc1c2n(CC(=O)c3ccc(Cl)cc3)c3ccccc3n2c(=O)c2c1CCCC2 ZINC000005660924 560728882 /nfs/dbraw/zinc/72/88/82/560728882.db2.gz XSILCVRLZSKDAE-UHFFFAOYSA-N 0 0 415.880 4.541 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000024360531 560730761 /nfs/dbraw/zinc/73/07/61/560730761.db2.gz RKPKATYCGUUOBU-UHFFFAOYSA-N 0 0 413.546 4.667 50 30 HJEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(C)cc1 ZINC000002853819 560732532 /nfs/dbraw/zinc/73/25/32/560732532.db2.gz OCMOJIINQLTTMB-UHFFFAOYSA-N 0 0 421.551 4.780 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003150602 560746684 /nfs/dbraw/zinc/74/66/84/560746684.db2.gz TZACTEIBXOCVDE-HXUWFJFHSA-N 0 0 412.486 4.542 50 30 HJEARN C=CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1cc(Cl)ccc1Cl ZINC000101035694 560766834 /nfs/dbraw/zinc/76/68/34/560766834.db2.gz BYKHHRIAGNXCKF-QOCHGBHMSA-N 0 0 423.321 4.954 50 30 HJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3c(F)cccc3Cl)C12 ZINC000018197348 560782927 /nfs/dbraw/zinc/78/29/27/560782927.db2.gz KVOSSHHOXMEXHV-MGNBDDOMSA-N 0 0 400.866 4.548 50 30 HJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000018212058 560784669 /nfs/dbraw/zinc/78/46/69/560784669.db2.gz AQEBNLUEUKPLDZ-JOCHJYFZSA-N 0 0 414.461 4.572 50 30 HJEARN CSc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1 ZINC000101369956 560792807 /nfs/dbraw/zinc/79/28/07/560792807.db2.gz UWCSWKJOAQLEGB-UHFFFAOYSA-N 0 0 415.518 4.613 50 30 HJEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)C1=O ZINC000101661152 560798131 /nfs/dbraw/zinc/79/81/31/560798131.db2.gz WRTJSHAZIMXELZ-BVZFJXPGSA-N 0 0 423.557 4.688 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102523180 560816062 /nfs/dbraw/zinc/81/60/62/560816062.db2.gz ULDHGXOILSUCMH-MRJHHRETSA-N 0 0 422.481 4.905 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000102574218 560816762 /nfs/dbraw/zinc/81/67/62/560816762.db2.gz YTMOZJBPDPMRDR-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1ccco1 ZINC000102618057 560818167 /nfs/dbraw/zinc/81/81/67/560818167.db2.gz WABKWRRPWGWEBA-YDJIHCHBSA-N 0 0 423.852 4.564 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102803282 560826482 /nfs/dbraw/zinc/82/64/82/560826482.db2.gz RHIZQEBHIRNABX-LFVOPCPISA-N 0 0 422.506 4.968 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102801508 560828636 /nfs/dbraw/zinc/82/86/36/560828636.db2.gz IJZSJTMMSZJESY-MOBKVPTQSA-N 0 0 406.526 4.755 50 30 HJEARN O=C(C(Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)=Nc1ccccc1)c1ccccc1 ZINC000103923943 560844947 /nfs/dbraw/zinc/84/49/47/560844947.db2.gz XBJMAEKOCQGVMX-JCMHNJIXSA-N 0 0 411.421 4.511 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104107679 560848263 /nfs/dbraw/zinc/84/82/63/560848263.db2.gz JWEDJTGGNGBWRQ-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Cl)cc1 ZINC000044859245 560897660 /nfs/dbraw/zinc/89/76/60/560897660.db2.gz IDQOYHDFJTXKMQ-NRFANRHFSA-N 0 0 418.884 4.811 50 30 HJEARN Cc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(Br)cc2)c1 ZINC000045939680 568421672 /nfs/dbraw/zinc/42/16/72/568421672.db2.gz KZEZQCIAFXRWEH-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN Cc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCc2ccccn2)c1 ZINC000046125809 568428475 /nfs/dbraw/zinc/42/84/75/568428475.db2.gz GCRPOOQBLRQMSU-UHFFFAOYSA-N 0 0 412.415 4.807 50 30 HJEARN N#C[C@@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21 ZINC000006616198 568456606 /nfs/dbraw/zinc/45/66/06/568456606.db2.gz RGCFIAXIUKVGCX-HIQYAUPDSA-N 0 0 401.469 4.971 50 30 HJEARN CC(C)c1nc2cc(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)ccc2[nH]1 ZINC000218615353 568482502 /nfs/dbraw/zinc/48/25/02/568482502.db2.gz NRGVTJDJBGVLDQ-UHFFFAOYSA-N 0 0 415.522 4.526 50 30 HJEARN C=CCSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1 ZINC000002861336 568509472 /nfs/dbraw/zinc/50/94/72/568509472.db2.gz AQPINXWXENIAJO-UHFFFAOYSA-N 0 0 402.317 4.887 50 30 HJEARN COc1ccc(-c2c3c(C)nn(-c4ccc(Cl)cc4)c3nc(N)c2C#N)cc1OC ZINC000020403692 568604603 /nfs/dbraw/zinc/60/46/03/568604603.db2.gz QVNLKEJYIXGFEU-UHFFFAOYSA-N 0 0 419.872 4.520 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1 ZINC000012391074 568695558 /nfs/dbraw/zinc/69/55/58/568695558.db2.gz FWHJIOWJQIFHMM-UHFFFAOYSA-N 0 0 412.486 4.515 50 30 HJEARN CCc1ccc([C@@H]2c3c(=O)[nH]c(S[C@@H](C)CC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000000937268 568751798 /nfs/dbraw/zinc/75/17/98/568751798.db2.gz XKYKZNTZKXRAAX-UGSOOPFHSA-N 0 0 409.555 4.787 50 30 HJEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)cc1 ZINC000000999021 568760010 /nfs/dbraw/zinc/76/00/10/568760010.db2.gz FITXCLRWDSMQLY-CZUORRHYSA-N 0 0 417.416 4.729 50 30 HJEARN COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1 ZINC000000978548 568760155 /nfs/dbraw/zinc/76/01/55/568760155.db2.gz LNURYMHIAKSIKY-UHFFFAOYSA-N 0 0 419.506 4.831 50 30 HJEARN COc1cccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)NC3CC3)n2)c1 ZINC000001057963 568765234 /nfs/dbraw/zinc/76/52/34/568765234.db2.gz UIBSAEAXWBBEOM-UHFFFAOYSA-N 0 0 415.518 4.667 50 30 HJEARN O=C1C=C(c2ccccc2)C[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1n1nnc2ccccc21 ZINC000001079178 568767276 /nfs/dbraw/zinc/76/72/76/568767276.db2.gz HUHMNGGUYZENEP-HYBUGGRVSA-N 0 0 410.433 4.721 50 30 HJEARN CCCSc1nnc(N2C(=O)C[C@@H](c3ccsc3)C3=C2CCCC3=O)s1 ZINC000002504221 568777502 /nfs/dbraw/zinc/77/75/02/568777502.db2.gz QVTSTIRYBAHTGT-LBPRGKRZSA-N 0 0 405.570 4.629 50 30 HJEARN N#Cc1cccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 ZINC000002657320 568798089 /nfs/dbraw/zinc/79/80/89/568798089.db2.gz AWBZKNPXGQRWRH-OAQYLSRUSA-N 0 0 403.869 4.712 50 30 HJEARN Cc1c(C#N)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc1C(=O)OC(C)C ZINC000002740142 568804617 /nfs/dbraw/zinc/80/46/17/568804617.db2.gz SKXPRJQUIFOEKT-CYBMUJFWSA-N 0 0 420.918 4.861 50 30 HJEARN COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1-c1cc2ccccc2oc1=O ZINC000002890190 568814391 /nfs/dbraw/zinc/81/43/91/568814391.db2.gz AEWNDHOUXRDLQL-UHFFFAOYSA-N 0 0 414.392 4.732 50 30 HJEARN C=CCOC(=O)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 ZINC000005824272 568824248 /nfs/dbraw/zinc/82/42/48/568824248.db2.gz ZXMBARXFSRGRAD-HIELQDAGSA-N 0 0 412.283 4.505 50 30 HJEARN COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3c2N)cc1 ZINC000034782452 568826299 /nfs/dbraw/zinc/82/62/99/568826299.db2.gz BQMJQTMUVDJPQD-UHFFFAOYSA-N 0 0 414.490 4.547 50 30 HJEARN COc1ccc(C2=NN([C@@H](C#N)c3cccc(OC)c3O)[C@H](c3ccccc3)C2)cc1 ZINC000005879984 568827749 /nfs/dbraw/zinc/82/77/49/568827749.db2.gz SWVGDDFZYUUEOJ-GOTSBHOMSA-N 0 0 413.477 4.825 50 30 HJEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)c1 ZINC000005960650 568832657 /nfs/dbraw/zinc/83/26/57/568832657.db2.gz NRXNEDWIPIVBBZ-CFRMEGHHSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)c(C)c1 ZINC000012464683 568838013 /nfs/dbraw/zinc/83/80/13/568838013.db2.gz PIXTWKRGZGUQIE-DYEBMTOPSA-N 0 0 424.526 4.902 50 30 HJEARN C#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000002159367 568845692 /nfs/dbraw/zinc/84/56/92/568845692.db2.gz NQPSVWZUGZDXIY-WOJGMQOQSA-N 0 0 401.846 4.728 50 30 HJEARN CCc1cc(SCC(=O)Nc2cccc(C)c2)n2c3ccccc3nc2c1C#N ZINC000012546265 568850596 /nfs/dbraw/zinc/85/05/96/568850596.db2.gz KIHDKFOXCWCPMI-UHFFFAOYSA-N 0 0 400.507 4.961 50 30 HJEARN CCOC(=O)c1cc(C#N)c(Sc2ccccc2C(=O)OC)nc1-c1ccccc1 ZINC000003104593 568855778 /nfs/dbraw/zinc/85/57/78/568855778.db2.gz HVUMOOGYQKIJAQ-UHFFFAOYSA-N 0 0 418.474 4.735 50 30 HJEARN CCCN(CCC)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171461 568859531 /nfs/dbraw/zinc/85/95/31/568859531.db2.gz WHHAGMXMYXCKGS-INIZCTEOSA-N 0 0 420.376 4.871 50 30 HJEARN Cc1cc(Sc2nnc3c4ccccc4[nH]c3n2)n2c3ccccc3nc2c1C#N ZINC000003320317 568878309 /nfs/dbraw/zinc/87/83/09/568878309.db2.gz BCFSOBOMKBNKOF-UHFFFAOYSA-N 0 0 407.462 4.638 50 30 HJEARN N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1Cl ZINC000003350878 568885703 /nfs/dbraw/zinc/88/57/03/568885703.db2.gz XTICKEZTYBYDCH-UHFFFAOYSA-N 0 0 400.059 4.645 50 30 HJEARN CCN(CC)c1ccc(C(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)cn1 ZINC000058109378 568885988 /nfs/dbraw/zinc/88/59/88/568885988.db2.gz AAQUXSKCFXBLOD-UHFFFAOYSA-N 0 0 401.470 4.548 50 30 HJEARN N#Cc1cccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc32)c1 ZINC000003370246 568887881 /nfs/dbraw/zinc/88/78/81/568887881.db2.gz MGWXDCCNLAIUOS-UHFFFAOYSA-N 0 0 402.504 4.961 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2OC)nnc1-c1cccc(C)c1 ZINC000003522571 568912361 /nfs/dbraw/zinc/91/23/61/568912361.db2.gz TULJOJGDJUPVMG-MRXNPFEDSA-N 0 0 423.538 4.820 50 30 HJEARN C#CCN(Cc1ccc(C)cc1)C(=O)NCc1ccc(Oc2cccnc2)c(F)c1 ZINC000058223838 568928232 /nfs/dbraw/zinc/92/82/32/568928232.db2.gz NHMQIUPVHRTLEM-UHFFFAOYSA-N 0 0 403.457 4.666 50 30 HJEARN Cc1ccc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000004279861 568958476 /nfs/dbraw/zinc/95/84/76/568958476.db2.gz XGHRXGSBUZOXTB-OAQYLSRUSA-N 0 0 400.482 4.617 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)cc1 ZINC000004279835 568958560 /nfs/dbraw/zinc/95/85/60/568958560.db2.gz MSHWNOFTXAWJML-HXUWFJFHSA-N 0 0 406.873 4.629 50 30 HJEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000004318692 568962868 /nfs/dbraw/zinc/96/28/68/568962868.db2.gz HJHSMMMHECTWET-WUXMJOGZSA-N 0 0 412.338 4.920 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)Nc1ccccc1C ZINC000005096856 568964798 /nfs/dbraw/zinc/96/47/98/568964798.db2.gz MPSIRLQSKYNGAP-UHFFFAOYSA-N 0 0 417.509 4.837 50 30 HJEARN C=CCn1c2ccccc2nc1SCc1nc(-c2ccc(OC)cc2OC)no1 ZINC000008164040 568979367 /nfs/dbraw/zinc/97/93/67/568979367.db2.gz ZICQDJRRDUILMZ-UHFFFAOYSA-N 0 0 408.483 4.582 50 30 HJEARN C=CCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 ZINC000012343846 568994772 /nfs/dbraw/zinc/99/47/72/568994772.db2.gz TWDCMUVVHDRRDF-SFQUDFHCSA-N 0 0 420.690 4.603 50 30 HJEARN C=CCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 ZINC000012578553 568995061 /nfs/dbraw/zinc/99/50/61/568995061.db2.gz PFPSIKLEWZBAPU-FQEVSTJZSA-N 0 0 401.510 4.978 50 30 HJEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)SC1=S ZINC000013786054 569000896 /nfs/dbraw/zinc/00/08/96/569000896.db2.gz ZOQRGWJGFHWNAE-WQRHYEAKSA-N 0 0 413.524 4.698 50 30 HJEARN C=CCN(C(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1nc2c(s1)CCCC2 ZINC000014241656 569002403 /nfs/dbraw/zinc/00/24/03/569002403.db2.gz YJJJFIDNHDYCLH-HXUWFJFHSA-N 0 0 407.539 4.505 50 30 HJEARN C=CCN(C(=O)CCCn1c(=O)oc2ccccc21)c1nc(-c2ccccc2)cs1 ZINC000014723659 569003546 /nfs/dbraw/zinc/00/35/46/569003546.db2.gz NGMDIJNBXYMAJY-UHFFFAOYSA-N 0 0 419.506 4.717 50 30 HJEARN C=CCn1nc(SCC(=C)C)n2c1nc1c(c2=O)[C@@](C)(CC)Cc2ccccc2-1 ZINC000015839389 569005119 /nfs/dbraw/zinc/00/51/19/569005119.db2.gz CRUMVOJGAKTSSN-QHCPKHFHSA-N 0 0 406.555 4.636 50 30 HJEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc(Cl)cc1Cl ZINC000000623078 569005966 /nfs/dbraw/zinc/00/59/66/569005966.db2.gz SSFISBPRFKUNQJ-UHFFFAOYSA-N 0 0 405.306 4.864 50 30 HJEARN C=CCn1c(=O)c2cc(Br)ccc2nc1SCCc1ccccc1 ZINC000001112444 569006393 /nfs/dbraw/zinc/00/63/93/569006393.db2.gz HBUJYGAPMYZQRM-UHFFFAOYSA-N 0 0 401.329 4.680 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000018118123 569006499 /nfs/dbraw/zinc/00/64/99/569006499.db2.gz QFXQXMBJYPXUPT-OAQYLSRUSA-N 0 0 407.901 4.650 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1C)CCCC3 ZINC000001828815 569006800 /nfs/dbraw/zinc/00/68/00/569006800.db2.gz OWLHGSMEYPSYSE-UHFFFAOYSA-N 0 0 408.552 4.560 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 ZINC000002113910 569006975 /nfs/dbraw/zinc/00/69/75/569006975.db2.gz LMSTWMVSYQZMFT-LJQANCHMSA-N 0 0 410.524 4.631 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccc(Cl)c1 ZINC000002448464 569007424 /nfs/dbraw/zinc/00/74/24/569007424.db2.gz XSGSGFYFBGSASX-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000002510494 569007494 /nfs/dbraw/zinc/00/74/94/569007494.db2.gz GTCUJNPMIYYXBT-UHFFFAOYSA-N 0 0 421.570 4.732 50 30 HJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1 ZINC000001132799 569007792 /nfs/dbraw/zinc/00/77/92/569007792.db2.gz JBRKCPWCHBRLRL-NRFANRHFSA-N 0 0 421.424 4.596 50 30 HJEARN CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257347035 569013423 /nfs/dbraw/zinc/01/34/23/569013423.db2.gz NVZIONCOHRROKP-VBPQTNCBSA-N 0 0 402.575 4.689 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006149630 569014986 /nfs/dbraw/zinc/01/49/86/569014986.db2.gz RNZCVRXFHPCWIC-QFIPXVFZSA-N 0 0 423.509 4.868 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000006149626 569015002 /nfs/dbraw/zinc/01/50/02/569015002.db2.gz QRRZVCIKMWROCI-OAQYLSRUSA-N 0 0 407.466 4.574 50 30 HJEARN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(N2CCOCC2)cc1 ZINC000006623582 569030799 /nfs/dbraw/zinc/03/07/99/569030799.db2.gz LIDKGSZYQYAKMO-PKNBQFBNSA-N 0 0 404.422 4.588 50 30 HJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2OC(=O)c1ccccc1 ZINC000252428590 569057928 /nfs/dbraw/zinc/05/79/28/569057928.db2.gz OSPYUOYEOOYDPK-HTAMAPHKSA-N 0 0 408.538 4.716 50 30 HJEARN C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000257356746 569059096 /nfs/dbraw/zinc/05/90/96/569059096.db2.gz KANGXSZHHWDHIV-KBHFYGGPSA-N 0 0 400.559 4.757 50 30 HJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000064473648 569063834 /nfs/dbraw/zinc/06/38/34/569063834.db2.gz KUPWGAWJTPKTHY-UHFFFAOYSA-N 0 0 414.509 4.587 50 30 HJEARN Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C#N)Cc3ccc(C)cc3)cc12 ZINC000006541681 569064732 /nfs/dbraw/zinc/06/47/32/569064732.db2.gz ALWFUCQFQYUQQY-LJQANCHMSA-N 0 0 401.491 4.996 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1ccc(Cl)cc1)[C@H]1CCCN21 ZINC000006585694 569067699 /nfs/dbraw/zinc/06/76/99/569067699.db2.gz BZFLYVSUGVXFCG-ZJSXRUAMSA-N 0 0 416.912 4.752 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)CCc3ccccc3)c(=O)oc2c1 ZINC000006624045 569075413 /nfs/dbraw/zinc/07/54/13/569075413.db2.gz NHGKYFOFHDHHCI-SFHVURJKSA-N 0 0 419.521 4.736 50 30 biogenic HJEARN Cc1ccc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)c1 ZINC000006714811 569097589 /nfs/dbraw/zinc/09/75/89/569097589.db2.gz UHJICIPOEPKRKA-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006720741 569098932 /nfs/dbraw/zinc/09/89/32/569098932.db2.gz ZFVUGIZSSIVYKY-JOCHJYFZSA-N 0 0 408.448 4.880 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2cccs2)cc1 ZINC000064874169 569114126 /nfs/dbraw/zinc/11/41/26/569114126.db2.gz ASYCRNOOKHJJCT-FQEVSTJZSA-N 0 0 404.495 4.527 50 30 HJEARN N#Cc1c2c(sc1NC(=O)Cn1cc([N+](=O)[O-])cn1)CCCCCCCCCC2 ZINC000006828471 569142466 /nfs/dbraw/zinc/14/24/66/569142466.db2.gz HKFHZBDRUBZESO-UHFFFAOYSA-N 0 0 415.519 4.583 50 30 HJEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3N3CCc4ccccc43)CC2)nc1 ZINC000036397690 569170956 /nfs/dbraw/zinc/17/09/56/569170956.db2.gz FDZAINPQYCEONH-UHFFFAOYSA-N 0 0 423.520 4.503 50 30 HJEARN NC(=NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1nc2ccccc2o1 ZINC000006898920 569175937 /nfs/dbraw/zinc/17/59/37/569175937.db2.gz BUXBZRVLPIWOPU-IBGZPJMESA-N 0 0 402.479 4.615 50 30 HJEARN C=C(C)COc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc(O)cc(=O)c23)cc1 ZINC000524731280 569212271 /nfs/dbraw/zinc/21/22/71/569212271.db2.gz REOJINSKJFBDBK-UHFFFAOYSA-N 0 0 401.422 4.901 50 30 biogenic HJEARN C[C@H](Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C#N ZINC000007293790 569232440 /nfs/dbraw/zinc/23/24/40/569232440.db2.gz GPVZCCLLCHLZIJ-HNNXBMFYSA-N 0 0 404.853 4.849 50 30 HJEARN C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009908760 569251741 /nfs/dbraw/zinc/25/17/41/569251741.db2.gz XNMIWHUETXHAOI-ZDUSSCGKSA-N 0 0 423.567 4.793 50 30 HJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 ZINC000002096787 569281022 /nfs/dbraw/zinc/28/10/22/569281022.db2.gz LMWRCUMULHSTKJ-QRVIBDJDSA-N 0 0 416.429 4.677 50 30 biogenic HJEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2)cc1OCc1ccccc1 ZINC000252429412 569285345 /nfs/dbraw/zinc/28/53/45/569285345.db2.gz LTCGAUWPJQSSCA-UHFFFAOYSA-N 0 0 416.506 4.704 50 30 HJEARN CC(=NOCC(=O)N1c2ccccc2CC[C@@H]1C)c1nc2ccccc2n1C(F)F ZINC000252474389 569287949 /nfs/dbraw/zinc/28/79/49/569287949.db2.gz CMECFIMVFWPEEV-AWEZNQCLSA-N 0 0 412.440 4.540 50 30 HJEARN C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000002544634 569288459 /nfs/dbraw/zinc/28/84/59/569288459.db2.gz AORUPHWNWZKHGR-UHFFFAOYSA-N 0 0 410.568 4.796 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1ccccc1F ZINC000252605882 569297484 /nfs/dbraw/zinc/29/74/84/569297484.db2.gz GOFYGJOPHKDCMO-QGZVFWFLSA-N 0 0 419.909 4.768 50 30 HJEARN Cc1ccc(S(=O)(=O)NN=Cc2cccc(OCc3ccc(Cl)cc3)c2)cc1 ZINC000252609119 569298113 /nfs/dbraw/zinc/29/81/13/569298113.db2.gz HQNADXWFUTVUTQ-UHFFFAOYSA-N 0 0 414.914 4.540 50 30 HJEARN N#CCSc1ccccc1NC(=O)COc1ccc(Br)cc1Cl ZINC000007646033 569298454 /nfs/dbraw/zinc/29/84/54/569298454.db2.gz PGPBGKAZJVPGSY-UHFFFAOYSA-N 0 0 411.708 4.736 50 30 HJEARN O=c1oc2ccccc2cc1-c1cccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000252621367 569307736 /nfs/dbraw/zinc/30/77/36/569307736.db2.gz MWXPQSKFOGYVRV-UHFFFAOYSA-N 0 0 414.373 4.848 50 30 HJEARN C=C[C@](C)(CC[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@@]2(C)C[C@@H](OC(C)=O)[C@H]1C)OC(C)=O ZINC000252621787 569307919 /nfs/dbraw/zinc/30/79/19/569307919.db2.gz NGULWIXAWSNSRI-KVSKADNDSA-N 0 0 404.547 4.794 50 30 HJEARN O=[N+]([O-])c1cccc(-c2ccc(C=NNC(=Nc3ccccc3)c3ccccn3)o2)c1 ZINC000252623019 569308155 /nfs/dbraw/zinc/30/81/55/569308155.db2.gz OIFCISUNIFMRBY-UHFFFAOYSA-N 0 0 411.421 4.952 50 30 HJEARN Cc1nc2cc(N=Cc3cc(Br)c(Br)cc3O)ccc2[nH]1 ZINC000252626779 569310739 /nfs/dbraw/zinc/31/07/39/569310739.db2.gz RFNSFLQKYALFLM-UHFFFAOYSA-N 0 0 409.081 4.853 50 30 HJEARN c1ccc(COc2ccc(CN=Nc3nnnn3-c3cccc4ccccc43)cc2)cc1 ZINC000252635493 569317151 /nfs/dbraw/zinc/31/71/51/569317151.db2.gz WXDOHQIHQAFQJH-UHFFFAOYSA-N 0 0 420.476 4.841 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CCC3 ZINC000002285500 569364521 /nfs/dbraw/zinc/36/45/21/569364521.db2.gz KTCUWIHIXDQGJR-UHFFFAOYSA-N 0 0 408.552 4.560 50 30 HJEARN Cc1nn(-c2cc(Oc3ccc(Cl)cc3C)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000000644451 569383828 /nfs/dbraw/zinc/38/38/28/569383828.db2.gz ADAKRUWZORAKHS-UHFFFAOYSA-N 0 0 416.872 4.846 50 30 HJEARN CCCOc1ccc(-c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 ZINC000002415685 569396678 /nfs/dbraw/zinc/39/66/78/569396678.db2.gz CYIFUNWZLYWFMX-UHFFFAOYSA-N 0 0 407.470 4.674 50 30 HJEARN CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000012789940 569403319 /nfs/dbraw/zinc/40/33/19/569403319.db2.gz VZMDHOUTRGCTHE-PBVNKPPYSA-N 0 0 413.949 4.507 50 30 HJEARN CC(=O)O[C@@H](C)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000257355681 571045690 /nfs/dbraw/zinc/04/56/90/571045690.db2.gz BYOXXAISBYDIEU-RMMLVUQVSA-N 0 0 416.558 4.580 50 30 HJEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1 ZINC000008739003 571110228 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CC(=O)Nc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000028051715 519734516 /nfs/dbraw/zinc/73/45/16/519734516.db2.gz BZGVQMMHRKZCDF-JPYJTQIMSA-N 0 0 413.477 4.900 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccnc1 ZINC000018180968 520260383 /nfs/dbraw/zinc/26/03/83/520260383.db2.gz WHVWCIDVGQWPQW-IBGZPJMESA-N 0 0 415.415 4.787 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000000675577 520497863 /nfs/dbraw/zinc/49/78/63/520497863.db2.gz HZRPSQNERZBQBB-CYFREDJKSA-N 0 0 417.505 4.620 50 30 HJEARN CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCC ZINC000013140917 520620432 /nfs/dbraw/zinc/62/04/32/520620432.db2.gz BVSQKGPNEOMEGL-FNORWQNLSA-N 0 0 419.271 4.871 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019867048 520816336 /nfs/dbraw/zinc/81/63/36/520816336.db2.gz JYCCKJQLNGQOJY-RDPSFJRHSA-N 0 0 401.506 5.000 50 30 HJEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1C(=O)CC(C)(C)CC1=N2 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COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1 ZINC000000731393 523774529 /nfs/dbraw/zinc/77/45/29/523774529.db2.gz WBWARFZFWUGGAU-BUVRLJJBSA-N 0 0 419.506 4.543 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 ZINC000035981306 524007750 /nfs/dbraw/zinc/00/77/50/524007750.db2.gz CYUINZOEDHVJPJ-GANZUKCXSA-N 0 0 416.521 4.785 50 30 HJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CSc1ccccc1Cl ZINC000032669902 524033496 /nfs/dbraw/zinc/03/34/96/524033496.db2.gz RZHSGYZEVFDSBO-NDENLUEZSA-N 0 0 415.942 4.856 50 30 HJEARN C[C@H]1CCCN(CN2c3ccccc3/C(=N/c3ccc(Br)cc3)C2=O)C1 ZINC000032136150 524092096 /nfs/dbraw/zinc/09/20/96/524092096.db2.gz YIFHAYRGSLQIIJ-DCBSDEPNSA-N 0 0 412.331 4.606 50 30 HJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC ZINC000021660387 524135570 /nfs/dbraw/zinc/13/55/70/524135570.db2.gz DEHPQNQGNJJLQM-KSFYIVLOSA-N 0 0 416.477 4.958 50 30 HJEARN COc1cccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c1OC ZINC000018197510 524191283 /nfs/dbraw/zinc/19/12/83/524191283.db2.gz AKMOTPIZMAKFRR-NRFANRHFSA-N 0 0 407.466 4.633 50 30 HJEARN COc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000001135538 524817542 /nfs/dbraw/zinc/81/75/42/524817542.db2.gz SXWRRQHRXDRQBN-JOCHJYFZSA-N 0 0 400.503 4.508 50 30 HJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4)nn32)cc1 ZINC000000950599 525226592 /nfs/dbraw/zinc/22/65/92/525226592.db2.gz ARJFCOOKYMWKMM-OAQYLSRUSA-N 0 0 400.482 4.612 50 30 HJEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Cl ZINC000036615157 525384430 /nfs/dbraw/zinc/38/44/30/525384430.db2.gz MFRKKFCCNISVQN-NRFANRHFSA-N 0 0 415.917 4.802 50 30 HJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000001068887 525394310 /nfs/dbraw/zinc/39/43/10/525394310.db2.gz LTANGDLTJDRDOV-NRFANRHFSA-N 0 0 418.522 4.601 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000021660435 525401503 /nfs/dbraw/zinc/40/15/03/525401503.db2.gz 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Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984162 526031803 /nfs/dbraw/zinc/03/18/03/526031803.db2.gz IDVNQEHWNBDVET-UHFFFAOYSA-N 0 0 400.459 4.516 50 30 HJEARN Fc1ccc(C2N=NC(=S)N2N=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000007712389 526317568 /nfs/dbraw/zinc/31/75/68/526317568.db2.gz VTNOVMZZRMSAGJ-ZVHZXABRSA-N 0 0 404.470 4.834 50 30 HJEARN O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000006819552 527022665 /nfs/dbraw/zinc/02/26/65/527022665.db2.gz LGUQGVNWHOTPIQ-OCCSQVGLSA-N 0 0 402.313 4.515 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)CN(Cc1ccccc1Cl)CO3 ZINC000020647485 527124204 /nfs/dbraw/zinc/12/42/04/527124204.db2.gz PASPFAWIUNLYHM-FBHDLOMBSA-N 0 0 404.853 4.703 50 30 HJEARN O=C(Nc1ccc(F)c(F)c1F)c1cnn(-c2ccccc2F)c1C(F)(F)F ZINC000040058525 527198339 /nfs/dbraw/zinc/19/83/39/527198339.db2.gz XHRQXPFKAWVMOI-UHFFFAOYSA-N 0 0 403.257 4.700 50 30 HJEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C(=O)c1ccc(N2CCOCC2)cc1 ZINC000033498989 527545863 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50 30 HJEARN O=C1OC(=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)CC1=Nc1ccccc1 ZINC000001445620 557266034 /nfs/dbraw/zinc/26/60/34/557266034.db2.gz FNRUUVGJCOMFJO-OKRIBVEGSA-N 0 0 422.440 4.800 50 30 HJEARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000001463428 557268682 /nfs/dbraw/zinc/26/86/82/557268682.db2.gz DIRJVRPCQAPXOD-UHFFFAOYSA-N 0 0 400.478 4.890 50 30 HJEARN O=C1NC(=NN=Cc2cccc3ccccc23)SC1Cc1ccccc1[N+](=O)[O-] ZINC000001785117 557287565 /nfs/dbraw/zinc/28/75/65/557287565.db2.gz UWXMDPPQTRITEM-MEGCXXLRSA-N 0 0 404.451 4.753 50 30 HJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000002062807 557304804 /nfs/dbraw/zinc/30/48/04/557304804.db2.gz NZQWZNRMVHKQEU-UHFFFAOYSA-N 0 0 410.426 4.523 50 30 HJEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000002542958 557355682 /nfs/dbraw/zinc/35/56/82/557355682.db2.gz OEPOOGPPFZCVBC-LFVJCYFKSA-N 0 0 419.506 4.625 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000002775646 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4.604 50 30 HJEARN Cc1cc(C)c2c(n1)sc1c2ncn(/N=C/c2ccc(Cl)cc2Cl)c1=O ZINC000004334762 557543111 /nfs/dbraw/zinc/54/31/11/557543111.db2.gz CGTDKDZNMSZNLT-QPJQQBGISA-N 0 0 403.294 4.812 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 ZINC000004555056 557567072 /nfs/dbraw/zinc/56/70/72/557567072.db2.gz JTZWBAUQFZCRNL-CVJKAFSHSA-N 0 0 417.892 4.747 50 30 HJEARN Cc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004613409 557572365 /nfs/dbraw/zinc/57/23/65/557572365.db2.gz FHQXMOKYRLOBFL-DEOSSOPVSA-N 0 0 401.506 4.749 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000004632279 557574536 /nfs/dbraw/zinc/57/45/36/557574536.db2.gz KXVAUPPNGKPBQZ-HXUWFJFHSA-N 0 0 413.539 4.704 50 30 HJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(Br)c1 ZINC000004712076 557585738 /nfs/dbraw/zinc/58/57/38/557585738.db2.gz HXOHUSOHOQYKRI-FBHDLOMBSA-N 0 0 414.263 4.606 50 30 HJEARN COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccc(N(C)C)cc1 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CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019731656 558259623 /nfs/dbraw/zinc/25/96/23/558259623.db2.gz RLXAZLDAPSODOC-QFIPXVFZSA-N 0 0 409.526 4.872 50 30 HJEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000003073730 558259667 /nfs/dbraw/zinc/25/96/67/558259667.db2.gz HAAZJYHKOSSUSE-NRFANRHFSA-N 0 0 412.961 4.957 50 30 HJEARN O=C1N/C(=N/N=C/c2ccccc2Cl)S[C@H]1Cc1cc(Cl)ccc1Cl ZINC000011689729 558269938 /nfs/dbraw/zinc/26/99/38/558269938.db2.gz PUDREYXQWCINLU-PZEXIZOFSA-N 0 0 412.729 4.811 50 30 HJEARN CSc1nc2sc3c(c2c(N=NCc2ccc(Cl)cc2)n1)CCN(C)C3 ZINC000019758896 558275343 /nfs/dbraw/zinc/27/53/43/558275343.db2.gz GWRFQAUIZHODBC-AWQFTUOYSA-N 0 0 403.964 4.501 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019830854 558291443 /nfs/dbraw/zinc/29/14/43/558291443.db2.gz SNMZPUBFKFAOLY-YADARESESA-N 0 0 417.505 4.705 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(=O)CC)c1ccccc1-2 ZINC000003637600 558499436 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C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)SC1=S ZINC000000993786 568760852 /nfs/dbraw/zinc/76/08/52/568760852.db2.gz GFIFKTDAJYDZQM-PDGQHHTCSA-N 0 0 412.492 4.561 50 30 HJEARN COC(=O)c1cc(C#N)c(C)nc1Sc1nccn1-c1cc(Cl)ccc1Cl ZINC000001048408 568764604 /nfs/dbraw/zinc/76/46/04/568764604.db2.gz ZHGLRNZZQFLROT-UHFFFAOYSA-N 0 0 419.293 4.692 50 30 HJEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@@H]1c1ccc(OC)cc1 ZINC000001080016 568767521 /nfs/dbraw/zinc/76/75/21/568767521.db2.gz HWJJOBKUNHIIFR-QUCCMNQESA-N 0 0 419.399 4.556 50 30 HJEARN COc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000001102634 568771585 /nfs/dbraw/zinc/77/15/85/568771585.db2.gz SXIXRQCKAUWELZ-QHCPKHFHSA-N 0 0 414.461 4.733 50 30 HJEARN C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 ZINC000002502556 568777344 /nfs/dbraw/zinc/77/73/44/568777344.db2.gz RXMQGPCSEHPXIN-QHCPKHFHSA-N 0 0 406.507 4.567 50 30 HJEARN CCCSc1nnc(N2C(=O)C[C@H](c3ccsc3)C3=C2CCCC3=O)s1 ZINC000002504220 568777576 /nfs/dbraw/zinc/77/75/76/568777576.db2.gz QVTSTIRYBAHTGT-GFCCVEGCSA-N 0 0 405.570 4.629 50 30 HJEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCC3)C2=O)c2ccccc21 ZINC000028182779 568781809 /nfs/dbraw/zinc/78/18/09/568781809.db2.gz JSXXPQQOTBESHQ-UCQKPKSFSA-N 0 0 402.494 4.969 50 30 HJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cccc([N+](=O)[O-])c1 ZINC000002621766 568787998 /nfs/dbraw/zinc/78/79/98/568787998.db2.gz YLJUQYQLABVLBM-UHFFFAOYSA-N 0 0 410.499 4.806 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCC[C@H]1c1nc3ccccc3s1)CCCC2 ZINC000002649432 568795897 /nfs/dbraw/zinc/79/58/97/568795897.db2.gz MGBQDHHUXJPMIH-KRWDZBQOSA-N 0 0 422.579 4.884 50 30 HJEARN CC(C)CCn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2c1=O ZINC000002657067 568798081 /nfs/dbraw/zinc/79/80/81/568798081.db2.gz ZCDUFZUXSGAJAR-UHFFFAOYSA-N 0 0 420.538 4.507 50 30 HJEARN N#Cc1cccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 ZINC000002657321 568798217 /nfs/dbraw/zinc/79/82/17/568798217.db2.gz AWBZKNPXGQRWRH-NRFANRHFSA-N 0 0 403.869 4.712 50 30 HJEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1 ZINC000002857078 568813326 /nfs/dbraw/zinc/81/33/26/568813326.db2.gz NMQJUNWPLCMHBD-LLVKDONJSA-N 0 0 406.602 4.662 50 30 HJEARN Cc1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C ZINC000002884171 568814236 /nfs/dbraw/zinc/81/42/36/568814236.db2.gz GIZQMJSVEAGKEZ-UHFFFAOYSA-N 0 0 421.547 4.942 50 30 HJEARN CCCc1ccc(OCCCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)cc1 ZINC000002888417 568814816 /nfs/dbraw/zinc/81/48/16/568814816.db2.gz CUYISCYSAPFLDJ-UHFFFAOYSA-N 0 0 414.527 4.855 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001192064 568822915 /nfs/dbraw/zinc/82/29/15/568822915.db2.gz QFFOAFAXXZGOSJ-UHFFFAOYSA-N 0 0 418.430 4.657 50 30 HJEARN N#CCCN(C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccccc1 ZINC000005840116 568825486 /nfs/dbraw/zinc/82/54/86/568825486.db2.gz LEXOOOPXATWKKI-UHFFFAOYSA-N 0 0 410.901 4.642 50 30 HJEARN N#Cc1ccc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 ZINC000005860593 568826309 /nfs/dbraw/zinc/82/63/09/568826309.db2.gz AZHDUPACVBVBPB-UHFFFAOYSA-N 0 0 405.262 4.875 50 30 HJEARN N#CC1(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CCCC1 ZINC000005901574 568829088 /nfs/dbraw/zinc/82/90/88/568829088.db2.gz XANIITMDLBDZDV-UHFFFAOYSA-N 0 0 402.523 4.788 50 30 HJEARN COc1ccc(CNC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC ZINC000002998809 568836256 /nfs/dbraw/zinc/83/62/56/568836256.db2.gz SUMYFVPHXCKBAJ-UHFFFAOYSA-N 0 0 404.491 4.657 50 30 biogenic HJEARN C=CCNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc32)n1-c1ccccc1C ZINC000012511886 568840307 /nfs/dbraw/zinc/84/03/07/568840307.db2.gz KKRITRWIBZQENG-INIZCTEOSA-N 0 0 417.538 4.507 50 30 HJEARN CC(C)C(=O)O/N=C/c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl ZINC000003052480 568851347 /nfs/dbraw/zinc/85/13/47/568851347.db2.gz UQEICTHKYJHFCA-GZIVZEMBSA-N 0 0 419.856 4.918 50 30 HJEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)c1c[nH]c2ccccc21 ZINC000003446570 568859767 /nfs/dbraw/zinc/85/97/67/568859767.db2.gz DBCASMQYBCWPFZ-UHFFFAOYSA-N 0 0 409.898 4.692 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)cc1 ZINC000003641103 568865586 /nfs/dbraw/zinc/86/55/86/568865586.db2.gz LRCCWQFESXSEFI-GOSISDBHSA-N 0 0 424.294 4.581 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 ZINC000003235806 568865697 /nfs/dbraw/zinc/86/56/97/568865697.db2.gz HDZUNCJSFJQKNQ-UHFFFAOYSA-N 0 0 417.292 4.859 50 30 HJEARN N#Cc1ccc(C[C@H](c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 ZINC000003318498 568879718 /nfs/dbraw/zinc/87/97/18/568879718.db2.gz SOOUPRQWDOZMHQ-OAQYLSRUSA-N 0 0 404.516 4.926 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)cc1 ZINC000003360520 568887974 /nfs/dbraw/zinc/88/79/74/568887974.db2.gz MBSQZYRDQBJFLJ-UHFFFAOYSA-N 0 0 420.441 4.973 50 30 HJEARN C=CCn1c(SCCCC(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O ZINC000003423628 568900183 /nfs/dbraw/zinc/90/01/83/568900183.db2.gz ULRALDCMKIYFQZ-UHFFFAOYSA-N 0 0 407.539 4.710 50 30 HJEARN CC(C)Cn1ccc2cc(NC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)ccc21 ZINC000058342312 568912814 /nfs/dbraw/zinc/91/28/14/568912814.db2.gz WFDZCEVAQYWONR-UHFFFAOYSA-N 0 0 415.541 4.519 50 30 HJEARN N#Cc1cccc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)c1 ZINC000001426276 568936502 /nfs/dbraw/zinc/93/65/02/568936502.db2.gz BXWAOVCBBPOSTP-UHFFFAOYSA-N 0 0 412.518 4.922 50 30 HJEARN Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)C[C@@H](C)c1ccccc1 ZINC000084093506 568937400 /nfs/dbraw/zinc/93/74/00/568937400.db2.gz WGHJQBKMBWRSSM-QGZVFWFLSA-N 0 0 407.495 4.599 50 30 HJEARN C[C@H]1Sc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)cc2NC1=O ZINC000084678189 568955506 /nfs/dbraw/zinc/95/55/06/568955506.db2.gz UXDXBVWYTUXYCD-GFCCVEGCSA-N 0 0 411.552 4.964 50 30 HJEARN CC(=O)Nc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000004269597 568956573 /nfs/dbraw/zinc/95/65/73/568956573.db2.gz IQJQNJWQYPGDBY-UHFFFAOYSA-N 0 0 414.490 4.601 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@H]2c2cccc(O)c2)C1 ZINC000004279873 568958693 /nfs/dbraw/zinc/95/86/93/568958693.db2.gz GKAMSKIZCAFNCG-FQEVSTJZSA-N 0 0 420.900 4.962 50 30 HJEARN C=CCn1c(SCc2cc(=O)oc3c(C)c(O)ccc23)nnc1-c1ccccc1 ZINC000004285318 568959187 /nfs/dbraw/zinc/95/91/87/568959187.db2.gz DOFSTJIEYVXZGK-UHFFFAOYSA-N 0 0 405.479 4.544 50 30 HJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1C ZINC000003859668 568963114 /nfs/dbraw/zinc/96/31/14/568963114.db2.gz ZXKZRDVEMCAVNZ-MOSHPQCFSA-N 0 0 416.506 4.551 50 30 HJEARN C=CCNC(=S)NCc1c(Cl)cccc1O[C@@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 ZINC000004110239 568963288 /nfs/dbraw/zinc/96/32/88/568963288.db2.gz XLRVJAYDQBPAOZ-NRSPTQNISA-N 0 0 408.995 4.605 50 30 HJEARN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)OCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000004474617 568963629 /nfs/dbraw/zinc/96/36/29/568963629.db2.gz DTXXSJZBSTYZKE-ZDQKKZTESA-N 0 0 418.618 4.694 50 30 in-man HJEARN C=CCN(c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)S(C)(=O)=O ZINC000004828595 568964417 /nfs/dbraw/zinc/96/44/17/568964417.db2.gz JQIZTYIVNRIYRF-UHFFFAOYSA-N 0 0 406.507 4.558 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 ZINC000005102589 568964861 /nfs/dbraw/zinc/96/48/61/568964861.db2.gz INFQCBWVOYBBCS-FQEVSTJZSA-N 0 0 414.494 4.710 50 30 HJEARN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(c2ccccc2)CC1 ZINC000005243743 568964940 /nfs/dbraw/zinc/96/49/40/568964940.db2.gz KSUKWYKIXNIFIK-UHFFFAOYSA-N 0 0 409.537 4.760 50 30 HJEARN Cc1nc(C)c(C#N)c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1 ZINC000025961564 568968210 /nfs/dbraw/zinc/96/82/10/568968210.db2.gz TZQITQIDXSZTPM-UHFFFAOYSA-N 0 0 412.534 4.558 50 30 HJEARN N#Cc1ccccc1OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 ZINC000008156395 568978071 /nfs/dbraw/zinc/97/80/71/568978071.db2.gz CVVHSCJCWAFZLM-LJQANCHMSA-N 0 0 411.417 4.654 50 30 HJEARN N#CCCN(C(=O)CN1CCC(c2nc3ccccc3s2)CC1)c1ccccc1F ZINC000008202360 568982583 /nfs/dbraw/zinc/98/25/83/568982583.db2.gz WISKXECBFFCYPR-UHFFFAOYSA-N 0 0 422.529 4.562 50 30 HJEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OC)c(=O)c1c4ccc(OC)c1OC ZINC000008792451 568983602 /nfs/dbraw/zinc/98/36/02/568983602.db2.gz SBEVHADIDOYWKI-UHFFFAOYSA-N 0 0 414.461 4.736 50 30 biogenic HJEARN CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)cc1 ZINC000011822119 568992365 /nfs/dbraw/zinc/99/23/65/568992365.db2.gz NDEWEIFZBDJLIB-XMMPIXPASA-N 0 0 404.554 4.649 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1OC ZINC000006076681 568992833 /nfs/dbraw/zinc/99/28/33/568992833.db2.gz PKTNWKUQXHAQSU-INIZCTEOSA-N 0 0 419.550 4.992 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(F)cc1 ZINC000012408107 568994433 /nfs/dbraw/zinc/99/44/33/568994433.db2.gz FCTTWMMEMGMJNG-UHFFFAOYSA-N 0 0 412.486 4.515 50 30 HJEARN COc1ccc(Cl)cc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2 ZINC000001471217 568994586 /nfs/dbraw/zinc/99/45/86/568994586.db2.gz JQVIEXSROGPKHF-UHFFFAOYSA-N 0 0 401.919 4.533 50 30 HJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000015010804 569003893 /nfs/dbraw/zinc/00/38/93/569003893.db2.gz ZIMQKXQRIXOPSD-PDGQHHTCSA-N 0 0 413.882 4.597 50 30 HJEARN N#Cc1c2nc3ccccc3n2c(=O)c(=CNc2ccc(Cl)cc2)c1-c1ccccc1 ZINC000002180872 569005292 /nfs/dbraw/zinc/00/52/92/569005292.db2.gz ASQOGSDRLKHILK-UHFFFAOYSA-N 0 0 422.875 4.609 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2sc(C)c(C)c2c1=O ZINC000002335882 569007241 /nfs/dbraw/zinc/00/72/41/569007241.db2.gz BSWOWMMBGYQIAP-UHFFFAOYSA-N 0 0 413.568 4.608 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1Cl ZINC000002446828 569007423 /nfs/dbraw/zinc/00/74/23/569007423.db2.gz GDEBASJXMQLQQY-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cccc(OC)c1 ZINC000002450206 569007440 /nfs/dbraw/zinc/00/74/40/569007440.db2.gz YDXXVZCDUXUUKK-UHFFFAOYSA-N 0 0 422.554 4.994 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1 ZINC000002443852 569007469 /nfs/dbraw/zinc/00/74/69/569007469.db2.gz CVLKFIDAJFEUCI-UHFFFAOYSA-N 0 0 420.872 4.794 50 30 HJEARN C=CC[C@@H](CO)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005382819 569012591 /nfs/dbraw/zinc/01/25/91/569012591.db2.gz PEYHTEZGGFBISE-GJZUVCINSA-N 0 0 402.534 4.931 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000019297733 569017767 /nfs/dbraw/zinc/01/77/67/569017767.db2.gz KKKHWLLJYQYUJW-HIFRSBDPSA-N 0 0 418.632 4.570 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000006187890 569029657 /nfs/dbraw/zinc/02/96/57/569029657.db2.gz CRJDZPPDQNSEDH-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN CC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001823631 569056236 /nfs/dbraw/zinc/05/62/36/569056236.db2.gz MDAIAPJONMUDJA-NRFANRHFSA-N 0 0 409.536 4.828 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 ZINC000064473854 569063872 /nfs/dbraw/zinc/06/38/72/569063872.db2.gz NEMQWCFBPRHNOS-UHFFFAOYSA-N 0 0 418.928 4.601 50 30 HJEARN COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 ZINC000006590870 569068699 /nfs/dbraw/zinc/06/86/99/569068699.db2.gz FKNXWVHAJOKVDX-FQEVSTJZSA-N 0 0 416.502 4.826 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCCCC1 ZINC000006625542 569075862 /nfs/dbraw/zinc/07/58/62/569075862.db2.gz CABXFXCGVFJTAG-UHFFFAOYSA-N 0 0 408.523 4.705 50 30 HJEARN C=CCN(Cc1nccn1Cc1c(F)cccc1Cl)C(=O)c1ccccc1F ZINC000006689256 569089487 /nfs/dbraw/zinc/08/94/87/569089487.db2.gz FSNJRVNPXBITAF-UHFFFAOYSA-N 0 0 401.844 4.691 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000006732552 569103589 /nfs/dbraw/zinc/10/35/89/569103589.db2.gz MXNAVKUTGFPDRO-NRFANRHFSA-N 0 0 400.482 4.612 50 30 HJEARN N#C[C@@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 ZINC000169615993 569104426 /nfs/dbraw/zinc/10/44/26/569104426.db2.gz RGCFIAXIUKVGCX-DPRQWMOBSA-N 0 0 401.469 4.971 50 30 HJEARN CCCCCSc1nc2n(n1)[C@@H](c1ccccc1OCC)C1C(=O)CCCC1=N2 ZINC000006738243 569106416 /nfs/dbraw/zinc/10/64/16/569106416.db2.gz VWANLWHKBYPRKX-FQEVSTJZSA-N 0 0 412.559 4.981 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccccc2)C1 ZINC000064873938 569114139 /nfs/dbraw/zinc/11/41/39/569114139.db2.gz WVDLFSKEYCGJDR-QFIPXVFZSA-N 0 0 412.493 4.794 50 30 HJEARN Cc1nc2sc3c(c2c(SCC(=O)Nc2sccc2C#N)n1)CCCC3 ZINC000006790787 569124622 /nfs/dbraw/zinc/12/46/22/569124622.db2.gz NPFYJGUNTOAJKU-UHFFFAOYSA-N 0 0 400.554 4.543 50 30 HJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000006812721 569136690 /nfs/dbraw/zinc/13/66/90/569136690.db2.gz YWMLNTVDTUAOOH-QFIPXVFZSA-N 0 0 416.452 4.675 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1 ZINC000524730820 569212074 /nfs/dbraw/zinc/21/20/74/569212074.db2.gz YMVYRZZIGARMQJ-ANQVYJHKSA-N 0 0 408.450 4.759 50 30 biogenic HJEARN C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 ZINC000007128694 569224401 /nfs/dbraw/zinc/22/44/01/569224401.db2.gz ZJBJVUDGQGIVLG-KRWDZBQOSA-N 0 0 404.539 4.605 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)c2ccc3ccccc3c2)c1C#N ZINC000007360273 569234978 /nfs/dbraw/zinc/23/49/78/569234978.db2.gz ISKXSNSFZGXEFT-UHFFFAOYSA-N 0 0 412.493 4.846 50 30 HJEARN Cn1cc(CNc2ccc(Cl)c(Br)c2)c(-c2ccc(C#N)cc2)n1 ZINC000170593286 569241179 /nfs/dbraw/zinc/24/11/79/569241179.db2.gz OLQBFFNUFZXVRT-UHFFFAOYSA-N 0 0 401.695 4.987 50 30 HJEARN N#Cc1c2c(sc1NC(=O)c1sc(Nc3ccccc3)nc1N)CCCCC2 ZINC000013573702 569256099 /nfs/dbraw/zinc/25/60/99/569256099.db2.gz RIXJZGQEMRBVHL-UHFFFAOYSA-N 0 0 409.540 4.923 50 30 HJEARN N#Cc1ccc(Oc2ccccc2I)c(Br)c1 ZINC000213277322 569268558 /nfs/dbraw/zinc/26/85/58/569268558.db2.gz AMUAMAXZGLMYMW-UHFFFAOYSA-N 0 0 400.013 4.718 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)o1 ZINC000001464700 569281743 /nfs/dbraw/zinc/28/17/43/569281743.db2.gz AJZXDOXTNCCPRQ-QFIPXVFZSA-N 0 0 416.477 4.885 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O ZINC000002107559 569283197 /nfs/dbraw/zinc/28/31/97/569283197.db2.gz SIGYDCPBMSTYAE-XKZIYDEJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN C=C(C)COc1ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc2c1C ZINC000002131820 569287267 /nfs/dbraw/zinc/28/72/67/569287267.db2.gz KVEHMZWOTXZOFH-UHFFFAOYSA-N 0 0 404.418 4.838 50 30 biogenic HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1cccc(Cl)c1Cl ZINC000252590820 569295542 /nfs/dbraw/zinc/29/55/42/569295542.db2.gz AVKLHPPQKVUGCF-HNNXBMFYSA-N 0 0 422.337 4.974 50 30 HJEARN Cc1cccn2c(=O)c(C=NNc3ccccc3)c(Nc3ccc(Cl)cc3)nc12 ZINC000252606088 569297359 /nfs/dbraw/zinc/29/73/59/569297359.db2.gz GPJJDIRCUHAFRQ-UHFFFAOYSA-N 0 0 403.873 4.846 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)SC1=Nc1ccccc1C ZINC000252617423 569301596 /nfs/dbraw/zinc/30/15/96/569301596.db2.gz KSNINLQSRJJZCZ-QGZVFWFLSA-N 0 0 401.919 4.629 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)SC1=Nc1ccccc1C ZINC000252630874 569312459 /nfs/dbraw/zinc/31/24/59/569312459.db2.gz VFLISNUXPQBUDM-HXUWFJFHSA-N 0 0 407.539 4.758 50 30 HJEARN CN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1cccc2ncccc12 ZINC000252635485 569317120 /nfs/dbraw/zinc/31/71/20/569317120.db2.gz WXAYKWPKHBEHKP-NYAPYVNCSA-N 0 0 404.520 4.839 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000252637431 569317479 /nfs/dbraw/zinc/31/74/79/569317479.db2.gz XSZUFUYNSRUJSI-GVFZAWILSA-N 0 0 423.538 4.553 50 30 HJEARN N#CCSc1ccccc1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1 ZINC000007909102 569321195 /nfs/dbraw/zinc/32/11/95/569321195.db2.gz JZXFFUOLXSXIJS-QGZVFWFLSA-N 0 0 408.552 4.688 50 30 HJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000002263204 569325454 /nfs/dbraw/zinc/32/54/54/569325454.db2.gz NQDZYPDSFMAGPI-DJJQPEHWSA-N 0 0 413.518 4.859 50 30 HJEARN CC1(C)Cc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3Cl)sc2CO1 ZINC000002275511 569327754 /nfs/dbraw/zinc/32/77/54/569327754.db2.gz JLEMUHLRJKPQOQ-UHFFFAOYSA-N 0 0 411.310 4.795 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1Cl ZINC000253429435 569368747 /nfs/dbraw/zinc/36/87/47/569368747.db2.gz CRGGATAHOASVBK-WIYYLYMNSA-N 0 0 402.849 4.807 50 30 HJEARN CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@H](C#N)C(=O)NC1CCCCC1 ZINC000002318749 569374311 /nfs/dbraw/zinc/37/43/11/569374311.db2.gz RXDLWFHTNVSGHX-FQEVSTJZSA-N 0 0 421.589 4.804 50 30 HJEARN COc1ccccc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000002340176 569376304 /nfs/dbraw/zinc/37/63/04/569376304.db2.gz ZVGBBXYACOJTPT-FTBXNCMOSA-N 0 0 403.507 4.702 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1 ZINC000000658849 569384013 /nfs/dbraw/zinc/38/40/13/569384013.db2.gz HMWDSGDYBPXVDY-MRXNPFEDSA-N 0 0 403.507 4.598 50 30 HJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COc3ccccc3[N+](=O)[O-])sc2C1 ZINC000000695580 569384057 /nfs/dbraw/zinc/38/40/57/569384057.db2.gz VXXXZVFGFISABN-CYBMUJFWSA-N 0 0 413.499 4.696 50 30 HJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCc4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000012662958 569402708 /nfs/dbraw/zinc/40/27/08/569402708.db2.gz UDUSWWVBHVVOFL-QRVIBDJDSA-N 0 0 416.429 4.677 50 30 biogenic HJEARN COc1ccc(NC(=O)[C@@H](Oc2ccc(C#N)cc2OC)c2ccccc2)cc1Cl ZINC000013165190 569410307 /nfs/dbraw/zinc/41/03/07/569410307.db2.gz GJBODZONEFLJGE-QFIPXVFZSA-N 0 0 422.868 4.988 50 30 HJEARN O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1Cc2cccnc2C1 ZINC000328589800 569414786 /nfs/dbraw/zinc/41/47/86/569414786.db2.gz GCPKIZPFGDLTDJ-HXUWFJFHSA-N 0 0 405.885 4.713 50 30 HJEARN C[C@@H]1Cc2ccccc2N1Cc1occc1C(=O)N[C@@H]1CCCN(CC(F)(F)F)C1 ZINC000328591830 569415200 /nfs/dbraw/zinc/41/52/00/569415200.db2.gz QRGKFTWWAFDMFO-NVXWUHKLSA-N 0 0 421.463 4.562 50 30 HJEARN COc1cc(C(=O)Nc2cccc3c2CNC3=O)cc(OC)c1OCc1ccccc1 ZINC000328592950 569415426 /nfs/dbraw/zinc/41/54/26/569415426.db2.gz DNZGXMJKAFOLJN-UHFFFAOYSA-N 0 0 418.449 4.737 50 30 HJEARN Cc1cc(NC(=O)c2ccc(F)c(F)c2F)c(C(=O)NCC(F)(F)F)cc1F ZINC000328594046 569415693 /nfs/dbraw/zinc/41/56/93/569415693.db2.gz LEWCBPSOLRJHAM-UHFFFAOYSA-N 0 0 408.273 4.671 50 30 HJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000019683612 569428373 /nfs/dbraw/zinc/42/83/73/569428373.db2.gz KYFBNMVLGUFFTC-UHFFFAOYSA-N 0 0 421.507 4.647 50 30 HJEARN Cc1cc(C)c(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)n1 ZINC000008862316 571128642 /nfs/dbraw/zinc/12/86/42/571128642.db2.gz YQBKFIBXCWXQKS-KRWDZBQOSA-N 0 0 422.535 4.695 50 30 HJEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)C4CC4)c3C)C2=O)c2cc(OC)ccc21 ZINC000008992192 571207550 /nfs/dbraw/zinc/20/75/50/571207550.db2.gz FPZPUXCGPRAREW-SSDVNMTOSA-N 0 0 417.461 4.910 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008996440 571208769 /nfs/dbraw/zinc/20/87/69/571208769.db2.gz QHMQTLSSPCHZPT-HXUWFJFHSA-N 0 0 404.853 4.826 50 30 HJEARN COc1ccc(NN=C(C#N)c2nc(-c3cccc(Br)c3)cs2)cc1 ZINC000009012793 571210812 /nfs/dbraw/zinc/21/08/12/571210812.db2.gz SGSVCIXEHRLINI-KQWNVCNZSA-N 0 0 413.300 4.921 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009110199 571222731 /nfs/dbraw/zinc/22/27/31/571222731.db2.gz TWYLRCYHTQUNPW-JOCHJYFZSA-N 0 0 417.436 4.926 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1Cl ZINC000009241342 571240735 /nfs/dbraw/zinc/24/07/35/571240735.db2.gz SMRPZLKGVOIYAF-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 ZINC000009336075 571249168 /nfs/dbraw/zinc/24/91/68/571249168.db2.gz FMRRLAQTRXAYAN-NSHDSACASA-N 0 0 416.528 4.793 50 30 HJEARN COc1ccc(NN=C(C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000009428175 571257926 /nfs/dbraw/zinc/25/79/26/571257926.db2.gz BSCVHHGPLQPZIH-KQWNVCNZSA-N 0 0 413.300 4.921 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000009490885 571262800 /nfs/dbraw/zinc/26/28/00/571262800.db2.gz ZKVRBIFEANLQCG-MRXNPFEDSA-N 0 0 422.293 4.577 50 30 HJEARN COc1ccc(Br)cc1[C@H]1C2C(=O)CCCC2=Nc2nc3ccccc3n21 ZINC000009496081 571263071 /nfs/dbraw/zinc/26/30/71/571263071.db2.gz XFVZFBGKEKWSAD-FQEVSTJZSA-N 0 0 424.298 4.829 50 30 HJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 ZINC000009496367 571263145 /nfs/dbraw/zinc/26/31/45/571263145.db2.gz DZUMNECVZVCWLP-IBGZPJMESA-N 0 0 424.298 4.817 50 30 HJEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3sc4ccccc4c3Cl)sc2C1 ZINC000009639564 571275516 /nfs/dbraw/zinc/27/55/16/571275516.db2.gz FNMLYTOZEHWNBR-UHFFFAOYSA-N 0 0 415.927 4.645 50 30 HJEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009683028 571279250 /nfs/dbraw/zinc/27/92/50/571279250.db2.gz ZTVCLGHCXAELGR-XMMPIXPASA-N 0 0 410.477 4.666 50 30 HJEARN C=CCN(CC=C)C(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009849951 571288282 /nfs/dbraw/zinc/28/82/82/571288282.db2.gz HZLYZKBFVRVQSU-MJGOQNOKSA-N 0 0 422.978 4.892 50 30 HJEARN CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000014115731 717110169 /nfs/dbraw/zinc/11/01/69/717110169.db2.gz BMZYTDRMCBZVNH-HXUWFJFHSA-O 0 0 400.628 4.536 50 30 in-man HJEARN Cc1ccc(C)c(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c1 ZINC000006918507 132320838 /nfs/dbraw/zinc/32/08/38/132320838.db2.gz LQMPMTULEVUZKB-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN N#Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3cccs3)c2)C1=O ZINC000034735398 132797555 /nfs/dbraw/zinc/79/75/55/132797555.db2.gz UVPDLOBIWDCDJG-UHFFFAOYSA-N 0 0 416.506 4.704 50 30 HJEARN CC(N=Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc(Br)cc1 ZINC000023114660 518468053 /nfs/dbraw/zinc/46/80/53/518468053.db2.gz VVRYCOFACKGPMY-WSDLNYQXSA-N 0 0 412.247 4.650 50 30 HJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)SC1=S ZINC000033295146 518826585 /nfs/dbraw/zinc/82/65/85/518826585.db2.gz GIXNLUNFVROFBT-UNOMPAQXSA-N 0 0 415.511 4.801 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000016976891 518835695 /nfs/dbraw/zinc/83/56/95/518835695.db2.gz CZTBDPLTXGRZAB-GOSISDBHSA-N 0 0 412.283 4.522 50 30 HJEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)c2cccc(Cl)c21 ZINC000032105782 518844405 /nfs/dbraw/zinc/84/44/05/518844405.db2.gz KGLIWRNNEMDQHF-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2cccc(C)c21 ZINC000032104270 518848906 /nfs/dbraw/zinc/84/89/06/518848906.db2.gz IZOVECBTAFZBFV-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1c2cc(NC(=O)c3ccc(OC(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000008959535 518874380 /nfs/dbraw/zinc/87/43/80/518874380.db2.gz PISFRUCIRSHDHC-UHFFFAOYSA-N 0 0 408.498 4.664 50 30 HJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccc(OC)cc2)c1Oc1cccc(C)c1 ZINC000037546759 518885735 /nfs/dbraw/zinc/88/57/35/518885735.db2.gz SUZOTLMVGSISST-UHFFFAOYSA-N 0 0 405.498 4.525 50 30 HJEARN CC(C)(C)c1cc(C=NNc2cn[nH]c(=O)c2Br)cc(C(C)(C)C)c1O ZINC000033162122 518990105 /nfs/dbraw/zinc/99/01/05/518990105.db2.gz DCMAFLJZHGADPL-NKVSQWTQSA-N 0 0 421.339 4.691 50 30 HJEARN C=CCOc1ccccc1C(=O)Nc1ccc(OC)c(NC(=O)c2cccc(F)c2)c1 ZINC000036390858 519068150 /nfs/dbraw/zinc/06/81/50/519068150.db2.gz WBOLHQPAOWYSLE-UHFFFAOYSA-N 0 0 420.440 4.904 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc32)nnc1-c1ccncc1 ZINC000006908016 519257685 /nfs/dbraw/zinc/25/76/85/519257685.db2.gz BQUJQFHSXAOCFN-OAHLLOKOSA-N 0 0 403.511 4.679 50 30 HJEARN CC(C)n1cccc1CN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000218240797 520018738 /nfs/dbraw/zinc/01/87/38/520018738.db2.gz JSIFVQRBOZQLMN-UHFFFAOYSA-N 0 0 412.946 4.558 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)nc1Cl ZINC000025695247 520493758 /nfs/dbraw/zinc/49/37/58/520493758.db2.gz PLLRQEYXPKZYGZ-MRXNPFEDSA-N 0 0 409.313 4.556 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000019972791 520497557 /nfs/dbraw/zinc/49/75/57/520497557.db2.gz LSOWTMOKKWLXDD-BTYIYWSLSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1sccc1C ZINC000020068940 520498193 /nfs/dbraw/zinc/49/81/93/520498193.db2.gz SLPGLYKWEAYZFQ-HTAPYJJXSA-N 0 0 407.535 4.981 50 30 HJEARN CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccncc1 ZINC000020546845 520887481 /nfs/dbraw/zinc/88/74/81/520887481.db2.gz BKTVAHKKNUVKJA-UHFFFAOYSA-N 0 0 419.369 4.822 50 30 HJEARN CCOc1ccccc1/C=N/N1C(=O)/C(=C/c2ccccc2OCC)SC1=S ZINC000015016610 521448808 /nfs/dbraw/zinc/44/88/08/521448808.db2.gz CPZNLIHAUISNKX-JWZHWXDPSA-N 0 0 412.536 4.719 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccccc2C)c(C)n1 ZINC000032972796 521650701 /nfs/dbraw/zinc/65/07/01/521650701.db2.gz XRTMOKAYCOPQBY-UHFFFAOYSA-N 0 0 403.530 4.616 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2F)Nc2cccc(CC)c2)c(C)n1 ZINC000032972934 521650841 /nfs/dbraw/zinc/65/08/41/521650841.db2.gz LNQUCEXJWRPICH-UHFFFAOYSA-N 0 0 421.520 4.701 50 30 HJEARN CN(C)N1C(=O)C[C@H](c2c(F)cccc2Cl)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000001430110 521942295 /nfs/dbraw/zinc/94/22/95/521942295.db2.gz ZPNDBSWSMCYYIU-HZPDHXFCSA-N 0 0 412.892 4.672 50 30 HJEARN COc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1OC ZINC000015009502 521975770 /nfs/dbraw/zinc/97/57/70/521975770.db2.gz FMLDLZYNLXDONI-DHDCSXOGSA-N 0 0 424.259 4.638 50 30 HJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1cn(-c3ccccc3)nc1-c1ccco1)O2 ZINC000029749258 522181078 /nfs/dbraw/zinc/18/10/78/522181078.db2.gz RYCUWZIRHXYKCP-FYJGNVAPSA-N 0 0 412.401 4.535 50 30 HJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(F)cc3Cl)c2)c1 ZINC000032905879 522191573 /nfs/dbraw/zinc/19/15/73/522191573.db2.gz HSBCEJAULKYBRY-UHFFFAOYSA-N 0 0 407.828 4.918 50 30 HJEARN CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000032967171 522512884 /nfs/dbraw/zinc/51/28/84/522512884.db2.gz REUANJMYSSMONM-UHFFFAOYSA-N 0 0 419.481 4.559 50 30 HJEARN CO/N=C/C(=NNc1ccc(OC)cc1OC)C(=O)c1ccc(-c2ccccc2)cc1 ZINC000100918969 522738250 /nfs/dbraw/zinc/73/82/50/522738250.db2.gz SPMKBGAZRPPBJU-IGTSRSDRSA-N 0 0 417.465 4.654 50 30 HJEARN COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2cccc(O)c2)C1=O ZINC000036257499 522895231 /nfs/dbraw/zinc/89/52/31/522895231.db2.gz FNOZJHMCJNATIX-XNTDXEJSSA-N 0 0 421.396 4.565 50 30 HJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(C)c2)ccc1O ZINC000033321085 522958981 /nfs/dbraw/zinc/95/89/81/522958981.db2.gz DLYITVQHOKKESF-HXOBKFHXSA-N 0 0 416.477 4.964 50 30 HJEARN COC(=O)C[C@H](O)CC(=O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C ZINC000035951658 523339704 /nfs/dbraw/zinc/33/97/04/523339704.db2.gz KYRVMHRSMHMKAP-DRUFCSCSSA-N 0 0 423.484 4.925 50 30 HJEARN COC(=O)Nc1sc(N=NCc2ccc(OC)cc2OC)nc1-c1cccs1 ZINC000031829206 523479033 /nfs/dbraw/zinc/47/90/33/523479033.db2.gz ODGIKGMWVIBOOT-GRSHGNNSSA-N 0 0 418.500 4.513 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)cc2)Nc2ccc(C)cc2)c1C ZINC000032973264 523634580 /nfs/dbraw/zinc/63/45/80/523634580.db2.gz ZAEQVKZCXVBYKJ-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)ccc2C)c1C ZINC000032972088 523638731 /nfs/dbraw/zinc/63/87/31/523638731.db2.gz GHMCZNZHKYQNKJ-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(Cl)c2)c1C ZINC000032971891 523639323 /nfs/dbraw/zinc/63/93/23/523639323.db2.gz BOEHKKNHWCSXGQ-UHFFFAOYSA-N 0 0 423.948 4.880 50 30 HJEARN Cc1cccc(NC(=O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1C ZINC000020807525 524156728 /nfs/dbraw/zinc/15/67/28/524156728.db2.gz CNHREEXFNONVRS-UHFFFAOYSA-N 0 0 420.582 4.833 50 30 HJEARN C[C@@H]1CCc2cc(F)ccc2N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944412 524728535 /nfs/dbraw/zinc/72/85/35/524728535.db2.gz WDIJPLMINVGMQW-SSDOTTSWSA-N 0 0 411.239 4.962 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c1 ZINC000020649276 524799254 /nfs/dbraw/zinc/79/92/54/524799254.db2.gz KSDNAWGLLRTINZ-WSQWEHKVSA-N 0 0 423.509 4.504 50 30 HJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1OC ZINC000019832533 525393289 /nfs/dbraw/zinc/39/32/89/525393289.db2.gz UCJIQKLZPHMZRU-JTHBVZDNSA-N 0 0 415.489 4.746 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2Cl)cc1 ZINC000017920646 526025381 /nfs/dbraw/zinc/02/53/81/526025381.db2.gz DEZXCUWRHCSGHW-NRFANRHFSA-N 0 0 418.880 4.822 50 30 HJEARN Cc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984352 526031475 /nfs/dbraw/zinc/03/14/75/526031475.db2.gz QMXPPMHMECHZBE-UHFFFAOYSA-N 0 0 418.449 4.656 50 30 HJEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCCC(C)C)nc3NC3=C2C(=O)CCC3)s1 ZINC000035449590 526047374 /nfs/dbraw/zinc/04/73/74/526047374.db2.gz DULOEBVEMAGELL-QGZVFWFLSA-N 0 0 415.584 4.843 50 30 HJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(F)c(Cl)c2)o1 ZINC000036611482 526226679 /nfs/dbraw/zinc/22/66/79/526226679.db2.gz ZGDYQTSOWQDADR-QPSGOUHRSA-N 0 0 416.812 4.784 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1 ZINC000029840315 526275449 /nfs/dbraw/zinc/27/54/49/526275449.db2.gz OVBZZJYDAJKUQQ-VWLOTQADSA-N 0 0 412.537 4.521 50 30 HJEARN N#Cc1c(N)nc2c(c1-c1ccc(COc3ccccc3[N+](=O)[O-])o1)CCCCCC2 ZINC000020601952 526528314 /nfs/dbraw/zinc/52/83/14/526528314.db2.gz FHCAWWBPJHLPEI-UHFFFAOYSA-N 0 0 418.453 4.942 50 30 HJEARN N#Cc1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984236 526713596 /nfs/dbraw/zinc/71/35/96/526713596.db2.gz JZPQEGAGQJBXQL-UHFFFAOYSA-N 0 0 420.877 4.861 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccc(F)cc4)nn3[C@H](c3ccccc3F)C12 ZINC000020850450 526968144 /nfs/dbraw/zinc/96/81/44/526968144.db2.gz JACLXAHLGJTNPU-HXUWFJFHSA-N 0 0 424.476 4.871 50 30 HJEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)OCc1ccccc1 ZINC000009531634 526970353 /nfs/dbraw/zinc/97/03/53/526970353.db2.gz HVGYQRDTGQGXIM-UUYOSTAYSA-N 0 0 404.393 4.564 50 30 HJEARN NC1=C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)C(=O)CN1Cc1ccccc1 ZINC000034770019 527136733 /nfs/dbraw/zinc/13/67/33/527136733.db2.gz INQZLRJBHYOYSP-UHFFFAOYSA-N 0 0 415.440 4.541 50 30 HJEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000018197129 527522450 /nfs/dbraw/zinc/52/24/50/527522450.db2.gz INRYPVHGVIGHOF-HSZRJFAPSA-N 0 0 413.477 4.782 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cc(C)ccc1C ZINC000032972557 527627669 /nfs/dbraw/zinc/62/76/69/527627669.db2.gz UCGYIKDNCVRFFA-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1ccccc1 ZINC000032972308 527627753 /nfs/dbraw/zinc/62/77/53/527627753.db2.gz FNTXANILSSDOBV-UHFFFAOYSA-N 0 0 417.557 4.733 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(C)c1)Nc1cc(C)ccc1C ZINC000032972396 527628101 /nfs/dbraw/zinc/62/81/01/527628101.db2.gz MRRBHGQVAKWDSR-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccc(Cl)cc1C ZINC000032972489 527628964 /nfs/dbraw/zinc/62/89/64/527628964.db2.gz ACYZACHOIUSMAM-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN O=C(/C=C\c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000035315389 527657282 /nfs/dbraw/zinc/65/72/82/527657282.db2.gz DZPLKQRNRYPGLT-FLIBITNWSA-N 0 0 410.322 4.674 50 30 HJEARN COCc1cc(C)nc(OCC(=O)N2c3ccccc3Sc3ccccc32)c1C#N ZINC000008990860 536703836 /nfs/dbraw/zinc/70/38/36/536703836.db2.gz LMYNFMDRPVPWIA-UHFFFAOYSA-N 0 0 417.490 4.616 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c(F)cccc1Cl ZINC000000815901 557090431 /nfs/dbraw/zinc/09/04/31/557090431.db2.gz BQIHILLSARWNLG-LFBSBKMHSA-N 0 0 414.864 4.710 50 30 HJEARN COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)OC1=C2C(=O)c2ccccc21 ZINC000001204899 557240456 /nfs/dbraw/zinc/24/04/56/557240456.db2.gz HIWUFCGLVDQPQQ-HSZRJFAPSA-N 0 0 415.401 4.796 50 30 HJEARN COc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)ccc3o2)cc1 ZINC000001445259 557265926 /nfs/dbraw/zinc/26/59/26/557265926.db2.gz OXZUNXNJXKXKSS-FOKLQQMPSA-N 0 0 417.377 4.891 50 30 HJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl ZINC000002055106 557302119 /nfs/dbraw/zinc/30/21/19/557302119.db2.gz PIMPLSCYNFVZNZ-GOSISDBHSA-N 0 0 424.324 4.541 50 30 HJEARN C=CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1 ZINC000002552944 557356094 /nfs/dbraw/zinc/35/60/94/557356094.db2.gz KARSSKVNPRLMHC-RGVLZGJSSA-N 0 0 424.751 4.988 50 30 HJEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000004047755 557507717 /nfs/dbraw/zinc/50/77/17/557507717.db2.gz FHRXWTUIXFWKKQ-XMMPIXPASA-N 0 0 414.505 4.955 50 30 HJEARN COc1ccc(OCc2ccccc2)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1 ZINC000004070531 557509410 /nfs/dbraw/zinc/50/94/10/557509410.db2.gz QAQMNGGOPQPVAO-JXMROGBWSA-N 0 0 402.446 4.942 50 30 HJEARN N=C(NOC(=O)c1ccccc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000004394826 557551795 /nfs/dbraw/zinc/55/17/95/557551795.db2.gz PRADLJKTNPNGRW-UHFFFAOYSA-N 0 0 402.237 4.658 50 30 HJEARN N#CC1(C#N)[C@H](c2cc3c(cc2Cl)OCO3)[C@@H]1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004454751 557556017 /nfs/dbraw/zinc/55/60/17/557556017.db2.gz VQSHQDMGUYGNCL-ONUMRJAKSA-N 0 0 408.885 4.601 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004473567 557557065 /nfs/dbraw/zinc/55/70/65/557557065.db2.gz KYTQSHNRXAFBIU-DEOSSOPVSA-N 0 0 417.505 4.585 50 30 HJEARN CCc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000004567346 557568472 /nfs/dbraw/zinc/56/84/72/557568472.db2.gz CLDFUNDUGPOJNB-MSUUIHNZSA-N 0 0 406.507 4.858 50 30 HJEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@H](c3cc(Br)ccc3F)C12 ZINC000004684668 557581016 /nfs/dbraw/zinc/58/10/16/557581016.db2.gz IVGPVFBAYWLGQQ-LJQANCHMSA-N 0 0 412.262 4.960 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2ccncc2)C1 ZINC000004748779 557592425 /nfs/dbraw/zinc/59/24/25/557592425.db2.gz PIDJLYDIMTXPOQ-FQEVSTJZSA-N 0 0 417.538 4.624 50 30 HJEARN CCOc1ccc(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(O)c1 ZINC000004989777 557621934 /nfs/dbraw/zinc/62/19/34/557621934.db2.gz XVIODHVWMCBCDV-PCLIKHOPSA-N 0 0 411.465 4.756 50 30 HJEARN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000005227712 557640582 /nfs/dbraw/zinc/64/05/82/557640582.db2.gz VUQQWUYFYNKCKW-QFZGSHKPSA-N 0 0 400.559 4.896 50 30 HJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000005563395 557662168 /nfs/dbraw/zinc/66/21/68/557662168.db2.gz PBXMDXUYIOLRNZ-QFIPXVFZSA-N 0 0 414.461 4.652 50 30 HJEARN O=S(=O)(N=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccccc1 ZINC000006229165 557695065 /nfs/dbraw/zinc/69/50/65/557695065.db2.gz XBSLMHHPCSAQIN-UHFFFAOYSA-N 0 0 404.413 4.953 50 30 HJEARN Cc1ccc(N/N=C(/Sc2nnc(-c3cccnc3)o2)C(=O)c2ccccc2)cc1 ZINC000006814573 557724706 /nfs/dbraw/zinc/72/47/06/557724706.db2.gz QPKRMWJSJODGBY-YYADALCUSA-N 0 0 415.478 4.841 50 30 HJEARN COc1ccccc1NC(=O)/C=C/c1cn(CCC#N)nc1-c1ccc(Cl)cc1 ZINC000002628673 557736864 /nfs/dbraw/zinc/73/68/64/557736864.db2.gz JEMICCVZOHPRTR-FMIVXFBMSA-N 0 0 406.873 4.778 50 30 HJEARN CCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398596 557786300 /nfs/dbraw/zinc/78/63/00/557786300.db2.gz HORPFZMCGYMXCC-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC ZINC000008426371 557787972 /nfs/dbraw/zinc/78/79/72/557787972.db2.gz DBFHNCCPATUHGW-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008914288 557813987 /nfs/dbraw/zinc/81/39/87/557813987.db2.gz FRSUPPCMYIVBDN-LJQANCHMSA-N 0 0 406.438 4.656 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000009089356 557822595 /nfs/dbraw/zinc/82/25/95/557822595.db2.gz QQSOXCGBKPBROS-FQEVSTJZSA-N 0 0 418.380 4.517 50 30 HJEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000009483140 557843989 /nfs/dbraw/zinc/84/39/89/557843989.db2.gz UAIUOTRPGSRUSP-QHCPKHFHSA-N 0 0 423.944 4.702 50 30 HJEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(Cl)cc3Cl)C12 ZINC000009484317 557844312 /nfs/dbraw/zinc/84/43/12/557844312.db2.gz JZGRSAPJZIHJLT-MLCYQJTMSA-N 0 0 401.253 4.594 50 30 HJEARN O=[N+]([O-])c1ccccc1C=CC=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000009763072 557849624 /nfs/dbraw/zinc/84/96/24/557849624.db2.gz BXSIVYHASISTOX-LXILKSQISA-N 0 0 420.281 4.996 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccnc1 ZINC000019848610 558294795 /nfs/dbraw/zinc/29/47/95/558294795.db2.gz DLUAXWKOWKVCSL-HTAPYJJXSA-N 0 0 422.912 4.660 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1OC ZINC000019867038 558298874 /nfs/dbraw/zinc/29/88/74/558298874.db2.gz XYYPSQBCWSEZLD-IVZQSRNASA-N 0 0 423.534 4.681 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(SC)cc1 ZINC000020059648 558329093 /nfs/dbraw/zinc/32/90/93/558329093.db2.gz JEWWBTAFYIWENM-OPAMFIHVSA-N 0 0 423.534 4.926 50 30 HJEARN C/C(=N\N1CCN(Cc2ccc(C)cc2C)CC1)c1ccc(Br)cc1 ZINC000020171081 558343349 /nfs/dbraw/zinc/34/33/49/558343349.db2.gz BLBFIJHPWBAXCM-PTGBLXJZSA-N 0 0 400.364 4.608 50 30 HJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1ccccc1 ZINC000020503266 558380954 /nfs/dbraw/zinc/38/09/54/558380954.db2.gz ZKVZYPQVRIAEHH-VWLOTQADSA-N 0 0 413.477 4.899 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2ccccc2C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000012354196 558386824 /nfs/dbraw/zinc/38/68/24/558386824.db2.gz XZFOUEIJEJOABQ-HYARGMPZSA-N 0 0 423.519 4.818 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C ZINC000012385064 558393923 /nfs/dbraw/zinc/39/39/23/558393923.db2.gz BFKQYVFCLFCYNH-LDLFBNOTSA-N 0 0 420.509 4.705 50 30 HJEARN CCOC(=O)CO/N=C(/C)c1cc(-c2ccc(OC)cc2)n(-c2ccccc2F)c1C ZINC000004346555 558427652 /nfs/dbraw/zinc/42/76/52/558427652.db2.gz IKRDWRCEFUTWNG-QQXSKIMKSA-N 0 0 424.472 4.904 50 30 HJEARN Cc1cccc(-n2ccnc2SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1 ZINC000010887146 558543487 /nfs/dbraw/zinc/54/34/87/558543487.db2.gz RMFKZYHVSQDMMO-UHFFFAOYSA-N 0 0 404.539 4.837 50 30 HJEARN COc1cccc(-c2csc(C(C#N)=NNc3ccc(Br)cc3)n2)c1 ZINC000013648534 558557731 /nfs/dbraw/zinc/55/77/31/558557731.db2.gz JVQZDUNSSVMRFK-KQWNVCNZSA-N 0 0 413.300 4.921 50 30 HJEARN COc1ccc(-c2cnnc(N=NCc3ccc(OCc4ccccc4)cc3)n2)cc1 ZINC000015016836 558702424 /nfs/dbraw/zinc/70/24/24/558702424.db2.gz BJQINTDLTWOCRJ-MFKUBSTISA-N 0 0 411.465 4.572 50 30 HJEARN CCOc1cccc(S(=O)(=O)N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1 ZINC000003098753 558749164 /nfs/dbraw/zinc/74/91/64/558749164.db2.gz LECPUNFSSDQAQP-UHFFFAOYSA-N 0 0 403.544 4.743 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCCC)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000016737267 558802972 /nfs/dbraw/zinc/80/29/72/558802972.db2.gz HDLMLDDWDVVZRT-JOCHJYFZSA-N 0 0 421.493 4.638 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000016741469 558803772 /nfs/dbraw/zinc/80/37/72/558803772.db2.gz CZASUDNBEAZCFH-QFIPXVFZSA-N 0 0 421.493 4.638 50 30 HJEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)c2ccccc23)cc1 ZINC000017092670 558821066 /nfs/dbraw/zinc/82/10/66/558821066.db2.gz JQSYYXUABOVQTC-HXUWFJFHSA-N 0 0 421.456 4.752 50 30 HJEARN CCn1c2ccccc2nc1/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000004599985 558835449 /nfs/dbraw/zinc/83/54/49/558835449.db2.gz CQCBFZGJWQRLMV-LFVJCYFKSA-N 0 0 418.522 4.916 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1 ZINC000013548608 558843010 /nfs/dbraw/zinc/84/30/10/558843010.db2.gz WVFZJHCCFCTIOV-ZHRRBRCNSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000013570700 558844489 /nfs/dbraw/zinc/84/44/89/558844489.db2.gz KRQFQYVBHBSDDZ-GAJHUEQPSA-N 0 0 416.477 4.958 50 30 HJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1 ZINC000013682430 558854524 /nfs/dbraw/zinc/85/45/24/558854524.db2.gz KZQAPDKJFHZTHW-OPAMFIHVSA-N 0 0 402.450 4.655 50 30 HJEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 ZINC000097952984 558864965 /nfs/dbraw/zinc/86/49/65/558864965.db2.gz YHRQGBWMXFJBPJ-OALUTQOASA-N 0 0 408.546 4.987 50 30 HJEARN COCCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N\c1ccccc1 ZINC000004696363 558905880 /nfs/dbraw/zinc/90/58/80/558905880.db2.gz LZDFOKFIHPTOHV-AZYDPLRBSA-N 0 0 406.429 4.956 50 30 HJEARN N#CCCN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1 ZINC000096602076 558981143 /nfs/dbraw/zinc/98/11/43/558981143.db2.gz IOTJOJBZHJPAAO-IBGZPJMESA-N 0 0 401.938 4.759 50 30 HJEARN O=C(/C=C1/SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12 ZINC000077024409 558999133 /nfs/dbraw/zinc/99/91/33/558999133.db2.gz HZNZKRZQNNFQMY-QGMBQPNBSA-N 0 0 421.528 4.909 50 30 HJEARN Cc1ccccc1-c1nnc(COc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)o1 ZINC000033308346 559052527 /nfs/dbraw/zinc/05/25/27/559052527.db2.gz AWEIWGKFOMTDPT-UHFFFAOYSA-N 0 0 410.433 4.748 50 30 HJEARN CCN(CC)c1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N ZINC000033324481 559058254 /nfs/dbraw/zinc/05/82/54/559058254.db2.gz BGMPPHMOLQZOQD-UHFFFAOYSA-N 0 0 416.275 4.994 50 30 HJEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000004795000 559066291 /nfs/dbraw/zinc/06/62/91/559066291.db2.gz HVNVNQRRAFMDLP-GKXUUXLPSA-N 0 0 418.519 4.521 50 30 HJEARN FC(F)C(F)(F)CO[C@@](F)(Br)[C@@](F)(Br)C(F)(F)F ZINC000095676632 559087862 /nfs/dbraw/zinc/08/78/62/559087862.db2.gz IQOBRELAYPOQIZ-CRCLSJGQSA-N 0 0 421.879 4.545 50 30 HJEARN CCCCCCCC[NH+]=Cc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1C(F)(F)F ZINC000100057198 559118974 /nfs/dbraw/zinc/11/89/74/559118974.db2.gz SORCEBGLUQUTGT-YDZHTSKRSA-N 0 0 412.412 4.872 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100558724 559136475 /nfs/dbraw/zinc/13/64/75/559136475.db2.gz WVTRIZUMGGLEJA-OPAMFIHVSA-N 0 0 423.896 4.580 50 30 HJEARN CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000004836753 559166187 /nfs/dbraw/zinc/16/61/87/559166187.db2.gz FUGAAHWPMNYICK-IBGZPJMESA-N 0 0 409.578 4.950 50 30 HJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OP(=O)(N1CC1)N1CC1 ZINC000263621533 559166529 /nfs/dbraw/zinc/16/65/29/559166529.db2.gz QCLKOEHQDXOBGN-NENAYYCWSA-N 0 0 418.518 4.643 50 30 biogenic HJEARN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1cccc(C#N)c1 ZINC000023329454 559167366 /nfs/dbraw/zinc/16/73/66/559167366.db2.gz IDHREKLYVDUIRR-UHFFFAOYSA-N 0 0 423.538 4.804 50 30 HJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccccc1 ZINC000004873901 559194892 /nfs/dbraw/zinc/19/48/92/559194892.db2.gz NFWOWDFTCDUWFG-UHFFFAOYSA-N 0 0 402.538 4.848 50 30 HJEARN C[C@H]1CCc2c(sc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 ZINC000004898286 559199195 /nfs/dbraw/zinc/19/91/95/559199195.db2.gz FTFIXZKLZRIUTL-URNNUDQISA-N 0 0 413.612 4.774 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)CC1=O ZINC000004910463 559202212 /nfs/dbraw/zinc/20/22/12/559202212.db2.gz WDLWYFSNEMKGCM-FQEVSTJZSA-N 0 0 403.526 4.624 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1c(F)cccc1Cl ZINC000004919164 559204728 /nfs/dbraw/zinc/20/47/28/559204728.db2.gz NFKAVPSFGLTERN-IERDGZPVSA-N 0 0 402.849 4.807 50 30 HJEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2cccc3ccccc23)cc1 ZINC000004935450 559210323 /nfs/dbraw/zinc/21/03/23/559210323.db2.gz JBRJUELXWVVEGY-YSZAJZJBSA-N 0 0 403.507 4.702 50 30 HJEARN CSc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000038654433 559258273 /nfs/dbraw/zinc/25/82/73/559258273.db2.gz WRFWLIILFBZEGJ-UHFFFAOYSA-N 0 0 402.523 4.683 50 30 HJEARN COc1cc2c(cc1OC)-c1cc(-c3c(C)[nH]c4ccccc43)c(C#N)c(=N)n1CC2 ZINC000005324658 560565063 /nfs/dbraw/zinc/56/50/63/560565063.db2.gz KQEZLZONUFMMBA-UHFFFAOYSA-N 0 0 410.477 4.536 50 30 biogenic HJEARN CCc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)c(C#N)c2c1CCCC2 ZINC000001471218 560581173 /nfs/dbraw/zinc/58/11/73/560581173.db2.gz SQVOSOOGYJTTQV-UHFFFAOYSA-N 0 0 415.946 4.787 50 30 HJEARN N#Cc1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 ZINC000004545297 560607230 /nfs/dbraw/zinc/60/72/30/560607230.db2.gz ZPEGLLNZPACCBI-YBFXNURJSA-N 0 0 403.825 4.565 50 30 HJEARN C=C(Cl)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1CCOC ZINC000005571045 560623476 /nfs/dbraw/zinc/62/34/76/560623476.db2.gz NVFOTCAIGOHDNJ-UHFFFAOYSA-N 0 0 410.923 4.755 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S/C1=N\C1CCCCCC1 ZINC000017242764 560705217 /nfs/dbraw/zinc/70/52/17/560705217.db2.gz AVIJUDRQIJFQKZ-SLNYWTKHSA-N 0 0 407.967 4.711 50 30 HJEARN O=C1C[C@@H](c2ccccc2)CC2=Nc3nnnn3[C@H](c3ccc(-c4ccccc4)cc3)C12 ZINC000018200952 560783129 /nfs/dbraw/zinc/78/31/29/560783129.db2.gz RHVCJXAIWXDMCW-SQJMNOBHSA-N 0 0 419.488 4.756 50 30 HJEARN N#Cc1ccccc1NC(=O)CNc1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000005687965 560783927 /nfs/dbraw/zinc/78/39/27/560783927.db2.gz XUMAXNISFXBELK-UHFFFAOYSA-N 0 0 404.857 4.515 50 30 HJEARN O=C1C(c2nc3ccccc3s2)=C2NC(=O)c3ccccc3N2[C@@H]1c1ccccc1 ZINC000102235717 560808866 /nfs/dbraw/zinc/80/88/66/560808866.db2.gz BDRKMWUHCCMOJC-HXUWFJFHSA-N 0 0 409.470 4.539 50 30 HJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000102542592 560814531 /nfs/dbraw/zinc/81/45/31/560814531.db2.gz FNYUVRSULYUFTQ-HOGKFDNTSA-N 0 0 417.436 4.851 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102568333 560816596 /nfs/dbraw/zinc/81/65/96/560816596.db2.gz AINUHYORMRXCIQ-YDJIHCHBSA-N 0 0 423.852 4.564 50 30 HJEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000102613469 560818063 /nfs/dbraw/zinc/81/80/63/560818063.db2.gz NYYWVMHTTASMJW-JBCNATCCSA-N 0 0 419.864 4.975 50 30 HJEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)c1 ZINC000102803189 560826503 /nfs/dbraw/zinc/82/65/03/560826503.db2.gz VGBXLRUFIUQJJO-MRJHHRETSA-N 0 0 419.864 4.975 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 ZINC000102803603 560826582 /nfs/dbraw/zinc/82/65/82/560826582.db2.gz LGZJUEFJRWHYJE-GHNGSUTGSA-N 0 0 402.431 4.516 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102801483 560828621 /nfs/dbraw/zinc/82/86/21/560828621.db2.gz PNUHMHIFQRXSSY-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN CCCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccccc1 ZINC000102995970 560836222 /nfs/dbraw/zinc/83/62/22/560836222.db2.gz YBPKSTQCINMDPP-UHFFFAOYSA-N 0 0 402.604 4.831 50 30 HJEARN N#Cc1s/c(=N/C(=N/c2ccccc2)c2ccccc2)n(Cc2ccccc2)c1N ZINC000103653671 560843722 /nfs/dbraw/zinc/84/37/22/560843722.db2.gz PKGUPFDKYACDCL-LMCGJEQXSA-N 0 0 409.518 4.731 50 30 HJEARN CC/N=C1\S/C(=C\c2ccc(OCCOc3ccc(C)cc3)cc2)C(=O)N1CC ZINC000103686454 560843850 /nfs/dbraw/zinc/84/38/50/560843850.db2.gz HTPHWWNCWDGDBD-BLOQEJBCSA-N 0 0 410.539 4.765 50 30 HJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000103891085 560844820 /nfs/dbraw/zinc/84/48/20/560844820.db2.gz CBUJTHIQHAEXNJ-ABTRQFNXSA-N 0 0 411.457 4.878 50 30 HJEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2cccs2)C=C1Sc1ccccc1 ZINC000100919032 560850607 /nfs/dbraw/zinc/85/06/07/560850607.db2.gz NRKLCJJREPWYJQ-FXBPSFAMSA-N 0 0 411.529 4.799 50 30 HJEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000104407270 560851192 /nfs/dbraw/zinc/85/11/92/560851192.db2.gz DVHCJXPBUWTMRM-JOCHJYFZSA-N 0 0 408.448 4.880 50 30 HJEARN N#Cc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000005741133 560868971 /nfs/dbraw/zinc/86/89/71/560868971.db2.gz VVLIKIUJJYPWFP-PCLIKHOPSA-N 0 0 406.453 4.676 50 30 HJEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2cccnc2)cc1 ZINC000046127094 568428808 /nfs/dbraw/zinc/42/88/08/568428808.db2.gz DENJMDCXIQEACJ-UHFFFAOYSA-N 0 0 408.889 4.532 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000012347833 568495918 /nfs/dbraw/zinc/49/59/18/568495918.db2.gz FGKFHMYLASVXJT-FQEVSTJZSA-N 0 0 415.493 4.895 50 30 HJEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000002847036 568509709 /nfs/dbraw/zinc/50/97/09/568509709.db2.gz LUCNNNZCSFPVFV-UHFFFAOYSA-N 0 0 420.321 4.620 50 30 HJEARN C=CCNC(=S)N=NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000012374195 568519472 /nfs/dbraw/zinc/51/94/72/568519472.db2.gz ZVFRJPDEKNMPPY-KSEXSDGBSA-N 0 0 424.353 4.976 50 30 HJEARN COc1cc(OC)c(OC)cc1CN=Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000012374263 568526179 /nfs/dbraw/zinc/52/61/79/568526179.db2.gz BCSGSRJSJDVVRG-FBHDLOMBSA-N 0 0 403.891 4.935 50 30 HJEARN N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000019900853 568585452 /nfs/dbraw/zinc/58/54/52/568585452.db2.gz YVRCRZSPSOWQQE-UHFFFAOYSA-N 0 0 404.882 4.703 50 30 HJEARN C=CCN1C(=O)C(=Cc2ccc(OC)c(COc3ccc(Cl)cc3)c2)NC1=S ZINC000020258605 568596452 /nfs/dbraw/zinc/59/64/52/568596452.db2.gz XHBPEMZLNOXIST-LDADJPATSA-N 0 0 414.914 4.583 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2 ZINC000002978337 568612647 /nfs/dbraw/zinc/61/26/47/568612647.db2.gz YPFAEOXYUSRTJQ-AIGDTVQASA-N 0 0 416.506 4.602 50 30 HJEARN N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 ZINC000095506003 568634884 /nfs/dbraw/zinc/63/48/84/568634884.db2.gz NOMXCHZGLSOKRM-FQEVSTJZSA-N 0 0 400.457 4.614 50 30 HJEARN C[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)Nc1ccccc1C#N ZINC000021120407 568669808 /nfs/dbraw/zinc/66/98/08/568669808.db2.gz RSCRGBOYFKLALY-MRXNPFEDSA-N 0 0 402.523 4.742 50 30 HJEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 ZINC000226518432 568696301 /nfs/dbraw/zinc/69/63/01/568696301.db2.gz YHRQGBWMXFJBPJ-RTBURBONSA-N 0 0 408.546 4.987 50 30 HJEARN C[C@@H]1CN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)C[C@@H](C)O1 ZINC000012418898 568718943 /nfs/dbraw/zinc/71/89/43/568718943.db2.gz SEMHRJDSIHDTMZ-ZIAGYGMSSA-N 0 0 413.861 4.652 50 30 HJEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1C(C)C ZINC000096290665 568720455 /nfs/dbraw/zinc/72/04/55/568720455.db2.gz GJOLIRSNYFWJSM-UHFFFAOYSA-N 0 0 424.545 4.949 50 30 HJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000000868551 568725050 /nfs/dbraw/zinc/72/50/50/568725050.db2.gz XPVGZODXVBIDSB-HLGQQVFSSA-N 0 0 401.919 4.629 50 30 HJEARN CC(=NNc1ccc(Br)cc1)c1cc2c(C)cc(=O)oc2c(C)c1O ZINC000096343761 568737141 /nfs/dbraw/zinc/73/71/41/568737141.db2.gz STXITMOECJGUPQ-MTJSOVHGSA-N 0 0 401.260 4.714 50 30 HJEARN N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000001024232 568763372 /nfs/dbraw/zinc/76/33/72/568763372.db2.gz ZYIZUKLWBDRLLP-UHFFFAOYSA-N 0 0 409.854 4.676 50 30 HJEARN CC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000001022903 568763670 /nfs/dbraw/zinc/76/36/70/568763670.db2.gz QZTGGLZTFOWWSU-NJYVYQBISA-N 0 0 418.294 4.565 50 30 HJEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nc3ccccc3s2)c1C#N ZINC000001030396 568764124 /nfs/dbraw/zinc/76/41/24/568764124.db2.gz WOISBJHHTGNSKL-UHFFFAOYSA-N 0 0 408.430 4.621 50 30 HJEARN Cc1ccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1F ZINC000022001281 568764352 /nfs/dbraw/zinc/76/43/52/568764352.db2.gz UWZHSLKTTSQETC-UHFFFAOYSA-N 0 0 401.466 4.997 50 30 HJEARN CCOC(=O)CSc1nc(-c2ccc(OCC)cc2)cc(C(F)(F)F)c1C#N ZINC000002487315 568775484 /nfs/dbraw/zinc/77/54/84/568775484.db2.gz YFLZADLKNQCWOH-UHFFFAOYSA-N 0 0 410.417 4.693 50 30 HJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)c1C ZINC000002622088 568787945 /nfs/dbraw/zinc/78/79/45/568787945.db2.gz RLEDHEFIAWUXPC-UHFFFAOYSA-N 0 0 403.478 4.910 50 30 HJEARN Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccccc3)s2)c(C)c1 ZINC000002635909 568792089 /nfs/dbraw/zinc/79/20/89/568792089.db2.gz BXFRTJSXTLLKBP-UHFFFAOYSA-N 0 0 423.567 4.938 50 30 HJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1C ZINC000002792071 568810054 /nfs/dbraw/zinc/81/00/54/568810054.db2.gz FSDBKZILTLWBDY-FOKLQQMPSA-N 0 0 418.469 4.716 50 30 HJEARN N#Cc1c(NC(=O)CSc2ccc(Br)cc2)sc2c1CCCC2 ZINC000002846367 568812847 /nfs/dbraw/zinc/81/28/47/568812847.db2.gz ZRHSEJXBYLLIKP-UHFFFAOYSA-N 0 0 407.358 4.992 50 30 HJEARN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2)SC1=S ZINC000001181007 568822055 /nfs/dbraw/zinc/82/20/55/568822055.db2.gz DQXAYYNJHALGIY-PDGQHHTCSA-N 0 0 412.492 4.561 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005858738 568826061 /nfs/dbraw/zinc/82/60/61/568826061.db2.gz AXFSPBHAYWIYEQ-KRWDZBQOSA-N 0 0 424.570 4.504 50 30 HJEARN COc1ccccc1NC(=O)COc1ccccc1C=NNc1ccc(Cl)cc1 ZINC000005918888 568829600 /nfs/dbraw/zinc/82/96/00/568829600.db2.gz VJNBTNAWONGVQW-ZVHZXABRSA-N 0 0 409.873 4.812 50 30 HJEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923849 568829893 /nfs/dbraw/zinc/82/98/93/568829893.db2.gz GAGJHYDRNORHEY-INIZCTEOSA-N 0 0 415.584 4.843 50 30 HJEARN N#CCSc1nc2c3ccccc3sc2c(=O)n1CCc1c[nH]c2ccccc12 ZINC000002962036 568830564 /nfs/dbraw/zinc/83/05/64/568830564.db2.gz PNPNPJFBKNWSKN-UHFFFAOYSA-N 0 0 416.531 4.951 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000005988446 568834407 /nfs/dbraw/zinc/83/44/07/568834407.db2.gz BPUAIEZKGSPDJZ-NRFANRHFSA-N 0 0 414.417 4.508 50 30 HJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006005257 568835117 /nfs/dbraw/zinc/83/51/17/568835117.db2.gz MCHHEGPADYVLIZ-MEDUHNTESA-N 0 0 415.584 4.923 50 30 HJEARN O=C(Nc1ccc(Cl)cc1)ON=C(c1cccc([N+](=O)[O-])c1)N1CCCCC1 ZINC000003190642 568860541 /nfs/dbraw/zinc/86/05/41/568860541.db2.gz ROGGEZCBIUYQKT-PYCFMQQDSA-N 0 0 402.838 4.644 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 ZINC000003219511 568863061 /nfs/dbraw/zinc/86/30/61/568863061.db2.gz HFEJLLKMTVKJTP-UHFFFAOYSA-N 0 0 404.853 4.525 50 30 HJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1 ZINC000263585687 568878756 /nfs/dbraw/zinc/87/87/56/568878756.db2.gz LIJLTFZSNSVDLW-YLRSXTQRSA-N 0 0 406.434 4.528 50 30 biogenic HJEARN CCc1cc(SCC(=O)Nc2ccccc2F)n2c3ccccc3nc2c1C#N ZINC000003336315 568882834 /nfs/dbraw/zinc/88/28/34/568882834.db2.gz QWVVRICFIGKVJF-UHFFFAOYSA-N 0 0 404.470 4.791 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)Cc3c(F)cccc3Cl)s2)cc1 ZINC000003341870 568883858 /nfs/dbraw/zinc/88/38/58/568883858.db2.gz IZQAWZMQTGJSJG-UHFFFAOYSA-N 0 0 418.906 4.676 50 30 HJEARN N#Cc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1Cl ZINC000003344086 568884195 /nfs/dbraw/zinc/88/41/95/568884195.db2.gz CGAADQKWYFRTPR-UHFFFAOYSA-N 0 0 408.816 4.599 50 30 HJEARN COc1ccc(Cl)cc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003380330 568892208 /nfs/dbraw/zinc/89/22/08/568892208.db2.gz BBGZKOLEQODACB-UHFFFAOYSA-N 0 0 416.915 4.616 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCCC[C@H]1c1nc3ccccc3s1)CCC2 ZINC000058160579 568892597 /nfs/dbraw/zinc/89/25/97/568892597.db2.gz RLCKKVCUAGKMIU-KRWDZBQOSA-N 0 0 422.579 4.884 50 30 HJEARN C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1C1CCCCC1 ZINC000003423768 568900136 /nfs/dbraw/zinc/90/01/36/568900136.db2.gz HPUYNVMWUGGWBK-HXUWFJFHSA-N 0 0 410.587 4.798 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2Cl)cc1 ZINC000005446131 568907067 /nfs/dbraw/zinc/90/70/67/568907067.db2.gz WQSDLGIATVZKFT-FQEVSTJZSA-N 0 0 404.853 4.826 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000005446245 568907084 /nfs/dbraw/zinc/90/70/84/568907084.db2.gz FFBMCFFWPVTHHK-HXUWFJFHSA-N 0 0 404.853 4.826 50 30 HJEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1Sc1ccccc1 ZINC000001385364 568922272 /nfs/dbraw/zinc/92/22/72/568922272.db2.gz LCNPYUIMQOMULU-FSJBWODESA-N 0 0 405.401 4.781 50 30 HJEARN Cc1nc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c(C#N)c(C)c1Cl ZINC000001428497 568939530 /nfs/dbraw/zinc/93/95/30/568939530.db2.gz HOCMHSIOKZYJLE-UHFFFAOYSA-N 0 0 411.914 4.619 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004168854 568948178 /nfs/dbraw/zinc/94/81/78/568948178.db2.gz DLQPEEYFZYJDAZ-HSZRJFAPSA-N 0 0 402.494 4.610 50 30 HJEARN CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000004273242 568957706 /nfs/dbraw/zinc/95/77/06/568957706.db2.gz GVCDRCFVPHHYIF-UHFFFAOYSA-N 0 0 414.490 4.809 50 30 HJEARN CSc1nc(C2CC2)cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c1C#N ZINC000012783691 568958967 /nfs/dbraw/zinc/95/89/67/568958967.db2.gz HHSSNCAVQZSFHF-NSHDSACASA-N 0 0 416.344 4.806 50 30 HJEARN O=C(OCC#CCSc1cccc2cccnc21)c1ccc(Br)cc1 ZINC000004690046 568964090 /nfs/dbraw/zinc/96/40/90/568964090.db2.gz LFGGRMBVSWHFNQ-UHFFFAOYSA-N 0 0 412.308 4.950 50 30 HJEARN COc1ccccc1C(=O)Nc1cccc(Oc2nc(C)c([N+](=O)[O-])c(C)c2C#N)c1 ZINC000001437547 568965010 /nfs/dbraw/zinc/96/50/10/568965010.db2.gz CGKIETLSLLASKA-UHFFFAOYSA-N 0 0 418.409 4.532 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1Cl ZINC000005477940 568965318 /nfs/dbraw/zinc/96/53/18/568965318.db2.gz VCGBXGMTQPGEAZ-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000005477826 568965385 /nfs/dbraw/zinc/96/53/85/568965385.db2.gz UWJWMUQHTJUUSH-UHFFFAOYSA-N 0 0 422.554 4.645 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccc(Cl)c1 ZINC000005477742 568965635 /nfs/dbraw/zinc/96/56/35/568965635.db2.gz BPYYAXGYCSRGDM-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccccc2SCC#N)cc1 ZINC000008325445 568991371 /nfs/dbraw/zinc/99/13/71/568991371.db2.gz SMKATMTZCMXNOM-OAQYLSRUSA-N 0 0 409.555 4.867 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc32)nnc1-c1ccccc1OC ZINC000006076706 568992889 /nfs/dbraw/zinc/99/28/89/568992889.db2.gz BJJPQPWWYWATRQ-HNNXBMFYSA-N 0 0 418.522 4.985 50 30 HJEARN O=C(CON=C1c2ccccc2-c2ccccc21)NCC12CC3CC(CC(C3)C1)C2 ZINC000006087350 568998081 /nfs/dbraw/zinc/99/80/81/568998081.db2.gz ICNPUGARHHPAQC-UHFFFAOYSA-N 0 0 400.522 4.769 50 30 HJEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3cc(Cl)ccc3C)c2C)C(=O)NC1=S ZINC000013712150 569000522 /nfs/dbraw/zinc/00/05/22/569000522.db2.gz XECIHHGFGOXLOU-YVLHZVERSA-N 0 0 413.930 4.709 50 30 HJEARN C=CCn1c(C)cc(-c2csc(NC(=O)c3cc4ccccc4[nH]c3=O)n2)c1C ZINC000014196946 569001931 /nfs/dbraw/zinc/00/19/31/569001931.db2.gz ZCGJIOIALMGYTF-UHFFFAOYSA-N 0 0 404.495 4.508 50 30 HJEARN C=CCn1cnn(CN(C)Cc2cn(-c3ccccc3)nc2-c2cccs2)c1=S ZINC000014198109 569001995 /nfs/dbraw/zinc/00/19/95/569001995.db2.gz MHPYUZPSGWYYTN-UHFFFAOYSA-N 0 0 422.583 4.604 50 30 HJEARN COc1ccc(S(=O)(=O)Nc2ccccc2NC=CC(=O)c2ccc(C)cc2)cc1 ZINC000006101755 569002592 /nfs/dbraw/zinc/00/25/92/569002592.db2.gz QBWKCLXXKGZDSE-FOCLMDBBSA-N 0 0 422.506 4.613 50 30 HJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2n1C(C)C ZINC000006104779 569002717 /nfs/dbraw/zinc/00/27/17/569002717.db2.gz XQPNJGWWJQTYGY-UHFFFAOYSA-N 0 0 400.529 4.602 50 30 HJEARN C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000628434 569005964 /nfs/dbraw/zinc/00/59/64/569005964.db2.gz SLDKGURNMJRCIZ-LLVKDONJSA-N 0 0 401.557 4.666 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cccc(OC)c1 ZINC000000708445 569006012 /nfs/dbraw/zinc/00/60/12/569006012.db2.gz UJYCAUBJFOPAIC-UHFFFAOYSA-N 0 0 422.554 4.741 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(F)cc1 ZINC000002356646 569007234 /nfs/dbraw/zinc/00/72/34/569007234.db2.gz MEMKFJDKDYBDNY-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1 ZINC000002450521 569007380 /nfs/dbraw/zinc/00/73/80/569007380.db2.gz QXSJXGLHMGZBMO-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccc(OC)c1 ZINC000002444405 569007395 /nfs/dbraw/zinc/00/73/95/569007395.db2.gz FFDUDCMWCSWKAL-UHFFFAOYSA-N 0 0 422.554 4.796 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000002442500 569007404 /nfs/dbraw/zinc/00/74/04/569007404.db2.gz FSSAIWPQNAXNDU-UHFFFAOYSA-N 0 0 422.938 4.640 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccc1Cl ZINC000002442347 569007449 /nfs/dbraw/zinc/00/74/49/569007449.db2.gz GLGUARITMGHEGD-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257347036 569013402 /nfs/dbraw/zinc/01/34/02/569013402.db2.gz NVZIONCOHRROKP-ZXTBCNGBSA-N 0 0 402.575 4.689 50 30 HJEARN CNc1nc(N=NCc2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136078 569014170 /nfs/dbraw/zinc/01/41/70/569014170.db2.gz WXKQUATWPWEGRW-YSURURNPSA-N 0 0 421.814 4.775 50 30 HJEARN COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1OC ZINC000015941051 569023799 /nfs/dbraw/zinc/02/37/99/569023799.db2.gz YUURVCSTGQDRCR-UHFFFAOYSA-N 0 0 418.518 4.999 50 30 HJEARN Cc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc1 ZINC000006204334 569032746 /nfs/dbraw/zinc/03/27/46/569032746.db2.gz UVBFDVKRRFTFPO-DEOSSOPVSA-N 0 0 412.489 4.894 50 30 HJEARN CCCCCCCCn1nnn(CCOc2cc(Cl)c(Cl)cc2Cl)c1=N ZINC000102191656 569034601 /nfs/dbraw/zinc/03/46/01/569034601.db2.gz YHFKTZPCCMWKIG-UHFFFAOYSA-N 0 0 420.772 4.959 50 30 HJEARN N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)sc2c1CCCC2 ZINC000006257426 569035404 /nfs/dbraw/zinc/03/54/04/569035404.db2.gz CKFZVAUHQZBDDE-UHFFFAOYSA-N 0 0 410.499 4.649 50 30 HJEARN CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1C(C)C ZINC000006400197 569046731 /nfs/dbraw/zinc/04/67/31/569046731.db2.gz YKGPWSHQRLMSLW-CYBMUJFWSA-N 0 0 417.604 4.600 50 30 HJEARN N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000035673084 569048594 /nfs/dbraw/zinc/04/85/94/569048594.db2.gz SZDVAIWWHAFBMD-FQEVSTJZSA-N 0 0 407.905 4.901 50 30 HJEARN CCOC(=O)c1sc(NC(=O)CCCOc2cccc(C)c2C)c(C#N)c1C ZINC000001786415 569052690 /nfs/dbraw/zinc/05/26/90/569052690.db2.gz CWFZNSYWINGXTD-UHFFFAOYSA-N 0 0 400.500 4.519 50 30 HJEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2C)CC(C)(C)OC3 ZINC000001788582 569053085 /nfs/dbraw/zinc/05/30/85/569053085.db2.gz WQFOHXTUVDWYLO-UHFFFAOYSA-N 0 0 420.604 4.557 50 30 HJEARN CCOC(=O)c1cc2cc(-c3c(C)oc4cc(OCC#N)ccc4c3=O)ccc2o1 ZINC000001886828 569056970 /nfs/dbraw/zinc/05/69/70/569056970.db2.gz RTMPESGGJSFDKX-UHFFFAOYSA-N 0 0 403.390 4.594 50 30 HJEARN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 ZINC000253501149 569058256 /nfs/dbraw/zinc/05/82/56/569058256.db2.gz LXMSZDCAJNLERA-QLEBVIRHSA-N 0 0 416.583 4.852 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)c2c1 ZINC000064473880 569063596 /nfs/dbraw/zinc/06/35/96/569063596.db2.gz CBBGMPSWSKZQRQ-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc1 ZINC000064473812 569063892 /nfs/dbraw/zinc/06/38/92/569063892.db2.gz VDUIJNCYKXKACK-UHFFFAOYSA-N 0 0 420.900 4.624 50 30 HJEARN CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1cccc(C)c1 ZINC000006586527 569067741 /nfs/dbraw/zinc/06/77/41/569067741.db2.gz HGQJSDOZTNQPJO-UHFFFAOYSA-N 0 0 417.494 4.622 50 30 HJEARN Cc1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCc1cc(C#N)ccc1F ZINC000089547877 569070105 /nfs/dbraw/zinc/07/01/05/569070105.db2.gz AIOBMNBZDOBFPI-UHFFFAOYSA-N 0 0 403.335 4.772 50 30 HJEARN N#Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000006637538 569076808 /nfs/dbraw/zinc/07/68/08/569076808.db2.gz GLUSLJJPAVMTRO-UHFFFAOYSA-N 0 0 406.825 4.799 50 30 HJEARN COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1)oc1ccccc12 ZINC000006637946 569077093 /nfs/dbraw/zinc/07/70/93/569077093.db2.gz ZWYZBKQQLMAUBQ-AWEZNQCLSA-N 0 0 414.417 4.650 50 30 HJEARN CN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000006732532 569103610 /nfs/dbraw/zinc/10/36/10/569103610.db2.gz APYJWPSZUKTWLE-NRFANRHFSA-N 0 0 419.916 4.687 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccccc2)C1 ZINC000064873940 569114116 /nfs/dbraw/zinc/11/41/16/569114116.db2.gz WVDLFSKEYCGJDR-JOCHJYFZSA-N 0 0 412.493 4.794 50 30 HJEARN COc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1 ZINC000006793726 569125367 /nfs/dbraw/zinc/12/53/67/569125367.db2.gz HTBFSIQTUQESBD-FQEVSTJZSA-N 0 0 412.898 4.805 50 30 HJEARN CCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1C(=O)CCCC1=N2 ZINC000006818004 569138918 /nfs/dbraw/zinc/13/89/18/569138918.db2.gz FZZSZOPNRFQWEU-FQEVSTJZSA-N 0 0 412.559 4.981 50 30 HJEARN CCOc1ccc(Nc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1 ZINC000006870460 569160332 /nfs/dbraw/zinc/16/03/32/569160332.db2.gz QWYDVRCQEOKGIX-IZZDOVSWSA-N 0 0 421.453 4.885 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C ZINC000006911811 569179052 /nfs/dbraw/zinc/17/90/52/569179052.db2.gz 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O=C(/C(=C/c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000252523253 569292555 /nfs/dbraw/zinc/29/25/55/569292555.db2.gz CETFHQKFRPZXNS-ATVHPVEESA-N 0 0 417.826 4.539 50 30 HJEARN CCOc1ccc(N=C2S/C(=C\c3ccccc3OCC#N)C(=O)N2CC)cc1 ZINC000252616945 569301579 /nfs/dbraw/zinc/30/15/79/569301579.db2.gz KJFOCWOBUPEORZ-OIBHPTRJSA-N 0 0 407.495 4.612 50 30 HJEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(Br)c1 ZINC000007720436 569302352 /nfs/dbraw/zinc/30/23/52/569302352.db2.gz GAQUVSFSGDBFFF-UHFFFAOYSA-N 0 0 412.287 4.636 50 30 HJEARN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(OC)c1OC ZINC000252620788 569307527 /nfs/dbraw/zinc/30/75/27/569307527.db2.gz MMASSHNORYDMTQ-GNYMFXGWSA-N 0 0 418.902 4.600 50 30 HJEARN COc1ccc(N=C2S/C(=C\c3ccc(OC)c(O)c3)C(=O)N2CC(C)C)cc1 ZINC000252623038 569308147 /nfs/dbraw/zinc/30/81/47/569308147.db2.gz OIRINPSSCMICFT-GWBOVJIUSA-N 0 0 412.511 4.669 50 30 HJEARN CCc1c(C#N)c(SCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2 ZINC000000630292 569383863 /nfs/dbraw/zinc/38/38/63/569383863.db2.gz OEODNWXOKVDLDJ-UHFFFAOYSA-N 0 0 407.539 4.710 50 30 HJEARN Cc1cc(F)ccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N ZINC000000662236 569384017 /nfs/dbraw/zinc/38/40/17/569384017.db2.gz VRXJSVIWQSMHCZ-UHFFFAOYSA-N 0 0 421.453 4.527 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1OC ZINC000000662016 569384036 /nfs/dbraw/zinc/38/40/36/569384036.db2.gz JMRMXHZIBSYIKK-UHFFFAOYSA-N 0 0 419.506 4.677 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Oc3ccccc3)cc1)CCC2 ZINC000000691765 569384062 /nfs/dbraw/zinc/38/40/62/569384062.db2.gz SXGYNUROGBBXTN-UHFFFAOYSA-N 0 0 401.491 4.965 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@@H](c1ccncc1)CC(=O)O3 ZINC000253411848 569389061 /nfs/dbraw/zinc/38/90/61/569389061.db2.gz PETOVOZHIMXHSX-BBSXFRJVSA-N 0 0 423.346 4.556 50 30 HJEARN C[N@@H+]1CCc2nc(S[C@@H](C(=O)[O-])c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000009233988 569392044 /nfs/dbraw/zinc/39/20/44/569392044.db2.gz ZTXOKDSGOJNDCH-HXUWFJFHSA-N 0 0 421.547 4.588 50 30 HJEARN CCCCCCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 ZINC000002393282 569394040 /nfs/dbraw/zinc/39/40/40/569394040.db2.gz OEVSPCGTZAIDRJ-UHFFFAOYSA-N 0 0 422.554 4.970 50 30 HJEARN C=C(C)COc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC ZINC000002399813 569394942 /nfs/dbraw/zinc/39/49/42/569394942.db2.gz XVWRGMOCLJSHIO-FXXWNWNUSA-N 0 0 418.537 4.677 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)SC1=S ZINC000012343685 569400362 /nfs/dbraw/zinc/40/03/62/569400362.db2.gz BIUUYGINKOTWNA-SFQUDFHCSA-N 0 0 415.923 4.946 50 30 HJEARN COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c1 ZINC000012662210 569402695 /nfs/dbraw/zinc/40/26/95/569402695.db2.gz UHFJHVMTRMCAPW-CFRMEGHHSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)c1 ZINC000013125488 569409642 /nfs/dbraw/zinc/40/96/42/569409642.db2.gz NIIVQVOLZMKRSC-UHFFFAOYSA-N 0 0 412.287 4.816 50 30 HJEARN N#Cc1cc(F)ccc1NC(=O)c1ccc(Oc2cccc(Br)c2)nc1 ZINC000079048833 569425440 /nfs/dbraw/zinc/42/54/40/569425440.db2.gz ZJAVPSOBUDGFLO-UHFFFAOYSA-N 0 0 412.218 4.899 50 30 HJEARN Cc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)ccc1F ZINC000038653691 571052540 /nfs/dbraw/zinc/05/25/40/571052540.db2.gz QXMYBGYGYJZZSO-UHFFFAOYSA-N 0 0 406.436 4.548 50 30 HJEARN O=C(Nc1ccccc1)c1[nH]cnc1NC(=NCc1ccccc1)Nc1ccccc1 ZINC000008695037 571102674 /nfs/dbraw/zinc/10/26/74/571102674.db2.gz OTSVIWLMIQWBFQ-UHFFFAOYSA-N 0 0 410.481 4.551 50 30 HJEARN CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCCC(=O)Nc2nccs2)n1 ZINC000008843590 571124372 /nfs/dbraw/zinc/12/43/72/571124372.db2.gz KJNIMMITJGSQGF-UHFFFAOYSA-N 0 0 414.478 4.847 50 30 HJEARN CC(=O)c1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1 ZINC000008843580 571124451 /nfs/dbraw/zinc/12/44/51/571124451.db2.gz ZXCMZRJQKQVLJY-UHFFFAOYSA-N 0 0 421.444 4.994 50 30 HJEARN C=CCNC(=S)N=NCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000008921288 571158336 /nfs/dbraw/zinc/15/83/36/571158336.db2.gz GICXWYQSENUUJZ-KSEXSDGBSA-N 0 0 424.353 4.976 50 30 HJEARN C=CCN1c2cc(NC(=O)c3cc(Cl)ccc3OC)ccc2OCC(C)(C)C1=O ZINC000008959560 571183115 /nfs/dbraw/zinc/18/31/15/571183115.db2.gz IVHVCPSASPFHRK-UHFFFAOYSA-N 0 0 414.889 4.539 50 30 HJEARN C=CCn1c(SCCOc2ccccc2C(C)=O)nc2cc(Cl)ccc2c1=O ZINC000009085730 571219445 /nfs/dbraw/zinc/21/94/45/571219445.db2.gz JVLFCKRYUYMCCV-UHFFFAOYSA-N 0 0 414.914 4.610 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009110574 571222598 /nfs/dbraw/zinc/22/25/98/571222598.db2.gz UMTCOFNTSXWULO-HXUWFJFHSA-N 0 0 418.380 4.517 50 30 HJEARN COc1ccc(OCC(=O)Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1 ZINC000009134637 571229489 /nfs/dbraw/zinc/22/94/89/571229489.db2.gz GFJCWJBPZGVOQL-UHFFFAOYSA-N 0 0 404.378 4.697 50 30 HJEARN COc1ccc(C=NNc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccccc2-3)cc1 ZINC000009172461 571234048 /nfs/dbraw/zinc/23/40/48/571234048.db2.gz KFOVPQKZZGBOCL-WGOQTCKBSA-N 0 0 414.509 4.650 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000009330039 571248528 /nfs/dbraw/zinc/24/85/28/571248528.db2.gz QJRGLMKIABWHHK-SFHVURJKSA-N 0 0 414.299 4.828 50 30 HJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccco4)ccc3C1=O)cn2C ZINC000009423047 571257458 /nfs/dbraw/zinc/25/74/58/571257458.db2.gz NWTHCQQGCBMSHX-LSHDLFTRSA-N 0 0 415.401 4.615 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1ccc(-n2cccn2)cc1 ZINC000009595927 571272268 /nfs/dbraw/zinc/27/22/68/571272268.db2.gz DQSYVEJVDZATFN-UHFFFAOYSA-N 0 0 421.501 4.660 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c1C#N ZINC000009748860 571284079 /nfs/dbraw/zinc/28/40/79/571284079.db2.gz CDWOBOHUWRDWNN-UHFFFAOYSA-N 0 0 419.510 4.533 50 30 HJEARN O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccccc2)c(Br)s1 ZINC000005274678 571308292 /nfs/dbraw/zinc/30/82/92/571308292.db2.gz HLLHZCHOPURBLI-VCHYOVAHSA-N 0 0 403.261 4.927 50 30 HJEARN N#Cc1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000004687303 132283035 /nfs/dbraw/zinc/28/30/35/132283035.db2.gz GZMWICFSDMHENC-UHFFFAOYSA-N 0 0 410.499 4.649 50 30 HJEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cccnc1)C2 ZINC000014979015 518251346 /nfs/dbraw/zinc/25/13/46/518251346.db2.gz YZVVPWBKVQRVTR-UHFFFAOYSA-N 0 0 418.518 4.555 50 30 HJEARN C=CCC1(c2ccccc2)c2ccccc2N(C(=O)CN2CCOCC2)c2ccccc21 ZINC000024980384 518691162 /nfs/dbraw/zinc/69/11/62/518691162.db2.gz YDINWTMNZWZLOI-UHFFFAOYSA-N 0 0 424.544 4.907 50 30 HJEARN C=CCN(CCCCCC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000027741980 518774166 /nfs/dbraw/zinc/77/41/66/518774166.db2.gz OACANNUDYLGXLY-UHFFFAOYSA-N 0 0 400.544 4.696 50 30 HJEARN C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccc(OC)c1 ZINC000036106631 518796838 /nfs/dbraw/zinc/79/68/38/518796838.db2.gz JOROBBOICBWUEF-UHFFFAOYSA-N 0 0 408.523 4.868 50 30 HJEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2cn3ccccc3n2)cc1 ZINC000009683030 518852195 /nfs/dbraw/zinc/85/21/95/518852195.db2.gz ZTVCLGHCXAELGR-DEOSSOPVSA-N 0 0 410.477 4.666 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)cc1 ZINC000037556890 518901798 /nfs/dbraw/zinc/90/17/98/518901798.db2.gz VDQFDDQLQOPUSM-UHFFFAOYSA-N 0 0 420.459 4.657 50 30 HJEARN C=CCOc1cccc2c1cc(C(=O)NCc1ccccn1)n2Cc1cccc(F)c1 ZINC000035912914 519064656 /nfs/dbraw/zinc/06/46/56/519064656.db2.gz IWJYTUTZUYMALA-UHFFFAOYSA-N 0 0 415.468 4.719 50 30 HJEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CCCN2C(C)=O)c(OC)c1 ZINC000033317694 519139800 /nfs/dbraw/zinc/13/98/00/519139800.db2.gz VTDAGEXMAKMZPF-JOCHJYFZSA-N 0 0 419.525 4.536 50 30 HJEARN C=CCn1c(CN(C)Cc2ccc(F)c(F)c2)nnc1SCc1cccc(F)c1 ZINC000055036916 519179434 /nfs/dbraw/zinc/17/94/34/519179434.db2.gz DLTFLMSFDBPOHQ-UHFFFAOYSA-N 0 0 418.488 4.806 50 30 HJEARN CC(=O)Oc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 ZINC000009359484 519759613 /nfs/dbraw/zinc/75/96/13/519759613.db2.gz UMZZOTBDBDKTRK-DEOSSOPVSA-N 0 0 418.493 4.775 50 30 HJEARN CCCC(NCCc1ccc(OCC)c(OCC)c1)=C1C(=O)CC(C)(C)CC1=O ZINC000100140045 519884970 /nfs/dbraw/zinc/88/49/70/519884970.db2.gz MCMPJAAXAKSHQM-UHFFFAOYSA-N 0 0 401.547 4.629 50 30 HJEARN CCCCCCCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1 ZINC000102992275 519961772 /nfs/dbraw/zinc/96/17/72/519961772.db2.gz FWMJMEHCAXXNIO-UHFFFAOYSA-N 0 0 421.585 4.877 50 30 HJEARN CC/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1CC ZINC000027531967 520206907 /nfs/dbraw/zinc/20/69/07/520206907.db2.gz PZHZCMVYXSFQPS-XXUJCTABSA-N 0 0 405.863 4.820 50 30 HJEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020650686 520417081 /nfs/dbraw/zinc/41/70/81/520417081.db2.gz SIVSCNMMVNFCKR-FSJBWODESA-N 0 0 420.509 4.741 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000020615429 520493693 /nfs/dbraw/zinc/49/36/93/520493693.db2.gz HJBBTZAKBUTHRJ-GOSISDBHSA-N 0 0 407.432 4.873 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(SC)cc1 ZINC000020059645 520498528 /nfs/dbraw/zinc/49/85/28/520498528.db2.gz JEWWBTAFYIWENM-AOMKIAJQSA-N 0 0 423.534 4.926 50 30 HJEARN CCOc1cc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O ZINC000031902280 520646872 /nfs/dbraw/zinc/64/68/72/520646872.db2.gz FMMCMMLVNWOFPC-UUYOSTAYSA-N 0 0 410.499 4.627 50 30 HJEARN CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019790715 520820003 /nfs/dbraw/zinc/82/00/03/520820003.db2.gz YSSHNMKQAZZMOK-QHCPKHFHSA-N 0 0 423.509 4.649 50 30 HJEARN CC1CCN(CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)CC1 ZINC000036137203 521016667 /nfs/dbraw/zinc/01/66/67/521016667.db2.gz MESBMLXAWWECLM-QOMWVZHYSA-N 0 0 417.431 4.742 50 30 HJEARN CCOc1ccc(NC(=N)Nc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 ZINC000055537505 521032595 /nfs/dbraw/zinc/03/25/95/521032595.db2.gz KZIPIOONJLCMGA-UHFFFAOYSA-N 0 0 407.421 4.681 50 30 HJEARN CCC[C@H]1SC2=NC(C)=C(C(C)=O)[C@@H](c3c(OC)ccc4ccccc43)N2C1=O ZINC000001436889 521255636 /nfs/dbraw/zinc/25/56/36/521255636.db2.gz UEYJWYRYBYSBQX-NQIIRXRSSA-N 0 0 408.523 4.866 50 30 HJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)cc4)CC3)c2c1 ZINC000044167641 521307913 /nfs/dbraw/zinc/30/79/13/521307913.db2.gz NLSKIQGLJSHYRU-UHFFFAOYSA-N 0 0 414.509 4.669 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972887 521649580 /nfs/dbraw/zinc/64/95/80/521649580.db2.gz QBCQBPCDJNBMAQ-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN COCCn1c(C)cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)N2)c1C ZINC000009386478 522061471 /nfs/dbraw/zinc/06/14/71/522061471.db2.gz NORBVZCHLYZVKM-UHFFFAOYSA-N 0 0 421.522 4.598 50 30 HJEARN COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)n(C)c3ccccc31)=C2 ZINC000049543519 523023714 /nfs/dbraw/zinc/02/37/14/523023714.db2.gz PGMWBXJRIWJMLT-UHFFFAOYSA-N 0 0 418.537 4.994 50 30 biogenic HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccccc2)c1C ZINC000032971747 523638945 /nfs/dbraw/zinc/63/89/45/523638945.db2.gz ZBROQYFFQITVOI-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2ccccc2C)c1C ZINC000032971871 523639142 /nfs/dbraw/zinc/63/91/42/523639142.db2.gz FGYWTLUPQXYBIG-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c1 ZINC000033321199 524136039 /nfs/dbraw/zinc/13/60/39/524136039.db2.gz VXRPLCXGPRAOMD-OYHNWAKOSA-N 0 0 402.450 4.655 50 30 HJEARN Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3cc(Cl)ccc32)cc1 ZINC000035126652 524433106 /nfs/dbraw/zinc/43/31/06/524433106.db2.gz JAZAQFKPBXSSBB-OPSAWKISSA-N 0 0 421.880 4.648 50 30 HJEARN COc1ccc(OC)c([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)c1 ZINC000015830282 524901465 /nfs/dbraw/zinc/90/14/65/524901465.db2.gz CFYSMNWWSLCZMQ-HSZRJFAPSA-N 0 0 415.493 4.762 50 30 HJEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019315093 525385119 /nfs/dbraw/zinc/38/51/19/525385119.db2.gz OVYYPQPVRJTKII-QFIPXVFZSA-N 0 0 409.526 4.785 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1 ZINC000017090253 525396547 /nfs/dbraw/zinc/39/65/47/525396547.db2.gz DDXQAMMDPGLRNQ-PBHICJAKSA-N 0 0 415.411 4.718 50 30 HJEARN COc1ccc2[nH]c(C)c(CCNC3=C(C(C)=O)C(=O)C[C@@H](c4ccccc4)C3)c2c1 ZINC000100147572 525481860 /nfs/dbraw/zinc/48/18/60/525481860.db2.gz ZGTGTMNGUGAGNO-IBGZPJMESA-N 0 0 416.521 4.607 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCCC2)cc1 ZINC000032828674 525627992 /nfs/dbraw/zinc/62/79/92/525627992.db2.gz QGOJQFIUSJMKJW-NRFANRHFSA-N 0 0 420.538 4.721 50 30 HJEARN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c1 ZINC000020647802 525768798 /nfs/dbraw/zinc/76/87/98/525768798.db2.gz RYHBXSKRKPKABB-UCQKPKSFSA-N 0 0 401.462 4.649 50 30 HJEARN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccccc1 ZINC000033618977 525777725 /nfs/dbraw/zinc/77/77/25/525777725.db2.gz HSPJEMYPGDPLRD-XKZIYDEJSA-N 0 0 422.397 4.537 50 30 HJEARN COc1cccc(C(=O)/C(=C\c2cnn(-c3ccc(Cl)cc3)c2)c2ncc[nH]2)c1 ZINC000222338356 525779520 /nfs/dbraw/zinc/77/95/20/525779520.db2.gz SXWSCHIREIRHTR-RGVLZGJSSA-N 0 0 404.857 4.681 50 30 HJEARN Cc1cc(-n2c(C)cc(/C=C/C(=O)c3c(C)nn4c5ccccc5n(C)c34)c2C)no1 ZINC000008343810 526070121 /nfs/dbraw/zinc/07/01/21/526070121.db2.gz KNYNZQBHNWSKDP-ZHACJKMWSA-N 0 0 413.481 4.734 50 30 HJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000017185573 526099240 /nfs/dbraw/zinc/09/92/40/526099240.db2.gz GDPXTSWQTCQFGJ-MYKKPKGFSA-N 0 0 420.498 4.655 50 30 HJEARN CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000019820687 526207511 /nfs/dbraw/zinc/20/75/11/526207511.db2.gz HYDKDBAFQVMUDF-UHFFFAOYSA-N 0 0 419.529 4.511 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C/c1ccncc1)C2=O)c1ccc(Br)cc1 ZINC000033375531 526442214 /nfs/dbraw/zinc/44/22/14/526442214.db2.gz DXFQBAJMEIVKDF-YBFXNURJSA-N 0 0 422.234 4.680 50 30 HJEARN N#CCCN(C(=O)COC(=O)c1ccc(-c2ccccc2)s1)c1ccccc1F ZINC000021463173 526450498 /nfs/dbraw/zinc/45/04/98/526450498.db2.gz RMJSLHWHTQURAI-UHFFFAOYSA-N 0 0 408.454 4.658 50 30 HJEARN N#Cc1ccc(OC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1 ZINC000007976221 526669442 /nfs/dbraw/zinc/66/94/42/526669442.db2.gz ZSRFRWKVDKYYAK-UHFFFAOYSA-N 0 0 408.523 4.566 50 30 HJEARN N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(NNc2ccccc2)=C1N=Nc1ccccc1 ZINC000025585502 526840276 /nfs/dbraw/zinc/84/02/76/526840276.db2.gz BERDHKJUWJQQLE-XSCYCLIQSA-N 0 0 414.425 4.580 50 30 HJEARN O=C1C(c2ccccc2)=C(c2ccccc2)[C@](O)(c2ccccc2)[C@@]1(O)c1ccccc1 ZINC000000622790 526959291 /nfs/dbraw/zinc/95/92/91/526959291.db2.gz IZDJLZPCQXXPOV-FQLXRVMXSA-N 0 0 418.492 4.956 50 30 HJEARN O=C1CCCC2=Nc3nc(-c4cccnc4)nn3[C@H](c3ccc(Cl)cc3Cl)C12 ZINC000000944335 526966518 /nfs/dbraw/zinc/96/65/18/526966518.db2.gz JMYCKWKHRGOOJO-GOSISDBHSA-N 0 0 412.280 4.669 50 30 HJEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3ccc(Cl)cc3Cl)C12 ZINC000009484312 527032761 /nfs/dbraw/zinc/03/27/61/527032761.db2.gz JZGRSAPJZIHJLT-MGNBDDOMSA-N 0 0 401.253 4.594 50 30 HJEARN O=C1Nc2ccc(F)cc2/C1=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000015015391 527089076 /nfs/dbraw/zinc/08/90/76/527089076.db2.gz QCWYHWFOGKQAHG-AAYSBBCGSA-N 0 0 415.449 4.957 50 30 HJEARN O=c1c2ccccc2nc(NN=Cc2c(O)ccc3ccccc32)n1-c1ccccc1 ZINC000039942760 527464888 /nfs/dbraw/zinc/46/48/88/527464888.db2.gz TVDAPVIEUQOHCM-QQXSKIMKSA-N 0 0 406.445 4.691 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000000651890 557038956 /nfs/dbraw/zinc/03/89/56/557038956.db2.gz UZQIXMUIIIBAHI-YADARESESA-N 0 0 417.505 4.620 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)s1 ZINC000000815805 557090196 /nfs/dbraw/zinc/09/01/96/557090196.db2.gz NMAUEYBZZXNBQO-HJPURHCSSA-N 0 0 423.534 4.600 50 30 HJEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000000970927 557127603 /nfs/dbraw/zinc/12/76/03/557127603.db2.gz FHRXWTUIXFWKKQ-DEOSSOPVSA-N 0 0 414.505 4.955 50 30 HJEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000001050984 557159783 /nfs/dbraw/zinc/15/97/83/557159783.db2.gz QNQVCTTWQMACNC-KHUIZHDGSA-N 0 0 401.491 4.852 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3cccnc3)C2)cc1 ZINC000001070666 557169425 /nfs/dbraw/zinc/16/94/25/557169425.db2.gz YIPLQGRABSGGMO-BVZFJXPGSA-N 0 0 422.488 4.856 50 30 HJEARN CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OCC ZINC000001120389 557190511 /nfs/dbraw/zinc/19/05/11/557190511.db2.gz WTARAFUHSAREKC-XFFZJAGNSA-N 0 0 402.335 4.580 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(F)ccc1F ZINC000001148935 557209716 /nfs/dbraw/zinc/20/97/16/557209716.db2.gz JQPKVNIPHZZXAQ-ODXCJYRJSA-N 0 0 415.461 4.561 50 30 HJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccs2)cc1 ZINC000001155398 557213528 /nfs/dbraw/zinc/21/35/28/557213528.db2.gz WPTQICJPHQLQEJ-HXUWFJFHSA-N 0 0 420.490 4.713 50 30 HJEARN CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000001156870 557214734 /nfs/dbraw/zinc/21/47/34/557214734.db2.gz VQHRNLHOXNOFDG-UHFFFAOYSA-N 0 0 417.299 4.976 50 30 HJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001295354 557253817 /nfs/dbraw/zinc/25/38/17/557253817.db2.gz RFEPXJNMYOFJJK-XMMPIXPASA-N 0 0 420.509 4.954 50 30 biogenic HJEARN CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 ZINC000002741174 557375505 /nfs/dbraw/zinc/37/55/05/557375505.db2.gz IDWPNOLPUJGYAY-OAQYLSRUSA-N 0 0 417.505 4.697 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 ZINC000002757836 557380687 /nfs/dbraw/zinc/38/06/87/557380687.db2.gz KZYNZVZYCWKKFS-YADARESESA-N 0 0 417.505 4.707 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 ZINC000002757923 557380783 /nfs/dbraw/zinc/38/07/83/557380783.db2.gz PLMPOXTZTXYWJL-LJQANCHMSA-N 0 0 405.947 4.604 50 30 HJEARN O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O ZINC000002998310 557439109 /nfs/dbraw/zinc/43/91/09/557439109.db2.gz KRZGAZYYIQGGBD-UHFFFAOYSA-N 0 0 411.273 4.943 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)cc2)C1=O ZINC000004478223 557557961 /nfs/dbraw/zinc/55/79/61/557557961.db2.gz FCCFVZOJKZKLNB-BOPFTXTBSA-N 0 0 415.898 4.892 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2Cl)c1 ZINC000004648986 557575151 /nfs/dbraw/zinc/57/51/51/557575151.db2.gz QIJLZZQHRUVWOT-NRFANRHFSA-N 0 0 407.901 4.650 50 30 HJEARN CN(C)c1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCCO4)cc1 ZINC000004794492 557598385 /nfs/dbraw/zinc/59/83/85/557598385.db2.gz GLNBQXUDQCMQRN-HSZRJFAPSA-N 0 0 404.510 4.724 50 30 HJEARN O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915634 557613767 /nfs/dbraw/zinc/61/37/67/557613767.db2.gz YUSPKUWTIUFCMH-WMLDXEAASA-N 0 0 403.375 4.849 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C)c1 ZINC000004997507 557623012 /nfs/dbraw/zinc/62/30/12/557623012.db2.gz CXSRLEMNJRYGPP-WZONZLPQSA-N 0 0 405.469 4.669 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005408177 557651722 /nfs/dbraw/zinc/65/17/22/557651722.db2.gz IVDYOVFMEDOIMI-IFMALSPDSA-N 0 0 405.494 4.567 50 30 HJEARN O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000005409234 557651963 /nfs/dbraw/zinc/65/19/63/557651963.db2.gz UNPXSGUEQMTXGC-IBGZPJMESA-N 0 0 408.816 4.657 50 30 HJEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005445696 557654182 /nfs/dbraw/zinc/65/41/82/557654182.db2.gz FHLLKTIIUWEEQB-NRFANRHFSA-N 0 0 403.409 4.617 50 30 HJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005562910 557662115 /nfs/dbraw/zinc/66/21/15/557662115.db2.gz DBOKZNVYUVBGNX-QFIPXVFZSA-N 0 0 415.420 4.811 50 30 HJEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006001513 557683888 /nfs/dbraw/zinc/68/38/88/557683888.db2.gz AURFPNKMHBPWOS-OAHLLOKOSA-N 0 0 415.946 4.736 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000006176967 557692875 /nfs/dbraw/zinc/69/28/75/557692875.db2.gz PQVRQPQMETZNQC-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000006176972 557692882 /nfs/dbraw/zinc/69/28/82/557692882.db2.gz PQVRQPQMETZNQC-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000006239830 557695660 /nfs/dbraw/zinc/69/56/60/557695660.db2.gz FOIYAXPTZCYJCX-SFHVURJKSA-N 0 0 409.555 4.958 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000006812943 557724367 /nfs/dbraw/zinc/72/43/67/557724367.db2.gz MPQZGSCSWNBUPQ-QFIPXVFZSA-N 0 0 407.510 4.733 50 30 HJEARN O=C(COC(=O)c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000002820196 557766888 /nfs/dbraw/zinc/76/68/88/557766888.db2.gz HSEMONHLEBDBQY-UHFFFAOYSA-N 0 0 419.274 4.889 50 30 HJEARN CCCCCCCCCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398607 557786368 /nfs/dbraw/zinc/78/63/68/557786368.db2.gz SCLLCWSSCAIRCR-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009014135 557819494 /nfs/dbraw/zinc/81/94/94/557819494.db2.gz WYVMLZQSFVHMQL-QFIPXVFZSA-N 0 0 406.526 4.911 50 30 HJEARN C[C@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@H]2c1cc(F)cc(F)c1 ZINC000009359002 557839514 /nfs/dbraw/zinc/83/95/14/557839514.db2.gz DTFOMFTZVYEQSW-BIBXISHDSA-N 0 0 424.476 4.940 50 30 HJEARN COc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009360346 557839795 /nfs/dbraw/zinc/83/97/95/557839795.db2.gz BRPZOXWHPDZOPK-NRFANRHFSA-N 0 0 416.481 4.592 50 30 HJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000019771031 558279724 /nfs/dbraw/zinc/27/97/24/558279724.db2.gz IKVKYVUZNGYZMQ-QHCPKHFHSA-N 0 0 405.469 4.580 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccn1 ZINC000019771370 558280054 /nfs/dbraw/zinc/28/00/54/558280054.db2.gz CYBCFJRGGJTLER-QMHKHESXSA-N 0 0 422.912 4.660 50 30 HJEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1OC ZINC000019832532 558292178 /nfs/dbraw/zinc/29/21/78/558292178.db2.gz UCJIQKLZPHMZRU-GGAORHGYSA-N 0 0 415.489 4.746 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019867317 558299110 /nfs/dbraw/zinc/29/91/10/558299110.db2.gz VPGAQBXHVUGVGC-ZHRRBRCNSA-N 0 0 423.534 4.767 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(SC)cc1 ZINC000020059651 558329128 /nfs/dbraw/zinc/32/91/28/558329128.db2.gz JEWWBTAFYIWENM-ZHRRBRCNSA-N 0 0 423.534 4.926 50 30 HJEARN C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 ZINC000020188317 558344401 /nfs/dbraw/zinc/34/44/01/558344401.db2.gz PLTHFMOOQZDNHY-PXLXIMEGSA-N 0 0 406.755 4.644 50 30 HJEARN COc1ccc(/C(O)=N/c2c(=O)oc3ccccc3c2NC2CCCC2)cc1OC ZINC000020258894 558352306 /nfs/dbraw/zinc/35/23/06/558352306.db2.gz WTEDOHHBEFXJIS-UHFFFAOYSA-N 0 0 408.454 4.801 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O ZINC000004385986 558483259 /nfs/dbraw/zinc/48/32/59/558483259.db2.gz BIQOJGQIBGUCGA-OAHLLOKOSA-N 0 0 400.309 4.893 50 30 HJEARN N#CCC[C@@H](C#N)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 ZINC000013108702 558514578 /nfs/dbraw/zinc/51/45/78/558514578.db2.gz UBKDDUGNTIYPLX-HNNXBMFYSA-N 0 0 420.563 4.862 50 30 HJEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 ZINC000004463659 558596794 /nfs/dbraw/zinc/59/67/94/558596794.db2.gz KWGMCSXURGFYHF-UHFFFAOYSA-N 0 0 401.466 4.748 50 30 HJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccc(F)cc2)o1 ZINC000004500317 558612429 /nfs/dbraw/zinc/61/24/29/558612429.db2.gz SUFKRMVQLSAZIF-UNOMPAQXSA-N 0 0 409.486 4.848 50 30 HJEARN CCCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CCC)n2c(CC)nnc2S1 ZINC000004518283 558642210 /nfs/dbraw/zinc/64/22/10/558642210.db2.gz MVOQGPHIBAYQQM-UHFFFAOYSA-N 0 0 418.950 4.602 50 30 HJEARN O=C(Oc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000004524578 558654288 /nfs/dbraw/zinc/65/42/88/558654288.db2.gz OBJJYOYEMPZMEZ-ZHZULCJRSA-N 0 0 403.821 4.904 50 30 HJEARN CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Br)c3)S2)cc1 ZINC000016161381 558774641 /nfs/dbraw/zinc/77/46/41/558774641.db2.gz JGVLYVNLHQYKHB-YBEGLDIGSA-N 0 0 403.301 4.609 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016741464 558803778 /nfs/dbraw/zinc/80/37/78/558803778.db2.gz HMGIZABZAKADMW-JOCHJYFZSA-N 0 0 421.493 4.638 50 30 HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016807404 558807651 /nfs/dbraw/zinc/80/76/51/558807651.db2.gz NMTAUSHAMAUDCS-CXAGYDPISA-N 0 0 409.555 4.861 50 30 HJEARN N#C[C@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000017195721 558825405 /nfs/dbraw/zinc/82/54/05/558825405.db2.gz BSQOMEZZGAUHCQ-GFCCVEGCSA-N 0 0 420.252 4.887 50 30 HJEARN COc1ccccc1NC(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 ZINC000018008930 558829500 /nfs/dbraw/zinc/82/95/00/558829500.db2.gz VMDPGANFCLTPIQ-UHFFFAOYSA-N 0 0 414.914 4.905 50 30 HJEARN CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000013654214 558851029 /nfs/dbraw/zinc/85/10/29/558851029.db2.gz FIJYGDPQNRGVSV-LSCVHKIXSA-N 0 0 414.841 4.774 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c(OC)c1 ZINC000013654337 558851118 /nfs/dbraw/zinc/85/11/18/558851118.db2.gz XVNJBHAHCONFDC-OZQRMPCGSA-N 0 0 423.509 4.504 50 30 HJEARN COc1ccc(OC)c(/C=C2/Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1 ZINC000068738135 558864774 /nfs/dbraw/zinc/86/47/74/558864774.db2.gz WBZAOIUGBHVPQP-WSDLNYQXSA-N 0 0 420.392 4.678 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1OC ZINC000013786494 558869440 /nfs/dbraw/zinc/86/94/40/558869440.db2.gz GFHUBBQHSAXGDO-WQRHYEAKSA-N 0 0 408.431 4.601 50 30 HJEARN C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@H]2OCC[C@@H]21 ZINC000004623796 558887603 /nfs/dbraw/zinc/88/76/03/558887603.db2.gz IYHJIZMFIDTGES-QXAKKESOSA-N 0 0 416.262 4.581 50 30 HJEARN COc1cc(OC)cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c1 ZINC000004684655 558895093 /nfs/dbraw/zinc/89/50/93/558895093.db2.gz PKTAWXAYXFYOBC-JOCHJYFZSA-N 0 0 403.482 4.712 50 30 HJEARN COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C#N)c4)cc3)sc2c1 ZINC000033169231 558897876 /nfs/dbraw/zinc/89/78/76/558897876.db2.gz ZKWJEPLQRJULAG-UHFFFAOYSA-N 0 0 421.503 4.644 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019624856 558947095 /nfs/dbraw/zinc/94/70/95/558947095.db2.gz AIDRRIXPFHDLJX-YKSBVNFPSA-N 0 0 416.521 4.642 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)c(F)c1 ZINC000097104989 558993895 /nfs/dbraw/zinc/99/38/95/558993895.db2.gz KBEUVHCLKVLHMO-DYESRHJHSA-N 0 0 402.849 4.807 50 30 HJEARN CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 ZINC000004740382 559043307 /nfs/dbraw/zinc/04/33/07/559043307.db2.gz CZLDHTOXTGDBIO-RJGFPMBASA-N 0 0 406.482 4.610 50 30 HJEARN C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000004811659 559069325 /nfs/dbraw/zinc/06/93/25/559069325.db2.gz BBKUJYSMWXKBEP-AWEZNQCLSA-N 0 0 420.600 4.594 50 30 HJEARN CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100023924 559128596 /nfs/dbraw/zinc/12/85/96/559128596.db2.gz LFMZSQGESVNRLL-UHFFFAOYSA-N 0 0 412.092 4.950 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000100616559 559136936 /nfs/dbraw/zinc/13/69/36/559136936.db2.gz VPGAQBXHVUGVGC-KSFYIVLOSA-N 0 0 423.534 4.767 50 30 HJEARN Cc1ccc(C)c(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000100822319 559141197 /nfs/dbraw/zinc/14/11/97/559141197.db2.gz OWBICSMKLQSPCR-CLCOLTQESA-N 0 0 422.531 4.735 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)s1 ZINC000101315655 559145937 /nfs/dbraw/zinc/14/59/37/559145937.db2.gz SKAPESQAESKZGL-KAWXRDEMSA-N 0 0 402.903 4.632 50 30 HJEARN CCCC(=O)C1=C(NCCc2ccc(OCC)c(OCC)c2)CC(C)(C)CC1=O ZINC000100140332 559163765 /nfs/dbraw/zinc/16/37/65/559163765.db2.gz JMFOEFOEZDQWSB-UHFFFAOYSA-N 0 0 401.547 4.629 50 30 HJEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000004836754 559166203 /nfs/dbraw/zinc/16/62/03/559166203.db2.gz FUGAAHWPMNYICK-LJQANCHMSA-N 0 0 409.578 4.950 50 30 HJEARN CCN(CC)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Br)cc1 ZINC000004837085 559166233 /nfs/dbraw/zinc/16/62/33/559166233.db2.gz DOESAVVXNYUXFG-QGOAFFKASA-N 0 0 403.276 4.923 50 30 HJEARN CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000014606302 559170699 /nfs/dbraw/zinc/17/06/99/559170699.db2.gz HVSWZGGFPDZSQG-DEOSSOPVSA-N 0 0 421.541 4.668 50 30 HJEARN CC/C(C)=N/Nc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 ZINC000004843966 559178013 /nfs/dbraw/zinc/17/80/13/559178013.db2.gz OMBDNVYXTVTKSD-ZVHZXABRSA-N 0 0 410.543 4.805 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)CC1=O ZINC000004910301 559202095 /nfs/dbraw/zinc/20/20/95/559202095.db2.gz FWLAUKBKRRJIQX-IBGZPJMESA-N 0 0 417.553 4.915 50 30 HJEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000005025184 559230111 /nfs/dbraw/zinc/23/01/11/559230111.db2.gz QTQZDKBWESGGBV-GBESFXJTSA-N 0 0 408.546 4.843 50 30 HJEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000005086276 559243030 /nfs/dbraw/zinc/24/30/30/559243030.db2.gz STBHQAWDISKHEI-SCTDSRPQSA-N 0 0 408.546 4.699 50 30 HJEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000005129364 559249153 /nfs/dbraw/zinc/24/91/53/559249153.db2.gz GZMCTBGGABNBNJ-UBFVSLLYSA-N 0 0 401.469 4.971 50 30 HJEARN C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C#N)CCCC5)no3)ccc2O1 ZINC000011914777 559267590 /nfs/dbraw/zinc/26/75/90/559267590.db2.gz ZRFPTQSWEYXVAA-GFCCVEGCSA-N 0 0 405.479 4.729 50 30 HJEARN Cc1ccccc1C(=O)On1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O ZINC000005199995 559292846 /nfs/dbraw/zinc/29/28/46/559292846.db2.gz YDVBYIYPTLVXJB-UHFFFAOYSA-N 0 0 412.489 4.938 50 30 HJEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc32)nc2sc(C)c(C)c2c1=O ZINC000005212652 560542587 /nfs/dbraw/zinc/54/25/87/560542587.db2.gz CVHXWABYORFESV-UHFFFAOYSA-N 0 0 409.536 4.717 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)s2)cc1 ZINC000003418024 560594357 /nfs/dbraw/zinc/59/43/57/560594357.db2.gz SOKXHLWAHPWXEV-UHFFFAOYSA-N 0 0 420.441 4.973 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(O)cc1)c1ccccc1 ZINC000005483837 560596646 /nfs/dbraw/zinc/59/66/46/560596646.db2.gz ICRYQOWVBKCLMQ-HXUWFJFHSA-N 0 0 405.837 4.829 50 30 HJEARN CCOc1ccc(OCc2nnc(SCC#N)n2-c2ccc(Cl)cc2)cc1 ZINC000004254354 560603565 /nfs/dbraw/zinc/60/35/65/560603565.db2.gz YBDJNQYOURTVEW-UHFFFAOYSA-N 0 0 400.891 4.514 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)NC(=O)N1 ZINC000005517298 560604600 /nfs/dbraw/zinc/60/46/00/560604600.db2.gz FSTWDKBRNBVRNM-MRXNPFEDSA-N 0 0 405.679 4.613 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccccc1 ZINC000004286118 560604775 /nfs/dbraw/zinc/60/47/75/560604775.db2.gz FBONYXFAORNHKU-UHFFFAOYSA-N 0 0 414.328 4.869 50 30 HJEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 ZINC000006591544 560631832 /nfs/dbraw/zinc/63/18/32/560631832.db2.gz YPKKMIMLACTETM-NYYWCZLTSA-N 0 0 403.931 4.657 50 30 HJEARN C=CCn1c(C)nnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 ZINC000017655118 560721902 /nfs/dbraw/zinc/72/19/02/560721902.db2.gz VODCIIJAPKYDSG-LJQANCHMSA-N 0 0 422.579 4.745 50 30 HJEARN COc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn32)c(Cl)cc1O ZINC000017993824 560733600 /nfs/dbraw/zinc/73/36/00/560733600.db2.gz JBPJQHYZRVRIEB-WYMPLXKRSA-N 0 0 423.856 4.834 50 30 HJEARN CCc1ccc(N=Nc2c(=O)n(-c3ccccc3C)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000018192728 560782129 /nfs/dbraw/zinc/78/21/29/560782129.db2.gz BPGCSJDQWDXJQT-SOYKGTTHSA-N 0 0 412.493 4.785 50 30 HJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccccc3C(F)(F)F)C12 ZINC000018197608 560782722 /nfs/dbraw/zinc/78/27/22/560782722.db2.gz AMRSJLCOLTVGRR-ADLMAVQZSA-N 0 0 416.428 4.774 50 30 HJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(C(F)(F)F)cc3)C12 ZINC000018200325 560782956 /nfs/dbraw/zinc/78/29/56/560782956.db2.gz PZBNMQIIRYNZPM-KZULUSFZSA-N 0 0 416.428 4.774 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2Cl)cc1 ZINC000102507757 560812843 /nfs/dbraw/zinc/81/28/43/560812843.db2.gz FLJYAFNKUGPIJR-NHFXJNLRSA-N 0 0 407.853 4.863 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000102597500 560817653 /nfs/dbraw/zinc/81/76/53/560817653.db2.gz JPRUFKDVJSQUHR-MOBKVPTQSA-N 0 0 417.436 4.769 50 30 HJEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)Nc1ccc(C)cc1C ZINC000102800682 560828565 /nfs/dbraw/zinc/82/85/65/560828565.db2.gz YPYOOOFSYDNIRG-UHFFFAOYSA-N 0 0 417.575 4.657 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802587 560828916 /nfs/dbraw/zinc/82/89/16/560828916.db2.gz WFPUONNYJFGTTG-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000102860697 560831676 /nfs/dbraw/zinc/83/16/76/560831676.db2.gz DEZVYFGFIPKGLC-SELCWUDQSA-N 0 0 408.454 4.525 50 30 HJEARN CCCCCCCCC(=O)N(CCC)CC(=O)N(Cc1ccco1)C[C@H]1CCCO1 ZINC000103146143 560838986 /nfs/dbraw/zinc/83/89/86/560838986.db2.gz UNIAFISDHQMPCS-JOCHJYFZSA-N 0 0 420.594 4.776 50 30 HJEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000104407266 560851221 /nfs/dbraw/zinc/85/12/21/560851221.db2.gz DVHCJXPBUWTMRM-QFIPXVFZSA-N 0 0 408.448 4.880 50 30 HJEARN CC(C)CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 ZINC000044973574 560898329 /nfs/dbraw/zinc/89/83/29/560898329.db2.gz WOUCJRISLOXHGX-KRWDZBQOSA-N 0 0 423.586 4.793 50 30 HJEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)c(F)c1)NCc1ccccn1 ZINC000046125281 568428453 /nfs/dbraw/zinc/42/84/53/568428453.db2.gz ODGINXLFMAOAGC-UHFFFAOYSA-N 0 0 414.843 4.720 50 30 HJEARN CC(C)c1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2cccnc2)cc1 ZINC000046127714 568428931 /nfs/dbraw/zinc/42/89/31/568428931.db2.gz YXVMEWXFYSTURM-UHFFFAOYSA-N 0 0 415.541 4.669 50 30 HJEARN O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000005767434 568454921 /nfs/dbraw/zinc/45/49/21/568454921.db2.gz PAVLBQFFZCLOJY-UHFFFAOYSA-N 0 0 403.261 4.927 50 30 HJEARN CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(Cl)cc3Cl)[C@@]21C#N ZINC000217687136 568473531 /nfs/dbraw/zinc/47/35/31/568473531.db2.gz OVSGKQRQAHUQGO-BPUTZDHNSA-N 0 0 411.383 4.641 50 30 HJEARN Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)nn21 ZINC000000829539 568498046 /nfs/dbraw/zinc/49/80/46/568498046.db2.gz DJHUEZXSJPSQFL-UHFFFAOYSA-N 0 0 413.506 4.769 50 30 HJEARN C=CCOc1c(I)cc(CNc2ccccc2)cc1OCC ZINC000002842074 568508372 /nfs/dbraw/zinc/50/83/72/568508372.db2.gz SFWQKTWXBAMOJM-UHFFFAOYSA-N 0 0 409.267 4.867 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1 ZINC000002883751 568509324 /nfs/dbraw/zinc/50/93/24/568509324.db2.gz BAAFWGCJCBFDRW-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1O ZINC000002852857 568510060 /nfs/dbraw/zinc/51/00/60/568510060.db2.gz JJDNIFDLPJKOER-UHFFFAOYSA-N 0 0 402.317 4.892 50 30 HJEARN N#Cc1ccccc1S(=O)(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000024989880 568711270 /nfs/dbraw/zinc/71/12/70/568711270.db2.gz HEQTVBHKBJGHJJ-UHFFFAOYSA-N 0 0 420.368 4.532 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@@H]1CCCCN21 ZINC000229559690 568714543 /nfs/dbraw/zinc/71/45/43/568714543.db2.gz IDMGGRDKWDCZOA-REWPJTCUSA-N 0 0 402.523 4.550 50 30 HJEARN CC(C)CSc1nc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2s1 ZINC000096363682 568739492 /nfs/dbraw/zinc/73/94/92/568739492.db2.gz JADDJOXFFFEGPF-UHFFFAOYSA-N 0 0 403.554 4.717 50 30 HJEARN CCOC(=O)c1sc2nc(C)cc(COC)c2c1/N=C/c1ccccc1[N+](=O)[O-] ZINC000001070452 568765379 /nfs/dbraw/zinc/76/53/79/568765379.db2.gz LPNPSXFYYCJHNJ-UFFVCSGVSA-N 0 0 413.455 4.587 50 30 HJEARN C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4c3cccc4Cl)c(=O)oc21 ZINC000001080867 568767824 /nfs/dbraw/zinc/76/78/24/568767824.db2.gz JWNNDIOKQWTVGF-UHFFFAOYSA-N 0 0 420.896 4.937 50 30 HJEARN N#Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc32)cc1 ZINC000002628948 568790237 /nfs/dbraw/zinc/79/02/37/568790237.db2.gz ICMHEVYYCPEUGK-UHFFFAOYSA-N 0 0 413.458 4.630 50 30 HJEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)s1 ZINC000002857077 568813270 /nfs/dbraw/zinc/81/32/70/568813270.db2.gz NMQJUNWPLCMHBD-NSHDSACASA-N 0 0 406.602 4.662 50 30 HJEARN C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@@H]1C ZINC000005839492 568825522 /nfs/dbraw/zinc/82/55/22/568825522.db2.gz ZVVSEKTTYINHBV-HLIPFELVSA-N 0 0 422.550 4.807 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 ZINC000005896722 568828603 /nfs/dbraw/zinc/82/86/03/568828603.db2.gz HTHKQRUDKIIHFG-UHFFFAOYSA-N 0 0 403.507 4.977 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 ZINC000005959361 568832407 /nfs/dbraw/zinc/83/24/07/568832407.db2.gz HIJYFQJOXRQWKR-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN CN(C)C=NC(=O)[C@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000003133321 568857565 /nfs/dbraw/zinc/85/75/65/568857565.db2.gz VIEXPEQJLZCPJZ-SYOQMXFQSA-N 0 0 404.897 4.819 50 30 HJEARN O=C1C[C@@H](Nc2ccc(Br)cc2)C=C1Nc1ccc(Br)cc1 ZINC000003199683 568861173 /nfs/dbraw/zinc/86/11/73/568861173.db2.gz VOXWBVDWSPYGKT-HNNXBMFYSA-N 0 0 422.120 4.961 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccc2ccccc2c1 ZINC000003237674 568865715 /nfs/dbraw/zinc/86/57/15/568865715.db2.gz PXNOAJLJEBGFBC-UHFFFAOYSA-N 0 0 410.882 4.639 50 30 HJEARN CCCCCCCCNC=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C(F)(F)F ZINC000003663476 568866994 /nfs/dbraw/zinc/86/69/94/568866994.db2.gz QIZUTEHWFXLIEC-DTQAZKPQSA-N 0 0 412.412 4.694 50 30 HJEARN N#CCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 ZINC000003272597 568870532 /nfs/dbraw/zinc/87/05/32/568870532.db2.gz OHMUOZVLHKJZGX-UHFFFAOYSA-N 0 0 409.565 4.844 50 30 HJEARN Cc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1C ZINC000057999384 568873584 /nfs/dbraw/zinc/87/35/84/568873584.db2.gz MATGCBPXGHDKRM-JQBIEYAESA-N 0 0 415.946 4.855 50 30 HJEARN N#Cc1ccc(NC(=O)N2CCC(c3nc(-c4ccc(F)c(F)c4)c[nH]3)CC2)cc1 ZINC000058014702 568875963 /nfs/dbraw/zinc/87/59/63/568875963.db2.gz BTEVQSQESVKICK-UHFFFAOYSA-N 0 0 407.424 4.638 50 30 HJEARN N#CCCN(C(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)c1ccccc1 ZINC000003310582 568878367 /nfs/dbraw/zinc/87/83/67/568878367.db2.gz SOOQGZMHJAEUNQ-UHFFFAOYSA-N 0 0 424.456 4.786 50 30 HJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000003357189 568886914 /nfs/dbraw/zinc/88/69/14/568886914.db2.gz VRMVUYMSAVILJY-UHFFFAOYSA-N 0 0 405.306 4.864 50 30 HJEARN Cc1nc2ccccc2c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1 ZINC000003390112 568893991 /nfs/dbraw/zinc/89/39/91/568893991.db2.gz XNGNVNYKZYQJEB-UHFFFAOYSA-N 0 0 408.552 4.871 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)SC1=Nc1ccc(Cl)cc1 ZINC000254841910 568896393 /nfs/dbraw/zinc/89/63/93/568896393.db2.gz YCNFHXGDWBFPRC-KRWDZBQOSA-N 0 0 417.893 4.625 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1 ZINC000003400818 568896463 /nfs/dbraw/zinc/89/64/63/568896463.db2.gz URMNJZRQOSKABN-KRWDZBQOSA-N 0 0 421.570 4.625 50 30 HJEARN N#Cc1cc(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)ccc1Cl ZINC000058550574 568925000 /nfs/dbraw/zinc/92/50/00/568925000.db2.gz XQINAONUULEMGV-UHFFFAOYSA-N 0 0 405.870 4.773 50 30 HJEARN C=CCSc1nnc(NC(=O)C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)s1 ZINC000012739294 568926665 /nfs/dbraw/zinc/92/66/65/568926665.db2.gz OCAMVLNNUVTFIX-SFHVURJKSA-N 0 0 421.551 4.762 50 30 HJEARN COc1ccnc(-n2cccc2/C=N/OCc2c(Cl)cccc2Cl)c1C#N ZINC000004024997 568933925 /nfs/dbraw/zinc/93/39/25/568933925.db2.gz VLMVTHNASXDMJK-BHGWPJFGSA-N 0 0 401.253 4.610 50 30 HJEARN O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000004070541 568937708 /nfs/dbraw/zinc/93/77/08/568937708.db2.gz BCMDGXDRJCDIAR-JWQCQUIFSA-N 0 0 420.436 4.889 50 30 HJEARN CC(C)(C)OC(=O)NCC#Cc1ccc(Cl)cc1C(=O)c1c(F)cccc1F ZINC000067175735 568941691 /nfs/dbraw/zinc/94/16/91/568941691.db2.gz VBIKFPDZZFBFHR-UHFFFAOYSA-N 0 0 405.828 4.725 50 30 HJEARN Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(C#Cc3ccccc3)c2)CC1 ZINC000012764447 568947444 /nfs/dbraw/zinc/94/74/44/568947444.db2.gz LZFKAGBAANBOJP-UHFFFAOYSA-N 0 0 422.528 4.886 50 30 HJEARN COc1ccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000004279049 568958409 /nfs/dbraw/zinc/95/84/09/568958409.db2.gz BOPLVNSXAWYTRP-LHHJGKSTSA-N 0 0 406.409 4.958 50 30 HJEARN COc1cccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)c1 ZINC000004279839 568958480 /nfs/dbraw/zinc/95/84/80/568958480.db2.gz QUSALJBTUQAJLG-HXUWFJFHSA-N 0 0 406.873 4.629 50 30 HJEARN CCN(CC)C(=O)c1c(C)nc(SCc2c(C)noc2C)c(C#N)c1-c1ccco1 ZINC000012784730 568959593 /nfs/dbraw/zinc/95/95/93/568959593.db2.gz BPIPSIDXMZGYNN-UHFFFAOYSA-N 0 0 424.526 4.901 50 30 HJEARN CC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000004320306 568962905 /nfs/dbraw/zinc/96/29/05/568962905.db2.gz RJEGBVIVRBASCU-KPKJPENVSA-N 0 0 407.495 4.868 50 30 HJEARN O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccc2ccccc21 ZINC000004704606 568963812 /nfs/dbraw/zinc/96/38/12/568963812.db2.gz CJYSELNKWSUAPH-UHFFFAOYSA-N 0 0 400.459 4.842 50 30 HJEARN C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000005613109 568965574 /nfs/dbraw/zinc/96/55/74/568965574.db2.gz QDKZNDCDLSVHDW-SFQUDFHCSA-N 0 0 409.561 4.988 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2 ZINC000005885475 568965947 /nfs/dbraw/zinc/96/59/47/568965947.db2.gz GELHLOAJRWYNPD-OAQYLSRUSA-N 0 0 404.495 4.569 50 30 HJEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n1 ZINC000008133198 568976240 /nfs/dbraw/zinc/97/62/40/568976240.db2.gz KGKLEEBYGKZWJA-UHFFFAOYSA-N 0 0 409.511 4.733 50 30 HJEARN COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1cccc(C#N)c1 ZINC000008135565 568976982 /nfs/dbraw/zinc/97/69/82/568976982.db2.gz IILFFQNIHPXPBR-UHFFFAOYSA-N 0 0 408.461 4.731 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000009260831 568986261 /nfs/dbraw/zinc/98/62/61/568986261.db2.gz DKOGSIZCTXWAMX-YBFXNURJSA-N 0 0 421.547 4.576 50 30 HJEARN C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccc(Cl)cc1 ZINC000006071351 568992369 /nfs/dbraw/zinc/99/23/69/568992369.db2.gz YZWPPYKLONYBFZ-UHFFFAOYSA-N 0 0 400.935 4.715 50 30 HJEARN C=CCn1c(SCc2csc(-c3cccc(OC)c3)n2)nnc1-c1ccncc1 ZINC000014185458 569002137 /nfs/dbraw/zinc/00/21/37/569002137.db2.gz BMFWTYJABXQDCY-UHFFFAOYSA-N 0 0 421.551 4.951 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008426571 569002165 /nfs/dbraw/zinc/00/21/65/569002165.db2.gz UFEZEBDVNPLXFZ-GOSISDBHSA-N 0 0 420.292 4.608 50 30 HJEARN C=CCn1c(SCC(=O)c2ccccc2Cl)nc2sc(C)c(C)c2c1=O ZINC000006111325 569004735 /nfs/dbraw/zinc/00/47/35/569004735.db2.gz LABXRDOHQKAOCQ-UHFFFAOYSA-N 0 0 404.944 4.889 50 30 HJEARN COc1ccc(C=NN2C(=S)N=NC2c2cccc(Cl)c2)cc1Br ZINC000016975520 569005117 /nfs/dbraw/zinc/00/51/17/569005117.db2.gz ZKXUELBSNFBGMG-DJKKODMXSA-N 0 0 423.723 4.541 50 30 HJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 ZINC000016736226 569005452 /nfs/dbraw/zinc/00/54/52/569005452.db2.gz GPWFZXNRNAFGJY-QHCPKHFHSA-N 0 0 424.456 4.811 50 30 HJEARN C=CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC=C)nc3O2)c1 ZINC000002094668 569006907 /nfs/dbraw/zinc/00/69/07/569006907.db2.gz VWHALSWIPMVABZ-HXUWFJFHSA-N 0 0 404.495 4.885 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccccc1OC ZINC000002241271 569007098 /nfs/dbraw/zinc/00/70/98/569007098.db2.gz PVJNXYQBNNLZQD-UHFFFAOYSA-N 0 0 422.554 4.741 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(F)cc1 ZINC000002343030 569007246 /nfs/dbraw/zinc/00/72/46/569007246.db2.gz XXZBQQVDEMFBSF-UHFFFAOYSA-N 0 0 420.872 4.794 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000002446323 569007397 /nfs/dbraw/zinc/00/73/97/569007397.db2.gz IBGMOVFQDSDIAO-UHFFFAOYSA-N 0 0 422.554 4.699 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2sc(C)c(C)c2c1=O ZINC000002403405 569007411 /nfs/dbraw/zinc/00/74/11/569007411.db2.gz FJWQQWUOXUKVGV-UHFFFAOYSA-N 0 0 413.568 4.554 50 30 HJEARN O=C(CCC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F ZINC000101019910 569013142 /nfs/dbraw/zinc/01/31/42/569013142.db2.gz LKTGGQUBMLYPSK-UHFFFAOYSA-N 0 0 418.186 4.923 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000006187893 569029671 /nfs/dbraw/zinc/02/96/71/569029671.db2.gz CRJDZPPDQNSEDH-NRFANRHFSA-N 0 0 414.417 4.686 50 30 HJEARN Cc1nc2ccccc2n1CCNC(=O)c1ccccc1Sc1ccccc1C#N ZINC000026192369 569030475 /nfs/dbraw/zinc/03/04/75/569030475.db2.gz DSPYUHVGWMYWSA-UHFFFAOYSA-N 0 0 412.518 4.798 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Oc1ccccc1 ZINC000006351649 569045113 /nfs/dbraw/zinc/04/51/13/569045113.db2.gz VTCMJHWZIXPFNH-UHFFFAOYSA-N 0 0 406.825 4.799 50 30 HJEARN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000006364479 569046008 /nfs/dbraw/zinc/04/60/08/569046008.db2.gz YWOIZGQOZXFASF-HXUWFJFHSA-N 0 0 412.917 4.640 50 30 HJEARN COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4sc(C)nc4c3)nc2c1 ZINC000006444299 569052608 /nfs/dbraw/zinc/05/26/08/569052608.db2.gz WMLVFOJKZKPSIC-UHFFFAOYSA-N 0 0 420.519 4.764 50 30 HJEARN O=C(Nc1sc(N=NCc2cccc(O)c2)nc1-c1cccs1)c1ccco1 ZINC000006471660 569058053 /nfs/dbraw/zinc/05/80/53/569058053.db2.gz OURPPZBYWVABSX-RGVLZGJSSA-N 0 0 410.480 4.869 50 30 HJEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(F)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000006476069 569058452 /nfs/dbraw/zinc/05/84/52/569058452.db2.gz QLXNEHLZCSXZQT-IBGZPJMESA-N 0 0 409.420 4.882 50 30 HJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2c1 ZINC000064473976 569063583 /nfs/dbraw/zinc/06/35/83/569063583.db2.gz CYLXOGGOKBMZJH-UHFFFAOYSA-N 0 0 412.537 4.510 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)cc4C)CC3)c2c1 ZINC000064473927 569063585 /nfs/dbraw/zinc/06/35/85/569063585.db2.gz YGBSUJQRJJRGJI-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)c1 ZINC000006720270 569098184 /nfs/dbraw/zinc/09/81/84/569098184.db2.gz TWGAKKNORKYTDT-JOCHJYFZSA-N 0 0 401.510 4.633 50 30 HJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1 ZINC000006728430 569102331 /nfs/dbraw/zinc/10/23/31/569102331.db2.gz NQKPCODMCRXFKN-FQEVSTJZSA-N 0 0 413.901 4.973 50 30 HJEARN Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000064874077 569114147 /nfs/dbraw/zinc/11/41/47/569114147.db2.gz SDPYKFDZWNBQOT-JOCHJYFZSA-N 0 0 416.456 4.605 50 30 HJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000006783444 569120693 /nfs/dbraw/zinc/12/06/93/569120693.db2.gz IHOQVLWJHQMHPZ-QFIPXVFZSA-N 0 0 414.461 4.653 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000006813227 569136854 /nfs/dbraw/zinc/13/68/54/569136854.db2.gz STSYEDYMUVWGNM-KRWDZBQOSA-N 0 0 410.520 4.913 50 30 HJEARN N#CCOc1ccc(Br)cc1C=NNc1ccc(Br)cc1 ZINC000006829104 569142502 /nfs/dbraw/zinc/14/25/02/569142502.db2.gz MDNKKNOMNVDEHP-VXLYETTFSA-N 0 0 409.081 4.560 50 30 HJEARN N#Cc1cccc(NC(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000006831548 569147697 /nfs/dbraw/zinc/14/76/97/569147697.db2.gz JWNRWHLDJLTFSB-UHFFFAOYSA-N 0 0 400.438 4.763 50 30 HJEARN N#Cc1ccc(C(=O)NCc2ccc(-c3nc(-c4ccc(F)cc4)no3)s2)c(F)c1 ZINC000065195992 569194448 /nfs/dbraw/zinc/19/44/48/569194448.db2.gz OTVVZRDAGKODSB-UHFFFAOYSA-N 0 0 422.416 4.545 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c1C ZINC000007137310 569225614 /nfs/dbraw/zinc/22/56/14/569225614.db2.gz STPGJVYYSVDBPK-OAHLLOKOSA-N 0 0 415.490 4.928 50 30 HJEARN N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)CN1CCc2ccccc21 ZINC000065453177 569230424 /nfs/dbraw/zinc/23/04/24/569230424.db2.gz QBTJPRVADJCDJX-UHFFFAOYSA-N 0 0 405.445 4.712 50 30 HJEARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007597609 569287770 /nfs/dbraw/zinc/28/77/70/569287770.db2.gz XHUHYDLSMASGAQ-HNNXBMFYSA-N 0 0 417.421 4.548 50 30 HJEARN C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000002544633 569288407 /nfs/dbraw/zinc/28/84/07/569288407.db2.gz FEBFOHWDQDMGBR-UHFFFAOYSA-N 0 0 410.568 4.796 50 30 HJEARN CCNC(=S)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc21 ZINC000002544525 569288469 /nfs/dbraw/zinc/28/84/69/569288469.db2.gz JFJFNMUHEYGHAH-ZMOGYAJESA-N 0 0 411.914 4.530 50 30 HJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002206529 569296683 /nfs/dbraw/zinc/29/66/83/569296683.db2.gz IAQQTWOIECUYBK-MQBMHJJESA-N 0 0 415.946 4.983 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3c[nH]c4ccccc34)C(=O)N2C)cc1 ZINC000252617621 569301683 /nfs/dbraw/zinc/30/16/83/569301683.db2.gz KXCXZWYLLSIARG-VLTWACRQSA-N 0 0 405.479 4.578 50 30 HJEARN CN1C(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)SC1=Nc1ccc(F)cc1 ZINC000252620202 569304199 /nfs/dbraw/zinc/30/41/99/569304199.db2.gz LZIKJRMVLKGGRS-LJQANCHMSA-N 0 0 407.470 4.569 50 30 HJEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000002214837 569309776 /nfs/dbraw/zinc/30/97/76/569309776.db2.gz SXSJXLFFYKMJGX-VGLIXDPASA-N 0 0 408.310 4.584 50 30 HJEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(-n2cccc2)c1 ZINC000007784749 569310302 /nfs/dbraw/zinc/31/03/02/569310302.db2.gz SJMBLYDHTQXHJU-UHFFFAOYSA-N 0 0 411.255 4.729 50 30 HJEARN COc1ccc(CN(C(=O)COc2ccc(C#N)cc2)[C@H](C)Cc2cccs2)cc1 ZINC000007890392 569315379 /nfs/dbraw/zinc/31/53/79/569315379.db2.gz LEBPLMOBGABKDB-GOSISDBHSA-N 0 0 420.534 4.667 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000002234789 569320656 /nfs/dbraw/zinc/32/06/56/569320656.db2.gz UDRSDSTVYUAHIF-UUYOSTAYSA-N 0 0 420.392 4.678 50 30 HJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002245910 569324103 /nfs/dbraw/zinc/32/41/03/569324103.db2.gz UOEVEFCHTTZCLB-LJQANCHMSA-N 0 0 416.458 4.564 50 30 HJEARN COc1ccc(OC)c(CNC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000027503801 569325689 /nfs/dbraw/zinc/32/56/89/569325689.db2.gz YOFDYALSUJKCPS-UHFFFAOYSA-N 0 0 404.491 4.657 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CCCCC3 ZINC000002274613 569327781 /nfs/dbraw/zinc/32/77/81/569327781.db2.gz HYSLPHQZEXHRJE-UHFFFAOYSA-N 0 0 408.552 4.642 50 30 HJEARN CSc1cccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 ZINC000002296114 569369725 /nfs/dbraw/zinc/36/97/25/569369725.db2.gz OXISYDKDOQUHOH-GFCCVEGCSA-N 0 0 413.261 4.542 50 30 HJEARN N#Cc1ccc(-c2cccs2)nc1SCC(=O)c1cc2ccccc2oc1=O ZINC000000626012 569383882 /nfs/dbraw/zinc/38/38/82/569383882.db2.gz GPKIWMMVVWRVFQ-UHFFFAOYSA-N 0 0 404.472 4.763 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O)c1ccc2c(c1)OCO2 ZINC000002421458 569398154 /nfs/dbraw/zinc/39/81/54/569398154.db2.gz WQRTXYMVZHQPQX-NKVSQWTQSA-N 0 0 420.804 4.904 50 30 HJEARN N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccccc1Br ZINC000020094617 569401714 /nfs/dbraw/zinc/40/17/14/569401714.db2.gz MYUYIPDCSNRTHL-UHFFFAOYSA-N 0 0 407.296 4.988 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccccc3I)sc2C1 ZINC000012861134 569404056 /nfs/dbraw/zinc/40/40/56/569404056.db2.gz FURYWTNBNGVRRA-JTQLQIEISA-N 0 0 422.291 4.601 50 30 HJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCc4cccc(OC)c4)ccc3C2=O)cc1 ZINC000012875137 569404341 /nfs/dbraw/zinc/40/43/41/569404341.db2.gz LIVQGLQMPWBLLC-QRVIBDJDSA-N 0 0 416.429 4.677 50 30 biogenic HJEARN COc1ccc(NC(=O)[C@H](Oc2ccc(C#N)cc2OC)c2ccccc2)cc1Cl ZINC000013165191 569410328 /nfs/dbraw/zinc/41/03/28/569410328.db2.gz GJBODZONEFLJGE-JOCHJYFZSA-N 0 0 422.868 4.988 50 30 HJEARN Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)s1 ZINC000328590298 569414828 /nfs/dbraw/zinc/41/48/28/569414828.db2.gz FEMIKQMCAMPMPB-HUUCEWRRSA-N 0 0 408.527 4.763 50 30 HJEARN C[C@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 ZINC000328592713 569415381 /nfs/dbraw/zinc/41/53/81/569415381.db2.gz NVXGPXVBNCNYOO-PGRDOPGGSA-N 0 0 416.477 4.821 50 30 HJEARN N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000019904562 569433298 /nfs/dbraw/zinc/43/32/98/569433298.db2.gz BNCHOUXHIKSPDQ-UHFFFAOYSA-N 0 0 404.564 4.987 50 30 HJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(C)cc(C)c2)cc1OC ZINC000012756742 571044736 /nfs/dbraw/zinc/04/47/36/571044736.db2.gz TXOJLDQQODPSIA-QFIPXVFZSA-N 0 0 409.526 4.698 50 30 HJEARN CC(=O)O[C@H](C)[C@]12O[C@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000257355680 571045705 /nfs/dbraw/zinc/04/57/05/571045705.db2.gz BYOXXAISBYDIEU-PYPUHKEPSA-N 0 0 416.558 4.580 50 30 HJEARN N#Cc1ccc(CSCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 ZINC000040128493 571179628 /nfs/dbraw/zinc/17/96/28/571179628.db2.gz BNKJSZASJCLOCN-SFHVURJKSA-N 0 0 423.563 4.613 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)cc1 ZINC000008991363 571207235 /nfs/dbraw/zinc/20/72/35/571207235.db2.gz CZDYUZTWYJDYCK-XKZIYDEJSA-N 0 0 406.459 4.687 50 30 HJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)c1 ZINC000008997671 571209183 /nfs/dbraw/zinc/20/91/83/571209183.db2.gz QYAXDWLEDQAAGQ-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN Cc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000009303391 571246206 /nfs/dbraw/zinc/24/62/06/571246206.db2.gz FNEUWSNXUUTBIE-JJFYIABZSA-N 0 0 400.386 4.559 50 30 HJEARN COc1cc(OC)c(OC)cc1CN=Nc1ncnc2scc(-c3ccccc3)c21 ZINC000009345380 571250084 /nfs/dbraw/zinc/25/00/84/571250084.db2.gz NYCWZGVTVPMDDT-OPEKNORGSA-N 0 0 420.494 4.830 50 30 HJEARN Cc1c(C#N)c(NC(=O)CCOc2ccccc2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390687 571254474 /nfs/dbraw/zinc/25/44/74/571254474.db2.gz BVYOLTCEPNBDBP-UHFFFAOYSA-N 0 0 420.490 4.655 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1 ZINC000009419185 571256595 /nfs/dbraw/zinc/25/65/95/571256595.db2.gz OWKSITDNXDPVMQ-MTJSOVHGSA-N 0 0 410.422 4.518 50 30 HJEARN Cc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000009575525 571269603 /nfs/dbraw/zinc/26/96/03/571269603.db2.gz BVIRIGQNCVKTRB-MTJSOVHGSA-N 0 0 410.422 4.518 50 30 HJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000009576034 571269680 /nfs/dbraw/zinc/26/96/80/571269680.db2.gz IKUVEDXQMAEFRC-PGRDOPGGSA-N 0 0 414.461 4.728 50 30 HJEARN N#Cc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 ZINC000071327569 571292274 /nfs/dbraw/zinc/29/22/74/571292274.db2.gz HNTXVIHUDZGOQD-UHFFFAOYSA-N 0 0 407.495 4.809 50 30 HJEARN Cc1cc(C)[nH+]c([N-]C(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)c1 ZINC000006075993 571306318 /nfs/dbraw/zinc/30/63/18/571306318.db2.gz SYJJMVHTDOPJFI-UHFFFAOYSA-N 0 0 409.305 4.500 50 30 HJEARN COc1cc(CN=Nc2nc(-c3ccccc3)nc3ccccc32)cc(OC)c1OC ZINC000005675423 571308188 /nfs/dbraw/zinc/30/81/88/571308188.db2.gz WJJSBQWJKFRGJI-MFKUBSTISA-N 0 0 414.465 4.769 50 30 HJEARN COc1cc(C)ccc1OCCn1cccc1C=NN=c1[nH]c2ccccc2s1 ZINC000017195271 571308278 /nfs/dbraw/zinc/30/82/78/571308278.db2.gz XTGCREBGOLBICR-HZHRSRAPSA-N 0 0 406.511 4.940 50 30 HJEARN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000004738160 571308303 /nfs/dbraw/zinc/30/83/03/571308303.db2.gz XJEICDQXPVNBGD-GIJQJNRQSA-N 0 0 403.261 4.927 50 30 HJEARN N#Cc1cccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1 ZINC000009663968 132342225 /nfs/dbraw/zinc/34/22/25/132342225.db2.gz DMAYNHXCNGPRIJ-UHFFFAOYSA-N 0 0 423.881 4.547 50 30 HJEARN Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N/C[C@H]2CCCO2)cc1 ZINC000018325278 518207881 /nfs/dbraw/zinc/20/78/81/518207881.db2.gz NPWSIZPOYPNIHD-VMHRPQTGSA-N 0 0 410.315 4.900 50 30 HJEARN C=C(Cl)COc1cc(CN(C(=O)[C@H]2CCOC(C)(C)C2)C2CC2)ccc1OC ZINC000014987108 518651542 /nfs/dbraw/zinc/65/15/42/518651542.db2.gz DQNMHVOZEONESP-KRWDZBQOSA-N 0 0 407.938 4.523 50 30 HJEARN C=CCN(Cc1cccs1)C(=O)c1cc(C)nc2c1cnn2Cc1cccs1 ZINC000032909608 518789664 /nfs/dbraw/zinc/78/96/64/518789664.db2.gz DFBMXWSFTJYXBK-UHFFFAOYSA-N 0 0 408.552 4.739 50 30 HJEARN C=CCN(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)c1cccs1 ZINC000036106289 518796423 /nfs/dbraw/zinc/79/64/23/518796423.db2.gz QIDCRIRTHFKVHD-UHFFFAOYSA-N 0 0 400.525 4.621 50 30 HJEARN C=CCN1C(=O)N/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000033333275 518839565 /nfs/dbraw/zinc/83/95/65/518839565.db2.gz MRHWTERNWSOLIT-YVLHZVERSA-N 0 0 403.265 4.651 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cc(C)ccc1C ZINC000017084971 518846643 /nfs/dbraw/zinc/84/66/43/518846643.db2.gz DXTOEWJOBOWCAM-ZPKJPUMHSA-N 0 0 407.539 4.758 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C ZINC000008428102 519170173 /nfs/dbraw/zinc/17/01/73/519170173.db2.gz YFPNRDMUJJVNEE-UHFFFAOYSA-N 0 0 410.518 4.998 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1cccc([N+](=O)[O-])c1C ZINC000040127271 519190731 /nfs/dbraw/zinc/19/07/31/519190731.db2.gz TXROJVFWQDTAQY-UHFFFAOYSA-N 0 0 414.462 4.691 50 30 HJEARN CC(C)CC(=O)O/N=C1/c2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000001397266 519609624 /nfs/dbraw/zinc/60/96/24/519609624.db2.gz BMEPGYHHSKKUBU-PLRJNAJWSA-N 0 0 404.388 4.546 50 30 HJEARN CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C(C)(C)[C@@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]21C ZINC000257347726 519757688 /nfs/dbraw/zinc/75/76/88/519757688.db2.gz RRAQNKGVKSCOEA-UIWQUQNNSA-N 0 0 416.558 4.628 50 30 HJEARN CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000072308152 519841203 /nfs/dbraw/zinc/84/12/03/519841203.db2.gz TVWBYTRQXYSTAU-XMMPIXPASA-N 0 0 418.585 4.754 50 30 HJEARN CCCCCCCC(=O)N1CCN(Cc2noc(-c3ccc4ccccc4c3)n2)CC1 ZINC000102992261 519962249 /nfs/dbraw/zinc/96/22/49/519962249.db2.gz WMIHOGWODOHKRF-UHFFFAOYSA-N 0 0 420.557 4.895 50 30 HJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1C ZINC000026779485 520881362 /nfs/dbraw/zinc/88/13/62/520881362.db2.gz QKQJSMYQQCFFKL-JOCHJYFZSA-N 0 0 414.461 4.572 50 30 HJEARN CCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023305796 521406052 /nfs/dbraw/zinc/40/60/52/521406052.db2.gz IFNDUDXVZBOURM-QHCPKHFHSA-N 0 0 408.523 4.614 50 30 HJEARN CCOC(=O)c1c(NC(=O)[C@H](C)CC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023304958 521411235 /nfs/dbraw/zinc/41/12/35/521411235.db2.gz QRBSZOYLEAQETM-IQMFZBJNSA-N 0 0 410.539 4.860 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(Cl)c1Cl ZINC000008385221 521533683 /nfs/dbraw/zinc/53/36/83/521533683.db2.gz AVKLHPPQKVUGCF-BXPXOOBPSA-N 0 0 422.337 4.974 50 30 HJEARN COc1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)ccc1OCC#N ZINC000040117177 521931105 /nfs/dbraw/zinc/93/11/05/521931105.db2.gz JYOWTTOWNBTINZ-DEZWEULXSA-N 0 0 408.473 4.798 50 30 HJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCc4sccc4C3)c2)c1 ZINC000058105772 522192216 /nfs/dbraw/zinc/19/22/16/522192216.db2.gz UCBOZWGJDOPEJX-UHFFFAOYSA-N 0 0 416.502 4.525 50 30 HJEARN COCc1cc(C)nc(N=NCc2ccc(OCc3cccc(C)c3)cc2)c1C#N ZINC000030902170 522919737 /nfs/dbraw/zinc/91/97/37/522919737.db2.gz OVTBNNCPIZPRAN-WGARJPEWSA-N 0 0 400.482 4.742 50 30 HJEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1)CC2 ZINC000036447050 523050552 /nfs/dbraw/zinc/05/05/52/523050552.db2.gz HDPBRQUEBSVYGH-VWLOTQADSA-N 0 0 402.494 4.940 50 30 HJEARN CCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1-c1cccs1 ZINC000032859624 523218106 /nfs/dbraw/zinc/21/81/06/523218106.db2.gz NQNMCEIPZBFTTP-CPNJWEJPSA-N 0 0 424.595 4.999 50 30 HJEARN COc1ccc(/N=C/c2c(=O)n3ccccc3nc2Nc2cccc(Cl)c2)cc1 ZINC000027024478 523464862 /nfs/dbraw/zinc/46/48/62/523464862.db2.gz XXDVHHWVAZYUIP-ZVHZXABRSA-N 0 0 404.857 4.851 50 30 HJEARN COc1ccc(/N=C2\[C@@H](N3CCCC3)C(C)(C)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000021152096 523472915 /nfs/dbraw/zinc/47/29/15/523472915.db2.gz CNVCUGNDBYSLKZ-YXQDFNCHSA-N 0 0 411.933 4.916 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2cccs2)c1 ZINC000011867672 523542737 /nfs/dbraw/zinc/54/27/37/523542737.db2.gz KIXRSXGWYITSQN-UXBLZVDNSA-N 0 0 424.474 4.889 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2)c1C ZINC000032973128 523634357 /nfs/dbraw/zinc/63/43/57/523634357.db2.gz YJPYXCWSMGZMFG-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cc(C)cc(C)c2)c1C ZINC000032973377 523635395 /nfs/dbraw/zinc/63/53/95/523635395.db2.gz ZJWRQQKUPGUYDV-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(F)c2)c1C ZINC000032971778 523638581 /nfs/dbraw/zinc/63/85/81/523638581.db2.gz DNPXQMIIANRXQL-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C ZINC000032971885 523638680 /nfs/dbraw/zinc/63/86/80/523638680.db2.gz FMVLDYMURPGOSX-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032972103 523639100 /nfs/dbraw/zinc/63/91/00/523639100.db2.gz NCLPRSFYZPTYGG-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CCc1cccc(NC(=NC(=O)c2ccccc2C)NCc2c(C)nn(CC)c2C)c1 ZINC000032972212 524071226 /nfs/dbraw/zinc/07/12/26/524071226.db2.gz HDMZOPRGAFJENT-UHFFFAOYSA-N 0 0 417.557 4.789 50 30 HJEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182421 524231364 /nfs/dbraw/zinc/23/13/64/524231364.db2.gz RZMFNFXKVJUALX-HNEZCVDCSA-N 0 0 402.494 4.732 50 30 HJEARN COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000218603925 525115848 /nfs/dbraw/zinc/11/58/48/525115848.db2.gz UBDJHCBIWWGMDE-JOCHJYFZSA-N 0 0 419.550 4.728 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2)cc1 ZINC000021660438 525401011 /nfs/dbraw/zinc/40/10/11/525401011.db2.gz WJSUDJIULZJKFK-UZUQRXQVSA-N 0 0 416.477 4.958 50 30 HJEARN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c1OC ZINC000020650867 525769097 /nfs/dbraw/zinc/76/90/97/525769097.db2.gz GYIKUMODMFEJBP-NNMJQWOPSA-N 0 0 423.509 4.504 50 30 biogenic HJEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 ZINC000021722784 525985499 /nfs/dbraw/zinc/98/54/99/525985499.db2.gz NFLYEDYQGYWCQT-QFIPXVFZSA-N 0 0 410.539 4.571 50 30 HJEARN Cc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984268 526031608 /nfs/dbraw/zinc/03/16/08/526031608.db2.gz YAIYMEQUIZOONS-UHFFFAOYSA-N 0 0 414.486 4.825 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4[nH]3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000032624677 526031626 /nfs/dbraw/zinc/03/16/26/526031626.db2.gz RANYBPDPEAKSPZ-JOCHJYFZSA-N 0 0 423.472 4.963 50 30 HJEARN N#CCc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 ZINC000032738771 526486322 /nfs/dbraw/zinc/48/63/22/526486322.db2.gz UTBBDLGDIURADE-SFHVURJKSA-N 0 0 407.520 4.632 50 30 HJEARN N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2csc(-c3ccsc3)n2)cc1 ZINC000043243271 526607800 /nfs/dbraw/zinc/60/78/00/526607800.db2.gz IJKIMFUJIFCBOB-UHFFFAOYSA-N 0 0 407.442 4.948 50 30 HJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(C(F)(F)F)cc3)C12 ZINC000018200331 527024383 /nfs/dbraw/zinc/02/43/83/527024383.db2.gz PZBNMQIIRYNZPM-SGTLLEGYSA-N 0 0 416.428 4.774 50 30 HJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(Cl)cc3Cl)C12 ZINC000009484319 527024410 /nfs/dbraw/zinc/02/44/10/527024410.db2.gz JZGRSAPJZIHJLT-XTZNXHDOSA-N 0 0 401.253 4.594 50 30 HJEARN NC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)CN1Cc1ccccc1 ZINC000034769837 527135719 /nfs/dbraw/zinc/13/57/19/527135719.db2.gz HPVVRVTXZNPXSN-UHFFFAOYSA-N 0 0 415.440 4.541 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(F)c1)Nc1ccc(C(C)C)cc1 ZINC000032972589 527629168 /nfs/dbraw/zinc/62/91/68/527629168.db2.gz VFSBMEDIZAIMLW-UHFFFAOYSA-N 0 0 421.520 4.698 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Cl)Nc1cccc(C)c1C ZINC000032972635 527629246 /nfs/dbraw/zinc/62/92/46/527629246.db2.gz FBCXEXGAODDWPC-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000726539 557073365 /nfs/dbraw/zinc/07/33/65/557073365.db2.gz ILMMOQWGBKXFFY-XMMPIXPASA-N 0 0 401.506 4.960 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 ZINC000000815804 557090232 /nfs/dbraw/zinc/09/02/32/557090232.db2.gz NMAUEYBZZXNBQO-QMHKHESXSA-N 0 0 423.534 4.600 50 30 HJEARN CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000000822052 557092544 /nfs/dbraw/zinc/09/25/44/557092544.db2.gz NTDCGNZYDCFGNG-UUOWRZLLSA-N 0 0 417.505 4.620 50 30 HJEARN CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000000822050 557092602 /nfs/dbraw/zinc/09/26/02/557092602.db2.gz NTDCGNZYDCFGNG-KOSHJBKYSA-N 0 0 417.505 4.620 50 30 HJEARN Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1 ZINC000001118112 557188776 /nfs/dbraw/zinc/18/87/76/557188776.db2.gz USFRPEBGTWEWGP-ZMOGYAJESA-N 0 0 420.904 4.504 50 30 HJEARN CCOc1cc(/C=C2\N=C(SCC)SC2=O)c(Br)cc1OC ZINC000001169055 557222752 /nfs/dbraw/zinc/22/27/52/557222752.db2.gz CBXQBJZDQSGOTJ-WDZFZDKYSA-N 0 0 402.335 4.580 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000002063650 557305056 /nfs/dbraw/zinc/30/50/56/557305056.db2.gz OQIHZVUJGCPTQJ-IBGZPJMESA-N 0 0 418.331 4.760 50 30 HJEARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(C(F)F)cc(C(F)F)n2n1 ZINC000002114466 557315197 /nfs/dbraw/zinc/31/51/97/557315197.db2.gz CZNDCLSVIPAAFC-UHFFFAOYSA-N 0 0 406.261 4.876 50 30 HJEARN O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(C(F)F)cc(C(F)F)n2n1 ZINC000002114517 557315276 /nfs/dbraw/zinc/31/52/76/557315276.db2.gz NITQSLBJRZYERB-UHFFFAOYSA-N 0 0 406.261 4.876 50 30 HJEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000002216149 557327854 /nfs/dbraw/zinc/32/78/54/557327854.db2.gz VRGHVCDWZIFQOD-UFWORHAWSA-N 0 0 411.687 4.671 50 30 HJEARN Cc1cc(C)nc(N=C(NC(=O)NC2CCCCC2)Nc2ccc(F)c(Cl)c2)n1 ZINC000002375090 557341707 /nfs/dbraw/zinc/34/17/07/557341707.db2.gz XWQBXKZURRCZMR-UHFFFAOYSA-N 0 0 418.904 4.617 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000002735283 557373862 /nfs/dbraw/zinc/37/38/62/557373862.db2.gz TXFJGMHPLNJGHE-NYHFZMIOSA-N 0 0 411.523 4.964 50 30 HJEARN N#Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCC2 ZINC000002737107 557374822 /nfs/dbraw/zinc/37/48/22/557374822.db2.gz WGKAVHBQSLINJE-UHFFFAOYSA-N 0 0 424.288 4.905 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)s1 ZINC000002753812 557379594 /nfs/dbraw/zinc/37/95/94/557379594.db2.gz GNDRAOBDUMXYSN-HXUWFJFHSA-N 0 0 419.612 4.957 50 30 HJEARN Cc1nnc(Sc2ccc(C=Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])[nH]1 ZINC000003766996 557498311 /nfs/dbraw/zinc/49/83/11/557498311.db2.gz AEWOCQPJHGYJSG-UFFVCSGVSA-N 0 0 424.511 4.735 50 30 HJEARN C[C@H]1C[C@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1 ZINC000004323804 557541367 /nfs/dbraw/zinc/54/13/67/557541367.db2.gz OEZFCPFWVJKKOA-HOCLYGCPSA-N 0 0 413.381 4.568 50 30 HJEARN O=C1C=C(NCCSCc2ccccc2Cl)C[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000004338059 557543746 /nfs/dbraw/zinc/54/37/46/557543746.db2.gz VEKWTJWCGLEZGS-QGZVFWFLSA-N 0 0 415.942 4.922 50 30 HJEARN CCOC(=O)c1cc(-c2csc(N=NCc3c(Cl)cccc3Cl)n2)on1 ZINC000004394622 557551451 /nfs/dbraw/zinc/55/14/51/557551451.db2.gz QGPPKQROYBOBRD-FBCYGCLPSA-N 0 0 411.270 4.728 50 30 HJEARN Cc1ccc(C)c(CN2c3ccccc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)c1 ZINC000004556275 557567694 /nfs/dbraw/zinc/56/76/94/557567694.db2.gz PVOSXLYXNFVXSP-RTHBMQBDSA-N 0 0 411.501 4.710 50 30 HJEARN Cc1cc(C)n(-c2nc(N=NCc3cccc(Cl)c3)nc(Nc3ccccc3)n2)n1 ZINC000004619111 557573318 /nfs/dbraw/zinc/57/33/18/557573318.db2.gz XLGQCLKESDIAQQ-YDZHTSKRSA-N 0 0 418.892 4.517 50 30 HJEARN C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1OCC ZINC000004649377 557575513 /nfs/dbraw/zinc/57/55/13/557575513.db2.gz RTTYEGNZNPUIQD-HLTANSAUSA-N 0 0 420.534 4.948 50 30 HJEARN C=CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000004712238 557585919 /nfs/dbraw/zinc/58/59/19/557585919.db2.gz PSPZWXBIMPZAHX-PXLXIMEGSA-N 0 0 401.304 4.601 50 30 HJEARN CCC(=O)N[C@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000004712929 557585983 /nfs/dbraw/zinc/58/59/83/557585983.db2.gz PKFOKZLFHJYJPS-ORWNMUSCSA-N 0 0 414.720 4.734 50 30 HJEARN Cc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@@H](Cc4cccc(C)c4)S3)o2)cc1 ZINC000004719571 557586282 /nfs/dbraw/zinc/58/62/82/557586282.db2.gz DHMYLNRZDXBYNT-ZPZBNPFISA-N 0 0 403.507 4.728 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000004818515 557601714 /nfs/dbraw/zinc/60/17/14/557601714.db2.gz LHWHTHPHLLMGFB-ZHRRBRCNSA-N 0 0 423.534 4.769 50 30 HJEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000004905368 557611768 /nfs/dbraw/zinc/61/17/68/557611768.db2.gz KSLKQKGWJPEFNR-GOSISDBHSA-N 0 0 419.930 4.795 50 30 HJEARN O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914703 557613389 /nfs/dbraw/zinc/61/33/89/557613389.db2.gz YMTPGEVMZPXHCL-YOEHRIQHSA-N 0 0 414.274 4.593 50 30 HJEARN O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914699 557613393 /nfs/dbraw/zinc/61/33/93/557613393.db2.gz 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COc1cccc(OCCCOc2cccc(C=NNc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000004545199 558664573 /nfs/dbraw/zinc/66/45/73/558664573.db2.gz IKRZVAIVTWHCNI-JJIBRWJFSA-N 0 0 421.453 4.897 50 30 HJEARN O=C(CN1CCC[C@H](C(F)(F)F)C1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000014924119 558679506 /nfs/dbraw/zinc/67/95/06/558679506.db2.gz OZZUTBAESIUHBG-NSHDSACASA-N 0 0 405.392 4.951 50 30 HJEARN O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1Nc1cccc(C(F)(F)F)c1 ZINC000004574918 558750900 /nfs/dbraw/zinc/75/09/00/558750900.db2.gz YUPQBVILGOEJEC-UHFFFAOYSA-N 0 0 400.400 4.894 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 ZINC000001142130 558775477 /nfs/dbraw/zinc/77/54/77/558775477.db2.gz XOXSJKNXRJJVDV-QMHKHESXSA-N 0 0 423.534 4.681 50 30 HJEARN Cc1cccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000016779330 558806707 /nfs/dbraw/zinc/80/67/07/558806707.db2.gz AGBXMOPXOILCHX-KRWDZBQOSA-N 0 0 409.555 4.779 50 30 HJEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018142996 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CCCCCCCCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OCC)cc1 ZINC000097981679 559001977 /nfs/dbraw/zinc/00/19/77/559001977.db2.gz RRVKEOUMYQOAQZ-FQEVSTJZSA-N 0 0 404.576 4.782 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2ccsc2c1=O ZINC000011271106 559017575 /nfs/dbraw/zinc/01/75/75/559017575.db2.gz QOBOEYHWLVPMHV-UHFFFAOYSA-N 0 0 419.959 4.645 50 30 HJEARN CCCCCCCCC(=O)N1CCN(c2cc(C)nc(-c3cccc(F)c3)n2)CC1 ZINC000098021527 559021918 /nfs/dbraw/zinc/02/19/18/559021918.db2.gz ALOHTHVMCSCFAF-UHFFFAOYSA-N 0 0 412.553 4.990 50 30 HJEARN CCCCCCCC(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2C)CC1 ZINC000098021291 559021949 /nfs/dbraw/zinc/02/19/49/559021949.db2.gz NISQLJUSLRBAFF-UHFFFAOYSA-N 0 0 412.553 4.909 50 30 HJEARN Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)c(C#N)c(C)c1C ZINC000023223941 559062525 /nfs/dbraw/zinc/06/25/25/559062525.db2.gz WLDAIIFTLHYJSP-GOSISDBHSA-N 0 0 420.494 4.535 50 30 HJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C)cc1 ZINC000004794170 559066105 /nfs/dbraw/zinc/06/61/05/559066105.db2.gz XDYPRHPUIXIMJL-QHQVFXOCSA-N 0 0 411.552 4.998 50 30 HJEARN COc1cccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)c1OC ZINC000100415999 559134901 /nfs/dbraw/zinc/13/49/01/559134901.db2.gz HWFWDLWTQAJVRA-HXUWFJFHSA-N 0 0 415.489 4.641 50 30 HJEARN COc1cccc(OCc2cc(C=NNc3ccc([N+](=O)[O-])cc3)ccc2OC)c1 ZINC000004826202 559154935 /nfs/dbraw/zinc/15/49/35/559154935.db2.gz ZGPOUHBNYYMBET-OEAKJJBVSA-N 0 0 407.426 4.637 50 30 HJEARN COc1ccc2[nH]c(C)c(CCNC3=C(C(C)=O)C(=O)C[C@H](c4ccccc4)C3)c2c1 ZINC000100147569 559164296 /nfs/dbraw/zinc/16/42/96/559164296.db2.gz ZGTGTMNGUGAGNO-LJQANCHMSA-N 0 0 416.521 4.607 50 30 HJEARN C=CCOc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3)C(C)=C2C(=O)OC)cc1 ZINC000100276042 559190701 /nfs/dbraw/zinc/19/07/01/559190701.db2.gz HDEKPEAEQXACTG-DEDYPNTBSA-N 0 0 409.869 4.782 50 30 HJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000004863925 559193545 /nfs/dbraw/zinc/19/35/45/559193545.db2.gz QBKCPLGHFYQDRO-FQEVSTJZSA-N 0 0 402.450 4.755 50 30 HJEARN CCC[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004889257 559197853 /nfs/dbraw/zinc/19/78/53/559197853.db2.gz IAQQTWOIECUYBK-LXYRJJAWSA-N 0 0 415.946 4.983 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O ZINC000004910249 559202092 /nfs/dbraw/zinc/20/20/92/559202092.db2.gz GYXWXSGHDDNYNE-QGZVFWFLSA-N 0 0 409.917 4.579 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000100455294 559202839 /nfs/dbraw/zinc/20/28/39/559202839.db2.gz PMDRDRGRUHOSSN-AYWGPLOBSA-N 0 0 412.489 4.827 50 30 HJEARN N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccc(Br)c1 ZINC000004936408 559209873 /nfs/dbraw/zinc/20/98/73/559209873.db2.gz OIGSKLFCKPTLQH-WASYBLRVSA-N 0 0 409.327 4.982 50 30 HJEARN N#CC1(C#N)[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004936412 559209896 /nfs/dbraw/zinc/20/98/96/559209896.db2.gz OIGSKLFCKPTLQH-QEYVCBHNSA-N 0 0 409.327 4.982 50 30 HJEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2cccs2)C2C(=O)CCCC2=N3)c1 ZINC000004933019 559210904 /nfs/dbraw/zinc/21/09/04/559210904.db2.gz OIVIDTHMTVYHNR-IBGZPJMESA-N 0 0 408.552 4.962 50 30 HJEARN CCOc1ccc(NN=C(C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 ZINC000005023131 559230576 /nfs/dbraw/zinc/23/05/76/559230576.db2.gz SLTPYEYGRAEHLO-UQQQWYQISA-N 0 0 408.483 4.566 50 30 HJEARN COc1ccc(CN=Nc2nc(-c3ccccc3F)nc3ccccc32)c(OC)c1 ZINC000005032570 559231429 /nfs/dbraw/zinc/23/14/29/559231429.db2.gz NAPOSJLYKGHIBA-AFUMVMLFSA-N 0 0 402.429 4.899 50 30 HJEARN COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000005143666 559252268 /nfs/dbraw/zinc/25/22/68/559252268.db2.gz YKJLCLBREHLCOU-HNNXBMFYSA-N 0 0 417.421 4.548 50 30 HJEARN Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1C ZINC000038653657 559258241 /nfs/dbraw/zinc/25/82/41/559258241.db2.gz KQQGQHVQODKPPW-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN COc1ccc(C)cc1NC(=O)[C@H](Oc1ccc(C#N)cc1OC)c1ccccc1 ZINC000005198528 559292267 /nfs/dbraw/zinc/29/22/67/559292267.db2.gz YTORZZGOSZJPPI-HSZRJFAPSA-N 0 0 402.450 4.643 50 30 HJEARN COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc2c1OCO2 ZINC000014008699 560555686 /nfs/dbraw/zinc/55/56/86/560555686.db2.gz DQBIKQQAYUZUQR-VGOFMYFVSA-N 0 0 423.277 4.622 50 30 biogenic,in-vitro HJEARN N#Cc1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc32)cc1 ZINC000002616616 560585750 /nfs/dbraw/zinc/58/57/50/560585750.db2.gz QXNNKLOJAGYHOM-UHFFFAOYSA-N 0 0 402.504 4.961 50 30 HJEARN COC(=O)c1cc(COC(=O)c2ccccc2Sc2ccccc2C#N)oc1C ZINC000002635281 560586571 /nfs/dbraw/zinc/58/65/71/560586571.db2.gz CAOVVGMZVWIJKL-UHFFFAOYSA-N 0 0 407.447 4.755 50 30 HJEARN CCCCCOc1ccc(/C=N/n2cnc3c([nH]c4cccc(Cl)c43)c2=O)cc1 ZINC000005478137 560595047 /nfs/dbraw/zinc/59/50/47/560595047.db2.gz WTBRTPDTSROLPZ-DHRITJCHSA-N 0 0 408.889 4.982 50 30 HJEARN COc1ccccc1N(C(=O)COc1ccccc1C#N)c1nc2ccccc2s1 ZINC000003452124 560595314 /nfs/dbraw/zinc/59/53/14/560595314.db2.gz XUHZUCFAQOMQAV-UHFFFAOYSA-N 0 0 415.474 4.920 50 30 HJEARN N#Cc1cccc(NC(=O)c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1 ZINC000005638159 560635797 /nfs/dbraw/zinc/63/57/97/560635797.db2.gz CLZGESQNSARTGO-UHFFFAOYSA-N 0 0 406.829 4.984 50 30 HJEARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C#N)c4ccccc4C3c3ccccc32)cc1Cl ZINC000018173710 560781192 /nfs/dbraw/zinc/78/11/92/560781192.db2.gz GJWOWPOUOGIDTG-FGEXJBCWSA-N 0 0 424.887 4.723 50 30 HJEARN CSc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196477 560782531 /nfs/dbraw/zinc/78/25/31/560782531.db2.gz HWMQACQFKXRPQK-SJCJKPOMSA-N 0 0 409.536 4.857 50 30 HJEARN O=C1C[C@H](c2ccccc2)CC2=Nc3nnnn3[C@H](c3ccc(-c4ccccc4)cc3)C12 ZINC000018200954 560783120 /nfs/dbraw/zinc/78/31/20/560783120.db2.gz RHVCJXAIWXDMCW-PXDATVDWSA-N 0 0 419.488 4.756 50 30 HJEARN O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018205666 560784276 /nfs/dbraw/zinc/78/42/76/560784276.db2.gz LKDRMLDYTPMNMN-GQLBNTDBSA-N 0 0 411.836 4.523 50 30 HJEARN COc1ccc(-n2c3ccccc3nc2SCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000005694290 560786494 /nfs/dbraw/zinc/78/64/94/560786494.db2.gz LVINCDPTETYYNN-UHFFFAOYSA-N 0 0 414.490 4.637 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccccc1Cl ZINC000101284786 560790575 /nfs/dbraw/zinc/79/05/75/560790575.db2.gz UAFUGEGCDIAKIL-SFHVURJKSA-N 0 0 403.914 4.519 50 30 HJEARN COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(C)C3=O)o2)c1 ZINC000101371823 560793009 /nfs/dbraw/zinc/79/30/09/560793009.db2.gz BJRBODRFGSYGNK-TWGQILOBSA-N 0 0 418.474 4.967 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21 ZINC000102229384 560809042 /nfs/dbraw/zinc/80/90/42/560809042.db2.gz HXAIOWRZSWFKSA-QPPBQGQZSA-N 0 0 411.534 4.777 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102579898 560816880 /nfs/dbraw/zinc/81/68/80/560816880.db2.gz KFQGWHJLLWLUSI-NXLSWJSLSA-N 0 0 411.501 4.968 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102624433 560818428 /nfs/dbraw/zinc/81/84/28/560818428.db2.gz FMWCPTVQNLFUGV-YDJIHCHBSA-N 0 0 423.852 4.564 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)sc1C ZINC000102864275 560832399 /nfs/dbraw/zinc/83/23/99/560832399.db2.gz KDGCNAUPFDFQEG-LFVOPCPISA-N 0 0 422.481 4.834 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000102930022 560835916 /nfs/dbraw/zinc/83/59/16/560835916.db2.gz LGZYLZSEIKUJNS-LFVOPCPISA-N 0 0 422.481 4.834 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)sc1C ZINC000102930332 560836050 /nfs/dbraw/zinc/83/60/50/560836050.db2.gz VKQKHPYXVUTIMG-HVESIFNPSA-N 0 0 410.520 4.756 50 30 HJEARN O=C1[C@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1/N=C/c1ccccc1 ZINC000103613839 560843362 /nfs/dbraw/zinc/84/33/62/560843362.db2.gz ZBMBLUNPUQBZHZ-LOUGBIFISA-N 0 0 412.518 4.597 50 30 HJEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Cl)cc2C)cc1 ZINC000046126820 568428710 /nfs/dbraw/zinc/42/87/10/568428710.db2.gz GBTIDRWZXSXVCV-UHFFFAOYSA-N 0 0 422.916 4.840 50 30 HJEARN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000048290517 568435197 /nfs/dbraw/zinc/43/51/97/568435197.db2.gz HJLNHTVWNCXUNH-RMKNXTFCSA-N 0 0 422.412 4.727 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCN2CC1 ZINC000000664864 568460318 /nfs/dbraw/zinc/46/03/18/568460318.db2.gz VOMXTIXFBRTCME-UHFFFAOYSA-N 0 0 419.337 4.688 50 30 HJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(C)=O)n2)cc1OC ZINC000000804074 568485776 /nfs/dbraw/zinc/48/57/76/568485776.db2.gz OBCQKRHEARPMDS-LLVKDONJSA-N 0 0 410.417 4.726 50 30 HJEARN C=CCn1c(COc2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000002862069 568509690 /nfs/dbraw/zinc/50/96/90/568509690.db2.gz YYCKRKQRRMIYOY-UHFFFAOYSA-N 0 0 416.890 4.897 50 30 HJEARN CC(=O)/N=C1\NC(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)S1 ZINC000012363984 568509732 /nfs/dbraw/zinc/50/97/32/568509732.db2.gz CCZABMPRKXBDQX-CAOOACKPSA-N 0 0 421.305 4.679 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1 ZINC000002860960 568511461 /nfs/dbraw/zinc/51/14/61/568511461.db2.gz DVWDAZAGWLKLIR-UHFFFAOYSA-N 0 0 418.444 4.881 50 30 HJEARN CC(=O)N[C@H](CC(=O)Nc1ccccc1SCCC#N)c1ccc(Cl)cc1 ZINC000095953479 568668264 /nfs/dbraw/zinc/66/82/64/568668264.db2.gz GVXYFEDDSOCOCQ-GOSISDBHSA-N 0 0 401.919 4.552 50 30 HJEARN C=CCn1c(SCc2ccccc2C(=O)N2CCCC2)nnc1-c1cccs1 ZINC000096291013 568720582 /nfs/dbraw/zinc/72/05/82/568720582.db2.gz PEKQGTLCLSHONF-UHFFFAOYSA-N 0 0 410.568 4.721 50 30 HJEARN CCCCNC1=CC(=Nc2ccc(C(=O)OCCCC)cc2)c2c(O)cccc2C1=O ZINC000005792567 568734009 /nfs/dbraw/zinc/73/40/09/568734009.db2.gz KKHVKUYEGYIVKI-NHFJDJAPSA-N 0 0 420.509 4.940 50 30 HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000000937259 568751938 /nfs/dbraw/zinc/75/19/38/568751938.db2.gz VHZHUMRQUOZCHB-BDJLRTHQSA-N 0 0 415.946 4.878 50 30 HJEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000001055057 568764257 /nfs/dbraw/zinc/76/42/57/568764257.db2.gz QOSDBWLXTASOCW-LEBHLANCSA-N 0 0 424.935 4.629 50 30 HJEARN C(=N/c1ccc(-c2ccccc2)cc1)\c1ccc2c(c1)OCCOCCOCCO2 ZINC000001078910 568767222 /nfs/dbraw/zinc/76/72/22/568767222.db2.gz UAKROFSJRHSSBP-LGUFXXKBSA-N 0 0 403.478 4.909 50 30 HJEARN Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 ZINC000001130857 568773044 /nfs/dbraw/zinc/77/30/44/568773044.db2.gz LSQKOLOWXRQQMK-CYBMUJFWSA-N 0 0 400.573 4.600 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2c(F)cccc2Cl)c(C#N)c1C ZINC000002752420 568806517 /nfs/dbraw/zinc/80/65/17/568806517.db2.gz GQGABEXHIDETRO-MDZDMXLPSA-N 0 0 419.909 4.855 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC(=O)[C@]21C ZINC000257350662 568817881 /nfs/dbraw/zinc/81/78/81/568817881.db2.gz YZEDSRLNMYJIDR-PJGYFZPDSA-N 0 0 400.559 4.903 50 30 HJEARN Cc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4ccccc4C#N)C3=O)c2)c1 ZINC000034735412 568824624 /nfs/dbraw/zinc/82/46/24/568824624.db2.gz GBLWFTAVHBIILB-UHFFFAOYSA-N 0 0 424.504 4.951 50 30 HJEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2s1 ZINC000057286321 568826002 /nfs/dbraw/zinc/82/60/02/568826002.db2.gz FMSRAWDVUOJUCV-AWEZNQCLSA-N 0 0 424.595 4.957 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 ZINC000005959358 568832325 /nfs/dbraw/zinc/83/23/25/568832325.db2.gz PQWXBXHBFJUDCU-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN CN1C(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)/C1=C\c1ccc(C#N)cc1 ZINC000034915817 568832555 /nfs/dbraw/zinc/83/25/55/568832555.db2.gz WUDYXAIINWRODS-PXLXIMEGSA-N 0 0 411.486 4.955 50 30 HJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000005966403 568832855 /nfs/dbraw/zinc/83/28/55/568832855.db2.gz XDHZQQNLARPCRW-WQRHYEAKSA-N 0 0 416.271 4.906 50 30 HJEARN CCCN1CCCc2cc(/C=N/NC(=S)Nc3ccc(F)c(Cl)c3)ccc21 ZINC000003050722 568850854 /nfs/dbraw/zinc/85/08/54/568850854.db2.gz IGGGQEPJHJOHOW-YDZHTSKRSA-N 0 0 404.942 4.962 50 30 HJEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(N2CCCCC2)cc1 ZINC000003176698 568859880 /nfs/dbraw/zinc/85/98/80/568859880.db2.gz WAFHOHSCXQNNFY-UHFFFAOYSA-N 0 0 416.550 4.517 50 30 HJEARN C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N(CCC#N)c1ccccc1 ZINC000003453934 568860008 /nfs/dbraw/zinc/86/00/08/568860008.db2.gz YUWCBCKZYDQLPO-ZDUSSCGKSA-N 0 0 407.695 4.817 50 30 HJEARN N#Cc1ccccc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000003244961 568866943 /nfs/dbraw/zinc/86/69/43/568866943.db2.gz LXMICWVHYJMJFP-UHFFFAOYSA-N 0 0 405.262 4.875 50 30 HJEARN N#CCCN(C(=O)COC(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1 ZINC000003302351 568876980 /nfs/dbraw/zinc/87/69/80/568876980.db2.gz RDLICILHBZTBSN-UHFFFAOYSA-N 0 0 400.434 4.583 50 30 HJEARN N#Cc1ccccc1S(=O)(=O)N(Cc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000015395672 568885187 /nfs/dbraw/zinc/88/51/87/568885187.db2.gz IVORYBNTLWNYOW-UHFFFAOYSA-N 0 0 416.424 4.973 50 30 HJEARN Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1 ZINC000003364572 568888776 /nfs/dbraw/zinc/88/87/76/568888776.db2.gz HXGOUNLWPDIFIF-UHFFFAOYSA-N 0 0 401.542 4.563 50 30 aggregator HJEARN CCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000003386243 568893356 /nfs/dbraw/zinc/89/33/56/568893356.db2.gz UGEMLUGEZLSEDH-CYBMUJFWSA-N 0 0 411.918 4.609 50 30 HJEARN N#Cc1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000003385371 568893437 /nfs/dbraw/zinc/89/34/37/568893437.db2.gz GIYQLMBUHTVXKJ-UHFFFAOYSA-N 0 0 413.458 4.630 50 30 HJEARN Cc1csc(Sc2ccc(NS(=O)(=O)c3cccc(C#N)c3)c(C)c2)n1 ZINC000058168313 568895634 /nfs/dbraw/zinc/89/56/34/568895634.db2.gz BWWAENRWRMVOSL-UHFFFAOYSA-N 0 0 401.538 4.584 50 30 HJEARN C=CCn1c(SCc2nc3ccccc3nc2C)nc2sc(C)c(C)c2c1=O ZINC000003452185 568905966 /nfs/dbraw/zinc/90/59/66/568905966.db2.gz CFNRHOSPFOKACN-UHFFFAOYSA-N 0 0 408.552 4.805 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CCC3 ZINC000001247404 568908632 /nfs/dbraw/zinc/90/86/32/568908632.db2.gz OUEGOQGMGKTHMO-UHFFFAOYSA-N 0 0 408.552 4.560 50 30 HJEARN C#CCN(Cc1ccco1)C(=O)N[C@H]1CCCc2nc(-c3ccc(F)cc3)sc21 ZINC000072274347 568919551 /nfs/dbraw/zinc/91/95/51/568919551.db2.gz CPNQBRPAAPQIEC-IBGZPJMESA-N 0 0 409.486 4.765 50 30 HJEARN N#Cc1c(SCC(N)=O)nc2c(c1-c1cccs1)CC/C2=C/c1cccs1 ZINC000004030446 568934675 /nfs/dbraw/zinc/93/46/75/568934675.db2.gz CPVLGXNPIFRHAS-XFXZXTDPSA-N 0 0 409.561 4.807 50 30 HJEARN CSc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000001427400 568939298 /nfs/dbraw/zinc/93/92/98/568939298.db2.gz BBDUJVKLHWTFJZ-ICSRJNTNSA-N 0 0 406.551 4.602 50 30 HJEARN Cc1ccc(C)n1-c1nc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cs1 ZINC000084191495 568943842 /nfs/dbraw/zinc/94/38/42/568943842.db2.gz FLHQRWDTWWJHAL-UHFFFAOYSA-N 0 0 410.568 4.934 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000004170200 568948123 /nfs/dbraw/zinc/94/81/23/568948123.db2.gz NGMHZEADLUSAHL-JOCHJYFZSA-N 0 0 401.462 4.929 50 30 HJEARN COc1ccccc1-c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)CCCC1=N2 ZINC000004279844 568958497 /nfs/dbraw/zinc/95/84/97/568958497.db2.gz FPNDSCQXCRPXFE-FQEVSTJZSA-N 0 0 406.873 4.629 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccc(O)cc4)nn3[C@@H]2c2ccccc2Cl)C1 ZINC000004279870 568958649 /nfs/dbraw/zinc/95/86/49/568958649.db2.gz ZMKBFYCMNLUMNQ-HXUWFJFHSA-N 0 0 420.900 4.962 50 30 HJEARN CSc1nc(C2CC2)cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c1C#N ZINC000012783695 568959041 /nfs/dbraw/zinc/95/90/41/568959041.db2.gz HHSSNCAVQZSFHF-LLVKDONJSA-N 0 0 416.344 4.806 50 30 HJEARN C=CCc1ccccc1OCCCn1c2ccccc2nc1[C@H]1CC(=O)N(CC=C)C1 ZINC000004910429 568964437 /nfs/dbraw/zinc/96/44/37/568964437.db2.gz JZEFGJQZAXAPEC-NRFANRHFSA-N 0 0 415.537 4.736 50 30 HJEARN C=CCN1C(=O)/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)SC1=S ZINC000005007451 568964593 /nfs/dbraw/zinc/96/45/93/568964593.db2.gz GFIFKTDAJYDZQM-LDADJPATSA-N 0 0 412.492 4.561 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc(C)c(C)c2c1=O ZINC000005100912 568964781 /nfs/dbraw/zinc/96/47/81/568964781.db2.gz HATSNVUIFGZJNG-UHFFFAOYSA-N 0 0 413.568 4.608 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccs1 ZINC000005047383 568964794 /nfs/dbraw/zinc/96/47/94/568964794.db2.gz XDWZTHJOCORWGK-UHFFFAOYSA-N 0 0 404.948 4.885 50 30 HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccccc1 ZINC000066437697 568971049 /nfs/dbraw/zinc/97/10/49/568971049.db2.gz RGQHTNNTZOHXDA-UHFFFAOYSA-N 0 0 400.457 4.748 50 30 HJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccco1 ZINC000009261463 568986201 /nfs/dbraw/zinc/98/62/01/568986201.db2.gz WUEMQHYCARVEGL-UHFFFAOYSA-N 0 0 423.523 4.578 50 30 HJEARN Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1 ZINC000008316276 568990242 /nfs/dbraw/zinc/99/02/42/568990242.db2.gz GDGXVGCOXVNPJA-UHFFFAOYSA-N 0 0 406.536 4.605 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H](C)NC(=O)c1ccco1 ZINC000011667252 568992210 /nfs/dbraw/zinc/99/22/10/568992210.db2.gz QGABOLSVFBIZKQ-GOSISDBHSA-N 0 0 415.493 4.928 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)Oc1cc(C)cc(C)c1 ZINC000013868501 569000841 /nfs/dbraw/zinc/00/08/41/569000841.db2.gz JJXXAHIJRKURTB-SFHVURJKSA-N 0 0 422.554 4.952 50 30 HJEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(C(=O)OC)=C1C ZINC000014010596 569001111 /nfs/dbraw/zinc/00/11/11/569001111.db2.gz GERJGFYVQXNXFF-NDENLUEZSA-N 0 0 410.901 4.606 50 30 HJEARN C=C(C)Cn1nc(SCCC)n2c1nc1c(c2=O)[C@@](C)(CC)Cc2ccccc2-1 ZINC000015839398 569005086 /nfs/dbraw/zinc/00/50/86/569005086.db2.gz NGRCRLSZGKHVGL-QHCPKHFHSA-N 0 0 408.571 4.860 50 30 HJEARN C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC ZINC000001013002 569006247 /nfs/dbraw/zinc/00/62/47/569006247.db2.gz WQDXZDJSOIBTCO-UNOMPAQXSA-N 0 0 413.470 4.808 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(OC)cc1 ZINC000002213639 569007054 /nfs/dbraw/zinc/00/70/54/569007054.db2.gz WVFXNOQNMPBXOF-UHFFFAOYSA-N 0 0 422.554 4.796 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc(C)c(C)c2c1=O ZINC000002375081 569007207 /nfs/dbraw/zinc/00/72/07/569007207.db2.gz BBKFUGBWNVGGII-UHFFFAOYSA-N 0 0 413.568 4.608 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccncc1 ZINC000002388670 569007225 /nfs/dbraw/zinc/00/72/25/569007225.db2.gz IRXRTLLMFMAMQL-UHFFFAOYSA-N 0 0 413.934 4.527 50 30 HJEARN C=CCn1c(SCC(=O)OC)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000017090707 569016953 /nfs/dbraw/zinc/01/69/53/569016953.db2.gz GKYZNQGFAHBOLG-UHFFFAOYSA-N 0 0 416.506 4.611 50 30 HJEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc(OC)cc2Cl)on1 ZINC000019112542 569017808 /nfs/dbraw/zinc/01/78/08/569017808.db2.gz FBRQUDXSABDELE-HUUCEWRRSA-N 0 0 402.878 4.651 50 30 HJEARN C=CCSc1nc2cc(-c3ccc(OC)cc3)sc2c(=O)n1Cc1cccnc1 ZINC000019797163 569018443 /nfs/dbraw/zinc/01/84/43/569018443.db2.gz FCYAWIGTZCCBMQ-UHFFFAOYSA-N 0 0 421.547 4.855 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006187891 569029647 /nfs/dbraw/zinc/02/96/47/569029647.db2.gz SNIIZYYGMQNJMY-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN Cc1ccc(C(=O)/C=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000015979077 569046754 /nfs/dbraw/zinc/04/67/54/569046754.db2.gz FNUBDCXIRVHFAV-QPJJXVBHSA-N 0 0 422.422 4.649 50 30 HJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1csc(-c2ccsc2)n1 ZINC000104577620 569051778 /nfs/dbraw/zinc/05/17/78/569051778.db2.gz HKRJYNCCFSQXPU-GRSHGNNSSA-N 0 0 424.547 4.909 50 30 HJEARN O=C(O/N=C1/c2ccccc2N(Cc2cccc3ccccc32)C1=O)c1ccccc1 ZINC000016476863 569053545 /nfs/dbraw/zinc/05/35/45/569053545.db2.gz VSAOJNMRDQRQEB-PNHLSOANSA-N 0 0 406.441 4.948 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCc1cnn(-c2ccccc2)c1 ZINC000026720614 569053831 /nfs/dbraw/zinc/05/38/31/569053831.db2.gz OVEHVYSFCMVNFK-UHFFFAOYSA-N 0 0 410.502 4.825 50 30 HJEARN N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 ZINC000006473823 569058172 /nfs/dbraw/zinc/05/81/72/569058172.db2.gz QVXJOELZMHBSID-UHFFFAOYSA-N 0 0 401.466 4.748 50 30 HJEARN C=C(C)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000006624595 569061192 /nfs/dbraw/zinc/06/11/92/569061192.db2.gz KMOKYKXGVWHIPO-UHFFFAOYSA-N 0 0 400.434 4.564 50 30 biogenic HJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(Cl)cc2F)CC1 ZINC000064473540 569063835 /nfs/dbraw/zinc/06/38/35/569063835.db2.gz PPDFWTOLXQTRFS-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 ZINC000006590869 569068716 /nfs/dbraw/zinc/06/87/16/569068716.db2.gz FKNXWVHAJOKVDX-HXUWFJFHSA-N 0 0 416.502 4.826 50 30 HJEARN N#CCCn1c2ccccc2nc1SCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000006650274 569080556 /nfs/dbraw/zinc/08/05/56/569080556.db2.gz DDWTYQDIXCJREE-UHFFFAOYSA-N 0 0 401.491 4.837 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006691010 569091386 /nfs/dbraw/zinc/09/13/86/569091386.db2.gz HABPJENIXFZNNJ-HSZRJFAPSA-N 0 0 415.464 4.955 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1cccc(C#N)c1 ZINC000006704689 569094620 /nfs/dbraw/zinc/09/46/20/569094620.db2.gz FLYREHJOBWIUPJ-OAQYLSRUSA-N 0 0 422.912 4.953 50 30 HJEARN CN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)cc1 ZINC000006732528 569103604 /nfs/dbraw/zinc/10/36/04/569103604.db2.gz DREWULQQSAZEHY-NRFANRHFSA-N 0 0 419.916 4.687 50 30 HJEARN Cc1ccc([C@@H]2CC(=O)N(Cc3cccc(C#N)c3)C(C)=C2C(=O)OC(C)C)cc1 ZINC000006735860 569104065 /nfs/dbraw/zinc/10/40/65/569104065.db2.gz TZDSNUBXABIXDB-QFIPXVFZSA-N 0 0 402.494 4.608 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006782319 569120446 /nfs/dbraw/zinc/12/04/46/569120446.db2.gz CVPUNFTWQMQUAK-FXAWDEMLSA-N 0 0 411.523 4.629 50 30 HJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000006783454 569120700 /nfs/dbraw/zinc/12/07/00/569120700.db2.gz IHOQVLWJHQMHPZ-JOCHJYFZSA-N 0 0 414.461 4.653 50 30 HJEARN N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C2CC2)cc1 ZINC000064987158 569145328 /nfs/dbraw/zinc/14/53/28/569145328.db2.gz AAEROSWXFRQWKZ-UHFFFAOYSA-N 0 0 404.495 4.605 50 30 HJEARN N#CCCSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 ZINC000006839457 569150306 /nfs/dbraw/zinc/15/03/06/569150306.db2.gz KUGZQENLRCSKFD-UHFFFAOYSA-N 0 0 413.344 4.956 50 30 HJEARN N#Cc1ccc(C(=O)Nc2ccsc2-c2nc(-c3cccc(F)c3)no2)c(F)c1 ZINC000065219401 569197887 /nfs/dbraw/zinc/19/78/87/569197887.db2.gz WMCRTDWAIOABHJ-UHFFFAOYSA-N 0 0 408.389 4.867 50 30 HJEARN Cc1nc(SCC(=O)N(Cc2ccco2)Cc2ccccc2)c(C#N)c(C)c1C ZINC000007097371 569219583 /nfs/dbraw/zinc/21/95/83/569219583.db2.gz ODSDVNHOCNKGBK-UHFFFAOYSA-N 0 0 405.523 4.793 50 30 HJEARN C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc21)C(=O)Nc1cccc(C#N)c1 ZINC000007160775 569226734 /nfs/dbraw/zinc/22/67/34/569226734.db2.gz LIXHWEVWJPXRAK-LLVKDONJSA-N 0 0 402.401 4.640 50 30 HJEARN N#Cc1cccc(O[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000007441522 569239109 /nfs/dbraw/zinc/23/91/09/569239109.db2.gz BDHPQMSTRGOJSH-HXUWFJFHSA-N 0 0 407.813 4.879 50 30 HJEARN C=CCN(Cc1cccs1)Cn1nc(-c2cc(Cl)ccc2OC)[nH]c1=S ZINC000014197691 569258918 /nfs/dbraw/zinc/25/89/18/569258918.db2.gz WKMMSWKVZJJDOS-UHFFFAOYSA-N 0 0 406.964 4.977 50 30 HJEARN COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)Nc3cccc(C)c3)c2)cc1 ZINC000002544480 569288458 /nfs/dbraw/zinc/28/84/58/569288458.db2.gz BBUDEDUHWBFFNF-BUVRLJJBSA-N 0 0 419.506 4.543 50 30 HJEARN N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 ZINC000002151384 569290068 /nfs/dbraw/zinc/29/00/68/569290068.db2.gz QUXIENHVDUTBGI-UHFFFAOYSA-N 0 0 410.838 4.643 50 30 HJEARN COc1ccc2ccccc2c1/C=C1\SC(=Nc2ccccc2)N(N(C)C)C1=O ZINC000252613767 569300978 /nfs/dbraw/zinc/30/09/78/569300978.db2.gz JDXQGZXFXWGHJV-IRZHRRCCSA-N 0 0 403.507 4.929 50 30 HJEARN Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)s2)c1C ZINC000007742623 569306123 /nfs/dbraw/zinc/30/61/23/569306123.db2.gz BCCBPRDKFGKZID-AWEZNQCLSA-N 0 0 409.540 4.890 50 30 HJEARN C=CCOC(=O)c1c(N)n(-c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 ZINC000002211810 569307648 /nfs/dbraw/zinc/30/76/48/569307648.db2.gz RRNIXCDOAGRJRD-UHFFFAOYSA-N 0 0 413.264 4.806 50 30 HJEARN COc1ccc(C=CC(=O)Oc2ccc(C=NNc3ccccc3)cc2OC)cc1 ZINC000252629070 569311426 /nfs/dbraw/zinc/31/14/26/569311426.db2.gz TXVRYMNFPMYUTB-QRPPKTIASA-N 0 0 402.450 4.769 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@H]2c1ccccc1 ZINC000002245016 569323812 /nfs/dbraw/zinc/32/38/12/569323812.db2.gz JSUGDBGMJDAKOB-SFHVURJKSA-N 0 0 412.449 4.552 50 30 HJEARN CCCCCCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc21 ZINC000002265923 569325639 /nfs/dbraw/zinc/32/56/39/569325639.db2.gz JWMZKEHJEXBCMR-UHFFFAOYSA-N 0 0 406.486 4.935 50 30 HJEARN C=CCc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1Cl ZINC000002968960 569364383 /nfs/dbraw/zinc/36/43/83/569364383.db2.gz NFBTUCXQMIQGSW-BRJLIKDPSA-N 0 0 417.296 4.653 50 30 HJEARN CCOC(=O)C1=C(C)N=C2Sc3cc(C#N)c(C#N)cc3N2[C@@H]1c1ccc(C)cc1 ZINC000253471410 569381089 /nfs/dbraw/zinc/38/10/89/569381089.db2.gz RDOVRRITSGJLGB-OAQYLSRUSA-N 0 0 414.490 4.598 50 30 HJEARN O=S(=O)(Oc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)c1ccc(Cl)cc1 ZINC000091302282 569383011 /nfs/dbraw/zinc/38/30/11/569383011.db2.gz KPIWKUAOAZKQBF-WSDLNYQXSA-N 0 0 415.854 4.587 50 30 HJEARN Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)c1 ZINC000000662220 569384033 /nfs/dbraw/zinc/38/40/33/569384033.db2.gz PQRNXFGEZMMGKG-UHFFFAOYSA-N 0 0 417.490 4.697 50 30 HJEARN CO/N=C(/CS(=O)(=O)c1ccccc1)c1sc(-c2ccc(Cl)cc2)nc1C ZINC000008888455 569390787 /nfs/dbraw/zinc/39/07/87/569390787.db2.gz XIMWPTSEBJOAIO-XLNRJJMWSA-N 0 0 420.943 4.596 50 30 HJEARN COc1cc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)cc(OC)c1OC ZINC000012863056 569404165 /nfs/dbraw/zinc/40/41/65/569404165.db2.gz JTRIWTAMUBNYNR-NHDPSOOVSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN CC(=O)O[C@@H](C)[C@]12O[C@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000257355682 571045713 /nfs/dbraw/zinc/04/57/13/571045713.db2.gz BYOXXAISBYDIEU-USHVXQHGSA-N 0 0 416.558 4.580 50 30 HJEARN N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(F)cc2)c1 ZINC000067335418 571079787 /nfs/dbraw/zinc/07/97/87/571079787.db2.gz OBHDJELMWYLWHL-UHFFFAOYSA-N 0 0 406.413 4.884 50 30 HJEARN CCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 ZINC000008601793 571090561 /nfs/dbraw/zinc/09/05/61/571090561.db2.gz GIPPJMNJTHRAAA-UHFFFAOYSA-N 0 0 424.570 4.962 50 30 HJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000008739949 571110436 /nfs/dbraw/zinc/11/04/36/571110436.db2.gz QAILPIQGFGEGQK-NRFANRHFSA-N 0 0 418.449 4.555 50 30 HJEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCCn1ccnc1 ZINC000008844514 571124822 /nfs/dbraw/zinc/12/48/22/571124822.db2.gz YELYUFCYQAVHIF-UHFFFAOYSA-N 0 0 423.860 4.737 50 30 HJEARN C=CC[C@@H](CO)C[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000039929450 571134895 /nfs/dbraw/zinc/13/48/95/571134895.db2.gz PEYHTEZGGFBISE-ATIYNZHBSA-N 0 0 402.534 4.931 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1OC ZINC000009210356 571236846 /nfs/dbraw/zinc/23/68/46/571236846.db2.gz RNMANZPCWYGVSJ-JJFYIABZSA-N 0 0 420.392 4.678 50 30 HJEARN COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000009317689 571247714 /nfs/dbraw/zinc/24/77/14/571247714.db2.gz HLFHPOYTWKLECQ-UHFFFAOYSA-N 0 0 414.490 4.727 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009375290 571252659 /nfs/dbraw/zinc/25/26/59/571252659.db2.gz XPVCBLACBINRAV-SFHVURJKSA-N 0 0 420.292 4.608 50 30 HJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1ccco1 ZINC000009427893 571257912 /nfs/dbraw/zinc/25/79/12/571257912.db2.gz KFYVKQWUMHBIDI-FQEVSTJZSA-N 0 0 423.852 4.720 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009435224 571258743 /nfs/dbraw/zinc/25/87/43/571258743.db2.gz OJJYUAYGQOECKF-FQEVSTJZSA-N 0 0 423.852 4.720 50 30 HJEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O ZINC000009483653 571262149 /nfs/dbraw/zinc/26/21/49/571262149.db2.gz GDWXOBTUMKNTEP-JSKDENIMSA-N 0 0 407.249 4.940 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccco1 ZINC000009576897 571269834 /nfs/dbraw/zinc/26/98/34/571269834.db2.gz FTLHVGHIBRTEEC-UWVJOHFNSA-N 0 0 424.792 4.635 50 30 HJEARN CCCCSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009597533 571272482 /nfs/dbraw/zinc/27/24/82/571272482.db2.gz ALMZQHMHCVZSJW-LJQANCHMSA-N 0 0 412.559 4.837 50 30 HJEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3ccccn3)CC2)c1C(C)C ZINC000004135825 132272125 /nfs/dbraw/zinc/27/21/25/132272125.db2.gz YGHZSMOEEFDPPW-UHFFFAOYSA-N 0 0 410.525 4.513 50 30 HJEARN CCOc1cc(C#N)ccc1OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 ZINC000012815740 132367608 /nfs/dbraw/zinc/36/76/08/132367608.db2.gz SDTVYPKQXDOFCP-OAQYLSRUSA-N 0 0 414.461 4.503 50 30 HJEARN CC(=O)c1c(C)nc2sc3c(nc(N)c(C#N)c3C)c2c1-c1ccc([N+](=O)[O-])cc1 ZINC000020188390 518237094 /nfs/dbraw/zinc/23/70/94/518237094.db2.gz GFCUOFTVFPEXLW-UHFFFAOYSA-N 0 0 417.450 4.693 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O ZINC000001138260 518265297 /nfs/dbraw/zinc/26/52/97/518265297.db2.gz SLSGFTUXKWWUBS-XDHOZWIPSA-N 0 0 413.882 4.597 50 30 HJEARN C#CCN1c2ccc(C(C)C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032072023 518270559 /nfs/dbraw/zinc/27/05/59/518270559.db2.gz VSVUWTWIIJVCMO-AREMUKBSSA-N 0 0 424.504 4.562 50 30 HJEARN C=C(C)CN(CC)C(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 ZINC000032178907 518597094 /nfs/dbraw/zinc/59/70/94/518597094.db2.gz WCAFYYWGCDYMRS-UHFFFAOYSA-N 0 0 415.331 4.669 50 30 HJEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1ccnc(Cl)c1 ZINC000020731583 518613121 /nfs/dbraw/zinc/61/31/21/518613121.db2.gz NLJAVKWDOBMKBW-UHFFFAOYSA-N 0 0 412.873 4.676 50 30 HJEARN C=CCCC(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 ZINC000012279332 518692956 /nfs/dbraw/zinc/69/29/56/518692956.db2.gz AFLFLEYFNKGHBZ-QHCPKHFHSA-N 0 0 411.517 4.921 50 30 HJEARN C=CCN(C(=O)c1ccc2nc(CC)c(CC)nc2c1)c1nc2c(s1)CCCC2 ZINC000023688551 518738771 /nfs/dbraw/zinc/73/87/71/518738771.db2.gz GZQMRBIRBRNJQV-UHFFFAOYSA-N 0 0 406.555 4.923 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)SC1=S ZINC000001179909 518834020 /nfs/dbraw/zinc/83/40/20/518834020.db2.gz LZGZKPULZGSYMG-DEDYPNTBSA-N 0 0 411.548 4.970 50 30 HJEARN CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I ZINC000040564615 518839605 /nfs/dbraw/zinc/83/96/05/518839605.db2.gz OTPKJIQWGFXCAN-UHFFFAOYSA-N 0 0 412.149 4.529 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3ccc(C)cc3C)cc2-c2ccccc2S1(=O)=O ZINC000033271883 518875869 /nfs/dbraw/zinc/87/58/69/518875869.db2.gz XBCCPQOJFIEAJQ-UHFFFAOYSA-N 0 0 418.518 4.917 50 30 HJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC ZINC000020892409 519050057 /nfs/dbraw/zinc/05/00/57/519050057.db2.gz LRUMXVKGJAKCJS-JOCHJYFZSA-N 0 0 421.522 4.529 50 30 HJEARN C=CCOc1cccc2c1cc(C(=O)N1C[C@@H](C)O[C@H](C)C1)n2Cc1cccc(F)c1 ZINC000035912917 519064523 /nfs/dbraw/zinc/06/45/23/519064523.db2.gz YSHBOPIECGLSRN-QZTJIDSGSA-N 0 0 422.500 4.643 50 30 HJEARN C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1C1CC1 ZINC000036229488 519245946 /nfs/dbraw/zinc/24/59/46/519245946.db2.gz ZUVBZZBPCFLVOR-UHFFFAOYSA-N 0 0 414.556 4.775 50 30 HJEARN CC(=O)/N=C1\NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)S1 ZINC000016157578 519356133 /nfs/dbraw/zinc/35/61/33/519356133.db2.gz VXIBLCVIGYUNIL-RQZCQDPDSA-N 0 0 421.305 4.679 50 30 HJEARN CCCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000032828645 520228408 /nfs/dbraw/zinc/22/84/08/520228408.db2.gz GADIGZKNWYEGAB-HXUWFJFHSA-N 0 0 408.527 4.579 50 30 HJEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000012532734 520515788 /nfs/dbraw/zinc/51/57/88/520515788.db2.gz XFFPHGFDABFWAQ-VZCXRCSSSA-N 0 0 415.540 4.597 50 30 HJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(Br)cc1 ZINC000006892381 520621551 /nfs/dbraw/zinc/62/15/51/520621551.db2.gz FJLZGSJYIFFESK-LICLKQGHSA-N 0 0 416.271 4.743 50 30 HJEARN CCCCSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850763 520979217 /nfs/dbraw/zinc/97/92/17/520979217.db2.gz NLMRIDJFGIBRHI-GOSISDBHSA-N 0 0 400.523 4.968 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1F ZINC000008385175 521529230 /nfs/dbraw/zinc/52/92/30/521529230.db2.gz FWCFRFRSABWJQZ-BJUXRVGASA-N 0 0 419.909 4.768 50 30 HJEARN CCCn1c2cc(C(F)(F)F)ccc2nc1SCC(=O)N[C@](C)(C#N)C(C)C ZINC000024167465 521635966 /nfs/dbraw/zinc/63/59/66/521635966.db2.gz AHYPWCJURMDYNW-GOSISDBHSA-N 0 0 412.481 4.612 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(F)c2)Nc2ccccc2CC)c(C)n1 ZINC000032972980 521650697 /nfs/dbraw/zinc/65/06/97/521650697.db2.gz DUFVGQRVKJKPDI-UHFFFAOYSA-N 0 0 421.520 4.701 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972876 521650783 /nfs/dbraw/zinc/65/07/83/521650783.db2.gz RTURQKNQTSWQMV-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN CCc1ccccc1NC(=NC(=O)c1ccccc1)NCCc1c(C)nn(CC)c1C ZINC000032973341 521850873 /nfs/dbraw/zinc/85/08/73/521850873.db2.gz UOPRGKXKFKLYMB-UHFFFAOYSA-N 0 0 417.557 4.523 50 30 HJEARN COC(=O)c1sc2ncc(C(=O)/C=C/c3csc(-c4ccccn4)n3)cc2c1C ZINC000058407356 522435875 /nfs/dbraw/zinc/43/58/75/522435875.db2.gz LRVIEZMPOYZFBE-VOTSOKGWSA-N 0 0 421.503 4.806 50 30 HJEARN COC(=O)CC(C)(C)CC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 ZINC000328591583 522921741 /nfs/dbraw/zinc/92/17/41/522921741.db2.gz YKZVRNGPNCMUIF-UHFFFAOYSA-N 0 0 412.309 4.535 50 30 HJEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c2cc(OC)ccc21 ZINC000028182814 523308070 /nfs/dbraw/zinc/30/80/70/523308070.db2.gz AQFIOECKMYMLRL-FMCGGJTJSA-N 0 0 418.493 4.587 50 30 HJEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc1Br ZINC000009334725 523454685 /nfs/dbraw/zinc/45/46/85/523454685.db2.gz SXZJAESHMPBEJS-DJKKODMXSA-N 0 0 423.723 4.541 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(C)cc2)c1C ZINC000032972186 523638754 /nfs/dbraw/zinc/63/87/54/523638754.db2.gz CSFDUTWYNCYATE-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CN1c2ccccc2/C(=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)C1=O ZINC000015018513 524033688 /nfs/dbraw/zinc/03/36/88/524033688.db2.gz SOXLRZVBMFWGKR-IEMXZINYSA-N 0 0 411.486 4.842 50 30 HJEARN CCc1cccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984183 524071502 /nfs/dbraw/zinc/07/15/02/524071502.db2.gz HWXNLEPUZUPHPF-UHFFFAOYSA-N 0 0 419.502 4.907 50 30 HJEARN COc1ccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)cc1Cc1ccccc1 ZINC000023885283 524486950 /nfs/dbraw/zinc/48/69/50/524486950.db2.gz UXNLMXBJUIRCLB-UHFFFAOYSA-N 0 0 416.525 4.584 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2cccs2)cc1C ZINC000064775581 525254904 /nfs/dbraw/zinc/25/49/04/525254904.db2.gz DYMUIZCVALLRAA-NRFANRHFSA-N 0 0 418.522 4.836 50 30 HJEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccccc3Cl)c2)cc1 ZINC000000657636 525516748 /nfs/dbraw/zinc/51/67/48/525516748.db2.gz IFGOSAGQDBTFQS-OEAKJJBVSA-N 0 0 414.914 4.540 50 30 HJEARN COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1OC ZINC000015934679 525910823 /nfs/dbraw/zinc/91/08/23/525910823.db2.gz MXTLLQMWRHTBRB-UHFFFAOYSA-N 0 0 418.518 4.999 50 30 HJEARN Cc1ccc2c(c1)/C(=N/OC(=O)CC(C)C)C(=O)N2Cc1cccc(C(F)(F)F)c1 ZINC000001397282 526137640 /nfs/dbraw/zinc/13/76/40/526137640.db2.gz QGNKICAYHIEFPG-QOMWVZHYSA-N 0 0 418.415 4.854 50 30 HJEARN C[C@@H](c1cccs1)N(C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 ZINC000032824030 526142624 /nfs/dbraw/zinc/14/26/24/526142624.db2.gz UTXAKMWAPQAEOH-KRWDZBQOSA-N 0 0 418.566 4.921 50 30 HJEARN CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2)o1 ZINC000036611467 526227251 /nfs/dbraw/zinc/22/72/51/526227251.db2.gz NKAFFDDMCKPTLM-SRZZPIQSSA-N 0 0 414.874 4.968 50 30 HJEARN Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000043190534 526317039 /nfs/dbraw/zinc/31/70/39/526317039.db2.gz JMOUVAGXSNKBFJ-MFKUBSTISA-N 0 0 415.497 4.999 50 30 HJEARN N#CCSc1ccccc1NC(=O)CN(c1ccccc1)C1Cc2ccccc2C1 ZINC000072309004 526477046 /nfs/dbraw/zinc/47/70/46/526477046.db2.gz PRUBXVNXDCIGHE-UHFFFAOYSA-N 0 0 413.546 4.915 50 30 HJEARN N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F ZINC000013143113 526480480 /nfs/dbraw/zinc/48/04/80/526480480.db2.gz WWZPQCDNQYPEIV-SNVBAGLBSA-N 0 0 419.737 4.583 50 30 HJEARN N#Cc1cccc(COc2cccc(/C=C3\S/C(=N/C4CCCC4)NC3=O)c2)c1 ZINC000040139720 526710458 /nfs/dbraw/zinc/71/04/58/526710458.db2.gz RKWAMWUDJRBKLQ-BKUYFWCQSA-N 0 0 403.507 4.640 50 30 HJEARN O=C(c1cccs1)C1C(C(F)(F)F)=Nc2ncnn2[C@H]1c1ccc(Cl)cc1 ZINC000010272173 526832121 /nfs/dbraw/zinc/83/21/21/526832121.db2.gz MIDYBWFKYXKAIE-ZDUSSCGKSA-N 0 0 410.808 4.707 50 30 HJEARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008396244 527129870 /nfs/dbraw/zinc/12/98/70/527129870.db2.gz JEOITWUFAGFDNZ-UHFFFAOYSA-N 0 0 418.599 4.655 50 30 HJEARN NC1=C(c2nc(-c3ccc(-c4ccccc4)cc3)cs2)C(=O)CN1Cc1ccccn1 ZINC000034769703 527135705 /nfs/dbraw/zinc/13/57/05/527135705.db2.gz RJQIZLWMJATEOA-UHFFFAOYSA-N 0 0 424.529 4.584 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1cc(C)ccc1C ZINC000032972346 527629438 /nfs/dbraw/zinc/62/94/38/527629438.db2.gz HAOYUHDRMDHOSS-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 ZINC000033420523 527657720 /nfs/dbraw/zinc/65/77/20/527657720.db2.gz FUOLQLBIDSAFPJ-WCKUGHEZSA-N 0 0 417.892 4.747 50 30 HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1)c1ccc(F)cc1 ZINC000032943185 527659723 /nfs/dbraw/zinc/65/97/23/527659723.db2.gz HGOSCFNDTZONOB-UHFFFAOYSA-N 0 0 400.457 4.748 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2cc(OC)ccc2c1 ZINC000000627166 557023220 /nfs/dbraw/zinc/02/32/20/557023220.db2.gz OCDSULMXCIIXDX-JOCHJYFZSA-N 0 0 405.494 4.625 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1 ZINC000000702985 557062444 /nfs/dbraw/zinc/06/24/44/557062444.db2.gz IIUBZEVSUFAZTE-NRFANRHFSA-N 0 0 415.401 4.510 50 30 HJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)no1 ZINC000000708124 557064911 /nfs/dbraw/zinc/06/49/11/557064911.db2.gz LSZPDBWPNHQXLU-FQEVSTJZSA-N 0 0 420.440 4.894 50 30 HJEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000836144 557096515 /nfs/dbraw/zinc/09/65/15/557096515.db2.gz ZCCMBQJRBBVELA-INIZCTEOSA-N 0 0 406.663 4.592 50 30 HJEARN O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@H](c3ccc(Br)cc3)[C@@H]12 ZINC000000854383 557102114 /nfs/dbraw/zinc/10/21/14/557102114.db2.gz CHEPCDKUSNNHAA-AZUAARDMSA-N 0 0 406.279 4.855 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1 ZINC000000855637 557102554 /nfs/dbraw/zinc/10/25/54/557102554.db2.gz FWXKNAFJXTXYCL-DVECYGJZSA-N 0 0 417.505 4.538 50 30 HJEARN COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000001185176 557233159 /nfs/dbraw/zinc/23/31/59/557233159.db2.gz MWAZHQOQTHQQNY-HCGXMYGOSA-N 0 0 411.676 4.708 50 30 HJEARN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)NCc1ccccc1 ZINC000001242706 557250734 /nfs/dbraw/zinc/25/07/34/557250734.db2.gz KXEAHLJDXFWZHE-TYGLDRHGSA-N 0 0 415.518 4.529 50 30 HJEARN CCCCN1C(=O)C(=O)C2C(c3ccccc3)=Nc3ccccc3N[C@@]21c1ccccc1 ZINC000002052690 557301615 /nfs/dbraw/zinc/30/16/15/557301615.db2.gz WJHILRCZBQFECR-HHHXNRCGSA-N 0 0 423.516 5.000 50 30 HJEARN CCCCCCCC(=O)Oc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000002079023 557308809 /nfs/dbraw/zinc/30/88/09/557308809.db2.gz GPRALVZGZOPTGZ-UHFFFAOYSA-N 0 0 410.426 4.661 50 30 HJEARN Cc1cc(C)nc(N=C(NC(=O)Nc2cccc(Cl)c2)Nc2ccccc2C)n1 ZINC000002291145 557334944 /nfs/dbraw/zinc/33/49/44/557334944.db2.gz BFFVGTOFVKTLOK-UHFFFAOYSA-N 0 0 408.893 4.977 50 30 HJEARN Fc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000002506412 557353510 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50 30 HJEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1c(Cl)cccc1Cl ZINC000004391727 557551170 /nfs/dbraw/zinc/55/11/70/557551170.db2.gz HRXSQODZJNPXCP-UHFFFAOYSA-N 0 0 408.068 4.543 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3ccc(F)cc3)C12 ZINC000004575894 557569142 /nfs/dbraw/zinc/56/91/42/557569142.db2.gz JICYACMGBSPISS-HXUWFJFHSA-N 0 0 406.486 4.732 50 30 HJEARN COc1cc(C(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc(OC)c1OC ZINC000004695678 557582398 /nfs/dbraw/zinc/58/23/98/557582398.db2.gz XTUWFXZJGOVEPA-SDNWHVSQSA-N 0 0 417.461 4.861 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CC)sc1SCC ZINC000004755554 557593573 /nfs/dbraw/zinc/59/35/73/557593573.db2.gz FALFPCMSAMBUDA-SFHVURJKSA-N 0 0 405.585 4.954 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(Cl)c2)C1=O ZINC000004758497 557595225 /nfs/dbraw/zinc/59/52/25/557595225.db2.gz OMENOCHVFXDQCQ-ATVHPVEESA-N 0 0 415.898 4.892 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(N3CCCC3)cc2)C1=O ZINC000004845663 557605657 /nfs/dbraw/zinc/60/56/57/557605657.db2.gz DWGZXWMWQSNIHW-SILNSSARSA-N 0 0 420.534 4.830 50 30 HJEARN O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915705 557613959 /nfs/dbraw/zinc/61/39/59/557613959.db2.gz UQZUOWTUGFVROZ-XJKSGUPXSA-N 0 0 403.375 4.849 50 30 HJEARN COc1ccc(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(OC)c1 ZINC000004990065 557622077 /nfs/dbraw/zinc/62/20/77/557622077.db2.gz LDRIPQNQPLWEEX-PCLIKHOPSA-N 0 0 411.465 4.669 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C)s1 ZINC000004997494 557623015 /nfs/dbraw/zinc/62/30/15/557623015.db2.gz CSMXMKZRGCTLGI-OYHNWAKOSA-N 0 0 411.498 4.730 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000005059290 557632146 /nfs/dbraw/zinc/63/21/46/557632146.db2.gz KKRITVXSQIJHDQ-NRFANRHFSA-N 0 0 409.482 4.559 50 30 HJEARN COc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 ZINC000005063799 557633239 /nfs/dbraw/zinc/63/32/39/557633239.db2.gz HPUCOGPPIJWHEZ-QFIPXVFZSA-N 0 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CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005883961 557679248 /nfs/dbraw/zinc/67/92/48/557679248.db2.gz SCYQXHZGBFEDOF-OAHLLOKOSA-N 0 0 401.557 4.534 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006783121 557720789 /nfs/dbraw/zinc/72/07/89/557720789.db2.gz CYIHCEXJVBQAFQ-GOSISDBHSA-N 0 0 414.845 4.627 50 30 HJEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCc1ccccc1 ZINC000006786992 557721206 /nfs/dbraw/zinc/72/12/06/557721206.db2.gz RBCUJXNEDHGTOQ-QHCPKHFHSA-N 0 0 413.473 4.516 50 30 biogenic HJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 ZINC000008858104 557812273 /nfs/dbraw/zinc/81/22/73/557812273.db2.gz MMNDOROPCUFODY-FQEVSTJZSA-N 0 0 420.490 4.715 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009012953 557819075 /nfs/dbraw/zinc/81/90/75/557819075.db2.gz IUWUDSUVNISLAF-OAQYLSRUSA-N 0 0 403.409 4.617 50 30 HJEARN COc1ccc(C(=N)NOC(=O)N2c3ccccc3Sc3ccccc32)cc1OC ZINC000009380316 557841116 /nfs/dbraw/zinc/84/11/16/557841116.db2.gz XKHZMWGWGIDBML-UHFFFAOYSA-N 0 0 421.478 4.764 50 30 HJEARN COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000009482682 557844070 /nfs/dbraw/zinc/84/40/70/557844070.db2.gz DDLRIJCIMLLXKK-XMMPIXPASA-N 0 0 404.510 4.784 50 30 HJEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000009483142 557844074 /nfs/dbraw/zinc/84/40/74/557844074.db2.gz UAIUOTRPGSRUSP-HSZRJFAPSA-N 0 0 423.944 4.702 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 ZINC000019761503 558276684 /nfs/dbraw/zinc/27/66/84/558276684.db2.gz ZVWSSVIBEGVRFU-JPYJTQIMSA-N 0 0 405.469 4.750 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(Cl)c1Cl ZINC000019840638 558294049 /nfs/dbraw/zinc/29/40/49/558294049.db2.gz UWEIBUSUDQUBEI-INIZCTEOSA-N 0 0 400.261 4.735 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccnc1 ZINC000019848611 558294866 /nfs/dbraw/zinc/29/48/66/558294866.db2.gz DLUAXWKOWKVCSL-JTSKRJEESA-N 0 0 422.912 4.660 50 30 HJEARN COc1ccc(C(=N)NOC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCCC1 ZINC000012367381 558388514 /nfs/dbraw/zinc/38/85/14/558388514.db2.gz MTFZFKJROHSATK-UHFFFAOYSA-N 0 0 422.403 4.513 50 30 HJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2)cc1 ZINC000013212202 558525923 /nfs/dbraw/zinc/52/59/23/558525923.db2.gz NKOSMOJEHMAVRQ-JOCHJYFZSA-N 0 0 415.445 4.623 50 30 HJEARN CCCCCCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1OC ZINC000004424095 558543830 /nfs/dbraw/zinc/54/38/30/558543830.db2.gz LXGJCKGWBWSMBW-QFIPXVFZSA-N 0 0 424.545 4.904 50 30 HJEARN COc1cccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1OC ZINC000013787518 558593696 /nfs/dbraw/zinc/59/36/96/558593696.db2.gz MIFJVEARJBFIAW-DHDCSXOGSA-N 0 0 408.401 4.614 50 30 HJEARN Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013881527 558599680 /nfs/dbraw/zinc/59/96/80/558599680.db2.gz MYBXJGOMQFVWNT-UDWIEESQSA-N 0 0 418.478 4.894 50 30 HJEARN CCCCCCOc1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1 ZINC000004512417 558625659 /nfs/dbraw/zinc/62/56/59/558625659.db2.gz HLUPQTXIEYPHPU-YZSQISJMSA-N 0 0 408.502 4.577 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21 ZINC000004555114 558709023 /nfs/dbraw/zinc/70/90/23/558709023.db2.gz DQYZZVZWMDUJFV-FOHRATBMSA-N 0 0 411.501 4.526 50 30 HJEARN Cc1ccc(/N=C/c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1 ZINC000003082805 558747715 /nfs/dbraw/zinc/74/77/15/558747715.db2.gz GNBKTUZNSWXLDH-LPYMAVHISA-N 0 0 405.366 4.781 50 30 HJEARN C/C(=N\Nc1ncc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)s1)c1ccccc1 ZINC000004575321 558751132 /nfs/dbraw/zinc/75/11/32/558751132.db2.gz KLEPKQOLAOESNX-WSDLNYQXSA-N 0 0 406.423 4.661 50 30 HJEARN O=C1/C(=N\NC(=S)Nc2ccccc2)c2ccccc2N1Cc1ccc(Cl)cc1 ZINC000015777574 558752591 /nfs/dbraw/zinc/75/25/91/558752591.db2.gz MSWHYUQJBJDUDY-QQTULTPQSA-N 0 0 420.925 4.578 50 30 HJEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1ccc(Cl)c(Cl)c1 ZINC000015987714 558765642 /nfs/dbraw/zinc/76/56/42/558765642.db2.gz VMWVYUDRQDYCBN-UFFVCSGVSA-N 0 0 415.309 4.813 50 30 HJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)CC(C)(C)C ZINC000004588421 558787677 /nfs/dbraw/zinc/78/76/77/558787677.db2.gz KBUNWDGVGQLSOZ-UHFFFAOYSA-N 0 0 410.558 4.610 50 30 HJEARN Cc1cccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000016779328 558806626 /nfs/dbraw/zinc/80/66/26/558806626.db2.gz AGBXMOPXOILCHX-QGZVFWFLSA-N 0 0 409.555 4.779 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000016944799 558809705 /nfs/dbraw/zinc/80/97/05/558809705.db2.gz SVQSYVYMMWHYPY-QHCPKHFHSA-N 0 0 413.473 4.782 50 30 HJEARN COc1cccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000017016310 558811852 /nfs/dbraw/zinc/81/18/52/558811852.db2.gz NBZPPJQYGIWMNQ-NRFANRHFSA-N 0 0 416.481 4.592 50 30 HJEARN O=S(=O)(N=C(Nc1ccccc1)c1ccccc1Br)c1ccccc1 ZINC000018029427 558829732 /nfs/dbraw/zinc/82/97/32/558829732.db2.gz NBVKXWYMMOHLLB-UHFFFAOYSA-N 0 0 415.312 4.697 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccsc2)c1 ZINC000018116347 558831471 /nfs/dbraw/zinc/83/14/71/558831471.db2.gz YPPCCLFUOQYISQ-FQEVSTJZSA-N 0 0 407.539 4.694 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2C)c1 ZINC000018212671 558833880 /nfs/dbraw/zinc/83/38/80/558833880.db2.gz LZZGEGUSDFDLPY-QHCPKHFHSA-N 0 0 415.537 4.941 50 30 HJEARN Cc1ccsc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O ZINC000013776469 558868445 /nfs/dbraw/zinc/86/84/45/558868445.db2.gz HUVDGEMJYDYSNR-NDENLUEZSA-N 0 0 406.459 4.795 50 30 HJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCc4ccccc4F)ccc3C2=O)cc1 ZINC000013777104 558868461 /nfs/dbraw/zinc/86/84/61/558868461.db2.gz NDFHPINWGMZLEE-UUYOSTAYSA-N 0 0 404.393 4.808 50 30 HJEARN COc1ccccc1OCCCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004676874 558888884 /nfs/dbraw/zinc/88/88/84/558888884.db2.gz GYLLYNQTSCHUOW-JJIBRWJFSA-N 0 0 421.453 4.897 50 30 HJEARN C=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C ZINC000004708203 558913897 /nfs/dbraw/zinc/91/38/97/558913897.db2.gz NOERUYRJLFIFRZ-XMMPIXPASA-N 0 0 420.465 4.744 50 30 HJEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccnc3)sc3c2CCC3)cc1 ZINC000004723894 558922791 /nfs/dbraw/zinc/92/27/91/558922791.db2.gz YVNNMRHFGZTGEE-AFUMVMLFSA-N 0 0 419.506 4.811 50 30 HJEARN Cc1cc(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)c(C)n1-c1ccc(C)c(C)c1 ZINC000060376245 558942352 /nfs/dbraw/zinc/94/23/52/558942352.db2.gz RDZAVXPGHUTORQ-UHFFFAOYSA-N 0 0 409.489 4.780 50 30 HJEARN O=C1/C(=C/c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C\c1ccc(F)cc1 ZINC000096402512 558942526 /nfs/dbraw/zinc/94/25/26/558942526.db2.gz YMFFSJWSBVHAKU-ADYPVIEZSA-N 0 0 402.444 4.912 50 30 HJEARN CCCCCCCC(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000097999294 559012570 /nfs/dbraw/zinc/01/25/70/559012570.db2.gz HPKCCLOCJHZFEJ-QHCPKHFHSA-N 0 0 408.546 4.711 50 30 HJEARN Cc1cc(C)n(C(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)n1 ZINC000004734599 559034105 /nfs/dbraw/zinc/03/41/05/559034105.db2.gz VBDXIRLNDXGQLH-UHFFFAOYSA-N 0 0 406.555 4.667 50 30 HJEARN COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000004776879 559060738 /nfs/dbraw/zinc/06/07/38/559060738.db2.gz VWGZOMFWOXIYNV-UHFFFAOYSA-N 0 0 405.317 4.830 50 30 HJEARN CCCCOc1ccc([C@H]2c3c(N)c(C#N)sc3N=C(C)C2C(=O)OCC)cc1 ZINC000004813633 559073871 /nfs/dbraw/zinc/07/38/71/559073871.db2.gz HCZKBWKBCSAWMF-GOSISDBHSA-N 0 0 411.527 4.775 50 30 HJEARN CNC(=O)C(=NNc1ccc(OC)cc1)c1nc(C)c(N=Nc2ccc(C)cc2)s1 ZINC000016949171 559087172 /nfs/dbraw/zinc/08/71/72/559087172.db2.gz JIGOYJWAGZANIZ-MEESDTILSA-N 0 0 422.514 4.746 50 30 HJEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccccc3Cl)N(C)C1=O)S2 ZINC000103751851 559156963 /nfs/dbraw/zinc/15/69/63/559156963.db2.gz KSFALLYKLXUHET-DWNWEZKESA-N 0 0 417.943 4.953 50 30 HJEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 ZINC000072370079 559186446 /nfs/dbraw/zinc/18/64/46/559186446.db2.gz MGLOKVJQWDSLIY-OEAKJJBVSA-N 0 0 402.560 4.608 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(CC)cc2)CC1=O ZINC000004910664 559202433 /nfs/dbraw/zinc/20/24/33/559202433.db2.gz VGQPXZYUACZGQZ-NRFANRHFSA-N 0 0 417.553 4.960 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccccc1Cl ZINC000004919874 559204831 /nfs/dbraw/zinc/20/48/31/559204831.db2.gz QJSXAYJQAYXDTA-HTAPYJJXSA-N 0 0 414.885 4.677 50 30 HJEARN CC[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004940639 559213534 /nfs/dbraw/zinc/21/35/34/559213534.db2.gz AETFSMINIPKYHT-JOHJSAGNSA-N 0 0 401.919 4.593 50 30 HJEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1)C(F)(F)F ZINC000004971906 559221015 /nfs/dbraw/zinc/22/10/15/559221015.db2.gz DFTMOOCZBBTDGG-SZEUEKNRSA-N 0 0 404.388 4.527 50 30 HJEARN N#C/C(=N/Nc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000004995884 559225906 /nfs/dbraw/zinc/22/59/06/559225906.db2.gz BPFPMAHUQONIAH-XYGWBWBKSA-N 0 0 406.854 4.910 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000005012693 559228176 /nfs/dbraw/zinc/22/81/76/559228176.db2.gz GJZDCULTIAFIPG-NRFANRHFSA-N 0 0 409.482 4.559 50 30 HJEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2)CC1 ZINC000005138866 559250984 /nfs/dbraw/zinc/25/09/84/559250984.db2.gz KPGGXAFENXKKAY-UHFFFAOYSA-N 0 0 407.521 4.723 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2ccccc2F)cc1 ZINC000011914459 559267583 /nfs/dbraw/zinc/26/75/83/559267583.db2.gz IHKBDGOONWIVEV-NRFANRHFSA-N 0 0 409.457 4.769 50 30 HJEARN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C ZINC000004245706 560197851 /nfs/dbraw/zinc/19/78/51/560197851.db2.gz UWFYSQMTEOIJJG-OQSDRYHISA-N 0 0 416.945 4.608 50 30 in-vitro HJEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O ZINC000005218225 560543940 /nfs/dbraw/zinc/54/39/40/560543940.db2.gz FIAVQJGHLKOXFX-ZGWJWYQGSA-N 0 0 400.430 4.910 50 30 HJEARN Cc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=CC=Cc3ccccc3)C2=O)cc1 ZINC000206227274 560554867 /nfs/dbraw/zinc/55/48/67/560554867.db2.gz BZMBRHILMNRGPH-TUYPZYLMSA-N 0 0 423.512 4.958 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCc4ccccc4C3)c(=O)oc2c1 ZINC000062001453 560565818 /nfs/dbraw/zinc/56/58/18/560565818.db2.gz GVIAGVPFNGRRFR-UHFFFAOYSA-N 0 0 417.505 4.574 50 30 biogenic HJEARN C=CCOc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196490 560782556 /nfs/dbraw/zinc/78/25/56/560782556.db2.gz LZRKYTJMVFVEHD-LIRRHRJNSA-N 0 0 419.506 4.700 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccn4)nn3[C@H]2c2ccsc2)C1 ZINC000018200036 560782950 /nfs/dbraw/zinc/78/29/50/560782950.db2.gz MMJYXDITMUOPFW-SFHVURJKSA-N 0 0 423.567 4.685 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@@H]3c2ccccc2)cc1OC ZINC000018200073 560782961 /nfs/dbraw/zinc/78/29/61/560782961.db2.gz KIWFBUFPDIZXDP-SBUREZEXSA-N 0 0 415.493 4.694 50 30 HJEARN CC(C)n1c(SCc2ccccc2C#N)nnc1-c1ccc2c(c1)OCCCO2 ZINC000101151877 560786983 /nfs/dbraw/zinc/78/69/83/560786983.db2.gz QUFNTNCGWLKRGE-UHFFFAOYSA-N 0 0 406.511 4.851 50 30 HJEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)C1=O ZINC000101661148 560798124 /nfs/dbraw/zinc/79/81/24/560798124.db2.gz WRTJSHAZIMXELZ-AVRWGWEMSA-N 0 0 423.557 4.688 50 30 HJEARN O=C(Nc1ccc(F)cc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000102055122 560806212 /nfs/dbraw/zinc/80/62/12/560806212.db2.gz GZFIGEVXHMSLCK-UHFFFAOYSA-N 0 0 419.165 4.663 50 30 HJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 ZINC000102369250 560809835 /nfs/dbraw/zinc/80/98/35/560809835.db2.gz HDPNDEHDVIGDSV-NHFXJNLRSA-N 0 0 420.490 4.557 50 30 HJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000102519331 560815646 /nfs/dbraw/zinc/81/56/46/560815646.db2.gz VUYZPHDUFOSYIG-WOOAAIBNSA-N 0 0 416.458 4.824 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859909 560831313 /nfs/dbraw/zinc/83/13/13/560831313.db2.gz GPKOCADLLARVFW-SADKCHQCSA-N 0 0 422.481 4.905 50 30 HJEARN CCCCCCCCC(=O)N[C@H](C)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000102996293 560836232 /nfs/dbraw/zinc/83/62/32/560836232.db2.gz SPKAKLICHVKKMH-MRXNPFEDSA-N 0 0 402.564 4.707 50 30 HJEARN CCCCCCCC(=O)N1CCN(c2nc(CC)nc3sc(C)c(C)c32)CC1 ZINC000102992366 560836582 /nfs/dbraw/zinc/83/65/82/560836582.db2.gz SZOUAOMFGXHWQA-UHFFFAOYSA-N 0 0 402.608 4.880 50 30 HJEARN O=C(C(Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)=Nc1ccccc1)c1ccccc1 ZINC000103774103 560844355 /nfs/dbraw/zinc/84/43/55/560844355.db2.gz XBJMAEKOCQGVMX-PXLXIMEGSA-N 0 0 411.421 4.511 50 30 HJEARN C[C@@H]1CS/C(=C(/C(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)c2ccccc2)S1 ZINC000103988794 560846076 /nfs/dbraw/zinc/84/60/76/560846076.db2.gz MDHMZIAUYCNGQE-CAGHZDGASA-N 0 0 410.516 4.961 50 30 HJEARN COc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccccn2)c1 ZINC000046125484 568428526 /nfs/dbraw/zinc/42/85/26/568428526.db2.gz UGTOGNZGGKFTOI-UHFFFAOYSA-N 0 0 416.525 4.786 50 30 HJEARN COc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1ccccn1 ZINC000046126092 568428643 /nfs/dbraw/zinc/42/86/43/568428643.db2.gz QAEDSWRXOJOWIY-UHFFFAOYSA-N 0 0 416.525 4.786 50 30 HJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1cccnc1 ZINC000046127410 568428798 /nfs/dbraw/zinc/42/87/98/568428798.db2.gz NVZNEOZAZAQLQK-UHFFFAOYSA-N 0 0 422.916 4.759 50 30 HJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCc1cccnc1 ZINC000046127126 568428813 /nfs/dbraw/zinc/42/88/13/568428813.db2.gz SNVXGFFZOQUYJF-UHFFFAOYSA-N 0 0 408.889 4.532 50 30 HJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2cccnc2)cc1 ZINC000046127847 568428904 /nfs/dbraw/zinc/42/89/04/568428904.db2.gz NVOPYNPZHRMINZ-UHFFFAOYSA-N 0 0 416.525 4.786 50 30 HJEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C(C)C)c2)cc1 ZINC000046133288 568429524 /nfs/dbraw/zinc/42/95/24/568429524.db2.gz AVVDTUSTYDAPEY-JOCHJYFZSA-N 0 0 409.530 4.586 50 30 HJEARN C[C@H]1CCc2nc(SCC(=O)NCc3ccccc3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663973 568460314 /nfs/dbraw/zinc/46/03/14/568460314.db2.gz FLPMWCAMOFXNJU-ZDUSSCGKSA-N 0 0 419.472 4.505 50 30 HJEARN O=C1CCCC2=Nc3nc(-c4ccccc4)nn3[C@H](c3cccc(Br)c3)C12 ZINC000000723976 568466474 /nfs/dbraw/zinc/46/64/74/568466474.db2.gz XPCWGLJGWYETHV-LJQANCHMSA-N 0 0 421.298 4.730 50 30 HJEARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000024854835 568471857 /nfs/dbraw/zinc/47/18/57/568471857.db2.gz UZQOVWOABNGOHL-UHFFFAOYSA-N 0 0 419.481 4.559 50 30 HJEARN COc1cccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CCC3)c1O ZINC000012348447 568495414 /nfs/dbraw/zinc/49/54/14/568495414.db2.gz IVOWCPIUZVNHTB-JOCHJYFZSA-N 0 0 415.493 4.768 50 30 HJEARN Cc1cc(NCC(=O)Nc2cccc(Cl)c2C)n2c3ccccc3nc2c1C#N ZINC000024949912 568498179 /nfs/dbraw/zinc/49/81/79/568498179.db2.gz QOCDZCPEPHAYRP-UHFFFAOYSA-N 0 0 403.873 4.680 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1O ZINC000002852485 568509905 /nfs/dbraw/zinc/50/99/05/568509905.db2.gz NMRIAKPRFILKBF-UHFFFAOYSA-N 0 0 414.918 4.529 50 30 HJEARN COc1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C ZINC000000838367 568515673 /nfs/dbraw/zinc/51/56/73/568515673.db2.gz FMQJCSAYZFGWOA-UHFFFAOYSA-N 0 0 405.479 4.750 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)Nc1ccccc1-2 ZINC000003001313 568607521 /nfs/dbraw/zinc/60/75/21/568607521.db2.gz QJYZXEAVAFRDIA-YFPIXMDGSA-N 0 0 404.495 4.669 50 30 HJEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000020533359 568629555 /nfs/dbraw/zinc/62/95/55/568629555.db2.gz DYTFLIAWMGWJQD-XKZIYDEJSA-N 0 0 416.433 4.549 50 30 HJEARN N#Cc1cccc(N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1 ZINC000095519463 568635431 /nfs/dbraw/zinc/63/54/31/568635431.db2.gz CUKNKSHXFIIUDK-IBGZPJMESA-N 0 0 400.457 4.614 50 30 HJEARN CC(=O)N[C@@H](CC(=O)Nc1ccccc1SCCC#N)c1ccc(Cl)cc1 ZINC000095953478 568668379 /nfs/dbraw/zinc/66/83/79/568668379.db2.gz GVXYFEDDSOCOCQ-SFHVURJKSA-N 0 0 401.919 4.552 50 30 HJEARN CC1=C(C(=O)C=Cc2ccc(Br)cc2)[C@H](c2ccccc2)NC(=O)N1C ZINC000012389997 568693672 /nfs/dbraw/zinc/69/36/72/568693672.db2.gz WUZYSKKLZJTNAW-YPNIWSFNSA-N 0 0 411.299 4.702 50 30 HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCCc3nc(-c4ccccc4)no3)sc2C1 ZINC000021524101 568708155 /nfs/dbraw/zinc/70/81/55/568708155.db2.gz NLKYBZFYKWKHNJ-CQSZACIVSA-N 0 0 406.511 4.756 50 30 HJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)o2)cc1 ZINC000012418947 568719026 /nfs/dbraw/zinc/71/90/26/568719026.db2.gz XMIAOZLSCQAYLD-HZPDHXFCSA-N 0 0 407.470 4.876 50 30 HJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1 ZINC000000870543 568726037 /nfs/dbraw/zinc/72/60/37/568726037.db2.gz XXMHHNDEQCVSFJ-UHFFFAOYSA-N 0 0 423.567 4.508 50 30 HJEARN CC(C)c1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)N2CCOCC2)cc1 ZINC000096346208 568737677 /nfs/dbraw/zinc/73/76/77/568737677.db2.gz LADJTDCEDHVKOQ-QHCPKHFHSA-N 0 0 416.525 4.822 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccncc1 ZINC000000976112 568759551 /nfs/dbraw/zinc/75/95/51/568759551.db2.gz MEUVEAZCXJYNCH-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000001055065 568764311 /nfs/dbraw/zinc/76/43/11/568764311.db2.gz QOSDBWLXTASOCW-FVOVHSBVSA-N 0 0 424.935 4.629 50 30 HJEARN COc1ccc(C(=O)COc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000001043482 568764475 /nfs/dbraw/zinc/76/44/75/568764475.db2.gz TXTXQSWJPZASFP-UHFFFAOYSA-N 0 0 418.396 4.971 50 30 HJEARN Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 ZINC000001130855 568773073 /nfs/dbraw/zinc/77/30/73/568773073.db2.gz LSQKOLOWXRQQMK-ZDUSSCGKSA-N 0 0 400.573 4.600 50 30 HJEARN CCCCc1ccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1 ZINC000002484186 568775084 /nfs/dbraw/zinc/77/50/84/568775084.db2.gz DLMQWKHLOGKARA-KRWDZBQOSA-N 0 0 421.566 4.833 50 30 HJEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1 ZINC000002493279 568776047 /nfs/dbraw/zinc/77/60/47/568776047.db2.gz NIJNUARVFJGCOA-QFIPXVFZSA-N 0 0 410.429 4.503 50 30 aggregator HJEARN CC(C)(C)CC(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1 ZINC000034734356 568824636 /nfs/dbraw/zinc/82/46/36/568824636.db2.gz YLLIKFXFIZUZNP-UHFFFAOYSA-N 0 0 404.514 4.765 50 30 HJEARN N#Cc1c(NC(=O)CN[C@@H](c2cccs2)c2ccc(F)cc2)sc2c1CCC2 ZINC000057281423 568825906 /nfs/dbraw/zinc/82/59/06/568825906.db2.gz AIMVNAGALZCLLW-HXUWFJFHSA-N 0 0 411.527 4.627 50 30 HJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005868824 568827219 /nfs/dbraw/zinc/82/72/19/568827219.db2.gz OFCYGZMJLZDTPL-INIZCTEOSA-N 0 0 415.584 4.924 50 30 HJEARN Cc1nc(NC(=O)c2cccc(C#N)c2)sc1-c1nc2ccccc2n1C(F)F ZINC000012577244 568862670 /nfs/dbraw/zinc/86/26/70/568862670.db2.gz HDVNWMSTUSDXAX-UHFFFAOYSA-N 0 0 409.421 4.987 50 30 HJEARN Cc1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C ZINC000057999372 568873548 /nfs/dbraw/zinc/87/35/48/568873548.db2.gz WQMUNXGSFZVVJJ-OLRQPGBRSA-N 0 0 401.919 4.547 50 30 HJEARN CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O ZINC000263585473 568878481 /nfs/dbraw/zinc/87/84/81/568878481.db2.gz JBYMPRFRIVNVMN-PFHZTYADSA-N 0 0 406.434 4.513 50 30 biogenic HJEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OC ZINC000217701797 568907320 /nfs/dbraw/zinc/90/73/20/568907320.db2.gz LGQNNQVLXXVVTA-KRWDZBQOSA-N 0 0 420.461 4.960 50 30 biogenic HJEARN CSc1cccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Cl)c2)c1 ZINC000045939528 568920913 /nfs/dbraw/zinc/92/09/13/568920913.db2.gz XKLJVEXMSCAHLO-UHFFFAOYSA-N 0 0 410.930 4.664 50 30 HJEARN C=C(C)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000004033377 568934978 /nfs/dbraw/zinc/93/49/78/568934978.db2.gz VSFLWAFQBZNPGS-OAHLLOKOSA-N 0 0 410.315 4.895 50 30 HJEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1 ZINC000004107834 568943668 /nfs/dbraw/zinc/94/36/68/568943668.db2.gz IPFWBFVZVSXXRM-HSHHTGOPSA-N 0 0 417.943 4.953 50 30 HJEARN C=CCn1c(-c2ccccc2)nn(CN2CCC(C(=O)c3ccccc3)CC2)c1=S ZINC000012764800 568947714 /nfs/dbraw/zinc/94/77/14/568947714.db2.gz IHIFNUHOQLTPAM-UHFFFAOYSA-N 0 0 418.566 4.819 50 30 HJEARN COc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc1OC ZINC000004269386 568956585 /nfs/dbraw/zinc/95/65/85/568956585.db2.gz OUENXCORJCXGMK-UHFFFAOYSA-N 0 0 417.490 4.660 50 30 HJEARN COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccccc1OC ZINC000004279069 568958353 /nfs/dbraw/zinc/95/83/53/568958353.db2.gz TUBMBMQYHPRMBJ-ACCUITESSA-N 0 0 406.409 4.958 50 30 HJEARN N#Cc1ccc(Cc2cnc(NC(=O)c3ccc(F)cc3Br)s2)cc1 ZINC000012784262 568959483 /nfs/dbraw/zinc/95/94/83/568959483.db2.gz HKSBMYVGNVXGTM-UHFFFAOYSA-N 0 0 416.275 4.759 50 30 HJEARN C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 ZINC000004264145 568963532 /nfs/dbraw/zinc/96/35/32/568963532.db2.gz JMBYFKBGOMJGFM-ZHACJKMWSA-N 0 0 410.495 4.694 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(CC)cc2)CC1=O ZINC000004386009 568963741 /nfs/dbraw/zinc/96/37/41/568963741.db2.gz IHIZYUZCWBXOCL-FQEVSTJZSA-N 0 0 403.526 4.570 50 30 HJEARN O=C1CCCC2=Nc3nc(-c4ccco4)nn3[C@H](c3cccc(Cl)c3Cl)C12 ZINC000004279575 568964439 /nfs/dbraw/zinc/96/44/39/568964439.db2.gz VDCYALDQSVGNPH-QGZVFWFLSA-N 0 0 401.253 4.867 50 30 HJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000005498775 568965444 /nfs/dbraw/zinc/96/54/44/568965444.db2.gz HDPBHYUDPYUMGC-UHFFFAOYSA-N 0 0 422.554 4.897 50 30 HJEARN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000006858821 568968864 /nfs/dbraw/zinc/96/88/64/568968864.db2.gz GHNFWUQDHUVTKB-DEDYPNTBSA-N 0 0 422.506 4.543 50 30 HJEARN C=CCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br ZINC000012343847 568994770 /nfs/dbraw/zinc/99/47/70/568994770.db2.gz AFTWGVIAQKULIK-SFQUDFHCSA-N 0 0 420.690 4.603 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc(-c2ccccc2)no1 ZINC000012697343 568995830 /nfs/dbraw/zinc/99/58/30/568995830.db2.gz UKOYFHWXESPDGO-UHFFFAOYSA-N 0 0 423.473 4.525 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000015011413 569004260 /nfs/dbraw/zinc/00/42/60/569004260.db2.gz PURNKNPSISNLQD-OQLLNIDSSA-N 0 0 406.872 4.895 50 30 HJEARN C=CCNC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 ZINC000016713627 569005438 /nfs/dbraw/zinc/00/54/38/569005438.db2.gz PADUDZZCRUYURB-UHFFFAOYSA-N 0 0 419.344 4.558 50 30 HJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000001112456 569006363 /nfs/dbraw/zinc/00/63/63/569006363.db2.gz PCRYIYHDGHKGKU-UHFFFAOYSA-N 0 0 422.554 4.699 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC)Nc1ccccc1-2 ZINC000002094643 569006896 /nfs/dbraw/zinc/00/68/96/569006896.db2.gz SRZZBIVTRJRFCX-GOSISDBHSA-N 0 0 412.902 4.982 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000002329805 569007242 /nfs/dbraw/zinc/00/72/42/569007242.db2.gz UABJNQZZMAKPKP-UHFFFAOYSA-N 0 0 412.584 4.718 50 30 HJEARN CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257347034 569013408 /nfs/dbraw/zinc/01/34/08/569013408.db2.gz NVZIONCOHRROKP-BIMZAMAOSA-N 0 0 402.575 4.689 50 30 HJEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)NC[C@@H]3CCCO3)c2c1 ZINC000015880447 569018171 /nfs/dbraw/zinc/01/81/71/569018171.db2.gz HHCGETLWLCXHBJ-FQEVSTJZSA-N 0 0 421.493 4.972 50 30 HJEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)NC[C@H]3CCCO3)c2c1 ZINC000015880448 569018191 /nfs/dbraw/zinc/01/81/91/569018191.db2.gz HHCGETLWLCXHBJ-HXUWFJFHSA-N 0 0 421.493 4.972 50 30 HJEARN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 ZINC000019782112 569018323 /nfs/dbraw/zinc/01/83/23/569018323.db2.gz UTHIUJQHCOAGDF-RTBURBONSA-N 0 0 412.603 4.897 50 30 HJEARN C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(Cl)cc1Cl ZINC000006303950 569038649 /nfs/dbraw/zinc/03/86/49/569038649.db2.gz WJFXNSXCZPKOEF-UHFFFAOYSA-N 0 0 411.358 4.589 50 30 HJEARN CN(C(=O)CSc1ccccc1C(=O)Nc1cccc(C#N)c1)C1CCCCC1 ZINC000006379109 569045741 /nfs/dbraw/zinc/04/57/41/569045741.db2.gz KQUGVMPUYJRQDP-UHFFFAOYSA-N 0 0 407.539 4.694 50 30 HJEARN C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 ZINC000001786475 569052993 /nfs/dbraw/zinc/05/29/93/569052993.db2.gz GTDZIXFLAIIDFR-KRWDZBQOSA-N 0 0 412.580 4.882 50 30 HJEARN Cc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)cc1 ZINC000026779565 569056561 /nfs/dbraw/zinc/05/65/61/569056561.db2.gz HEEGYIAWIKWYCA-CXUHLZMHSA-N 0 0 422.491 4.593 50 30 HJEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1OC ZINC000252429378 569057888 /nfs/dbraw/zinc/05/78/88/569057888.db2.gz ISCUBHGZPMNMFV-UHFFFAOYSA-N 0 0 423.325 4.830 50 30 HJEARN C=CCN(Cc1nccn1Cc1ccccc1C(F)(F)F)C(=O)c1cccc(F)c1 ZINC000006689919 569089293 /nfs/dbraw/zinc/08/92/93/569089293.db2.gz SDSJWAPSSDFCHJ-UHFFFAOYSA-N 0 0 417.406 4.918 50 30 HJEARN C=CCOc1ccc(-c2nc3c(c(=O)[nH]2)Cc2cc(Br)ccc2O3)cc1 ZINC000006748564 569108953 /nfs/dbraw/zinc/10/89/53/569108953.db2.gz GTSPPUIFRGPREQ-UHFFFAOYSA-N 0 0 411.255 4.873 50 30 HJEARN COc1cc(C=NN2C(=S)N=NC2C2CCCCC2)ccc1OCc1ccccc1 ZINC000238899396 569227617 /nfs/dbraw/zinc/22/76/17/569227617.db2.gz GGCWCWYQAXTARR-UHFFFAOYSA-N 0 0 422.554 5.084 50 30 HJEARN CCN(CC)C(=O)[C@@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)c1ccccc1 ZINC000036784201 569228217 /nfs/dbraw/zinc/22/82/17/569228217.db2.gz UJQXRVGLSHBNQD-KRWDZBQOSA-N 0 0 407.461 4.982 50 30 HJEARN N#Cc1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12 ZINC000017170743 569275953 /nfs/dbraw/zinc/27/59/53/569275953.db2.gz XOEHVEBERBPFGK-UHFFFAOYSA-N 0 0 419.897 4.652 50 30 HJEARN O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000002099814 569281260 /nfs/dbraw/zinc/28/12/60/569281260.db2.gz ZIEYLJSUFBTLJJ-JWQCQUIFSA-N 0 0 402.446 4.750 50 30 biogenic HJEARN O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccc(F)cc1 ZINC000002138750 569287607 /nfs/dbraw/zinc/28/76/07/569287607.db2.gz CRDODTUDZFFDME-FMCGGJTJSA-N 0 0 414.388 4.980 50 30 biogenic HJEARN COc1cccc(-c2noc(COC(=O)c3ccccc3-c3ccccc3C#N)n2)c1 ZINC000007598911 569288212 /nfs/dbraw/zinc/28/82/12/569288212.db2.gz LLDLKPUVFPFXBO-UHFFFAOYSA-N 0 0 411.417 4.641 50 30 HJEARN CCCN1C(=O)/C(=C\c2ccccc2OCC#N)SC1=Nc1ccc(OC)cc1 ZINC000252597219 569296557 /nfs/dbraw/zinc/29/65/57/569296557.db2.gz CQAVLRBWHBFBDU-HJFHBGSISA-N 0 0 407.495 4.612 50 30 HJEARN Brc1cc2c(cc1C=Nc1c(-c3ccco3)nc3ccccn31)OCO2 ZINC000252600909 569296862 /nfs/dbraw/zinc/29/68/62/569296862.db2.gz DVOYQGQPGICUKP-UHFFFAOYSA-N 0 0 410.227 4.836 50 30 HJEARN C=CCOc1ccc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC ZINC000252616938 569301557 /nfs/dbraw/zinc/30/15/57/569301557.db2.gz KJBZGHBZCSVSBU-YSKMNUJESA-N 0 0 424.522 4.510 50 30 HJEARN Cn1c2ccccc2c2nnc(N=NCc3ccc(OCc4ccccc4)cc3)nc21 ZINC000252619453 569302808 /nfs/dbraw/zinc/30/28/08/569302808.db2.gz LPUHRXOUJDTJFI-UHFFFAOYSA-N 0 0 408.465 4.542 50 30 HJEARN C=C[C@](C)(CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@H]21)OC(C)=O ZINC000252621788 569307840 /nfs/dbraw/zinc/30/78/40/569307840.db2.gz NGULWIXAWSNSRI-OXAARKQPSA-N 0 0 404.547 4.794 50 30 HJEARN C[C@@H]1CN(CN2c3ccccc3C(=Nc3ccc(Cl)c(Cl)c3)C2=O)C[C@H](C)O1 ZINC000252623815 569308476 /nfs/dbraw/zinc/30/84/76/569308476.db2.gz OZUWZPCOZJGTQH-OKILXGFUSA-N 0 0 418.324 4.528 50 30 HJEARN CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252624920 569309870 /nfs/dbraw/zinc/30/98/70/569309870.db2.gz PYEJOGOZDWRRER-BNCGLULESA-N 0 0 418.902 4.687 50 30 HJEARN N#C[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 ZINC000252626815 569310777 /nfs/dbraw/zinc/31/07/77/569310777.db2.gz RGCFIAXIUKVGCX-AQCTUAEDSA-N 0 0 401.469 4.971 50 30 HJEARN Cc1cc(C)n(-c2nc(N=NCc3cccc(Cl)c3)nc(Nc3ccccc3)n2)n1 ZINC000252636713 569317368 /nfs/dbraw/zinc/31/73/68/569317368.db2.gz XLGQCLKESDIAQQ-UHFFFAOYSA-N 0 0 418.892 4.517 50 30 HJEARN O=C(Oc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1)c1cccc2ccccc21 ZINC000252636143 569317400 /nfs/dbraw/zinc/31/74/00/569317400.db2.gz XFBPARHSLXEYSH-UHFFFAOYSA-N 0 0 420.424 4.689 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252639681 569317784 /nfs/dbraw/zinc/31/77/84/569317784.db2.gz YMHYPUNRDBEDBA-INIZCTEOSA-N 0 0 421.444 4.686 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2Oc2ccccc2)cc1 ZINC000019910576 569357558 /nfs/dbraw/zinc/35/75/58/569357558.db2.gz IZSVXSMNOPATCY-OAQYLSRUSA-N 0 0 415.474 4.769 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 ZINC000019892979 569363318 /nfs/dbraw/zinc/36/33/18/569363318.db2.gz YAAFFCZUWXIDMP-SFHVURJKSA-N 0 0 423.431 4.752 50 30 HJEARN C=C(C)COc1cccc(NC(=O)NCc2noc(-c3ccc(Cl)cc3F)n2)c1 ZINC000253429529 569368464 /nfs/dbraw/zinc/36/84/64/569368464.db2.gz DBTOTQZPGLVIHT-UHFFFAOYSA-N 0 0 416.840 4.806 50 30 HJEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 ZINC000002309640 569372746 /nfs/dbraw/zinc/37/27/46/569372746.db2.gz HUVMWAAOXOSLPD-SSMFXDRLSA-N 0 0 409.485 4.650 50 30 HJEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000002343407 569376508 /nfs/dbraw/zinc/37/65/08/569376508.db2.gz QTQZDKBWESGGBV-OTWHNJEPSA-N 0 0 408.546 4.843 50 30 HJEARN CCCCCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc21 ZINC000002388520 569392526 /nfs/dbraw/zinc/39/25/26/569392526.db2.gz YRZUNPZCQLOTCU-UHFFFAOYSA-N 0 0 405.502 4.508 50 30 HJEARN CN1C/C(=C\c2ccc(OC(F)F)cc2)C(=O)/C(=C\c2ccc(OC(F)F)cc2)C1 ZINC000012624901 569402180 /nfs/dbraw/zinc/40/21/80/569402180.db2.gz HANHGCBJGZKSPM-VRNBXGKJSA-N 0 0 421.390 4.871 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1 ZINC000012861444 569404224 /nfs/dbraw/zinc/40/42/24/569404224.db2.gz BPFHJSNGASULNY-ODLFYWEKSA-N 0 0 408.431 4.601 50 30 biogenic HJEARN O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1Cc2cccnc2C1 ZINC000328589799 569414727 /nfs/dbraw/zinc/41/47/27/569414727.db2.gz GCPKIZPFGDLTDJ-FQEVSTJZSA-N 0 0 405.885 4.713 50 30 HJEARN N#Cc1ccccc1Cn1c2ccccc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000008608972 571093353 /nfs/dbraw/zinc/09/33/53/571093353.db2.gz FMYMBMWIMHCRPN-UHFFFAOYSA-N 0 0 416.481 4.826 50 30 HJEARN Cc1csc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)n1 ZINC000008742269 571110696 /nfs/dbraw/zinc/11/06/96/571110696.db2.gz LGXHMRDNCGRFDQ-UHFFFAOYSA-N 0 0 424.595 4.917 50 30 HJEARN C=CCn1c(SCc2nnc(-c3cc(C)c(CC)s3)o2)nnc1-c1ccncc1 ZINC000008767640 571116051 /nfs/dbraw/zinc/11/60/51/571116051.db2.gz OUKDPBWXEYWQKG-UHFFFAOYSA-N 0 0 424.555 4.801 50 30 HJEARN COC(=O)Nc1sc(N=NCc2ccc(N(C)C)cc2)nc1-c1cccs1 ZINC000008845983 571125661 /nfs/dbraw/zinc/12/56/61/571125661.db2.gz MKAOOXGFJBUBJX-YBFXNURJSA-N 0 0 401.517 4.562 50 30 HJEARN O=c1c2ccccc2nc(N=NCc2ccc(Br)cc2)n1-c1ccccc1 ZINC000008873603 571130413 /nfs/dbraw/zinc/13/04/13/571130413.db2.gz IXCASZXCBUAILD-OEAKJJBVSA-N 0 0 419.282 4.594 50 30 HJEARN N#Cc1cccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)c1 ZINC000040110816 571168962 /nfs/dbraw/zinc/16/89/62/571168962.db2.gz GBNPBDWHWXMMJJ-UHFFFAOYSA-N 0 0 412.396 4.748 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1OC ZINC000009281970 571244725 /nfs/dbraw/zinc/24/47/25/571244725.db2.gz NVMAYQHORYJBLM-JJFYIABZSA-N 0 0 420.392 4.678 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccccc2)no1 ZINC000009328519 571248426 /nfs/dbraw/zinc/24/84/26/571248426.db2.gz JHMZPBYGKDLIHC-FQEVSTJZSA-N 0 0 400.390 4.512 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1Cl)CN(Cc1cccnc1)CO3 ZINC000009422948 571257403 /nfs/dbraw/zinc/25/74/03/571257403.db2.gz OPIQJYLUOHRWTD-FBHDLOMBSA-N 0 0 404.853 4.703 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009424985 571257727 /nfs/dbraw/zinc/25/77/27/571257727.db2.gz QHQPQUJREVUOGK-FQEVSTJZSA-N 0 0 418.380 4.517 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 ZINC000009490884 571262804 /nfs/dbraw/zinc/26/28/04/571262804.db2.gz ZKVRBIFEANLQCG-INIZCTEOSA-N 0 0 422.293 4.577 50 30 HJEARN C=CCN(CC=C)C(=O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009849947 571288223 /nfs/dbraw/zinc/28/82/23/571288223.db2.gz HZLYZKBFVRVQSU-IEBWSBKVSA-N 0 0 422.978 4.892 50 30 HJEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCOCC2)c1Cc1ccc(Cl)cc1 ZINC000001467895 132246762 /nfs/dbraw/zinc/24/67/62/132246762.db2.gz RQSZNMGMMXKKRL-UHFFFAOYSA-N 0 0 416.912 4.748 50 30 HJEARN Brc1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000001101237 518209451 /nfs/dbraw/zinc/20/94/51/518209451.db2.gz LPABKDYABDJDOS-XQNSMLJCSA-N 0 0 410.315 4.827 50 30 HJEARN C/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 ZINC000008637144 518472000 /nfs/dbraw/zinc/47/20/00/518472000.db2.gz FKCQSKSRKRUJFK-HYARGMPZSA-N 0 0 424.438 4.990 50 30 HJEARN C/C(CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1)=N\NC(N)=S ZINC000027572234 518475807 /nfs/dbraw/zinc/47/58/07/518475807.db2.gz IIVAGZZFZTXRGQ-UFFVCSGVSA-N 0 0 420.332 4.905 50 30 HJEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2C)C1 ZINC000013068620 518585145 /nfs/dbraw/zinc/58/51/45/518585145.db2.gz NDUABMDIOSMPCA-MRXNPFEDSA-N 0 0 410.315 4.774 50 30 HJEARN C=C(C)CN(CC)C(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1 ZINC000040141817 518597937 /nfs/dbraw/zinc/59/79/37/518597937.db2.gz YOKRSDXGBDFEEU-UHFFFAOYSA-N 0 0 401.304 4.740 50 30 HJEARN C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CO[C@@](C)(CC)C3 ZINC000001253318 518625921 /nfs/dbraw/zinc/62/59/21/518625921.db2.gz QRYDDCJNFGAXEK-QHCPKHFHSA-N 0 0 407.539 4.690 50 30 HJEARN C=CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@](C#N)(c1ccccc1)C2 ZINC000023304719 518696188 /nfs/dbraw/zinc/69/61/88/518696188.db2.gz TXGZLWSRLZZUBS-QHCPKHFHSA-N 0 0 408.523 4.780 50 30 HJEARN C=CCN(C(=O)C1CCN(c2nc3ccccc3o2)CC1)[C@@H]1CCc2ccccc21 ZINC000032915475 518729577 /nfs/dbraw/zinc/72/95/77/518729577.db2.gz IPERVJVSWDSUSK-JOCHJYFZSA-N 0 0 401.510 4.746 50 30 HJEARN C=CCN1c2cccc(Cl)c2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032101046 518875938 /nfs/dbraw/zinc/87/59/38/518875938.db2.gz ZFGSCFSZQSSXEG-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)Nc1ccc(N2CCCN(Cc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000034737112 518910250 /nfs/dbraw/zinc/91/02/50/518910250.db2.gz KPENTTJDRAHFEL-UHFFFAOYSA-N 0 0 406.530 4.950 50 30 HJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1 ZINC000021725407 519045059 /nfs/dbraw/zinc/04/50/59/519045059.db2.gz TVWJXCNYSMFPTL-INIZCTEOSA-N 0 0 402.479 4.521 50 30 HJEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2C)nnc1-c1ccc(F)cc1 ZINC000007833940 519199553 /nfs/dbraw/zinc/19/95/53/519199553.db2.gz KTNXWCCFNPFPKU-UHFFFAOYSA-N 0 0 424.545 4.638 50 30 HJEARN CC(=O)O[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071770676 519757827 /nfs/dbraw/zinc/75/78/27/519757827.db2.gz UEFZYNRQJYRBCN-LUTDPNOMSA-N 0 0 416.558 4.628 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009357935 519840236 /nfs/dbraw/zinc/84/02/36/519840236.db2.gz NYCMALRZWHQCQU-NRFANRHFSA-N 0 0 402.450 4.577 50 30 HJEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCc1nc(-c2ccccc2)no1 ZINC000026364097 520515357 /nfs/dbraw/zinc/51/53/57/520515357.db2.gz SGSNGSNIZLBBPN-GYHWCHFESA-N 0 0 420.538 4.579 50 30 HJEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+](CC)CC)C2=O)c2cc(OC)ccc21 ZINC000020650978 520740241 /nfs/dbraw/zinc/74/02/41/520740241.db2.gz YUVCHTLMUHXDEE-FSJBWODESA-N 0 0 420.509 4.833 50 30 HJEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020646657 520741509 /nfs/dbraw/zinc/74/15/09/520741509.db2.gz ZVOJJVJYDFQZGR-WQRHYEAKSA-N 0 0 402.288 4.613 50 30 HJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019228303 520825226 /nfs/dbraw/zinc/82/52/26/520825226.db2.gz LVVKKFMLBJMMEV-HSZRJFAPSA-N 0 0 417.505 4.740 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1Cl ZINC000001028758 521277482 /nfs/dbraw/zinc/27/74/82/521277482.db2.gz AVONFMMOVPWFHQ-KBXCAEBGSA-N 0 0 420.914 4.738 50 30 HJEARN CCOc1ccccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000100003774 521586319 /nfs/dbraw/zinc/58/63/19/521586319.db2.gz HCOCLHZRLORMND-NRFANRHFSA-N 0 0 412.526 4.945 50 30 HJEARN CCc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCc1c(C)nn(CC)c1C ZINC000032971898 521850101 /nfs/dbraw/zinc/85/01/01/521850101.db2.gz NKRABPAKDLJZDA-UHFFFAOYSA-N 0 0 417.557 4.789 50 30 HJEARN COc1cc(/C=C\C(=O)Nc2ccc3nc(SC)sc3c2)ccc1OCC#N ZINC000034808148 521979406 /nfs/dbraw/zinc/97/94/06/521979406.db2.gz OILSXHACWQPNST-YWEYNIOJSA-N 0 0 411.508 4.581 50 30 HJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)cc1 ZINC000011869739 522045709 /nfs/dbraw/zinc/04/57/09/522045709.db2.gz MTYKQSVKYKIQRY-QRVIBDJDSA-N 0 0 400.430 4.977 50 30 HJEARN COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ocnc2C#N)cc1Cl ZINC000026533165 523240819 /nfs/dbraw/zinc/24/08/19/523240819.db2.gz VGEKZLVGCYGIGH-OPEKNORGSA-N 0 0 418.844 4.507 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2)c1C ZINC000032973124 523635704 /nfs/dbraw/zinc/63/57/04/523635704.db2.gz PUQALPRLXZWBMD-UHFFFAOYSA-N 0 0 423.948 4.614 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2cccc(C)c2C)c1C ZINC000032972176 523638549 /nfs/dbraw/zinc/63/85/49/523638549.db2.gz IPDTWEUNEHMPBK-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2C)c1C ZINC000032971677 523639340 /nfs/dbraw/zinc/63/93/40/523639340.db2.gz ITAJCVPFKMAUPR-UHFFFAOYSA-N 0 0 423.948 4.880 50 30 HJEARN CN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N/c1ccc(Cl)cc1 ZINC000100987115 523674424 /nfs/dbraw/zinc/67/44/24/523674424.db2.gz MFLKKIJFUOYWBY-PPIPWTRGSA-N 0 0 407.278 4.956 50 30 HJEARN CN1C/C(=C\c2ccccc2OC(F)F)C(=O)/C(=C\c2ccccc2OC(F)F)C1 ZINC000025315621 523739097 /nfs/dbraw/zinc/73/90/97/523739097.db2.gz ZTYWVJIVCBKYCD-VRNBXGKJSA-N 0 0 421.390 4.871 50 30 HJEARN C[C@H]1CCCN(CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)C1 ZINC000033338391 524092028 /nfs/dbraw/zinc/09/20/28/524092028.db2.gz DWAVYTRHUISLTO-FCQRAFMMSA-N 0 0 417.431 4.742 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)n1 ZINC000018156372 524580677 /nfs/dbraw/zinc/58/06/77/524580677.db2.gz RODLVZKFHBMSEW-NRFANRHFSA-N 0 0 407.539 4.694 50 30 HJEARN Cc1ccc(N(CCC#N)C(=O)Cn2c3ccccc3nc2C(F)(F)F)cc1C ZINC000023107751 524897909 /nfs/dbraw/zinc/89/79/09/524897909.db2.gz KFGWJTPLBLSHPB-UHFFFAOYSA-N 0 0 400.404 4.619 50 30 HJEARN Cc1ccc(NC(=O)COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000033586865 525069507 /nfs/dbraw/zinc/06/95/07/525069507.db2.gz QIXLNGSDPUNXGJ-OYKKKHCWSA-N 0 0 418.453 4.675 50 30 HJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000021660393 525439014 /nfs/dbraw/zinc/43/90/14/525439014.db2.gz KWIKLGNANPSWCN-HJPURHCSSA-N 0 0 416.477 4.958 50 30 HJEARN COc1cccc(/C=C2/COc3ccc(Br)cc3C2=O)c1OC(F)F ZINC000096973235 525764357 /nfs/dbraw/zinc/76/43/57/525764357.db2.gz POKOVGWCAMNYBZ-XFFZJAGNSA-N 0 0 411.198 4.718 50 30 HJEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2NN=Cc2ccccc2)CCC4)cc1 ZINC000252678612 525893580 /nfs/dbraw/zinc/89/35/80/525893580.db2.gz GEVINCQADXJWTR-UHFFFAOYSA-N 0 0 400.507 4.690 50 30 HJEARN Cc1nn(Cc2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(CC#N)cc3)c12 ZINC000036615898 526296497 /nfs/dbraw/zinc/29/64/97/526296497.db2.gz BWNCYYDUDXEWKI-UHFFFAOYSA-N 0 0 421.504 4.984 50 30 HJEARN Cc1nnc(SCC(=O)c2cn(CCC#N)c3ccccc23)n1-c1ccc(C)cc1 ZINC000006820627 526382178 /nfs/dbraw/zinc/38/21/78/526382178.db2.gz NRDMPUSPZOJTIM-UHFFFAOYSA-N 0 0 415.522 4.728 50 30 HJEARN S=C1N=NC(c2ccco2)N1N=Cc1ccc(COc2ccccc2Cl)o1 ZINC000020617908 526390236 /nfs/dbraw/zinc/39/02/36/526390236.db2.gz RSTPKOMXRXIVIE-KEBDBYFISA-N 0 0 400.847 4.534 50 30 HJEARN N#CCSc1ccccc1NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21 ZINC000029923196 526477589 /nfs/dbraw/zinc/47/75/89/526477589.db2.gz SRRUYCZXQWNOSZ-UHFFFAOYSA-N 0 0 421.444 4.592 50 30 HJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(N2CCCC2)o1 ZINC000009892596 527040652 /nfs/dbraw/zinc/04/06/52/527040652.db2.gz YIMUXHNPLGQVOT-RVDMUPIBSA-N 0 0 418.316 4.534 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@H](c1ccc(F)cc1Cl)CC(=O)O3 ZINC000218431589 527124567 /nfs/dbraw/zinc/12/45/67/527124567.db2.gz HTBVFYDCBYSIOB-ASTMVQESSA-N 0 0 421.811 4.931 50 30 HJEARN O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000008515214 527398196 /nfs/dbraw/zinc/39/81/96/527398196.db2.gz UKYYRXWBIVZXJX-GIJQJNRQSA-N 0 0 403.261 4.927 50 30 HJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1cccnc1 ZINC000000860876 557103950 /nfs/dbraw/zinc/10/39/50/557103950.db2.gz WEPXUCKATDXJDK-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000999883 557139577 /nfs/dbraw/zinc/13/95/77/557139577.db2.gz XTBOQUYAYHMZCV-QFIPXVFZSA-N 0 0 419.550 4.719 50 30 HJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)no1 ZINC000001062837 557164667 /nfs/dbraw/zinc/16/46/67/557164667.db2.gz SWWRNBKUHGSXFT-HXUWFJFHSA-N 0 0 420.440 4.894 50 30 HJEARN COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)OC1=C2C(=O)c2ccccc21 ZINC000001204897 557240452 /nfs/dbraw/zinc/24/04/52/557240452.db2.gz HIWUFCGLVDQPQQ-QHCPKHFHSA-N 0 0 415.401 4.796 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@H](c3cccnc3)C12 ZINC000001283385 557253600 /nfs/dbraw/zinc/25/36/00/557253600.db2.gz GXWFNQWARQWODL-LJQANCHMSA-N 0 0 423.929 4.641 50 30 HJEARN CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br ZINC000001408516 557259001 /nfs/dbraw/zinc/25/90/01/557259001.db2.gz IFCUCKKHOKYWDI-UHFFFAOYSA-N 0 0 416.315 4.549 50 30 HJEARN Oc1csc(NN=Cc2c(OCc3ccccc3Cl)ccc3ccccc32)n1 ZINC000001875082 557293497 /nfs/dbraw/zinc/29/34/97/557293497.db2.gz FXZMROSPHLGKPO-FOKLQQMPSA-N 0 0 409.898 4.625 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000002063651 557305278 /nfs/dbraw/zinc/30/52/78/557305278.db2.gz OQIHZVUJGCPTQJ-LJQANCHMSA-N 0 0 418.331 4.760 50 30 HJEARN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)o1 ZINC000002173454 557321932 /nfs/dbraw/zinc/32/19/32/557321932.db2.gz ZJQZOTAENDYQHV-PTNGSMBKSA-N 0 0 420.332 4.780 50 30 HJEARN O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccccc1Cl ZINC000002506463 557353432 /nfs/dbraw/zinc/35/34/32/557353432.db2.gz JUNBPXQMGSMUGJ-OEAKJJBVSA-N 0 0 415.946 4.690 50 30 HJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000002506477 557353467 /nfs/dbraw/zinc/35/34/67/557353467.db2.gz ISBSXUYQEOORJM-BUVRLJJBSA-N 0 0 421.522 4.603 50 30 HJEARN Clc1ccc(N2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)cc1 ZINC000002695776 557368684 /nfs/dbraw/zinc/36/86/84/557368684.db2.gz BFRNUMFIQILYLO-WKSPYJHRSA-N 0 0 404.739 4.884 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 ZINC000002757837 557380766 /nfs/dbraw/zinc/38/07/66/557380766.db2.gz KZYNZVZYCWKKFS-DVECYGJZSA-N 0 0 417.505 4.707 50 30 HJEARN O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(F)c1 ZINC000002890519 557423466 /nfs/dbraw/zinc/42/34/66/557423466.db2.gz GPKAAHPJKWEIAI-UHFFFAOYSA-N 0 0 410.314 4.990 50 30 HJEARN C=CCSC1=N/C(=C\c2cc(Br)c(OCC)c(OC)c2)C(=O)S1 ZINC000003000951 557439959 /nfs/dbraw/zinc/43/99/59/557439959.db2.gz SSKLBBWDZFWKBW-WQLSENKSSA-N 0 0 414.346 4.746 50 30 HJEARN N#C/C(=N\OS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl ZINC000003119844 557448237 /nfs/dbraw/zinc/44/82/37/557448237.db2.gz SYCDKHGHABLBNY-DEDYPNTBSA-N 0 0 424.092 4.933 50 30 HJEARN COc1ccc(C(=O)/C=C/c2cc3cc(OC)c(OC)cc3nc2Cl)cc1OC ZINC000004042027 557507316 /nfs/dbraw/zinc/50/73/16/557507316.db2.gz PKZBJQWTCHDPCK-FNORWQNLSA-N 0 0 413.857 4.819 50 30 biogenic HJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000004229703 557530347 /nfs/dbraw/zinc/53/03/47/557530347.db2.gz PQFIIJKLRMACAI-PCLIKHOPSA-N 0 0 417.582 4.978 50 30 HJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1 ZINC000004231404 557530624 /nfs/dbraw/zinc/53/06/24/557530624.db2.gz YVHZKAVSOMWRNY-BUVRLJJBSA-N 0 0 405.523 4.903 50 30 HJEARN C[C@@H]1C[C@@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1 ZINC000004323805 557541375 /nfs/dbraw/zinc/54/13/75/557541375.db2.gz OEZFCPFWVJKKOA-GDBMZVCRSA-N 0 0 413.381 4.568 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccccc1C ZINC000004577210 557569635 /nfs/dbraw/zinc/56/96/35/557569635.db2.gz KSNINLQSRJJZCZ-HLGQQVFSSA-N 0 0 401.919 4.629 50 30 HJEARN Cc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004613410 557572359 /nfs/dbraw/zinc/57/23/59/557572359.db2.gz FHQXMOKYRLOBFL-XMMPIXPASA-N 0 0 401.506 4.749 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1c(F)cccc1Cl ZINC000004919154 557614261 /nfs/dbraw/zinc/61/42/61/557614261.db2.gz NFKAVPSFGLTERN-KKSFZXQISA-N 0 0 402.849 4.807 50 30 HJEARN COc1cc(Br)c(C=NNc2ccc(Br)cc2)cc1OC ZINC000004991874 557622143 /nfs/dbraw/zinc/62/21/43/557622143.db2.gz CWZHJKBADGHLMP-GIJQJNRQSA-N 0 0 414.097 4.675 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C)c1 ZINC000004997506 557622934 /nfs/dbraw/zinc/62/29/34/557622934.db2.gz CXSRLEMNJRYGPP-JPYJTQIMSA-N 0 0 405.469 4.669 50 30 HJEARN C=CCN1C(=O)[C@H](Cc2ccc(Cl)cc2)S/C1=N/N=C(\C)c1ccc(F)cc1 ZINC000005050130 557630389 /nfs/dbraw/zinc/63/03/89/557630389.db2.gz CYGWYYUXILCFSL-LIVZJAHBSA-N 0 0 415.921 4.932 50 30 HJEARN COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 ZINC000005063798 557633203 /nfs/dbraw/zinc/63/32/03/557633203.db2.gz HPUCOGPPIJWHEZ-JOCHJYFZSA-N 0 0 400.503 4.508 50 30 HJEARN O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2cccnc2)o1)c1ccccc1 ZINC000005735027 557671775 /nfs/dbraw/zinc/67/17/75/557671775.db2.gz XCRKVKDASAWUGD-LKUDQCMESA-N 0 0 401.451 4.532 50 30 HJEARN Cc1cc(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000002260855 557677620 /nfs/dbraw/zinc/67/76/20/557677620.db2.gz LXQDEHSOTOFEEF-UHFFFAOYSA-N 0 0 414.296 4.930 50 30 HJEARN C/C(=N\N=C1/NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000006189992 557693789 /nfs/dbraw/zinc/69/37/89/557693789.db2.gz FRUACNLALPTUFJ-VEMXNMSTSA-N 0 0 405.445 4.568 50 30 HJEARN COc1ccc(/C=C/C(=O)Sc2ccc(Br)cc2)c(OC)c1OC ZINC000002510371 557718715 /nfs/dbraw/zinc/71/87/15/557718715.db2.gz KJVGJXYPZOGMCU-VZUCSPMQSA-N 0 0 409.301 4.807 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])s1 ZINC000006781081 557720731 /nfs/dbraw/zinc/72/07/31/557720731.db2.gz UASVTYKFERXVCW-FQEVSTJZSA-N 0 0 411.483 4.819 50 30 HJEARN Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)c2)cc1F ZINC000003022995 557781788 /nfs/dbraw/zinc/78/17/88/557781788.db2.gz IMGZGBKHTIEVPU-IFXJQAMLSA-N 0 0 422.497 4.767 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1F ZINC000008385135 557785153 /nfs/dbraw/zinc/78/51/53/557785153.db2.gz GOFYGJOPHKDCMO-DJUDNFEDSA-N 0 0 419.909 4.768 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009012731 557819040 /nfs/dbraw/zinc/81/90/40/557819040.db2.gz YFGAUVULTKEIAC-NRFANRHFSA-N 0 0 414.417 4.686 50 30 HJEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009015123 557819448 /nfs/dbraw/zinc/81/94/48/557819448.db2.gz MJTROVGJTJJRLK-FQEVSTJZSA-N 0 0 423.852 4.720 50 30 HJEARN N=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)N1c2ccccc2Sc2ccccc21 ZINC000009031492 557820064 /nfs/dbraw/zinc/82/00/64/557820064.db2.gz JBKDGZARAZZIPM-UHFFFAOYSA-N 0 0 420.450 4.849 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000009066398 557821861 /nfs/dbraw/zinc/82/18/61/557821861.db2.gz BWVOMBXDZHJHJP-FQEVSTJZSA-N 0 0 418.380 4.517 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(Br)o2)C1=O ZINC000009295953 557835065 /nfs/dbraw/zinc/83/50/65/557835065.db2.gz OOYNROKEQYCBPL-RAXLEYEMSA-N 0 0 420.284 4.586 50 30 HJEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccccc4Cl)nn3cnc1O2 ZINC000009348870 557838392 /nfs/dbraw/zinc/83/83/92/557838392.db2.gz NLYYHFKUCHMXIL-GOSISDBHSA-N 0 0 418.840 4.569 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000009360888 557839846 /nfs/dbraw/zinc/83/98/46/557839846.db2.gz BOLMPVWCQYIQPE-SFHVURJKSA-N 0 0 420.292 4.608 50 30 HJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccc(F)cc2)o1 ZINC000097653924 557842985 /nfs/dbraw/zinc/84/29/85/557842985.db2.gz SUFKRMVQLSAZIF-XDHOZWIPSA-N 0 0 409.486 4.848 50 30 HJEARN N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2 ZINC000004326276 557858241 /nfs/dbraw/zinc/85/82/41/557858241.db2.gz YIHTVSKKZWXLSH-UHFFFAOYSA-N 0 0 403.507 4.535 50 30 aggregator HJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000019770782 558279728 /nfs/dbraw/zinc/27/97/28/558279728.db2.gz PIGNXNFKPRJCPW-QHCPKHFHSA-N 0 0 405.469 4.580 50 30 HJEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)c1 ZINC000011851748 558289632 /nfs/dbraw/zinc/28/96/32/558289632.db2.gz MVKNNGRBKDUJMV-JFLMPSFJSA-N 0 0 420.476 4.610 50 30 HJEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019901238 558305089 /nfs/dbraw/zinc/30/50/89/558305089.db2.gz ZUSRHCDDRLAIOA-OAQYLSRUSA-N 0 0 412.961 4.957 50 30 HJEARN Cc1ccc(C(=O)ONC(=N)c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1 ZINC000012369955 558389253 /nfs/dbraw/zinc/38/92/53/558389253.db2.gz PFGUYFXATFBWLH-UHFFFAOYSA-N 0 0 416.264 4.966 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OC(C)C ZINC000012385063 558393931 /nfs/dbraw/zinc/39/39/31/558393931.db2.gz BFKQYVFCLFCYNH-GNOCETLISA-N 0 0 420.509 4.705 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1 ZINC000012385043 558393952 /nfs/dbraw/zinc/39/39/52/558393952.db2.gz YGAOMEQHQZNRFF-PEECDGGASA-N 0 0 414.864 4.710 50 30 HJEARN C[C@@H]1CN(CN2c3ccccc3/C(=N\c3ccc(Cl)c(Cl)c3)C2=O)C[C@H](C)O1 ZINC000012418018 558402836 /nfs/dbraw/zinc/40/28/36/558402836.db2.gz OZUWZPCOZJGTQH-TUPJHZMISA-N 0 0 418.324 4.528 50 30 HJEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000005445775 558476557 /nfs/dbraw/zinc/47/65/57/558476557.db2.gz UROIGISMCDHTDM-NRFANRHFSA-N 0 0 403.409 4.617 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(CC)cc2)CC1=O ZINC000004386008 558483513 /nfs/dbraw/zinc/48/35/13/558483513.db2.gz IHIZYUZCWBXOCL-HXUWFJFHSA-N 0 0 403.526 4.570 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O ZINC000004386007 558483590 /nfs/dbraw/zinc/48/35/90/558483590.db2.gz ASDMRCUXNFODGP-KRWDZBQOSA-N 0 0 409.917 4.661 50 30 HJEARN O=C1C2=C(C(=O)c3ccccc31)N1C(=NN=C(c3ccccc3)[C@H]1c1ccccc1)S2 ZINC000013763439 558590996 /nfs/dbraw/zinc/59/09/96/558590996.db2.gz LISPYAXRSGKOKG-HXUWFJFHSA-N 0 0 421.481 4.841 50 30 HJEARN COc1cc(/C=N\N2CCN(c3ccc(C)cc3)CC2)ccc1OCc1ccccc1 ZINC000013894180 558600169 /nfs/dbraw/zinc/60/01/69/558600169.db2.gz XZSQMOJGVROVPD-DIBXZPPDSA-N 0 0 415.537 4.739 50 30 HJEARN CCC(=O)C1=C(c2ccc(C3CCCCC3)cc2)N(C(=O)CC)n2c(C)nnc2S1 ZINC000004518345 558642390 /nfs/dbraw/zinc/64/23/90/558642390.db2.gz MCMOJAHJHJALMK-UHFFFAOYSA-N 0 0 424.570 4.962 50 30 HJEARN Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N(C)CCC#N ZINC000014359628 558652971 /nfs/dbraw/zinc/65/29/71/558652971.db2.gz QYLLQHPPEJSTFD-UHFFFAOYSA-N 0 0 424.957 4.965 50 30 HJEARN O=[N+]([O-])c1ccc(-n2cccc2CN=Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000022017071 558778934 /nfs/dbraw/zinc/77/89/34/558778934.db2.gz FJSLOQAYHYZTKS-WYMPLXKRSA-N 0 0 418.482 4.715 50 30 HJEARN Cc1cc2c(cc1C)C(NN=C1NC(C)(C)Cc3cc(C)c(C)cc31)=NC(C)(C)C2 ZINC000016310824 558785366 /nfs/dbraw/zinc/78/53/66/558785366.db2.gz UZPNCHGTNHRMNL-UHFFFAOYSA-N 0 0 402.586 4.877 50 30 HJEARN Cc1ccsc1/C=N/N(C)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000004588079 558786893 /nfs/dbraw/zinc/78/68/93/558786893.db2.gz DHUYGPGCGPLBPO-ZVBGSRNCSA-N 0 0 411.289 4.519 50 30 HJEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1NCc1ccc2c(c1)OCO2 ZINC000032999854 558826149 /nfs/dbraw/zinc/82/61/49/558826149.db2.gz OQANVNIBTWLBJX-UHFFFAOYSA-N 0 0 415.405 4.726 50 30 HJEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)C[C@H](c3ccc(C)cc3)CC1=N2 ZINC000018222433 558834116 /nfs/dbraw/zinc/83/41/16/558834116.db2.gz HRUNBBBVXULVRB-QRQCRPRQSA-N 0 0 406.436 4.589 50 30 HJEARN Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Br)c3)S2)c1 ZINC000018275793 558835187 /nfs/dbraw/zinc/83/51/87/558835187.db2.gz DURXPXQCQBVCDC-SXGWCWSVSA-N 0 0 403.301 4.663 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)nc1 ZINC000018322544 558835446 /nfs/dbraw/zinc/83/54/46/558835446.db2.gz HMQZLLVENOOGRQ-NRFANRHFSA-N 0 0 407.901 4.650 50 30 HJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1 ZINC000013682436 558854542 /nfs/dbraw/zinc/85/45/42/558854542.db2.gz KZQAPDKJFHZTHW-KSFYIVLOSA-N 0 0 402.450 4.655 50 30 HJEARN CN(C)S(=O)(=O)c1cccc(C(=O)/C=C\c2cc(-c3cccs3)cs2)c1 ZINC000096307373 558869233 /nfs/dbraw/zinc/86/92/33/558869233.db2.gz XNTMDMWJCJMGPQ-HJWRWDBZSA-N 0 0 403.550 4.623 50 30 HJEARN CCOC(=O)c1c2ccc(C)c(OCc3cccc(C#N)c3)c2sc1NC(C)=O ZINC000033113614 558875546 /nfs/dbraw/zinc/87/55/46/558875546.db2.gz SETMOLJKSDWDLB-UHFFFAOYSA-N 0 0 408.479 4.796 50 30 HJEARN COc1ccccc1NC(=S)N/N=C1\CC2(CCCCC2)Oc2ccc(O)cc21 ZINC000004669184 558876895 /nfs/dbraw/zinc/87/68/95/558876895.db2.gz HKUFGRSTRHMICQ-HKOYGPOVSA-N 0 0 411.527 4.577 50 30 HJEARN COc1ccc(OCCCOc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000004674718 558886379 /nfs/dbraw/zinc/88/63/79/558886379.db2.gz MEFGXNAUHJAWIG-JJIBRWJFSA-N 0 0 421.453 4.897 50 30 HJEARN O=S(=O)(Oc1ccccc1C=NN=c1[nH]c2ccccc2s1)c1ccccc1 ZINC000004680222 558891321 /nfs/dbraw/zinc/89/13/21/558891321.db2.gz OJHJYVSGGUGGRA-KGENOOAVSA-N 0 0 409.492 4.510 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019535803 558913751 /nfs/dbraw/zinc/91/37/51/558913751.db2.gz NBLVHPGRENVLTN-JOCHJYFZSA-N 0 0 409.526 4.785 50 30 HJEARN C[C@@H](Sc1ncc(C#N)c(N)n1)c1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000023055598 558994246 /nfs/dbraw/zinc/99/42/46/558994246.db2.gz YQNWIYZAKVXSGP-CYBMUJFWSA-N 0 0 420.929 4.835 50 30 HJEARN N#Cc1ccc(C(=O)Nc2ccc3nn(-c4cccc5ccccc54)nc3c2)c(F)c1 ZINC000004736778 559009633 /nfs/dbraw/zinc/00/96/33/559009633.db2.gz YABLYAUOZDRTAG-UHFFFAOYSA-N 0 0 407.408 4.837 50 30 HJEARN C=CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c2ccccc2[nH]c1-c1ccccc1 ZINC000004739555 559043234 /nfs/dbraw/zinc/04/32/34/559043234.db2.gz MMIFZIHYEUDCLK-SANMLTNESA-N 0 0 421.500 4.682 50 30 HJEARN CN(C)c1ccc(-n2cccc2/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1 ZINC000033291560 559045790 /nfs/dbraw/zinc/04/57/90/559045790.db2.gz HYFLVSPHVAORHO-ZHZULCJRSA-N 0 0 406.486 4.574 50 30 HJEARN N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@H](c3ccccc3)[C@@H]3CCCC[C@@]31N=2 ZINC000004765312 559054784 /nfs/dbraw/zinc/05/47/84/559054784.db2.gz GCAYKRDFPMWOOZ-RNCAPKPVSA-N 0 0 418.544 4.836 50 30 HJEARN C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000086052008 559058362 /nfs/dbraw/zinc/05/83/62/559058362.db2.gz YJKHMSPWWGBKTN-UHFFFAOYSA-N 0 0 400.159 4.547 50 30 HJEARN Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccccc2)cc1 ZINC000004795056 559066264 /nfs/dbraw/zinc/06/62/64/559066264.db2.gz LPKONZWQTLNHSI-RSZPVBOMSA-N 0 0 414.556 4.691 50 30 HJEARN C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000004811658 559069310 /nfs/dbraw/zinc/06/93/10/559069310.db2.gz BBKUJYSMWXKBEP-CQSZACIVSA-N 0 0 420.600 4.594 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@H](c3cccc(F)c3)C12 ZINC000096319732 559110085 /nfs/dbraw/zinc/11/00/85/559110085.db2.gz HJYZVGFNDZCIKJ-HXUWFJFHSA-N 0 0 424.476 4.871 50 30 HJEARN C=CCn1c(SCC(=O)OC(C)(C)C)nc2scc(-c3cccs3)c2c1=O ZINC000013987811 559130437 /nfs/dbraw/zinc/13/04/37/559130437.db2.gz OLXJJIHHLPNBLS-UHFFFAOYSA-N 0 0 420.581 4.806 50 30 HJEARN O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccccc1)c1ccccc1 ZINC000100161451 559131318 /nfs/dbraw/zinc/13/13/18/559131318.db2.gz YXYOJEMCUKCGOL-HHQODBOJSA-N 0 0 411.417 4.966 50 30 HJEARN O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2ccccc2)N1/N=C/c1ccccc1 ZINC000100874355 559141457 /nfs/dbraw/zinc/14/14/57/559141457.db2.gz ZBMBLUNPUQBZHZ-XNDIAZDPSA-N 0 0 412.518 4.597 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/C1CCCCCC1 ZINC000103459122 559155935 /nfs/dbraw/zinc/15/59/35/559155935.db2.gz MUYBGPCDLISENX-OLRQPGBRSA-N 0 0 407.967 4.711 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S/C1=N/C1CCCCCC1 ZINC000103459136 559155971 /nfs/dbraw/zinc/15/59/71/559155971.db2.gz AVIJUDRQIJFQKZ-MBOBHEEDSA-N 0 0 407.967 4.711 50 30 HJEARN CCCCn1nc(C)c(/C=C/C(=O)Oc2c(Cl)cc(C#N)cc2OC)c1Cl ZINC000024042920 559188534 /nfs/dbraw/zinc/18/85/34/559188534.db2.gz HUYJMQGVDKITJO-VOTSOKGWSA-N 0 0 408.285 4.798 50 30 HJEARN Cc1cc(C)nc(N=NCc2ccccc2OCc2cccc(Br)c2)n1 ZINC000004872075 559194492 /nfs/dbraw/zinc/19/44/92/559194492.db2.gz KHRMNVGQZCBMLD-WSDLNYQXSA-N 0 0 411.303 4.881 50 30 HJEARN COc1cc2nc(SCCCC#N)n(C3CCCCCC3)c(=N)c2cc1OC ZINC000100330748 559195432 /nfs/dbraw/zinc/19/54/32/559195432.db2.gz FRFXLMHHOZWWMO-UHFFFAOYSA-N 0 0 400.548 4.824 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)c(C)c2)CC1=O ZINC000004910468 559202223 /nfs/dbraw/zinc/20/22/23/559202223.db2.gz SEQYMYZWCJLPBT-GOSISDBHSA-N 0 0 423.944 4.969 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2)CC1=O ZINC000004910676 559202416 /nfs/dbraw/zinc/20/24/16/559202416.db2.gz XQVZIMYOOUMXHF-FQEVSTJZSA-N 0 0 403.526 4.706 50 30 HJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000005093979 559244426 /nfs/dbraw/zinc/24/44/26/559244426.db2.gz NQDZYPDSFMAGPI-KVZWLNNISA-N 0 0 413.518 4.859 50 30 HJEARN N#Cc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(cc(F)cc3F)s2)cc1 ZINC000005265248 560553551 /nfs/dbraw/zinc/55/35/51/560553551.db2.gz DWSNLLJSDVQBFY-UHFFFAOYSA-N 0 0 406.417 4.688 50 30 HJEARN Cc1cccnc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000005433439 560587379 /nfs/dbraw/zinc/58/73/79/560587379.db2.gz CRCOWAMYSPYFHY-NRFANRHFSA-N 0 0 419.500 4.772 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc(C)cc1 ZINC000005478020 560594943 /nfs/dbraw/zinc/59/49/43/560594943.db2.gz SJXYFSMHRFSVFA-UHFFFAOYSA-N 0 0 408.527 4.569 50 30 HJEARN CC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)/C=C/N(C)C ZINC000005480827 560595978 /nfs/dbraw/zinc/59/59/78/560595978.db2.gz OAETZMCJSDUWKV-OUKQBFOZSA-N 0 0 404.337 4.998 50 30 HJEARN COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)cc1 ZINC000006647654 560632728 /nfs/dbraw/zinc/63/27/28/560632728.db2.gz WGHQVAMBYCOJDF-WUXMJOGZSA-N 0 0 416.429 4.677 50 30 HJEARN COc1cccc(/C=C/C(=O)c2ccc(OC(F)F)cc2OC(F)F)c1OC ZINC000007747626 560636098 /nfs/dbraw/zinc/63/60/98/560636098.db2.gz XETXIOBCIHDHFZ-RMKNXTFCSA-N 0 0 400.324 4.803 50 30 HJEARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)Oc1ccc(-c4ccc(C#N)cc4)cc1)(C3)C2 ZINC000017918112 560730554 /nfs/dbraw/zinc/73/05/54/560730554.db2.gz ZAQRQSGJFZEWCE-ADXLDGDMSA-N 0 0 414.505 4.606 50 30 HJEARN C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCc1ccccc1Cl ZINC000018201320 560783844 /nfs/dbraw/zinc/78/38/44/560783844.db2.gz DPUGFWVJRHNEFB-UHFFFAOYSA-N 0 0 416.909 4.730 50 30 HJEARN COc1ccccc1C[C@@](C#N)(CC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 ZINC000005696282 560786382 /nfs/dbraw/zinc/78/63/82/560786382.db2.gz KIKOCKUOXSSERS-VWLOTQADSA-N 0 0 410.477 4.604 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccc(Cl)c1 ZINC000101284685 560790524 /nfs/dbraw/zinc/79/05/24/560790524.db2.gz UDFOBTLSONGUAJ-SFHVURJKSA-N 0 0 403.914 4.519 50 30 HJEARN C=CCOc1cccc(/C=C2/C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OCC)c1 ZINC000101650833 560798035 /nfs/dbraw/zinc/79/80/35/560798035.db2.gz WIWRVLXQJQDEQO-CJLVFECKSA-N 0 0 403.478 4.827 50 30 HJEARN CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000101735906 560800016 /nfs/dbraw/zinc/80/00/16/560800016.db2.gz NYZRCLTUXLRNCH-BRBBDLJVSA-N 0 0 419.506 4.815 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000102540249 560814212 /nfs/dbraw/zinc/81/42/12/560814212.db2.gz XZSGDJRUOGHCJY-LFVOPCPISA-N 0 0 422.481 4.834 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102543792 560814559 /nfs/dbraw/zinc/81/45/59/560814559.db2.gz ZIXVDONVQBPBHO-MOBKVPTQSA-N 0 0 401.462 4.772 50 30 HJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102803857 560826588 /nfs/dbraw/zinc/82/65/88/560826588.db2.gz YIKMGGFYGJEZGB-WOOAAIBNSA-N 0 0 419.506 4.596 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102800865 560828491 /nfs/dbraw/zinc/82/84/91/560828491.db2.gz FRZKPXLOZQFZAX-GHNGSUTGSA-N 0 0 414.299 4.671 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102864884 560832614 /nfs/dbraw/zinc/83/26/14/560832614.db2.gz ODJNIQCISAOIGK-MRJHHRETSA-N 0 0 418.880 4.665 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2F)cc1 ZINC000102878268 560833397 /nfs/dbraw/zinc/83/33/97/560833397.db2.gz JWBLHVUGCHVSGA-MRJHHRETSA-N 0 0 405.400 4.900 50 30 HJEARN CCCCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2)cc1 ZINC000045940524 568421816 /nfs/dbraw/zinc/42/18/16/568421816.db2.gz YSILKZWRZLXDHP-UHFFFAOYSA-N 0 0 402.498 4.659 50 30 HJEARN Cc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)c(Cl)c2)cc1C ZINC000045940510 568421825 /nfs/dbraw/zinc/42/18/25/568421825.db2.gz UYKXRBIBXHPMQO-UHFFFAOYSA-N 0 0 410.880 4.698 50 30 HJEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Br)c2)c1 ZINC000046128504 568429011 /nfs/dbraw/zinc/42/90/11/568429011.db2.gz HTJKAAJFNZXUBR-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)cc(OCC)c1OCC ZINC000000803469 568484341 /nfs/dbraw/zinc/48/43/41/568484341.db2.gz XUHAFKMPMDIAPQ-UHFFFAOYSA-N 0 0 400.500 4.557 50 30 HJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(C)=O)n2)cc1OC ZINC000000804073 568485775 /nfs/dbraw/zinc/48/57/75/568485775.db2.gz OBCQKRHEARPMDS-NSHDSACASA-N 0 0 410.417 4.726 50 30 HJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C)o2)C4=O)cc1 ZINC000604405110 568492465 /nfs/dbraw/zinc/49/24/65/568492465.db2.gz WVNSLBYTBHLOQU-ISRVBRPNSA-N 0 0 402.402 4.654 50 30 biogenic HJEARN CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cn2ccccc2c1C#N ZINC000024952524 568498202 /nfs/dbraw/zinc/49/82/02/568498202.db2.gz BAYOUJOQAGHRFM-UHFFFAOYSA-N 0 0 415.324 4.968 50 30 HJEARN C=CCNC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl ZINC000002842255 568511085 /nfs/dbraw/zinc/51/10/85/568511085.db2.gz MFEVRNFRFQTWPG-UHFFFAOYSA-N 0 0 409.338 4.781 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)[C@H](C)CCC3 ZINC000002898921 568511480 /nfs/dbraw/zinc/51/14/80/568511480.db2.gz VJIFMVONSBPYDN-CYBMUJFWSA-N 0 0 408.552 4.813 50 30 HJEARN N#CCCSc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000095953603 568668611 /nfs/dbraw/zinc/66/86/11/568668611.db2.gz XTQUIZIVWNNWRO-QGZVFWFLSA-N 0 0 408.527 4.575 50 30 HJEARN C=CCn1c(SC[C@H](C)C(=O)c2ccc(F)c(F)c2)nnc1-c1ccoc1C ZINC000096006590 568682916 /nfs/dbraw/zinc/68/29/16/568682916.db2.gz REXFNSJQDDJPBM-LBPRGKRZSA-N 0 0 403.454 4.922 50 30 HJEARN CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C\C=Nc1ccccc1 ZINC000254503763 568690849 /nfs/dbraw/zinc/69/08/49/568690849.db2.gz COJFQYWIEHIOKA-NXRABTBVSA-N 0 0 423.460 4.890 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1F ZINC000012391072 568695579 /nfs/dbraw/zinc/69/55/79/568695579.db2.gz POBDPQMIULGHBM-UHFFFAOYSA-N 0 0 412.486 4.515 50 30 HJEARN C=CCNC(=O)c1cc2scc(Br)c2n1Cc1ccc(F)cc1F ZINC000096280429 568718091 /nfs/dbraw/zinc/71/80/91/568718091.db2.gz SDFXWKQOEIFAMS-UHFFFAOYSA-N 0 0 411.271 4.708 50 30 HJEARN C=CCn1c(SCc2cccc(C(=O)N3CCCC3)c2)nnc1-c1ccc(C)cc1 ZINC000096290978 568720607 /nfs/dbraw/zinc/72/06/07/568720607.db2.gz OCVDMKOCSDOOLZ-UHFFFAOYSA-N 0 0 418.566 4.968 50 30 HJEARN O=C1CCCC2=Nc3nc(-c4cccnc4)nn3[C@@H](c3ccc(Cl)cc3Cl)C12 ZINC000000944334 568754315 /nfs/dbraw/zinc/75/43/15/568754315.db2.gz JMYCKWKHRGOOJO-SFHVURJKSA-N 0 0 412.280 4.669 50 30 HJEARN C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000254305114 568756365 /nfs/dbraw/zinc/75/63/65/568756365.db2.gz MDTBKPVVPCIBIT-UJCVZYHKSA-N 0 0 416.945 4.918 50 30 HJEARN CCOC(=O)CSc1sc(C(=O)OCC)c(-c2ccc(Cl)cc2)c1C#N ZINC000001037685 568764045 /nfs/dbraw/zinc/76/40/45/568764045.db2.gz DYRCKFKPDGNZDZ-UHFFFAOYSA-N 0 0 409.916 4.772 50 30 HJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(I)c3)sc2C1 ZINC000001119430 568770985 /nfs/dbraw/zinc/77/09/85/568770985.db2.gz ITDFBDZQRHYKHV-JTQLQIEISA-N 0 0 422.291 4.601 50 30 HJEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)c1ccc[nH]1 ZINC000002625666 568789210 /nfs/dbraw/zinc/78/92/10/568789210.db2.gz WZNBCAYWLXMXBJ-UHFFFAOYSA-N 0 0 407.520 4.614 50 30 HJEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl ZINC000002791985 568809393 /nfs/dbraw/zinc/80/93/93/568809393.db2.gz XKRTVSDCRKLZHE-ZDUSSCGKSA-N 0 0 404.967 4.958 50 30 HJEARN Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000029096523 568818956 /nfs/dbraw/zinc/81/89/56/568818956.db2.gz KXHYRKYRYKJDBV-UHFFFAOYSA-N 0 0 421.570 4.646 50 30 HJEARN O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000082112851 568822107 /nfs/dbraw/zinc/82/21/07/568822107.db2.gz OAJJFTWRZAMMMZ-QFIPXVFZSA-N 0 0 423.513 4.790 50 30 HJEARN COc1ccc(C2=NN([C@@H](C#N)c3cccc(OC)c3O)[C@@H](c3ccccc3)C2)cc1 ZINC000005879985 568827696 /nfs/dbraw/zinc/82/76/96/568827696.db2.gz SWVGDDFZYUUEOJ-PKTZIBPZSA-N 0 0 413.477 4.825 50 30 HJEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)c1 ZINC000005932582 568830225 /nfs/dbraw/zinc/83/02/25/568830225.db2.gz INQNBIBUMCEESQ-MSXFZWOLSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006005302 568835063 /nfs/dbraw/zinc/83/50/63/568835063.db2.gz SLGPVFHCTYGSCA-SJCJKPOMSA-N 0 0 413.543 4.763 50 30 HJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006005246 568835070 /nfs/dbraw/zinc/83/50/70/568835070.db2.gz SLGPVFHCTYGSCA-YVEFUNNKSA-N 0 0 413.543 4.763 50 30 HJEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)cc2Cl)cs1 ZINC000029823394 568836471 /nfs/dbraw/zinc/83/64/71/568836471.db2.gz XHISSOSIVOKVNW-NSHDSACASA-N 0 0 401.850 4.880 50 30 HJEARN CCCCn1nc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2ccccc2c1=O ZINC000003412212 568858259 /nfs/dbraw/zinc/85/82/59/568858259.db2.gz CCHZZWRZMBTNEH-CQSZACIVSA-N 0 0 420.538 4.507 50 30 HJEARN N#Cc1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c32)cc1 ZINC000003240411 568866306 /nfs/dbraw/zinc/86/63/06/568866306.db2.gz JPOPAZMWXBNQTR-UHFFFAOYSA-N 0 0 402.504 4.961 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCSc1ccccc1Cl ZINC000003284649 568872236 /nfs/dbraw/zinc/87/22/36/568872236.db2.gz BVGMZHROVDSYBY-UHFFFAOYSA-N 0 0 409.294 4.529 50 30 HJEARN CCCC(=O)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000001234030 568882062 /nfs/dbraw/zinc/88/20/62/568882062.db2.gz VYHJITGGLGRCIM-QGZVFWFLSA-N 0 0 412.313 4.817 50 30 HJEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 ZINC000012648456 568885930 /nfs/dbraw/zinc/88/59/30/568885930.db2.gz MAATUGZWJPEGEM-UHFFFAOYSA-N 0 0 412.518 4.881 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2Cl)cc1 ZINC000005446248 568907014 /nfs/dbraw/zinc/90/70/14/568907014.db2.gz WQSDLGIATVZKFT-HXUWFJFHSA-N 0 0 404.853 4.826 50 30 HJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c1OC ZINC000218020683 568923433 /nfs/dbraw/zinc/92/34/33/568923433.db2.gz BBOBXQSRZQRWIU-MXDDHBLUSA-N 0 0 408.450 4.759 50 30 biogenic HJEARN CCOC(=O)c1ccc(/N=C2\c3cc(OC)cc4c3N(C2=O)C(C)(C)C[C@H]4C)cc1 ZINC000001411214 568931471 /nfs/dbraw/zinc/93/14/71/568931471.db2.gz IKZVKFZGIZOSAY-RUPJRZHISA-N 0 0 406.482 4.625 50 30 HJEARN COc1ccnc(-n2cccc2/C=N/OCc2ccc(Cl)cc2Cl)c1C#N ZINC000004024601 568933844 /nfs/dbraw/zinc/93/38/44/568933844.db2.gz RQRZPDDPMFCHQZ-BHGWPJFGSA-N 0 0 401.253 4.610 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(OCc2ccccc2)c1 ZINC000004026604 568933893 /nfs/dbraw/zinc/93/38/93/568933893.db2.gz WKGMPTDXBKVASB-YRNVUSSQSA-N 0 0 402.446 4.942 50 30 biogenic HJEARN COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000218603852 568939731 /nfs/dbraw/zinc/93/97/31/568939731.db2.gz UBDJHCBIWWGMDE-QFIPXVFZSA-N 0 0 419.550 4.728 50 30 HJEARN Cc1c(C#N)c(NC(=O)/C=C/c2cccs2)sc1Cc1ccc2c(c1)OCO2 ZINC000004087342 568940856 /nfs/dbraw/zinc/94/08/56/568940856.db2.gz OLXHLCFQIIQQPY-FNORWQNLSA-N 0 0 408.504 4.961 50 30 HJEARN COCCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1 ZINC000004106745 568943506 /nfs/dbraw/zinc/94/35/06/568943506.db2.gz DGGBNESHZJHTAC-VAIDFFMQSA-N 0 0 421.566 4.927 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000004170201 568948054 /nfs/dbraw/zinc/94/80/54/568948054.db2.gz NGMHZEADLUSAHL-QFIPXVFZSA-N 0 0 401.462 4.929 50 30 HJEARN CC(=O)c1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000004270076 568956629 /nfs/dbraw/zinc/95/66/29/568956629.db2.gz PTWQXHVNBMVYOI-UHFFFAOYSA-N 0 0 414.490 4.601 50 30 HJEARN N#Cc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(cc(F)cc3F)s2)cc1 ZINC000004273311 568957848 /nfs/dbraw/zinc/95/78/48/568957848.db2.gz UBBFBPYGQKLWND-UHFFFAOYSA-N 0 0 406.417 4.688 50 30 HJEARN Cc1ccc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000004279860 568958511 /nfs/dbraw/zinc/95/85/11/568958511.db2.gz QVQVZUQXDQCDMG-NRFANRHFSA-N 0 0 400.482 4.617 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1cccnc1 ZINC000005025968 568964804 /nfs/dbraw/zinc/96/48/04/568964804.db2.gz LEWMAWXZPPRZLM-UHFFFAOYSA-N 0 0 413.934 4.527 50 30 HJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCC[C@H]2c2cccn2C)c1C#N ZINC000008156884 568978174 /nfs/dbraw/zinc/97/81/74/568978174.db2.gz SVBZSJCFRGEXAM-QFIPXVFZSA-N 0 0 407.562 4.596 50 30 HJEARN N#Cc1cccnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000008157155 568978588 /nfs/dbraw/zinc/97/85/88/568978588.db2.gz UVOWDYNBQCBTFV-OAHLLOKOSA-N 0 0 410.549 4.546 50 30 HJEARN C=CCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1 ZINC000011818828 568992335 /nfs/dbraw/zinc/99/23/35/568992335.db2.gz FJVLZYVEUPWHDK-UHFFFAOYSA-N 0 0 402.416 4.809 50 30 HJEARN COc1ccc2cc([C@H](C)C(=O)NCCSCc3ccccc3C#N)ccc2c1 ZINC000008350367 568995066 /nfs/dbraw/zinc/99/50/66/568995066.db2.gz BNJNRQPEKTVDDJ-KRWDZBQOSA-N 0 0 404.535 4.873 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1OC ZINC000008394679 568998978 /nfs/dbraw/zinc/99/89/78/568998978.db2.gz BUMSWKXBPCMNTH-UHFFFAOYSA-N 0 0 405.523 4.603 50 30 HJEARN C=CCSc1nn(CC(C)C)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3 ZINC000015839497 569005080 /nfs/dbraw/zinc/00/50/80/569005080.db2.gz MMGKLBGDMBLQRW-HSZRJFAPSA-N 0 0 408.571 4.716 50 30 HJEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000001146391 569006298 /nfs/dbraw/zinc/00/62/98/569006298.db2.gz NWKWZZNRVZFLTC-DHDCSXOGSA-N 0 0 406.872 4.895 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1Cl ZINC000001120544 569006442 /nfs/dbraw/zinc/00/64/42/569006442.db2.gz ONHBUISKDPBHPZ-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1 ZINC000002478079 569007329 /nfs/dbraw/zinc/00/73/29/569007329.db2.gz XYCPCARDOFXIBF-LJQANCHMSA-N 0 0 416.458 4.564 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Cl)cc1 ZINC000002453537 569007465 /nfs/dbraw/zinc/00/74/65/569007465.db2.gz DXNHQFISTUKDTN-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=C1C(=O)C[C@H]2C[C@@H]3C(=C)[C@@H](OCOC)CC[C@@]3(C)[C@H]3OC(C)(C)O[C@@H]3[C@H]1C2(C)C ZINC000071786594 569013063 /nfs/dbraw/zinc/01/30/63/569013063.db2.gz CXBRPGDXWUIAJH-QPCGIFMOSA-N 0 0 418.574 4.659 50 30 HJEARN CCOC(=O)C1=C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCCCCCC1 ZINC000104277581 569013212 /nfs/dbraw/zinc/01/32/12/569013212.db2.gz JWOYIZHUOPFSOW-VHAMKEJYSA-N 0 0 406.439 4.585 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006149639 569014998 /nfs/dbraw/zinc/01/49/98/569014998.db2.gz QRRZVCIKMWROCI-NRFANRHFSA-N 0 0 407.466 4.574 50 30 HJEARN CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c1C ZINC000015862456 569015808 /nfs/dbraw/zinc/01/58/08/569015808.db2.gz PMWVCDCWJBUEGO-UHFFFAOYSA-N 0 0 415.493 4.523 50 30 HJEARN C=CCN1C(=S)N=NC1c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 ZINC000017090050 569016967 /nfs/dbraw/zinc/01/69/67/569016967.db2.gz IEFFHNHWKGSCGH-UHFFFAOYSA-N 0 0 414.538 4.909 50 30 HJEARN C=CC[C@@H]1O[C@H](CCS(=O)(=O)c2ccccc2)C[C@H](OCc2ccccc2)[C@H]1C ZINC000034655108 569027749 /nfs/dbraw/zinc/02/77/49/569027749.db2.gz CBWHTTNGRQUBCZ-ZXHYAQOVSA-N 0 0 414.567 4.806 50 30 HJEARN C=CCNC(=O)CSc1nc(C(F)(F)F)cc(-c2ccc(C)c(C)c2)c1C#N ZINC000006276107 569036739 /nfs/dbraw/zinc/03/67/39/569036739.db2.gz CUZGHQIISBWPSB-UHFFFAOYSA-N 0 0 405.445 4.650 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006419773 569046966 /nfs/dbraw/zinc/04/69/66/569046966.db2.gz XEHIUXBERIQDFA-SFHVURJKSA-N 0 0 414.845 4.627 50 30 HJEARN C=CCc1cccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1O ZINC000239038721 569053963 /nfs/dbraw/zinc/05/39/63/569053963.db2.gz DTFHNXLVPCXPSI-UHFFFAOYSA-N 0 0 405.310 4.857 50 30 HJEARN COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1Sc1ccccc1C#N ZINC000006587096 569067821 /nfs/dbraw/zinc/06/78/21/569067821.db2.gz VXWAXYFNENWHSS-UHFFFAOYSA-N 0 0 417.490 4.929 50 30 HJEARN CSc1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1 ZINC000006609605 569072035 /nfs/dbraw/zinc/07/20/35/569072035.db2.gz VAUGZHAWBKVINJ-UHFFFAOYSA-N 0 0 416.930 4.782 50 30 HJEARN COc1cc(C=C2SC(=Nc3ccccc3Br)NC2=O)ccc1O ZINC000006641572 569079897 /nfs/dbraw/zinc/07/98/97/569079897.db2.gz SXQCFGHYESQTLV-DHDCSXOGSA-N 0 0 405.273 4.895 50 30 HJEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(-c3cccc(Cl)c3)nn21 ZINC000006732512 569103502 /nfs/dbraw/zinc/10/35/02/569103502.db2.gz MOHGWDLFJYBVFC-HXUWFJFHSA-N 0 0 406.873 4.629 50 30 HJEARN C=CCN(C(=O)CSc1nnc(CC)n2c3ccsc3cc12)c1ccccc1 ZINC000006893877 569175439 /nfs/dbraw/zinc/17/54/39/569175439.db2.gz MMBRQGMXYKCFLZ-UHFFFAOYSA-N 0 0 408.552 4.818 50 30 HJEARN C[C@@H]1Cc2ccccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000006911709 569180827 /nfs/dbraw/zinc/18/08/27/569180827.db2.gz HBMFLRCJYUIVIC-MRXNPFEDSA-N 0 0 412.518 4.600 50 30 HJEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1cccs1)C1C(=O)CCCC1=N2 ZINC000013123638 569211305 /nfs/dbraw/zinc/21/13/05/569211305.db2.gz HUPQEHWNRMOCQP-LJQANCHMSA-N 0 0 408.552 4.962 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1 ZINC000524730821 569212034 /nfs/dbraw/zinc/21/20/34/569212034.db2.gz YMVYRZZIGARMQJ-RKQRPNFGSA-N 0 0 408.450 4.759 50 30 biogenic HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1OC(F)F)[C@H](c1ccco1)CC(=O)O3 ZINC000524734673 569213693 /nfs/dbraw/zinc/21/36/93/569213693.db2.gz BBPDAIDAXNIQNY-KPYNCUPYSA-N 0 0 424.355 4.938 50 30 HJEARN COc1ccc(-c2cc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)ccc2OC)cc1 ZINC000007363974 569235512 /nfs/dbraw/zinc/23/55/12/569235512.db2.gz RQYCVHWUZOUAIA-INIZCTEOSA-N 0 0 401.466 4.682 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1c(F)cccc1Cl ZINC000170618194 569247898 /nfs/dbraw/zinc/24/78/98/569247898.db2.gz NRHAOPQWVITGCH-BTYIYWSLSA-N 0 0 402.849 4.807 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2ccc3ccccc3n2)c1C#N ZINC000009882721 569251428 /nfs/dbraw/zinc/25/14/28/569251428.db2.gz PNEPJAQOYSNKES-UHFFFAOYSA-N 0 0 416.506 4.897 50 30 HJEARN C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000005478292 569255677 /nfs/dbraw/zinc/25/56/77/569255677.db2.gz JRQCDWUVZUDZOA-XMMPIXPASA-N 0 0 420.465 4.614 50 30 HJEARN C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000002544637 569288442 /nfs/dbraw/zinc/28/84/42/569288442.db2.gz FZFXJIMAENOWDA-UHFFFAOYSA-N 0 0 421.570 4.732 50 30 HJEARN COc1ccc(N=C2S/C(=C/c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000252588699 569294857 /nfs/dbraw/zinc/29/48/57/569294857.db2.gz ADUQDWOLHVZNDF-IDZYDBAESA-N 0 0 418.902 4.600 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccccc2OCC#N)SC1=Nc1ccc(OC)cc1 ZINC000252597220 569296547 /nfs/dbraw/zinc/29/65/47/569296547.db2.gz CQAVLRBWHBFBDU-OIBHPTRJSA-N 0 0 407.495 4.612 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252606547 569297459 /nfs/dbraw/zinc/29/74/59/569297459.db2.gz GTHSZGHNAYRLOC-HNNYNVTISA-N 0 0 412.511 4.726 50 30 HJEARN COc1ccc2ccccc2c1/C=C1/SC(=Nc2ccccc2)N(N(C)C)C1=O ZINC000252613768 569301000 /nfs/dbraw/zinc/30/10/00/569301000.db2.gz JDXQGZXFXWGHJV-QQAFOXPBSA-N 0 0 403.507 4.929 50 30 HJEARN O=C1CSC(=NN=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)N1 ZINC000252614190 569301016 /nfs/dbraw/zinc/30/10/16/569301016.db2.gz JGVCFYIGOIVEGD-UHFFFAOYSA-N 0 0 417.321 4.549 50 30 HJEARN Cc1ccc(N=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)c([N+](=O)[O-])c2)cc1 ZINC000252621848 569307777 /nfs/dbraw/zinc/30/77/77/569307777.db2.gz NHYVNQFABFGERN-UHFFFAOYSA-N 0 0 410.451 4.730 50 30 HJEARN CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252624765 569309840 /nfs/dbraw/zinc/30/98/40/569309840.db2.gz PUPSVXMHQDOHQP-BFAZLYSXSA-N 0 0 406.385 4.668 50 30 HJEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3ccc(Cl)cc3)N(C)C1=O)S2 ZINC000252629471 569311408 /nfs/dbraw/zinc/31/14/08/569311408.db2.gz UGRTWDNLFVIPEF-OZPHXFORSA-N 0 0 417.943 4.953 50 30 HJEARN Cc1ccc(C2N=NC(=S)N2N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000252635556 569317147 /nfs/dbraw/zinc/31/71/47/569317147.db2.gz WYKJCRMWLFNOAX-UHFFFAOYSA-N 0 0 405.439 4.593 50 30 HJEARN CCN(CC)c1ccc(/C=C2/SC(=Nc3ccccc3)N(N(C)C)C2=O)c(OC)c1 ZINC000252636767 569317390 /nfs/dbraw/zinc/31/73/90/569317390.db2.gz XMNRMRJQUJHSBH-QQAFOXPBSA-N 0 0 424.570 4.622 50 30 HJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1OC ZINC000000662019 569384067 /nfs/dbraw/zinc/38/40/67/569384067.db2.gz DSQRHAPGGORRHE-UHFFFAOYSA-N 0 0 419.506 4.677 50 30 HJEARN C=CCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc21 ZINC000002371801 569389125 /nfs/dbraw/zinc/38/91/25/569389125.db2.gz XPLCSNAMWAPZDK-UHFFFAOYSA-N 0 0 400.482 4.841 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccco1 ZINC000002424323 569398427 /nfs/dbraw/zinc/39/84/27/569398427.db2.gz BMLCFOLIWQVMAJ-ZDLGFXPLSA-N 0 0 411.207 4.878 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1OC ZINC000002437061 569399733 /nfs/dbraw/zinc/39/97/33/569399733.db2.gz DTYNJACHQGTDPH-MTJSOVHGSA-N 0 0 420.392 4.678 50 30 HJEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000007942310 569401965 /nfs/dbraw/zinc/40/19/65/569401965.db2.gz GSUMNMQORQBSOW-UHFFFAOYSA-N 0 0 404.417 4.700 50 30 HJEARN COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1 ZINC000002449263 569402293 /nfs/dbraw/zinc/40/22/93/569402293.db2.gz QWKVQVYOJYHALP-UHFFFAOYSA-N 0 0 402.479 4.759 50 30 HJEARN COc1cc(Br)c(O)c(CN=Nc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000012951305 569405098 /nfs/dbraw/zinc/40/50/98/569405098.db2.gz WTYGVLGXEGZSJX-IGCPIRJNSA-N 0 0 424.604 4.677 50 30 HJEARN CNC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)cc1Cl ZINC000328593357 569415542 /nfs/dbraw/zinc/41/55/42/569415542.db2.gz BYKQIISMVVXTEE-TZMCWYRMSA-N 0 0 409.914 4.898 50 30 HJEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1COc1ccc(F)cc1 ZINC000019840965 569430859 /nfs/dbraw/zinc/43/08/59/569430859.db2.gz VPVLKIXSIUKREC-UHFFFAOYSA-N 0 0 403.457 4.808 50 30 HJEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(O)cc1 ZINC000019867638 569431382 /nfs/dbraw/zinc/43/13/82/569431382.db2.gz PLAHZMLUTMBQFH-UHFFFAOYSA-N 0 0 420.881 4.589 50 30 HJEARN COc1ccc(C)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(C)cc32)CC1 ZINC000038653289 571052533 /nfs/dbraw/zinc/05/25/33/571052533.db2.gz RRDGVCNYFUJBJM-UHFFFAOYSA-N 0 0 414.509 4.587 50 30 HJEARN CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 ZINC000008601791 571090506 /nfs/dbraw/zinc/09/05/06/571090506.db2.gz KMRSQXZCDRCKDS-UHFFFAOYSA-N 0 0 410.543 4.654 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000008740522 571110343 /nfs/dbraw/zinc/11/03/43/571110343.db2.gz HGVPMZLIOQWIRY-FQEVSTJZSA-N 0 0 420.465 4.965 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000008892650 571142614 /nfs/dbraw/zinc/14/26/14/571142614.db2.gz WSFBLUVDSGCYDE-IBGZPJMESA-N 0 0 422.481 4.990 50 30 HJEARN C=CCN1c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2OCC(C)(C)C1=O ZINC000008958741 571181824 /nfs/dbraw/zinc/18/18/24/571181824.db2.gz AIBISINAKYHLDT-UHFFFAOYSA-N 0 0 418.415 4.895 50 30 HJEARN Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)o1 ZINC000008990900 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C=CCn1c(=O)c2c3c(sc2nc1SCc1nc2ccccc2[nH]1)CCCC3 ZINC000000641525 519158823 /nfs/dbraw/zinc/15/88/23/519158823.db2.gz PSFQFRHHYLDYOY-UHFFFAOYSA-N 0 0 408.552 4.691 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccoc1C ZINC000007644527 519257836 /nfs/dbraw/zinc/25/78/36/519257836.db2.gz JQJKQCRHWFVMEP-OAHLLOKOSA-N 0 0 412.515 4.544 50 30 HJEARN C=CCn1c(S[C@H](C)c2nc(C)no2)nc2scc(-c3ccccc3)c2c1=O ZINC000032905995 519259366 /nfs/dbraw/zinc/25/93/66/519259366.db2.gz GMWBCHOVWNWQBH-GFCCVEGCSA-N 0 0 410.524 4.856 50 30 HJEARN CC(=O)N(c1nc(/C=C\C(=O)c2cccc(O)c2)cs1)c1ccc(F)cc1F ZINC000096924531 519475647 /nfs/dbraw/zinc/47/56/47/519475647.db2.gz NJOXOGMNSVHGHK-VURMDHGXSA-N 0 0 400.406 4.708 50 30 HJEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2cccc(NC(=O)C(F)(F)F)c2)cc1 ZINC000032831746 519712649 /nfs/dbraw/zinc/71/26/49/519712649.db2.gz AGDVWAJSRQQDLK-IZZDOVSWSA-N 0 0 419.403 4.613 50 30 HJEARN CCCCCCCCCCCCNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000100813478 520010278 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COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c1OC ZINC000004684665 558895298 /nfs/dbraw/zinc/89/52/98/558895298.db2.gz AEORRRQSUVZPOQ-OAQYLSRUSA-N 0 0 403.482 4.712 50 30 HJEARN CCCCCCCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(N)=O ZINC000097944410 558951242 /nfs/dbraw/zinc/95/12/42/558951242.db2.gz VXAAGBPTMJKCAF-UHFFFAOYSA-N 0 0 409.596 4.717 50 30 HJEARN C/C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccc([N+](=O)[O-])c1 ZINC000019682483 558957064 /nfs/dbraw/zinc/95/70/64/558957064.db2.gz UGQUVGMUWIIAFL-ITYLOYPMSA-N 0 0 412.493 4.706 50 30 HJEARN CC(=O)/N=C1\NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1 ZINC000033288466 559044345 /nfs/dbraw/zinc/04/43/45/559044345.db2.gz OKPVLYUWIQMYAF-CAOOACKPSA-N 0 0 421.305 4.679 50 30 HJEARN N#Cc1cccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(F)cc4)o3)cc2)c1 ZINC000033308279 559052415 /nfs/dbraw/zinc/05/24/15/559052415.db2.gz XVICYIWREWRDBU-UHFFFAOYSA-N 0 0 414.396 4.579 50 30 HJEARN CC(C)Nc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N ZINC000033324486 559058232 /nfs/dbraw/zinc/05/82/32/559058232.db2.gz FKEKMWMVEVAGJB-UHFFFAOYSA-N 0 0 402.248 4.968 50 30 HJEARN Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc(O)c(Br)c3)S2)c1 ZINC000098087426 559065415 /nfs/dbraw/zinc/06/54/15/559065415.db2.gz BIQFNNVZCIFMQB-CXUHLZMHSA-N 0 0 403.301 4.663 50 30 HJEARN N=C(Nc1ccc2ccccc2c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100041345 559115692 /nfs/dbraw/zinc/11/56/92/559115692.db2.gz IXBAELKGHIHFIV-GOSISDBHSA-N 0 0 409.898 4.505 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@H](c3ccc(F)cc3)C12 ZINC000097964548 559125389 /nfs/dbraw/zinc/12/53/89/559125389.db2.gz YBCXHQOCLGLSQR-HXUWFJFHSA-N 0 0 424.476 4.871 50 30 HJEARN CC1(C)CC(=O)C(C(c2ccc([N+](=O)[O-])s2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100004704 559128443 /nfs/dbraw/zinc/12/84/43/559128443.db2.gz ISPZZBBUWYDOMS-IBGZPJMESA-N 0 0 419.499 4.516 50 30 HJEARN COc1cccc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)c1OC ZINC000100415994 559134860 /nfs/dbraw/zinc/13/48/60/559134860.db2.gz HWFWDLWTQAJVRA-FQEVSTJZSA-N 0 0 415.489 4.641 50 30 HJEARN CC(=[NH+]C1CCCCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100699235 559137940 /nfs/dbraw/zinc/13/79/40/559137940.db2.gz DTDSLHKBWXUTSI-FOKLQQMPSA-N 0 0 408.449 4.936 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(CC)cc2)C1=O ZINC000100731837 559138771 /nfs/dbraw/zinc/13/87/71/559138771.db2.gz YZXBLKJAJQAEEF-AQTBWJFISA-N 0 0 424.478 4.701 50 30 HJEARN COc1ccc(C2=C(Nc3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC ZINC000100937731 559142094 /nfs/dbraw/zinc/14/20/94/559142094.db2.gz UKELQCXXUCDGII-UHFFFAOYSA-N 0 0 402.406 4.789 50 30 HJEARN C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000023492175 559176518 /nfs/dbraw/zinc/17/65/18/559176518.db2.gz BURAGZCXRXMHGM-AREMUKBSSA-N 0 0 421.456 4.939 50 30 HJEARN Cc1ccc2nc(NN=Cc3cc4ccccc4[nH]c3=O)nc(-c3ccccc3)c2c1 ZINC000004854605 559192406 /nfs/dbraw/zinc/19/24/06/559192406.db2.gz VOWPSODHKBMKSR-CVKSISIWSA-N 0 0 405.461 4.893 50 30 HJEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004889258 559197819 /nfs/dbraw/zinc/19/78/19/559197819.db2.gz IAQQTWOIECUYBK-VOSQQLOXSA-N 0 0 415.946 4.983 50 30 HJEARN COc1ccc([C@H]2c3c(C)nn(-c4ccc(F)cc4)c3NC3=C2C(=O)CCC3)cc1 ZINC000004917698 559204479 /nfs/dbraw/zinc/20/44/79/559204479.db2.gz UAYASRJCSLVXGX-QFIPXVFZSA-N 0 0 403.457 4.893 50 30 HJEARN Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N/N=C/c1ccc(Br)cc1 ZINC000004940565 559213519 /nfs/dbraw/zinc/21/35/19/559213519.db2.gz FDVJVUIVSRXKPI-CHFFKMNDSA-N 0 0 416.344 4.612 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000004978254 559222263 /nfs/dbraw/zinc/22/22/63/559222263.db2.gz YRDHBJZARXHKJG-UHFFFAOYSA-N 0 0 420.484 4.584 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000005111208 559247006 /nfs/dbraw/zinc/24/70/06/559247006.db2.gz INSUBASWWOMMGH-UHFFFAOYSA-N 0 0 406.825 4.799 50 30 HJEARN Cc1ccnc(NC(=O)NC(O/N=C(\Cl)C(C)C)(C(F)(F)F)C(F)(F)F)c1 ZINC000100708467 559259314 /nfs/dbraw/zinc/25/93/14/559259314.db2.gz XZVNSBCFLUBAOS-MRUKODCESA-N 0 0 420.741 4.557 50 30 HJEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)cc(-c2ccccc2)n1 ZINC000012016945 559271252 /nfs/dbraw/zinc/27/12/52/559271252.db2.gz FAWOPUVZFJZCKA-UHFFFAOYSA-N 0 0 406.536 4.605 50 30 HJEARN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c(Cl)cc1O ZINC000252590396 559278434 /nfs/dbraw/zinc/27/84/34/559278434.db2.gz ASOWVMAHFJTBBO-HNOGDHAQSA-N 0 0 409.294 4.941 50 30 HJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1 ZINC000005180226 559289370 /nfs/dbraw/zinc/28/93/70/559289370.db2.gz JWXRLYBAVDZTGU-UUYOSTAYSA-N 0 0 404.393 4.808 50 30 HJEARN COc1cc([C@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000005218486 560544153 /nfs/dbraw/zinc/54/41/53/560544153.db2.gz UAUXGUXAQNUKCY-JOCHJYFZSA-N 0 0 408.498 4.940 50 30 HJEARN Cc1cc(SCC(=O)Nc2ccc3c(c2)CCC3)n2c3ccccc3nc2c1C#N ZINC000005268791 560559448 /nfs/dbraw/zinc/55/94/48/560559448.db2.gz LIBQGEGJBNYDER-UHFFFAOYSA-N 0 0 412.518 4.887 50 30 HJEARN Cc1cc(SCC2(c3ccccc3)OCCO2)n2c3ccccc3nc2c1C#N ZINC000005454067 560589727 /nfs/dbraw/zinc/58/97/27/560589727.db2.gz GZVIPFMAWXEQEN-UHFFFAOYSA-N 0 0 401.491 4.660 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000005500822 560601117 /nfs/dbraw/zinc/60/11/17/560601117.db2.gz KCMDICNDNPZYNZ-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN COc1cc(C(=O)/C=C\c2c[nH]c3ccc(Br)cc23)cc(OC)c1OC ZINC000200227105 560733195 /nfs/dbraw/zinc/73/31/95/560733195.db2.gz CFCUEULONZGZSD-DAXSKMNVSA-N 0 0 416.271 4.852 50 30 HJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000018167648 560780658 /nfs/dbraw/zinc/78/06/58/560780658.db2.gz FEJXZDKBZBKCOC-HXUWFJFHSA-N 0 0 422.843 4.653 50 30 HJEARN O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000101598165 560797285 /nfs/dbraw/zinc/79/72/85/560797285.db2.gz RYNUPUJPDNGGJU-OAQYLSRUSA-N 0 0 410.425 4.629 50 30 HJEARN COc1ccc(N2C(N)=C(c3nc4ccccc4s3)C(=O)[C@@H]2c2ccccc2)cc1 ZINC000102235727 560808903 /nfs/dbraw/zinc/80/89/03/560808903.db2.gz XWPOAJDAYXQHKC-NRFANRHFSA-N 0 0 413.502 4.763 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1)c1ccccc1 ZINC000102701909 560820338 /nfs/dbraw/zinc/82/03/38/560820338.db2.gz WOEAPSIMAIDXJA-SBXHHDGASA-N 0 0 422.484 4.832 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 ZINC000102803602 560826562 /nfs/dbraw/zinc/82/65/62/560826562.db2.gz LGZJUEFJRWHYJE-SELCWUDQSA-N 0 0 402.431 4.516 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102861207 560831695 /nfs/dbraw/zinc/83/16/95/560831695.db2.gz WFZRMFGPIPZUKM-MRJHHRETSA-N 0 0 418.880 4.665 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102928471 560834556 /nfs/dbraw/zinc/83/45/56/560834556.db2.gz ZVZCTYHIONHCHD-WOOAAIBNSA-N 0 0 413.539 4.504 50 30 HJEARN CCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2)CC1 ZINC000102992353 560836604 /nfs/dbraw/zinc/83/66/04/560836604.db2.gz LINJXNIAYFZOKN-UHFFFAOYSA-N 0 0 408.590 4.693 50 30 HJEARN O=c1c(C=[NH+]C2CCCCCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000106802004 560893878 /nfs/dbraw/zinc/89/38/78/560893878.db2.gz LOBOVLKSMAMAIN-KSEXSDGBSA-N 0 0 408.449 4.936 50 30 HJEARN CSc1cccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2ccncc2)c1 ZINC000045939856 568421657 /nfs/dbraw/zinc/42/16/57/568421657.db2.gz WGUGGSKWUYEVLS-UHFFFAOYSA-N 0 0 404.539 4.818 50 30 HJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046126325 568428583 /nfs/dbraw/zinc/42/85/83/568428583.db2.gz FKRCDVATSYFGSH-UHFFFAOYSA-N 0 0 410.880 4.835 50 30 HJEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NC1CC1 ZINC000000756963 568472551 /nfs/dbraw/zinc/47/25/51/568472551.db2.gz ATBQDDXMUCNSCJ-UHFFFAOYSA-N 0 0 403.482 4.797 50 30 HJEARN N#Cc1ccccc1CSCCNC(=O)c1ccccc1NC(=O)c1cccs1 ZINC000024925374 568486155 /nfs/dbraw/zinc/48/61/55/568486155.db2.gz LGBQKZZKGDQUQW-UHFFFAOYSA-N 0 0 421.547 4.535 50 30 HJEARN C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019973814 568586197 /nfs/dbraw/zinc/58/61/97/568586197.db2.gz QPFNZZXMHGAWOT-UHFFFAOYSA-N 0 0 403.522 4.672 50 30 HJEARN COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 ZINC000020111981 568588951 /nfs/dbraw/zinc/58/89/51/568588951.db2.gz PXGZVCMWRIZPLL-XIKIPACMSA-N 0 0 411.542 4.851 50 30 biogenic HJEARN C=CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000002975788 568608188 /nfs/dbraw/zinc/60/81/88/568608188.db2.gz CLERIHISFJUWIO-UNOMPAQXSA-N 0 0 413.882 4.824 50 30 HJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000020503223 568619540 /nfs/dbraw/zinc/61/95/40/568619540.db2.gz PERZMGDPVFJTBK-HSZRJFAPSA-N 0 0 423.582 4.891 50 30 HJEARN N#Cc1ccnc(N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c1 ZINC000095512048 568635334 /nfs/dbraw/zinc/63/53/34/568635334.db2.gz CCEPQFQOEATGAF-HXUWFJFHSA-N 0 0 400.457 4.614 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1 ZINC000225849085 568680480 /nfs/dbraw/zinc/68/04/80/568680480.db2.gz NNBGSICNTVWMJM-LAUBAEHRSA-N 0 0 402.849 4.807 50 30 HJEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1cccc(O)c1 ZINC000024981332 568703390 /nfs/dbraw/zinc/70/33/90/568703390.db2.gz CDSQXHNZQGMSCJ-UHFFFAOYSA-N 0 0 420.881 4.589 50 30 HJEARN N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1C#N ZINC000000885896 568738980 /nfs/dbraw/zinc/73/89/80/568738980.db2.gz YKHOZTNICJHWKU-UHFFFAOYSA-N 0 0 408.211 4.830 50 30 HJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000000937262 568751911 /nfs/dbraw/zinc/75/19/11/568751911.db2.gz VHZHUMRQUOZCHB-ZBEGNZNMSA-N 0 0 415.946 4.878 50 30 HJEARN O=C(c1cc(F)ccc1OCc1ccccc1)[C@@H]1O[C@H]1c1ccc2c(c1)OCCCO2 ZINC000000940955 568753061 /nfs/dbraw/zinc/75/30/61/568753061.db2.gz BCMDGXDRJCDIAR-DQEYMECFSA-N 0 0 420.436 4.889 50 30 HJEARN CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1 ZINC000000955293 568757391 /nfs/dbraw/zinc/75/73/91/568757391.db2.gz XHNLZUFDIHSEOB-XQNSMLJCSA-N 0 0 410.495 4.645 50 30 HJEARN C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000954561 568758557 /nfs/dbraw/zinc/75/85/57/568758557.db2.gz WERGEMSSDPQAKC-VXGBXAGGSA-N 0 0 419.344 4.913 50 30 HJEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)cc1 ZINC000000999020 568760015 /nfs/dbraw/zinc/76/00/15/568760015.db2.gz FITXCLRWDSMQLY-BBRMVZONSA-N 0 0 417.416 4.729 50 30 HJEARN N#Cc1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000001047019 568764662 /nfs/dbraw/zinc/76/46/62/568764662.db2.gz SGSXTICYJKBZLW-UHFFFAOYSA-N 0 0 422.453 4.816 50 30 HJEARN COc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000001135537 568773924 /nfs/dbraw/zinc/77/39/24/568773924.db2.gz SXWRRQHRXDRQBN-QFIPXVFZSA-N 0 0 400.503 4.508 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1C(F)(F)F)CCCCC2 ZINC000001156366 568774298 /nfs/dbraw/zinc/77/42/98/568774298.db2.gz QGDBNYBIIZSIML-UHFFFAOYSA-N 0 0 405.445 4.972 50 30 HJEARN CN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000001159197 568774458 /nfs/dbraw/zinc/77/44/58/568774458.db2.gz IPRLTBMDYPESOB-UHFFFAOYSA-N 0 0 401.491 4.664 50 30 HJEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1 ZINC000002626153 568789239 /nfs/dbraw/zinc/78/92/39/568789239.db2.gz NOWROOPQMPYOCW-UHFFFAOYSA-N 0 0 412.946 4.501 50 30 HJEARN C[C@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002743059 568805991 /nfs/dbraw/zinc/80/59/91/568805991.db2.gz UGKXRGTWASBOGA-VIFPVBQESA-N 0 0 412.408 4.851 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)C3=CC(=O)[C@@]21C ZINC000257350661 568817905 /nfs/dbraw/zinc/81/79/05/568817905.db2.gz YZEDSRLNMYJIDR-PCUDOMMWSA-N 0 0 400.559 4.903 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(Br)c1 ZINC000057478222 568839813 /nfs/dbraw/zinc/83/98/13/568839813.db2.gz FRTXRBNBZAAFSQ-GOSISDBHSA-N 0 0 424.294 4.581 50 30 HJEARN C[C@@](C#N)(NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C1CC1 ZINC000012549814 568852362 /nfs/dbraw/zinc/85/23/62/568852362.db2.gz IPGSJSDMZBOCAZ-QHCPKHFHSA-N 0 0 402.523 4.644 50 30 HJEARN Cc1cccc(C)c1NC(=O)C1(N2CCN(C(=O)c3ccco3)CC2)CCCCC1 ZINC000057551836 568853582 /nfs/dbraw/zinc/85/35/82/568853582.db2.gz GKZFTOZDZUGBKH-UHFFFAOYSA-N 0 0 409.530 4.645 50 30 HJEARN CCCCCCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000003171583 568859577 /nfs/dbraw/zinc/85/95/77/568859577.db2.gz IHKIOIGYYPIIMH-UHFFFAOYSA-N 0 0 420.376 4.665 50 30 HJEARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)OC1=C2C(=O)c2ccccc21 ZINC000003175779 568859855 /nfs/dbraw/zinc/85/98/55/568859855.db2.gz GVADFKJYDNGVED-QHCPKHFHSA-N 0 0 415.401 4.796 50 30 HJEARN CCOC(=O)c1c(-c2ccc(C)o2)csc1NC=C1C(=O)c2ccccc2C1=O ZINC000003296327 568875047 /nfs/dbraw/zinc/87/50/47/568875047.db2.gz ZJNCTHLVTQMSTI-UHFFFAOYSA-N 0 0 407.447 4.868 50 30 HJEARN C=CCn1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 ZINC000004092045 568885454 /nfs/dbraw/zinc/88/54/54/568885454.db2.gz XYGOPISCRVKSHS-UDWIEESQSA-N 0 0 419.462 4.972 50 30 HJEARN N#Cc1cccc(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c32)c1 ZINC000003359669 568887416 /nfs/dbraw/zinc/88/74/16/568887416.db2.gz HXSXOLYZAWVGIA-UHFFFAOYSA-N 0 0 410.882 4.639 50 30 HJEARN Cc1nc2scc(-c3cccs3)c2c(SCC(=O)N[C@](C)(C#N)C2CC2)n1 ZINC000003386349 568893402 /nfs/dbraw/zinc/89/34/02/568893402.db2.gz UVKKGIUTVYQHLH-LJQANCHMSA-N 0 0 414.581 4.629 50 30 HJEARN N#Cc1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CCCC2)cc1 ZINC000003401702 568896764 /nfs/dbraw/zinc/89/67/64/568896764.db2.gz LPACHCGAGNQKKM-UHFFFAOYSA-N 0 0 406.873 4.847 50 30 HJEARN N#Cc1ccc(-c2ccc(OC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000003445918 568904545 /nfs/dbraw/zinc/90/45/45/568904545.db2.gz WNVJZLBXFPDVMT-UHFFFAOYSA-N 0 0 404.853 4.604 50 30 HJEARN Cc1cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2n1 ZINC000003450515 568905525 /nfs/dbraw/zinc/90/55/25/568905525.db2.gz KBBTYXWDCLYYIL-UHFFFAOYSA-N 0 0 417.519 4.811 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1 ZINC000012660562 568907096 /nfs/dbraw/zinc/90/70/96/568907096.db2.gz COKJNSWJODVMLF-INIZCTEOSA-N 0 0 421.747 4.778 50 30 HJEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)C2CC2)c1SCc1ccccc1Cl ZINC000001385390 568922395 /nfs/dbraw/zinc/92/23/95/568922395.db2.gz OBRRGIWBKGNSEI-GZIVZEMBSA-N 0 0 417.840 4.672 50 30 HJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c1OC ZINC000218020603 568923422 /nfs/dbraw/zinc/92/34/22/568923422.db2.gz BBOBXQSRZQRWIU-VUQQOUJSSA-N 0 0 408.450 4.759 50 30 biogenic HJEARN O=C(Oc1ccc(-c2nccc(C=NNc3ccccc3)n2)cc1)c1ccc(F)cc1 ZINC000004085260 568940162 /nfs/dbraw/zinc/94/01/62/568940162.db2.gz LYKFUOSTDDBAPE-JVWAILMASA-N 0 0 412.424 4.948 50 30 HJEARN COc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C ZINC000004107826 568943623 /nfs/dbraw/zinc/94/36/23/568943623.db2.gz SMFKACXEWOMVNQ-HSHHTGOPSA-N 0 0 417.943 4.953 50 30 HJEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)s1 ZINC000004150294 568946651 /nfs/dbraw/zinc/94/66/51/568946651.db2.gz GQHYUOOAHFJHKX-INIZCTEOSA-N 0 0 415.584 4.841 50 30 HJEARN C=CCN(C(=O)c1cccc(N2CCCC2=O)c1)c1nc(-c2ccccc2)cs1 ZINC000012782345 568958603 /nfs/dbraw/zinc/95/86/03/568958603.db2.gz GAXMLNDAFGZMJH-UHFFFAOYSA-N 0 0 403.507 4.770 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@@H]2c2cccc(O)c2)C1 ZINC000004279874 568958745 /nfs/dbraw/zinc/95/87/45/568958745.db2.gz GKAMSKIZCAFNCG-HXUWFJFHSA-N 0 0 420.900 4.962 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3nc4ccccc4s3)c(=O)oc2c1 ZINC000013607284 569000293 /nfs/dbraw/zinc/00/02/93/569000293.db2.gz NAODBFBKJALPBP-UHFFFAOYSA-N 0 0 420.490 4.847 50 30 HJEARN C=C(C)Cn1nc(SCC)n2c1nc1c(c2=O)C(CC)(CC)Cc2ccccc2-1 ZINC000015839117 569005190 /nfs/dbraw/zinc/00/51/90/569005190.db2.gz PXMLLRMZHMTOBF-UHFFFAOYSA-N 0 0 408.571 4.860 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc(C)c(C)c2c1=O ZINC000000784815 569006017 /nfs/dbraw/zinc/00/60/17/569006017.db2.gz PZQCQWQJFVARKW-UHFFFAOYSA-N 0 0 413.568 4.608 50 30 HJEARN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O ZINC000000981417 569006156 /nfs/dbraw/zinc/00/61/56/569006156.db2.gz ZQPZGCOYXCQZTJ-BOPFTXTBSA-N 0 0 415.312 4.526 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000001182536 569006380 /nfs/dbraw/zinc/00/63/80/569006380.db2.gz XEJOOGYHBQLBDN-DEDYPNTBSA-N 0 0 411.548 4.970 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(OC)cc1 ZINC000001114877 569006388 /nfs/dbraw/zinc/00/63/88/569006388.db2.gz ZJSJDJMESSLANC-UHFFFAOYSA-N 0 0 422.554 4.741 50 30 HJEARN C=CCSc1nc2sc3c(c2c(SCC=C)n1)CCN(C(=O)OCC)C3 ZINC000002180938 569006950 /nfs/dbraw/zinc/00/69/50/569006950.db2.gz WHVFBUXWJJSNTI-UHFFFAOYSA-N 0 0 407.586 4.762 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1 ZINC000002442903 569007342 /nfs/dbraw/zinc/00/73/42/569007342.db2.gz TYSSCJHVLGKXLC-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(OC)cc1 ZINC000002449507 569007451 /nfs/dbraw/zinc/00/74/51/569007451.db2.gz KTQGCVHRQHBLOZ-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C=CCN1C(=O)[C@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccco1 ZINC000004159698 569007853 /nfs/dbraw/zinc/00/78/53/569007853.db2.gz DGSWDVMYQXAILC-XSASXLCVSA-N 0 0 408.310 4.649 50 30 HJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3c[nH]c4ccccc34)C(=O)N2C)cc1 ZINC000101508139 569008157 /nfs/dbraw/zinc/00/81/57/569008157.db2.gz KXCXZWYLLSIARG-DBPHPPTCSA-N 0 0 405.479 4.578 50 30 HJEARN Cc1cccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 ZINC000006133477 569014192 /nfs/dbraw/zinc/01/41/92/569014192.db2.gz MBCFJODJZRCWMS-YYADALCUSA-N 0 0 420.465 4.504 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000019297736 569017849 /nfs/dbraw/zinc/01/78/49/569017849.db2.gz KKKHWLLJYQYUJW-DZGCQCFKSA-N 0 0 418.632 4.570 50 30 HJEARN C=CCSc1nnc(NC(=O)c2ccccc2OCCOc2ccccc2)s1 ZINC000016008488 569025576 /nfs/dbraw/zinc/02/55/76/569025576.db2.gz PVEQVRDQXHENJV-UHFFFAOYSA-N 0 0 413.524 4.526 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006187894 569029567 /nfs/dbraw/zinc/02/95/67/569029567.db2.gz SNIIZYYGMQNJMY-NRFANRHFSA-N 0 0 414.417 4.686 50 30 HJEARN COc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 ZINC000026381435 569031658 /nfs/dbraw/zinc/03/16/58/569031658.db2.gz KEJSBVMLFMXHOD-ONEGZZNKSA-N 0 0 420.248 4.654 50 30 HJEARN O=C(NC1CCCCC1)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006220351 569033365 /nfs/dbraw/zinc/03/33/65/569033365.db2.gz SJHVBDMCCFOAPF-OTUOZYHDSA-N 0 0 404.423 4.576 50 30 HJEARN CCOc1cc(C#N)cc(I)c1OCc1cccc(Cl)c1 ZINC000016425658 569048252 /nfs/dbraw/zinc/04/82/52/569048252.db2.gz JZJIAXFTTAEWQZ-UHFFFAOYSA-N 0 0 413.642 4.794 50 30 HJEARN C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000257356745 569059170 /nfs/dbraw/zinc/05/91/70/569059170.db2.gz KANGXSZHHWDHIV-HCGQNQHISA-N 0 0 400.559 4.757 50 30 HJEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000000721234 569060212 /nfs/dbraw/zinc/06/02/12/569060212.db2.gz YCTBJIWPGUNBSL-SKELBMGJSA-N 0 0 411.457 4.878 50 30 biogenic HJEARN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003876041 569060685 /nfs/dbraw/zinc/06/06/85/569060685.db2.gz QMBJSIBWORFWQT-DFXBJWIESA-N 0 0 404.934 4.752 50 30 biogenic,in-man HJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c(C)c1 ZINC000064473929 569063617 /nfs/dbraw/zinc/06/36/17/569063617.db2.gz MZDIOLRDKPTYFE-UHFFFAOYSA-N 0 0 414.509 4.587 50 30 HJEARN Cc1ccc(Cl)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000064473512 569063731 /nfs/dbraw/zinc/06/37/31/569063731.db2.gz SVZRKVYMNVMDJX-UHFFFAOYSA-N 0 0 404.901 4.923 50 30 HJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1 ZINC000064473647 569063793 /nfs/dbraw/zinc/06/37/93/569063793.db2.gz MCYUTUYDSOVJLU-UHFFFAOYSA-N 0 0 414.509 4.587 50 30 HJEARN CCOc1cc(C#N)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000006541306 569064725 /nfs/dbraw/zinc/06/47/25/569064725.db2.gz GLGKVPPUXAMEIX-UHFFFAOYSA-N 0 0 400.478 4.565 50 30 HJEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)Cc1ccc(Cl)cc1Cl ZINC000004912917 569071670 /nfs/dbraw/zinc/07/16/70/569071670.db2.gz KWTOTHYODYDAGA-UHFFFAOYSA-N 0 0 415.704 4.862 50 30 HJEARN Cc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc1F ZINC000006653652 569082633 /nfs/dbraw/zinc/08/26/33/569082633.db2.gz CAATYUXBROONQK-UHFFFAOYSA-N 0 0 404.470 4.846 50 30 HJEARN COCc1cc(C)nc(N=NCc2ccccc2OCc2ccccc2F)c1C#N ZINC000006714403 569097789 /nfs/dbraw/zinc/09/77/89/569097789.db2.gz UVDBSSKIWVFXMU-LGJNPRDNSA-N 0 0 404.445 4.572 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006720740 569098973 /nfs/dbraw/zinc/09/89/73/569098973.db2.gz ZFVUGIZSSIVYKY-QFIPXVFZSA-N 0 0 408.448 4.880 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)CC(=O)N1Cc1ccccc1C#N ZINC000006735918 569104090 /nfs/dbraw/zinc/10/40/90/569104090.db2.gz UWHRFFUQKSHGPJ-NRFANRHFSA-N 0 0 422.912 4.953 50 30 HJEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCC)cc1 ZINC000006743227 569107992 /nfs/dbraw/zinc/10/79/92/569107992.db2.gz XRLZBLDTGDDQKS-QHCPKHFHSA-N 0 0 403.482 4.529 50 30 HJEARN C=CCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000006850921 569154540 /nfs/dbraw/zinc/15/45/40/569154540.db2.gz AAFKQKSJJDONHU-RXVVDRJESA-N 0 0 418.522 4.512 50 30 HJEARN C=CCSc1nnc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)s1 ZINC000006947580 569188541 /nfs/dbraw/zinc/18/85/41/569188541.db2.gz VSUHJAULMUDBEH-UHFFFAOYSA-N 0 0 402.570 4.738 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1 ZINC000036774893 569227663 /nfs/dbraw/zinc/22/76/63/569227663.db2.gz SLENWQZMTLQPOQ-SCLBCKFNSA-N 0 0 419.472 4.955 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)n1 ZINC000036778923 569227976 /nfs/dbraw/zinc/22/79/76/569227976.db2.gz YZYCPGRQMIMCGJ-GFCCVEGCSA-N 0 0 411.424 4.559 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccn1 ZINC000002395755 569282745 /nfs/dbraw/zinc/28/27/45/569282745.db2.gz LINQVRZIGLYFQF-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN CCOc1ccc(N=C2S/C(=C/c3ccccc3OCC#N)C(=O)N2CC)cc1 ZINC000252616944 569301537 /nfs/dbraw/zinc/30/15/37/569301537.db2.gz KJFOCWOBUPEORZ-HJFHBGSISA-N 0 0 407.495 4.612 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1 ZINC000252620228 569304331 /nfs/dbraw/zinc/30/43/31/569304331.db2.gz LZSMPFPWRKXGRG-NXZXOXKRSA-N 0 0 406.507 4.721 50 30 HJEARN COc1ccc(C(=O)Oc2ccc(C=Nc3ccc(C(C)=O)cc3)cc2[N+](=O)[O-])cc1 ZINC000252627083 569310712 /nfs/dbraw/zinc/31/07/12/569310712.db2.gz RLSAGIPCNHGOOD-UHFFFAOYSA-N 0 0 418.405 4.776 50 30 HJEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccc(OC)cc1 ZINC000252629946 569311483 /nfs/dbraw/zinc/31/14/83/569311483.db2.gz UQUJDYWUFXBRDQ-GQOJFKQTSA-N 0 0 409.536 4.855 50 30 HJEARN CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 ZINC000002217907 569311696 /nfs/dbraw/zinc/31/16/96/569311696.db2.gz BMRBXVACDWAPEV-UHFFFAOYSA-N 0 0 414.552 4.563 50 30 HJEARN CN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1cccc2ncccc12 ZINC000252635483 569317146 /nfs/dbraw/zinc/31/71/46/569317146.db2.gz WXAYKWPKHBEHKP-CPRINYKCSA-N 0 0 404.520 4.839 50 30 HJEARN CCN(CC)c1ccc(/C=C2\SC(=Nc3ccccc3)N(N(C)C)C2=O)c(OC)c1 ZINC000252636766 569317374 /nfs/dbraw/zinc/31/73/74/569317374.db2.gz XMNRMRJQUJHSBH-IRZHRRCCSA-N 0 0 424.570 4.622 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252639682 569317774 /nfs/dbraw/zinc/31/77/74/569317774.db2.gz YMHYPUNRDBEDBA-MRXNPFEDSA-N 0 0 421.444 4.686 50 30 HJEARN COc1ccc(C=NOCC(=O)Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 ZINC000252641817 569318814 /nfs/dbraw/zinc/31/88/14/569318814.db2.gz ZGEPBBIWJPOXFL-UHFFFAOYSA-N 0 0 412.530 4.985 50 30 HJEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(Cc3ccccc3)c2CO1 ZINC000002273179 569327636 /nfs/dbraw/zinc/32/76/36/569327636.db2.gz IERNFCNTNIFINY-UHFFFAOYSA-N 0 0 412.489 4.657 50 30 HJEARN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)[C@@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@@]12C ZINC000257347727 569363980 /nfs/dbraw/zinc/36/39/80/569363980.db2.gz RRAQNKGVKSCOEA-YNBBGDBWSA-N 0 0 416.558 4.628 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)c(Cl)c1 ZINC000253430503 569368769 /nfs/dbraw/zinc/36/87/69/569368769.db2.gz WOKOMJWXCIFYMU-LAUBAEHRSA-N 0 0 402.849 4.807 50 30 HJEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2cccc3ccccc32)cc1 ZINC000002347260 569379420 /nfs/dbraw/zinc/37/94/20/569379420.db2.gz VWXCDUOXEPICLJ-FTBXNCMOSA-N 0 0 403.507 4.702 50 30 HJEARN CC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002349291 569380637 /nfs/dbraw/zinc/38/06/37/569380637.db2.gz AETFSMINIPKYHT-RCRZSSQQSA-N 0 0 401.919 4.593 50 30 HJEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253500033 569382184 /nfs/dbraw/zinc/38/21/84/569382184.db2.gz UGTGGLOTLSAFLH-SBIOIKGLSA-N 0 0 414.542 4.549 50 30 biogenic HJEARN CCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)SC1=Nc1ccccc1C ZINC000253618384 569383244 /nfs/dbraw/zinc/38/32/44/569383244.db2.gz NRZZXMMYCZSCFR-SFHVURJKSA-N 0 0 417.481 4.644 50 30 HJEARN CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253622647 569383205 /nfs/dbraw/zinc/38/32/05/569383205.db2.gz UWFYSQMTEOIJJG-KKQHFGJUSA-N 0 0 416.945 4.608 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1 ZINC000002406014 569396085 /nfs/dbraw/zinc/39/60/85/569396085.db2.gz WBZAOIUGBHVPQP-UUYOSTAYSA-N 0 0 420.392 4.678 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](C)CCc3ccco3)c(=O)oc2c1 ZINC000012894961 569404692 /nfs/dbraw/zinc/40/46/92/569404692.db2.gz BSCVFECVVMTPBB-QGZVFWFLSA-N 0 0 423.509 4.719 50 30 biogenic HJEARN Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000013138846 569409866 /nfs/dbraw/zinc/40/98/66/569409866.db2.gz PVEGYBSRGYOIOD-UXDFZSADSA-N 0 0 422.531 4.688 50 30 HJEARN COCCNC(=O)c1ccc(NCc2ccc(OC(F)F)c(F)c2)cc1Cl ZINC000328590524 569415006 /nfs/dbraw/zinc/41/50/06/569415006.db2.gz ZUZWQZSZUOPJDR-UHFFFAOYSA-N 0 0 402.800 4.644 50 30 HJEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(C)c(C)c1 ZINC000045939592 571040529 /nfs/dbraw/zinc/04/05/29/571040529.db2.gz VQCYIBOGBHOGHF-UHFFFAOYSA-N 0 0 422.916 4.568 50 30 HJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(F)cc2)cc1 ZINC000045939506 571040541 /nfs/dbraw/zinc/04/05/41/571040541.db2.gz KFSYEXBISHVXPI-UHFFFAOYSA-N 0 0 404.489 4.916 50 30 HJEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000008613091 571095403 /nfs/dbraw/zinc/09/54/03/571095403.db2.gz OXTYJVGXRRHLFU-UHFFFAOYSA-N 0 0 416.443 4.850 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)S/C1=N/c1ccc(F)cc1 ZINC000008655100 571098893 /nfs/dbraw/zinc/09/88/93/571098893.db2.gz SJTQALOILLNJLY-HLNJFSBGSA-N 0 0 402.878 4.870 50 30 HJEARN N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCCCn1c(=O)[nH]c2ccccc21 ZINC000008783637 571119517 /nfs/dbraw/zinc/11/95/17/571119517.db2.gz KTSRARQIVXSKHE-UHFFFAOYSA-N 0 0 418.444 4.675 50 30 HJEARN N#Cc1ccc(Cc2cnc(NC(=O)c3ccnc(Cl)c3)s2)c(C(F)(F)F)c1 ZINC000040110812 571169045 /nfs/dbraw/zinc/16/90/45/571169045.db2.gz YDTDWSUUDSLVFC-UHFFFAOYSA-N 0 0 422.819 4.925 50 30 HJEARN CN(c1ccccc1)c1ccccc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000040122759 571178501 /nfs/dbraw/zinc/17/85/01/571178501.db2.gz VIVSBCWCEBDTDJ-UHFFFAOYSA-N 0 0 411.509 4.576 50 30 HJEARN C=CCN1c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2OCC(C)(C)C1=O ZINC000008958718 571181852 /nfs/dbraw/zinc/18/18/52/571181852.db2.gz ILEPDAVLHQATON-UHFFFAOYSA-N 0 0 408.498 4.664 50 30 HJEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)CCCOc1ccc(Cl)cc1Cl ZINC000009128791 571227143 /nfs/dbraw/zinc/22/71/43/571227143.db2.gz SBLUQEIYXMSIFM-ZDLGFXPLSA-N 0 0 420.292 4.637 50 30 HJEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000009512595 571264287 /nfs/dbraw/zinc/26/42/87/571264287.db2.gz AMJLMGRHQFNMPA-LBPRGKRZSA-N 0 0 416.890 4.903 50 30 HJEARN N#Cc1c2c(sc1NC(=O)COc1ncc(C(F)(F)F)cc1Cl)CCCC2 ZINC000009539896 571267363 /nfs/dbraw/zinc/26/73/63/571267363.db2.gz QJQVNQCQPYCKEF-UHFFFAOYSA-N 0 0 415.824 4.583 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 ZINC000009969612 571293205 /nfs/dbraw/zinc/29/32/05/571293205.db2.gz SUWLPMNYWPCLLZ-HXUWFJFHSA-N 0 0 421.474 4.684 50 30 HJEARN Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c12 ZINC000001186782 132241262 /nfs/dbraw/zinc/24/12/62/132241262.db2.gz FCHPIBYDZFATPN-UHFFFAOYSA-N 0 0 411.534 4.865 50 30 HJEARN CC(C)[C@H]1Cc2c(C#N)c(SCc3ccccc3)cc(N3CCOCC3)c2CO1 ZINC000002251587 132250356 /nfs/dbraw/zinc/25/03/56/132250356.db2.gz CHOLCHYLONRRSM-HSZRJFAPSA-N 0 0 408.567 4.784 50 30 HJEARN COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(c1cccc(C#N)c1)C(=O)C2 ZINC000006742731 132314436 /nfs/dbraw/zinc/31/44/36/132314436.db2.gz SMMDUJUWDHLFAA-XMMPIXPASA-N 0 0 418.880 4.908 50 30 HJEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)C2CCCCC2)n1C ZINC000012040992 518652036 /nfs/dbraw/zinc/65/20/36/518652036.db2.gz LIZIXEBAMZKJEY-SFHVURJKSA-N 0 0 418.994 4.640 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1 ZINC000037556104 518901069 /nfs/dbraw/zinc/90/10/69/518901069.db2.gz VQQUJZLFGPKBAS-UHFFFAOYSA-N 0 0 402.469 4.517 50 30 HJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2C)c1 ZINC000037600718 518901861 /nfs/dbraw/zinc/90/18/61/518901861.db2.gz JGQUUICBDSXFLD-UHFFFAOYSA-N 0 0 416.496 4.826 50 30 HJEARN C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000008400423 519015111 /nfs/dbraw/zinc/01/51/11/519015111.db2.gz KJBZGHBZCSVSBU-BLOQEJBCSA-N 0 0 424.522 4.510 50 30 HJEARN C=CCSc1nnc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)s1 ZINC000008708106 519088844 /nfs/dbraw/zinc/08/88/44/519088844.db2.gz FIFJCMLPZVSSKL-UHFFFAOYSA-N 0 0 419.963 4.584 50 30 HJEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1ccc(C)cc1 ZINC000044085745 519150632 /nfs/dbraw/zinc/15/06/32/519150632.db2.gz HBZGXPODXOWCLR-UHFFFAOYSA-N 0 0 408.483 4.684 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1 ZINC000001123190 519232414 /nfs/dbraw/zinc/23/24/14/519232414.db2.gz GWLIRYPKZXKARY-UHFFFAOYSA-N 0 0 405.310 4.808 50 30 HJEARN C=CCn1c(SCc2cccc(OC)c2)nc2c(-c3ccccc3)cn(C)c2c1=O ZINC000033267938 519243201 /nfs/dbraw/zinc/24/32/01/519243201.db2.gz OQTWHSHSFKSULN-UHFFFAOYSA-N 0 0 417.534 4.889 50 30 HJEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(C(C)C)cc1 ZINC000000626425 519368904 /nfs/dbraw/zinc/36/89/04/519368904.db2.gz ATZIGTFGSHRCPY-QHCPKHFHSA-N 0 0 402.494 4.818 50 30 HJEARN CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021721988 519734708 /nfs/dbraw/zinc/73/47/08/519734708.db2.gz PJWRYLZLNXDWAE-QHCPKHFHSA-N 0 0 409.555 4.501 50 30 HJEARN CC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@@H]2C=C1 ZINC000022258512 519755083 /nfs/dbraw/zinc/75/50/83/519755083.db2.gz ZRYNSHKCRKTGEX-QZTJIDSGSA-N 0 0 416.351 4.593 50 30 HJEARN CC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@@H]2C=C1 ZINC000022258508 519755096 /nfs/dbraw/zinc/75/50/96/519755096.db2.gz ZRYNSHKCRKTGEX-MSOLQXFVSA-N 0 0 416.351 4.593 50 30 HJEARN CCOC(=O)C(=Cc1ccncc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 ZINC000008435161 520393568 /nfs/dbraw/zinc/39/35/68/520393568.db2.gz XUAIVFYOMFTXQN-UYRXBGFRSA-N 0 0 420.490 4.919 50 30 HJEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000000714109 520529634 /nfs/dbraw/zinc/52/96/34/520529634.db2.gz WAWKMXHVXMTVJX-HXUWFJFHSA-N 0 0 422.550 4.729 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000027533344 520532386 /nfs/dbraw/zinc/53/23/86/520532386.db2.gz LIKSSSNTKZAYHH-JXFKEZNVSA-N 0 0 423.896 4.588 50 30 HJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2c(Cl)cccc2Cl)cc1 ZINC000006876025 520823241 /nfs/dbraw/zinc/82/32/41/520823241.db2.gz LXVMGMGYNWGBDW-KEBDBYFISA-N 0 0 408.314 4.517 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\C1CCCCCC1 ZINC000017242779 521532945 /nfs/dbraw/zinc/53/29/45/521532945.db2.gz MUYBGPCDLISENX-DVCONVQISA-N 0 0 407.967 4.711 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972893 521650116 /nfs/dbraw/zinc/65/01/16/521650116.db2.gz URQMXRUHUQMVRC-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN COc1cc(/C=C(\C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O ZINC000051091995 521922749 /nfs/dbraw/zinc/92/27/49/521922749.db2.gz MRJPNJSUWJVJEX-GXDHUFHOSA-N 0 0 406.463 4.771 50 30 HJEARN COc1cc(/C=C/C(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)cc(OC)c1 ZINC000032915462 521932791 /nfs/dbraw/zinc/93/27/91/521932791.db2.gz AZENPKUCKMRTGI-WEVVVXLNSA-N 0 0 415.449 4.609 50 30 HJEARN COc1cc(CN=Nc2nc(-c3ccccc3)cs2)cc(Br)c1O ZINC000031776222 522008434 /nfs/dbraw/zinc/00/84/34/522008434.db2.gz UVLJSUBDOJRJCJ-OCKHKDLRSA-N 0 0 404.289 4.733 50 30 HJEARN COCc1cc(C)nc(N=NCc2ccc(OCc3cccc(F)c3)cc2)c1C#N ZINC000032115776 522920097 /nfs/dbraw/zinc/92/00/97/522920097.db2.gz WGACHHDVMOFLTL-ZMFRSBBQSA-N 0 0 404.445 4.572 50 30 HJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2C)ccc1O ZINC000033321090 522923937 /nfs/dbraw/zinc/92/39/37/522923937.db2.gz NZIZDBPSVXZICQ-QMHKHESXSA-N 0 0 416.477 4.964 50 30 HJEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000001299768 522964753 /nfs/dbraw/zinc/96/47/53/522964753.db2.gz UYUKOVCFMXOZOV-JOCHJYFZSA-N 0 0 408.498 4.934 50 30 HJEARN COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)[nH]c3ccccc31)=C2 ZINC000062001561 523023552 /nfs/dbraw/zinc/02/35/52/523023552.db2.gz XLBIFTMSHAMNQR-UHFFFAOYSA-N 0 0 404.510 4.984 50 30 biogenic HJEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OC4CCCCC4)ccc3C2=O)cc1 ZINC000012374187 523425065 /nfs/dbraw/zinc/42/50/65/523425065.db2.gz IOMAVXVHXOPDTI-XKZIYDEJSA-N 0 0 408.450 4.566 50 30 biogenic HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccccc2C)c1C ZINC000032973168 523635492 /nfs/dbraw/zinc/63/54/92/523635492.db2.gz QRCJVQSQAXJQIW-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(C)cc2)c1C ZINC000032972031 523636875 /nfs/dbraw/zinc/63/68/75/523636875.db2.gz TXTMHCBZFIAFJO-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2F)c1C ZINC000032972044 523637607 /nfs/dbraw/zinc/63/76/07/523637607.db2.gz CGCHNMYVIKSYDD-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1 ZINC000001080017 523669919 /nfs/dbraw/zinc/66/99/19/523669919.db2.gz HWJJOBKUNHIIFR-ICSRJNTNSA-N 0 0 419.399 4.556 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1 ZINC000035409438 524007103 /nfs/dbraw/zinc/00/71/03/524007103.db2.gz QPRAFVQWBZLDOX-IRYIGKPUSA-N 0 0 416.521 4.785 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 ZINC000035981302 524007320 /nfs/dbraw/zinc/00/73/20/524007320.db2.gz CYUINZOEDHVJPJ-LZBHBKQYSA-N 0 0 416.521 4.785 50 30 HJEARN CCc1cccc(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1 ZINC000020131940 524071116 /nfs/dbraw/zinc/07/11/16/524071116.db2.gz ROBMEFAEAKXCTJ-KQWNVCNZSA-N 0 0 418.518 4.735 50 30 HJEARN Cc1ccc(C)c(CN2c3ccccc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)c1 ZINC000033759630 524104765 /nfs/dbraw/zinc/10/47/65/524104765.db2.gz PVOSXLYXNFVXSP-CRAWXWEASA-N 0 0 411.501 4.710 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)n1 ZINC000031844893 524200474 /nfs/dbraw/zinc/20/04/74/524200474.db2.gz MLKAUEHJTMUGNJ-UHFFFAOYSA-N 0 0 421.360 4.531 50 30 HJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020575599 524915010 /nfs/dbraw/zinc/91/50/10/524915010.db2.gz LJRGLEAOFFCECB-UYRXBGFRSA-N 0 0 410.520 4.543 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(Br)cc3)C2)cc1OC ZINC000001177678 525235569 /nfs/dbraw/zinc/23/55/69/525235569.db2.gz KZTFQHFSVAAXFD-AWEZNQCLSA-N 0 0 402.288 4.909 50 30 HJEARN C[C@@H]1Cc2ccccc2N1Cc1occc1C(=O)N[C@H]1CCCN(CC(F)(F)F)C1 ZINC000328591831 525534185 /nfs/dbraw/zinc/53/41/85/525534185.db2.gz QRGKFTWWAFDMFO-WBVHZDCISA-N 0 0 421.463 4.562 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1C ZINC000032828807 525628215 /nfs/dbraw/zinc/62/82/15/525628215.db2.gz AUDGYINFMBXNML-OAQYLSRUSA-N 0 0 420.538 4.640 50 30 HJEARN C[C@@H]1[C@H]2CCCC[C@]2(C#N)N(Cc2ccccc2C(F)(F)F)[C@@]2(C#N)CCCC[C@@H]12 ZINC000239412349 525714937 /nfs/dbraw/zinc/71/49/37/525714937.db2.gz SOTMWCFQLUSXKP-JYWLFISISA-N 0 0 415.503 6.062 50 30 HJEARN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 ZINC000015016626 525751414 /nfs/dbraw/zinc/75/14/14/525751414.db2.gz MWCBBLQPUNBZNE-SOFYXZRVSA-N 0 0 407.278 4.922 50 30 HJEARN COc1cccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c1OC ZINC000012662823 525767710 /nfs/dbraw/zinc/76/77/10/525767710.db2.gz OPMYDWIRRUNGTK-QRVIBDJDSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN Cc1cc(Br)c(O)c(/C=N/c2ccccc2I)c1 ZINC000096572779 526152138 /nfs/dbraw/zinc/15/21/38/526152138.db2.gz NPMWBRUEMLLDON-CAOOACKPSA-N 0 0 416.056 4.818 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C/c1cccc(Br)c1)C2=O)c1ccco1 ZINC000034880668 526441184 /nfs/dbraw/zinc/44/11/84/526441184.db2.gz DEBBVFVWDOIFLT-VCHYOVAHSA-N 0 0 411.207 4.878 50 30 HJEARN N#CCn1c(CNc2ccc3c(c2)CCC3)nc2scc(-c3ccccc3)c2c1=O ZINC000007242601 526487773 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O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 ZINC000033912711 527657780 /nfs/dbraw/zinc/65/77/80/527657780.db2.gz JTZWBAUQFZCRNL-BMGIKKBBSA-N 0 0 417.892 4.747 50 30 HJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)c(Cl)c2)cc1 ZINC000000657342 557041922 /nfs/dbraw/zinc/04/19/22/557041922.db2.gz GINZNZHIHFZYAP-OEAKJJBVSA-N 0 0 414.914 4.540 50 30 HJEARN CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1O ZINC000000694462 557061550 /nfs/dbraw/zinc/06/15/50/557061550.db2.gz AGMYNOIHEGHKJZ-XMMPIXPASA-N 0 0 420.509 4.954 50 30 HJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000000822049 557092560 /nfs/dbraw/zinc/09/25/60/557092560.db2.gz NTDCGNZYDCFGNG-HOYKHHGWSA-N 0 0 417.505 4.620 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3cccnc3)C2)cc1 ZINC000001070670 557169463 /nfs/dbraw/zinc/16/94/63/557169463.db2.gz YIPLQGRABSGGMO-CJAUYULYSA-N 0 0 422.488 4.856 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000001107217 557180377 /nfs/dbraw/zinc/18/03/77/557180377.db2.gz MHDJTCFDHGYWNT-IBGZPJMESA-N 0 0 418.331 4.616 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C/c1cccs1)C2=O ZINC000002402847 557344994 /nfs/dbraw/zinc/34/49/94/557344994.db2.gz WEWNSFPLQIGOCZ-XDHOZWIPSA-N 0 0 408.431 4.601 50 30 HJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000002774601 557384662 /nfs/dbraw/zinc/38/46/62/557384662.db2.gz KMBQNOXZGAYIMC-JOCHJYFZSA-N 0 0 411.542 4.604 50 30 HJEARN Cc1cccn2c(=O)c(C=NNc3ccccc3)c(Nc3ccc(Cl)cc3)nc12 ZINC000004128671 557517710 /nfs/dbraw/zinc/51/77/10/557517710.db2.gz GPJJDIRCUHAFRQ-ZVHZXABRSA-N 0 0 403.873 4.846 50 30 HJEARN CC(C)Cc1ccc([C@H](C)C(=O)ONC(=N)c2ccc(OC(F)(F)F)cc2)cc1 ZINC000004390539 557550934 /nfs/dbraw/zinc/55/09/34/557550934.db2.gz AEQMDYSWCPEKML-AWEZNQCLSA-N 0 0 408.420 4.751 50 30 HJEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000004575897 557569127 /nfs/dbraw/zinc/56/91/27/557569127.db2.gz IBKWYWUZLLFSGS-OAQYLSRUSA-N 0 0 418.522 4.601 50 30 HJEARN O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915694 557613918 /nfs/dbraw/zinc/61/39/18/557613918.db2.gz UQZUOWTUGFVROZ-CZUORRHYSA-N 0 0 403.375 4.849 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccco1 ZINC000004978897 557619909 /nfs/dbraw/zinc/61/99/09/557619909.db2.gz GFMWEIZXYNFSMH-JOCHJYFZSA-N 0 0 413.429 4.847 50 30 HJEARN C/C(=N/N=C1\NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000005009955 557625216 /nfs/dbraw/zinc/62/52/16/557625216.db2.gz FRUACNLALPTUFJ-GWGZVGKXSA-N 0 0 405.445 4.568 50 30 HJEARN Brc1ccc(-c2nc3ccccc3c(N=NCc3cccnc3)n2)cc1 ZINC000005029142 557627770 /nfs/dbraw/zinc/62/77/70/557627770.db2.gz JBUSEXSUGVMELD-YDZHTSKRSA-N 0 0 404.271 4.900 50 30 HJEARN Cc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005399593 557651367 /nfs/dbraw/zinc/65/13/67/557651367.db2.gz ZBDAZSKBMCUKKR-OAQYLSRUSA-N 0 0 400.482 4.892 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005408183 557651663 /nfs/dbraw/zinc/65/16/63/557651663.db2.gz IVDYOVFMEDOIMI-IRLDBZIGSA-N 0 0 405.494 4.567 50 30 HJEARN Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000005595878 557663955 /nfs/dbraw/zinc/66/39/55/557663955.db2.gz KTNXYBYIBWNAMM-NRFANRHFSA-N 0 0 414.417 4.686 50 30 HJEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005839647 557677173 /nfs/dbraw/zinc/67/71/73/557677173.db2.gz NQCQDIPMJFQTJF-FQEVSTJZSA-N 0 0 415.493 4.787 50 30 HJEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(Br)c2)C1=O ZINC000006394520 557701158 /nfs/dbraw/zinc/70/11/58/557701158.db2.gz DAMMAYVWIRSTEB-PTNGSMBKSA-N 0 0 416.296 4.603 50 30 HJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000006554077 557707619 /nfs/dbraw/zinc/70/76/19/557707619.db2.gz INTQLKWHQKVLJH-IBGZPJMESA-N 0 0 411.816 4.851 50 30 HJEARN Cn1ncc(/N=C/c2ccc(-c3cccc(Cl)c3)o2)c1C(=O)NCc1ccco1 ZINC000002798100 557762163 /nfs/dbraw/zinc/76/21/63/557762163.db2.gz SHMAWWCROQPBSP-FSJBWODESA-N 0 0 408.845 4.607 50 30 HJEARN Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCCC[C@H]3C)c2)cc1F ZINC000003022989 557781805 /nfs/dbraw/zinc/78/18/05/557781805.db2.gz IMGZGBKHTIEVPU-KUHUBIRLSA-N 0 0 422.497 4.767 50 30 HJEARN O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1N=Cc1c2ccccc2cc2ccccc21 ZINC000008738396 557803198 /nfs/dbraw/zinc/80/31/98/557803198.db2.gz JXQNYXSFPQBNFB-VULFUBBASA-N 0 0 404.429 4.772 50 30 HJEARN CNc1ccc(Br)cc(C(=O)/C=C\c2cccc(Br)c2)c1=O ZINC000097474780 557809405 /nfs/dbraw/zinc/80/94/05/557809405.db2.gz QEXGRPPLDSVXDX-YVMONPNESA-N 0 0 423.104 4.510 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009334160 557837620 /nfs/dbraw/zinc/83/76/20/557837620.db2.gz XYJSDFBUESSWKB-FQEVSTJZSA-N 0 0 420.852 4.527 50 30 HJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009374745 557841056 /nfs/dbraw/zinc/84/10/56/557841056.db2.gz PWBBGJXFROUVAD-SFHVURJKSA-N 0 0 420.292 4.527 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019830857 558291410 /nfs/dbraw/zinc/29/14/10/558291410.db2.gz SNMZPUBFKFAOLY-DVECYGJZSA-N 0 0 417.505 4.705 50 30 HJEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1OC ZINC000019832534 558292300 /nfs/dbraw/zinc/29/23/00/558292300.db2.gz UCJIQKLZPHMZRU-FYYLOGMGSA-N 0 0 415.489 4.746 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl ZINC000019867191 558299154 /nfs/dbraw/zinc/29/91/54/558299154.db2.gz ORXXVDIOZMNKTL-AOMKIAJQSA-N 0 0 407.897 4.875 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000019972792 558316502 /nfs/dbraw/zinc/31/65/02/558316502.db2.gz LSOWTMOKKWLXDD-QVKFZJNVSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000019972793 558316562 /nfs/dbraw/zinc/31/65/62/558316562.db2.gz LSOWTMOKKWLXDD-VFNWGFHPSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1Cl ZINC000020322664 558355267 /nfs/dbraw/zinc/35/52/67/558355267.db2.gz MINBHZGZRBJRIT-LHSJRXKWSA-N 0 0 411.885 4.858 50 30 HJEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NC1CSCc2ccccc21 ZINC000012339811 558386067 /nfs/dbraw/zinc/38/60/67/558386067.db2.gz NOORFUMGWUJETE-UDWIEESQSA-N 0 0 412.349 4.585 50 30 HJEARN COc1ccc(NC(=O)c2ccc(N=NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 ZINC000013810534 558595424 /nfs/dbraw/zinc/59/54/24/558595424.db2.gz GRWNEQWCNMYEMI-YDZHTSKRSA-N 0 0 424.844 4.955 50 30 HJEARN COC(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000013880821 558599493 /nfs/dbraw/zinc/59/94/93/558599493.db2.gz YRHFVOBHRFPDMW-YKQZMZHDSA-N 0 0 418.474 4.870 50 30 HJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN(C)Cc2ccc(C(F)(F)F)cc2)c1 ZINC000015302574 558731079 /nfs/dbraw/zinc/73/10/79/558731079.db2.gz OVGTYWFFFLIXHT-UHFFFAOYSA-N 0 0 403.448 4.701 50 30 HJEARN O=S(=O)(N=C(Nc1ccccc1)c1ccccc1)c1ccc(Br)cc1 ZINC000015777256 558752587 /nfs/dbraw/zinc/75/25/87/558752587.db2.gz GILMGQNMJDFFBZ-UHFFFAOYSA-N 0 0 415.312 4.697 50 30 HJEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)c(Cl)c1 ZINC000004576261 558753521 /nfs/dbraw/zinc/75/35/21/558753521.db2.gz GLIXSLSZAZCGSN-WSDLNYQXSA-N 0 0 414.874 4.506 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1 ZINC000001142129 558775527 /nfs/dbraw/zinc/77/55/27/558775527.db2.gz XOXSJKNXRJJVDV-HJPURHCSSA-N 0 0 423.534 4.681 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000016741470 558803726 /nfs/dbraw/zinc/80/37/26/558803726.db2.gz CZASUDNBEAZCFH-JOCHJYFZSA-N 0 0 421.493 4.638 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000016994582 558811311 /nfs/dbraw/zinc/81/13/11/558811311.db2.gz QHWSNCPLSDIIQB-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN Cc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)C=CC=Cc3ccccc3)C2=O)cc1 ZINC000017086660 558816188 /nfs/dbraw/zinc/81/61/88/558816188.db2.gz BZMBRHILMNRGPH-TXGRXVEJSA-N 0 0 423.512 4.958 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1 ZINC000013548612 558842985 /nfs/dbraw/zinc/84/29/85/558842985.db2.gz WVFZJHCCFCTIOV-OPAMFIHVSA-N 0 0 402.450 4.655 50 30 HJEARN CCOc1cc(C#N)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OCC ZINC000004619215 558865220 /nfs/dbraw/zinc/86/52/20/558865220.db2.gz ADPKIGDGPKVIBA-UHFFFAOYSA-N 0 0 402.878 4.643 50 30 HJEARN COc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)sc2c1 ZINC000033169181 558899008 /nfs/dbraw/zinc/89/90/08/558899008.db2.gz NZUOFWPLILKQMM-UHFFFAOYSA-N 0 0 421.503 4.644 50 30 HJEARN COc1cccc(-n2ccnc2SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1 ZINC000011198692 558934004 /nfs/dbraw/zinc/93/40/04/558934004.db2.gz PIKNQFWDTVCYLT-UHFFFAOYSA-N 0 0 420.538 4.537 50 30 HJEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccco1 ZINC000004733835 559033720 /nfs/dbraw/zinc/03/37/20/559033720.db2.gz ZORFVXCHWSMDDT-ZLNRFVROSA-N 0 0 409.420 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HJEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100148056 559164457 /nfs/dbraw/zinc/16/44/57/559164457.db2.gz QXGYKXWFAPHPGA-FQEVSTJZSA-N 0 0 400.522 4.907 50 30 HJEARN C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000023492172 559176557 /nfs/dbraw/zinc/17/65/57/559176557.db2.gz BURAGZCXRXMHGM-SANMLTNESA-N 0 0 421.456 4.939 50 30 HJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000004863924 559193531 /nfs/dbraw/zinc/19/35/31/559193531.db2.gz QBKCPLGHFYQDRO-HXUWFJFHSA-N 0 0 402.450 4.755 50 30 HJEARN C#CCN1C(=O)C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21 ZINC000100322580 559194435 /nfs/dbraw/zinc/19/44/35/559194435.db2.gz ZCYOVWMWBCEDDG-BUVRLJJBSA-N 0 0 412.198 4.808 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O ZINC000004910371 559202062 /nfs/dbraw/zinc/20/20/62/559202062.db2.gz SKMOZYOMFORMRC-FQEVSTJZSA-N 0 0 403.526 4.624 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O ZINC000004910389 559202105 /nfs/dbraw/zinc/20/21/05/559202105.db2.gz HYWDXAWXRFBBMB-HXUWFJFHSA-N 0 0 403.526 4.624 50 30 HJEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 ZINC000100460075 559203617 /nfs/dbraw/zinc/20/36/17/559203617.db2.gz LCGOLHKLWOZZSZ-LYBHJNIJSA-N 0 0 422.531 4.735 50 30 HJEARN CC[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004940633 559213529 /nfs/dbraw/zinc/21/35/29/559213529.db2.gz AETFSMINIPKYHT-NVHJWRPJSA-N 0 0 401.919 4.593 50 30 HJEARN O=C(/C=C/N1CCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1)C(F)(F)F ZINC000004971907 559221009 /nfs/dbraw/zinc/22/10/09/559221009.db2.gz DFTMOOCZBBTDGG-QIXNEVBVSA-N 0 0 404.388 4.527 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1F ZINC000004998646 559225875 /nfs/dbraw/zinc/22/58/75/559225875.db2.gz HEXJYJSBAAFNJI-UHFFFAOYSA-N 0 0 414.531 4.723 50 30 HJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000005009230 559227736 /nfs/dbraw/zinc/22/77/36/559227736.db2.gz XZIZNZGHINSMMS-UHFFFAOYSA-N 0 0 409.820 4.685 50 30 HJEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000005120447 559247785 /nfs/dbraw/zinc/24/77/85/559247785.db2.gz OGAWVTFXORJNEL-HVAUEGPVSA-N 0 0 409.555 4.946 50 30 HJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)c2ccccc12 ZINC000005242754 560549820 /nfs/dbraw/zinc/54/98/20/560549820.db2.gz APSOKKWJTNTEQW-UHFFFAOYSA-N 0 0 402.504 4.961 50 30 HJEARN Cc1ccc(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000003117373 560626502 /nfs/dbraw/zinc/62/65/02/560626502.db2.gz BUZFTGYLEIMQRK-LPYMAVHISA-N 0 0 405.366 4.781 50 30 HJEARN COc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc1C ZINC000005530880 560627007 /nfs/dbraw/zinc/62/70/07/560627007.db2.gz OSSVDXAYFPMOKD-MHWRWJLKSA-N 0 0 403.301 4.658 50 30 HJEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000006048623 560629376 /nfs/dbraw/zinc/62/93/76/560629376.db2.gz UWWXKUWLNJASHI-LICLKQGHSA-N 0 0 407.491 4.625 50 30 HJEARN C=CCOC(=O)Nc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1 ZINC000005669944 560759463 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0 0 415.563 4.568 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)sc1C ZINC000102522400 560815912 /nfs/dbraw/zinc/81/59/12/560815912.db2.gz ANFWBFFPFJXGTM-LFVOPCPISA-N 0 0 404.491 4.695 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102570010 560816615 /nfs/dbraw/zinc/81/66/15/560816615.db2.gz KZYCYHJPVYWSDK-YDJIHCHBSA-N 0 0 407.853 4.863 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102709926 560820907 /nfs/dbraw/zinc/82/09/07/560820907.db2.gz CBWPRSAGSMRGQK-LFVOPCPISA-N 0 0 416.458 4.824 50 30 HJEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000102890676 560832960 /nfs/dbraw/zinc/83/29/60/560832960.db2.gz YGCUMHXDNMORMJ-LFVOPCPISA-N 0 0 408.841 4.571 50 30 HJEARN COc1ccc(C2=NN([C@H](C#N)c3cccc(OC)c3O)[C@H](c3ccccc3)C2)cc1 ZINC000102956345 560835805 /nfs/dbraw/zinc/83/58/05/560835805.db2.gz SWVGDDFZYUUEOJ-XZOQPEGZSA-N 0 0 413.477 4.825 50 30 HJEARN O=C(/C=C/N1CCN(Cc2c(F)cccc2Cl)CC1)c1cccc(OC(F)F)c1 ZINC000020028598 560885659 /nfs/dbraw/zinc/88/56/59/560885659.db2.gz AVYMQDVLSQWXSS-BQYQJAHWSA-N 0 0 424.850 4.595 50 30 HJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1Cl ZINC000044859050 560897549 /nfs/dbraw/zinc/89/75/49/560897549.db2.gz CPKMMCYVNFNUKG-NRFANRHFSA-N 0 0 418.884 4.811 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)c1ccccc1 ZINC000002868593 568508465 /nfs/dbraw/zinc/50/84/65/568508465.db2.gz GPVKPGIJAHGRTI-UHFFFAOYSA-N 0 0 423.538 4.725 50 30 HJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000002853091 568509352 /nfs/dbraw/zinc/50/93/52/568509352.db2.gz POWSQXOXNKVZHE-HNNXBMFYSA-N 0 0 412.946 4.754 50 30 HJEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3C)S2(=O)=O)c1 ZINC000020132681 568589678 /nfs/dbraw/zinc/58/96/78/568589678.db2.gz UCUBJOFRTNGHAF-HAHDFKILSA-N 0 0 418.518 4.790 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2 ZINC000002977575 568603215 /nfs/dbraw/zinc/60/32/15/568603215.db2.gz KMIQLXSDVVOYEF-DOJUMQAQSA-N 0 0 422.535 4.663 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2 ZINC000002978339 568615306 /nfs/dbraw/zinc/61/53/06/568615306.db2.gz YPFAEOXYUSRTJQ-FBRRREGBSA-N 0 0 416.506 4.602 50 30 HJEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2cccc3ccccc23)cc1 ZINC000095471656 568627046 /nfs/dbraw/zinc/62/70/46/568627046.db2.gz JBRJUELXWVVEGY-HDKOPHNOSA-N 0 0 403.507 4.702 50 30 HJEARN CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 ZINC000005786969 568733144 /nfs/dbraw/zinc/73/31/44/568733144.db2.gz OFKBJCPTIOTZRE-HSZRJFAPSA-N 0 0 414.530 4.941 50 30 HJEARN O=C(Oc1cccc(C=C2NC(=Nc3ccccc3)SC2=O)c1)c1ccccc1 ZINC000005785472 568733334 /nfs/dbraw/zinc/73/33/34/568733334.db2.gz SXJGHIBLLVSBJB-HKWRFOASSA-N 0 0 400.459 4.988 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)no1 ZINC000005800527 568735526 /nfs/dbraw/zinc/73/55/26/568735526.db2.gz CVZSTQWFYKJAFE-NRFANRHFSA-N 0 0 418.449 4.553 50 30 HJEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000096346660 568737855 /nfs/dbraw/zinc/73/78/55/568737855.db2.gz LHEPURQYENUSAE-VQTJNVASSA-N 0 0 404.901 4.797 50 30 HJEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000096346658 568737891 /nfs/dbraw/zinc/73/78/91/568737891.db2.gz LHEPURQYENUSAE-UXHICEINSA-N 0 0 404.901 4.797 50 30 HJEARN CCc1ccc([C@@H]2c3c(=O)[nH]c(S[C@H](C)CC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000000937270 568751874 /nfs/dbraw/zinc/75/18/74/568751874.db2.gz XKYKZNTZKXRAAX-ACJLOTCBSA-N 0 0 409.555 4.787 50 30 HJEARN COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C#N)c1C ZINC000000995991 568759841 /nfs/dbraw/zinc/75/98/41/568759841.db2.gz ZDZISKGXKLWNLN-UHFFFAOYSA-N 0 0 404.447 4.591 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000001079939 568767455 /nfs/dbraw/zinc/76/74/55/568767455.db2.gz WHGXVLLOMVOOAH-SFHVURJKSA-N 0 0 408.429 4.898 50 30 HJEARN Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccncc3)c1C#N)CCCC2 ZINC000001097821 568769722 /nfs/dbraw/zinc/76/97/22/568769722.db2.gz KBXDPZFXMMQYOF-UHFFFAOYSA-N 0 0 414.534 4.933 50 30 HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(I)c3)sc2C1 ZINC000001119431 568770907 /nfs/dbraw/zinc/77/09/07/568770907.db2.gz ITDFBDZQRHYKHV-SNVBAGLBSA-N 0 0 422.291 4.601 50 30 HJEARN CCOc1ccccc1C(=O)C1=C(O)C(=O)N(Cc2cccs2)[C@@H]1c1ccc(C)o1 ZINC000225524298 568772185 /nfs/dbraw/zinc/77/21/85/568772185.db2.gz WNDNPGLPKSYNIB-HXUWFJFHSA-N 0 0 423.490 4.827 50 30 HJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1 ZINC000002493281 568776202 /nfs/dbraw/zinc/77/62/02/568776202.db2.gz NIJNUARVFJGCOA-JOCHJYFZSA-N 0 0 410.429 4.503 50 30 aggregator HJEARN CCCSc1nnc(N2C(=O)C[C@H](c3ccc(C)cc3)C3=C2CCCC3=O)s1 ZINC000002504218 568777590 /nfs/dbraw/zinc/77/75/90/568777590.db2.gz VHHAQXYECZAEBZ-OAHLLOKOSA-N 0 0 413.568 4.876 50 30 HJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3noc(C)n3)n2)cc1 ZINC000215678605 568788465 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4.512 50 30 HJEARN Cc1ccnn1-c1ccc(C(=O)N[C@H](C#N)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000071186090 569251212 /nfs/dbraw/zinc/25/12/12/569251212.db2.gz OJLAOTSOBOVMCN-RUZDIDTESA-N 0 0 422.488 4.754 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)sc1C ZINC000017123992 569275263 /nfs/dbraw/zinc/27/52/63/569275263.db2.gz FAANGRNSSNMDEV-LJQANCHMSA-N 0 0 404.491 4.851 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccn1 ZINC000002381269 569282777 /nfs/dbraw/zinc/28/27/77/569282777.db2.gz GPLSUWILANQXRZ-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cccc(OC)c1O2 ZINC000002116517 569284724 /nfs/dbraw/zinc/28/47/24/569284724.db2.gz RUXXUCQFFXYQLX-RUZDIDTESA-N 0 0 405.494 4.714 50 30 biogenic HJEARN CC(C)c1cc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)nn1C(C)(C)C ZINC000097403359 569288902 /nfs/dbraw/zinc/28/89/02/569288902.db2.gz HYYINLMQHUAPNU-UHFFFAOYSA-N 0 0 407.543 4.933 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(CC)cc2)SC1=Nc1ccc(C)cc1 ZINC000252593797 569296193 /nfs/dbraw/zinc/29/61/93/569296193.db2.gz BMCFWCPPKLJOBN-FQEVSTJZSA-N 0 0 407.539 4.704 50 30 HJEARN Cc1ccc(S(=O)(=O)NN=Cc2ccc(OCc3ccccc3)c(Cl)c2)cc1 ZINC000252605331 569297401 /nfs/dbraw/zinc/29/74/01/569297401.db2.gz GINZNZHIHFZYAP-UHFFFAOYSA-N 0 0 414.914 4.540 50 30 HJEARN CC(=CCc1ccccc1)N=Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1 ZINC000252611038 569300309 /nfs/dbraw/zinc/30/03/09/569300309.db2.gz IGIZJMOCGLLQTO-XWKKNUDYSA-N 0 0 424.512 4.919 50 30 HJEARN CCOc1ccc(N=C2S/C(=C\c3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000252620169 569304122 /nfs/dbraw/zinc/30/41/22/569304122.db2.gz LYQPYPHWUXRFFU-APOQOXIPSA-N 0 0 412.511 4.726 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252621702 569307668 /nfs/dbraw/zinc/30/76/68/569307668.db2.gz NFBLEPZIZAUJLG-HNNYNVTISA-N 0 0 412.511 4.814 50 30 HJEARN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1 ZINC000252628121 569311188 /nfs/dbraw/zinc/31/11/88/569311188.db2.gz SIKXOLDWAUYIRC-OJJQZRKESA-N 0 0 404.469 4.801 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)SC1=Nc1ccccc1C ZINC000252630873 569312450 /nfs/dbraw/zinc/31/24/50/569312450.db2.gz VFLISNUXPQBUDM-FQEVSTJZSA-N 0 0 407.539 4.758 50 30 HJEARN C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000007814538 569312535 /nfs/dbraw/zinc/31/25/35/569312535.db2.gz UEHAUUQPBPEGJQ-SECBINFHSA-N 0 0 404.845 4.564 50 30 HJEARN COc1ccc(CN(C(=O)COc2ccc(C#N)cc2)[C@@H](C)Cc2cccs2)cc1 ZINC000007890389 569315373 /nfs/dbraw/zinc/31/53/73/569315373.db2.gz LEBPLMOBGABKDB-SFHVURJKSA-N 0 0 420.534 4.667 50 30 HJEARN Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002263517 569325459 /nfs/dbraw/zinc/32/54/59/569325459.db2.gz OPNIMTCSMBLWGS-JFLMPSFJSA-N 0 0 420.476 4.610 50 30 HJEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c1=O ZINC000002303865 569372252 /nfs/dbraw/zinc/37/22/52/569372252.db2.gz WMUHOOAIFSAZME-UHFFFAOYSA-N 0 0 415.884 4.685 50 30 HJEARN C=CCOC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002330587 569375834 /nfs/dbraw/zinc/37/58/34/569375834.db2.gz RCOCUYKTTSEYRE-UHFFFAOYSA-N 0 0 413.264 4.806 50 30 HJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000018137126 569383722 /nfs/dbraw/zinc/38/37/22/569383722.db2.gz BXXHKXQDBGETDF-UHFFFAOYSA-N 0 0 422.872 4.842 50 30 HJEARN CCOc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)ccc2C#N)cc1 ZINC000000662139 569383954 /nfs/dbraw/zinc/38/39/54/569383954.db2.gz PVKNUHAXJVHRGV-UHFFFAOYSA-N 0 0 419.506 4.758 50 30 HJEARN CCOC(=O)c1sc(NC(=O)C(c2ccccc2)c2ccccc2)c(C#N)c1C ZINC000000678761 569384065 /nfs/dbraw/zinc/38/40/65/569384065.db2.gz VSNGDNNRMDDBOB-UHFFFAOYSA-N 0 0 404.491 4.876 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CCCC3 ZINC000002361859 569387174 /nfs/dbraw/zinc/38/71/74/569387174.db2.gz XUPTWUGQCKXBFI-UHFFFAOYSA-N 0 0 408.552 4.642 50 30 HJEARN N#Cc1ccc(OCC(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)c(Cl)c1 ZINC000007858021 569389143 /nfs/dbraw/zinc/38/91/43/569389143.db2.gz HGZYLWVBRINRPP-HXUWFJFHSA-N 0 0 400.862 4.697 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@H]2c1ccccc1 ZINC000002418044 569397549 /nfs/dbraw/zinc/39/75/49/569397549.db2.gz KSPXDCQJXKRKJV-FQEVSTJZSA-N 0 0 422.488 4.959 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1OC ZINC000012662928 569402713 /nfs/dbraw/zinc/40/27/13/569402713.db2.gz KBRRTYOBMSLSEX-ODLFYWEKSA-N 0 0 408.431 4.601 50 30 biogenic HJEARN COc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000082050020 569403172 /nfs/dbraw/zinc/40/31/72/569403172.db2.gz XSRNWZDKZLKZGH-ZDUSSCGKSA-N 0 0 405.882 4.554 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)cc1OC ZINC000012862625 569404161 /nfs/dbraw/zinc/40/41/61/569404161.db2.gz ZDWAISJMUITTPQ-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN C[C@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 ZINC000328590775 569415078 /nfs/dbraw/zinc/41/50/78/569415078.db2.gz YETAEDSYZIPMMS-LAUBAEHRSA-N 0 0 402.450 4.952 50 30 HJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000038653631 571052530 /nfs/dbraw/zinc/05/25/30/571052530.db2.gz RMSKKSBZJJFUMW-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(Cl)cc1Cl ZINC000008493059 571061385 /nfs/dbraw/zinc/06/13/85/571061385.db2.gz HONYCVFIBXTPHR-ODCIPOBUSA-N 0 0 409.298 4.717 50 30 HJEARN N#Cc1ccccc1[S@](=O)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008781691 571119281 /nfs/dbraw/zinc/11/92/81/571119281.db2.gz ACVFDANZJLCTLO-GDLZYMKVSA-N 0 0 414.408 4.996 50 30 HJEARN C=CCN1c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2OCC(C)(C)C1=O ZINC000008959566 571183047 /nfs/dbraw/zinc/18/30/47/571183047.db2.gz GNYATQOKYZLVBV-UHFFFAOYSA-N 0 0 418.415 4.895 50 30 HJEARN C=CCN1c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2OCC(C)(C)C1=O ZINC000008959551 571183070 /nfs/dbraw/zinc/18/30/70/571183070.db2.gz CMXQVSVVEDBYLK-UHFFFAOYSA-N 0 0 418.415 4.895 50 30 HJEARN C=CCN1c2cc(NC(=O)c3c(F)cccc3Cl)ccc2OCC(C)(C)C1=O ZINC000008959567 571183080 /nfs/dbraw/zinc/18/30/80/571183080.db2.gz GPVIZPIOADXFCK-UHFFFAOYSA-N 0 0 402.853 4.669 50 30 HJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008996352 571208693 /nfs/dbraw/zinc/20/86/93/571208693.db2.gz NNUIYEGDOWBANC-IBGZPJMESA-N 0 0 419.506 4.753 50 30 HJEARN COc1ccc(OCCSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1 ZINC000009053861 571216621 /nfs/dbraw/zinc/21/66/21/571216621.db2.gz LSASGAGPDXOXCO-UHFFFAOYSA-N 0 0 419.506 4.694 50 30 HJEARN C/C(=N\OCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 ZINC000009066286 571217915 /nfs/dbraw/zinc/21/79/15/571217915.db2.gz SJNZNPIABIUAAV-FOKLQQMPSA-N 0 0 415.209 4.847 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 ZINC000009165915 571232770 /nfs/dbraw/zinc/23/27/70/571232770.db2.gz SYUBEBCHKMLAOJ-UHFFFAOYSA-N 0 0 418.836 4.631 50 30 HJEARN Cc1ccc2[nH]c(=O)c(C=NNc3ncnc4scc(-c5ccccc5)c43)cc2c1 ZINC000009345052 571250109 /nfs/dbraw/zinc/25/01/09/571250109.db2.gz KQTZCHHRIDKDDX-KBKYJPHKSA-N 0 0 411.490 4.954 50 30 HJEARN Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3sccc3C#N)n2n1 ZINC000009467006 571261181 /nfs/dbraw/zinc/26/11/81/571261181.db2.gz IGYNTYZTXNRMNB-UHFFFAOYSA-N 0 0 419.535 4.677 50 30 HJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000009482075 571262119 /nfs/dbraw/zinc/26/21/19/571262119.db2.gz KYFDNVNWBPHYJY-MWTRTKDXSA-N 0 0 416.477 4.958 50 30 HJEARN C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944481 571291226 /nfs/dbraw/zinc/29/12/26/571291226.db2.gz LKZBUDCXMDKJDY-CQSZACIVSA-N 0 0 418.632 4.714 50 30 HJEARN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NN=c1[nH]c2ccccc2s1 ZINC000009144522 571306753 /nfs/dbraw/zinc/30/67/53/571306753.db2.gz LPMKVOWJAFNGTF-QJOMJCCJSA-N 0 0 418.507 4.610 50 30 HJEARN C=C(C)CSc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1 ZINC000024828241 518626868 /nfs/dbraw/zinc/62/68/68/518626868.db2.gz CHBRTFCZVUBQEB-UHFFFAOYSA-N 0 0 416.391 4.700 50 30 HJEARN C=CCN(C(=O)CSc1nnc(CC)n2c3cc(C)oc3cc12)c1ccccc1 ZINC000006894258 518734168 /nfs/dbraw/zinc/73/41/68/518734168.db2.gz AUXAUQKTAZIXKA-UHFFFAOYSA-N 0 0 406.511 4.658 50 30 HJEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 ZINC000007044187 518790049 /nfs/dbraw/zinc/79/00/49/518790049.db2.gz CACPVVFGEVMNKQ-UHFFFAOYSA-N 0 0 410.568 4.513 50 30 HJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc(C#N)cc2)c1 ZINC000037600960 518900957 /nfs/dbraw/zinc/90/09/57/518900957.db2.gz GZFULKNDYOYFQP-UHFFFAOYSA-N 0 0 423.516 4.558 50 30 HJEARN C=CCOc1ccc(CN(C)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 ZINC000032923137 519031304 /nfs/dbraw/zinc/03/13/04/519031304.db2.gz CMKALFIISYLRCL-UHFFFAOYSA-N 0 0 411.505 4.718 50 30 HJEARN C=CCOc1ccccc1C(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 ZINC000036395845 519068509 /nfs/dbraw/zinc/06/85/09/519068509.db2.gz JNDPYRWVESEPSR-UHFFFAOYSA-N 0 0 422.506 4.613 50 30 HJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033810393 519080720 /nfs/dbraw/zinc/08/07/20/519080720.db2.gz DHAFEWBOIFKTDO-QGZVFWFLSA-N 0 0 407.539 4.557 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)cc1)Nc1ccccc1-2 ZINC000009601891 519092694 /nfs/dbraw/zinc/09/26/94/519092694.db2.gz HYGUZLHEEIDLGA-FQEVSTJZSA-N 0 0 420.494 4.635 50 30 HJEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)c1C ZINC000033320714 519123076 /nfs/dbraw/zinc/12/30/76/519123076.db2.gz AHYDAVPFYGQHLP-UHFFFAOYSA-N 0 0 400.935 4.817 50 30 HJEARN C=CCc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(OC)c1 ZINC000008103581 519133908 /nfs/dbraw/zinc/13/39/08/519133908.db2.gz HOASMQSHGMRRMR-GOSISDBHSA-N 0 0 422.550 4.818 50 30 HJEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)sc1c2CCC1 ZINC000000784797 519157023 /nfs/dbraw/zinc/15/70/23/519157023.db2.gz CTAWNMDMNBHHQG-UHFFFAOYSA-N 0 0 416.955 4.761 50 30 HJEARN C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1[C@H]1COc2ccccc2O1 ZINC000013163477 519236665 /nfs/dbraw/zinc/23/66/65/519236665.db2.gz UVECOOFIZFEDSS-LJQANCHMSA-N 0 0 422.466 4.517 50 30 HJEARN C=CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2ccc(Cl)cc2c1=O ZINC000024770411 519258441 /nfs/dbraw/zinc/25/84/41/519258441.db2.gz IZFHVVCIYBDIRW-LLVKDONJSA-N 0 0 404.923 4.770 50 30 HJEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O ZINC000217613399 519393908 /nfs/dbraw/zinc/39/39/08/519393908.db2.gz YTAOWURRWCZVRR-KRWDZBQOSA-N 0 0 414.417 4.579 50 30 biogenic HJEARN CC(C)c1nn(CN(Cc2ccc(C#N)cc2)CC(F)(F)F)c(=S)n1C1CC1 ZINC000032935372 519883633 /nfs/dbraw/zinc/88/36/33/519883633.db2.gz WWAZKPDWODONPJ-UHFFFAOYSA-N 0 0 409.481 4.766 50 30 HJEARN CCOC(=O)C(=NNc1ccccc1Cl)c1cnc(Nc2ccccc2)s1 ZINC000057472755 520398856 /nfs/dbraw/zinc/39/88/56/520398856.db2.gz LAPGZWGSSXCKJL-ULJHMMPZSA-N 0 0 400.891 4.919 50 30 HJEARN CC1=C(C(=O)C=Cc2ccc(Br)cc2)[C@@H](c2ccccc2)NC(=O)N1C ZINC000012389998 520790953 /nfs/dbraw/zinc/79/09/53/520790953.db2.gz WUZYSKKLZJTNAW-XEDBTPMOSA-N 0 0 411.299 4.702 50 30 HJEARN CCOc1ccc(/C=C\C(=O)c2ccc(I)cc2)cc1OC ZINC000033502611 520852035 /nfs/dbraw/zinc/85/20/35/520852035.db2.gz LYRMFAGUMBSIKZ-WMZJFQQLSA-N 0 0 408.235 4.595 50 30 HJEARN CCOc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984328 521041922 /nfs/dbraw/zinc/04/19/22/521041922.db2.gz BXUHOMGDSCSYKM-UHFFFAOYSA-N 0 0 423.465 4.874 50 30 HJEARN CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000051366976 521120346 /nfs/dbraw/zinc/12/03/46/521120346.db2.gz VUEYFAFZKFQHEA-MJHJUBQXSA-N 0 0 424.526 4.928 50 30 HJEARN CCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023305798 521406461 /nfs/dbraw/zinc/40/64/61/521406461.db2.gz IFNDUDXVZBOURM-HSZRJFAPSA-N 0 0 408.523 4.614 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(F)cc2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972875 521650639 /nfs/dbraw/zinc/65/06/39/521650639.db2.gz OMVNNFVXMQCAQH-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973014 521650722 /nfs/dbraw/zinc/65/07/22/521650722.db2.gz WIMKDJCOAFVXDE-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN COc1cc(/C=C2\CSC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 ZINC000024100075 521966193 /nfs/dbraw/zinc/96/61/93/521966193.db2.gz YJELGOQBXQUBMU-QJZPKIEXSA-N 0 0 412.507 4.504 50 30 HJEARN COc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N ZINC000033704465 521977082 /nfs/dbraw/zinc/97/70/82/521977082.db2.gz LOBOJFNWIAXWJS-UNOMPAQXSA-N 0 0 410.520 4.620 50 30 HJEARN COc1ccc(/C=C2\c3ccccc3/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O ZINC000032665929 523429459 /nfs/dbraw/zinc/42/94/59/523429459.db2.gz OZNUSJWABOKRPY-UHWBUFEVSA-N 0 0 400.430 4.779 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000008670206 523540181 /nfs/dbraw/zinc/54/01/81/523540181.db2.gz CHOSBPDUSZUCIL-YIXHJXPBSA-N 0 0 421.380 4.858 50 30 aggregator HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2)c1C ZINC000032973256 523634943 /nfs/dbraw/zinc/63/49/43/523634943.db2.gz NFHFONFLQKPMOA-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(C)c2)c1C ZINC000032971762 523637039 /nfs/dbraw/zinc/63/70/39/523637039.db2.gz MAKXFYGKJJQTNU-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(C)c2)c1C ZINC000032971690 523639636 /nfs/dbraw/zinc/63/96/36/523639636.db2.gz BJUHHAXGKTVBGV-UHFFFAOYSA-N 0 0 423.948 4.880 50 30 HJEARN COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000016406620 523756032 /nfs/dbraw/zinc/75/60/32/523756032.db2.gz FGKMDPRLIWKBFQ-MDWZMJQESA-N 0 0 402.406 4.752 50 30 HJEARN CCc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 ZINC000013680820 523874344 /nfs/dbraw/zinc/87/43/44/523874344.db2.gz PXAXEKGKGNASCA-OYKKKHCWSA-N 0 0 414.457 4.987 50 30 HJEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984150 524400450 /nfs/dbraw/zinc/40/04/50/524400450.db2.gz DIKOZERUIMZBAW-UHFFFAOYSA-N 0 0 405.475 4.653 50 30 HJEARN C[C@H]1CCc2cc(F)ccc2N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944413 524436842 /nfs/dbraw/zinc/43/68/42/524436842.db2.gz WDIJPLMINVGMQW-ZETCQYMHSA-N 0 0 411.239 4.962 50 30 HJEARN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 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Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCN21 ZINC000229559664 527552759 /nfs/dbraw/zinc/55/27/59/527552759.db2.gz BZFLYVSUGVXFCG-URXFXBBRSA-N 0 0 416.912 4.752 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc(C)cc1C ZINC000032972556 527628078 /nfs/dbraw/zinc/62/80/78/527628078.db2.gz YGAZCLSRRIVYSV-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Cl)Nc1ccc(C)cc1C ZINC000032972630 527629713 /nfs/dbraw/zinc/62/97/13/527629713.db2.gz MHCBJUIEEFEDTD-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN O=C(/C=C\c1cn(C[C@@H](O)CN2CCc3ccccc32)c2ccccc12)c1ccccc1 ZINC000033248416 527659796 /nfs/dbraw/zinc/65/97/96/527659796.db2.gz VDDSIULMQBZJLA-XYSUMVETSA-N 0 0 422.528 4.961 50 30 HJEARN COc1ccc(N2CCN(c3oc(Cc4cccc5ccccc54)nc3C#N)CC2)cc1 ZINC000002402994 536703902 /nfs/dbraw/zinc/70/39/02/536703902.db2.gz PZDCUCQSWHAQPY-UHFFFAOYSA-N 0 0 424.504 4.625 50 30 HJEARN CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(I)c1O ZINC000000714034 557067274 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424.497 4.829 50 30 HJEARN CCSc1nnc(N2C(=O)C[C@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000001444434 557265739 /nfs/dbraw/zinc/26/57/39/557265739.db2.gz MHUPRUNDECHWLR-GFCCVEGCSA-N 0 0 419.597 4.875 50 30 HJEARN O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1c(F)cccc1F ZINC000001801791 557289365 /nfs/dbraw/zinc/28/93/65/557289365.db2.gz YMRCSKYJFITUMF-KTZMUZOWSA-N 0 0 401.825 4.939 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2c(/C=N/CCc3ccccc3)[nH]c3ccccc32)cc1 ZINC000002075026 557308249 /nfs/dbraw/zinc/30/82/49/557308249.db2.gz JXHJSDMWJJJJRG-KOEQRZSOSA-N 0 0 418.518 4.906 50 30 HJEARN CC/N=C1/S/C(=C\c2ccc(OCCOc3ccc(C)cc3)cc2)C(=O)N1CC ZINC000002174735 557321851 /nfs/dbraw/zinc/32/18/51/557321851.db2.gz HTPHWWNCWDGDBD-RDHMHZQQSA-N 0 0 410.539 4.765 50 30 HJEARN CCNC(=S)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl ZINC000002521712 557354308 /nfs/dbraw/zinc/35/43/08/557354308.db2.gz MSVJMFIJVADNHD-SSDVNMTOSA-N 0 0 417.943 4.592 50 30 HJEARN CCOc1ccccc1C(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000003103651 557446999 /nfs/dbraw/zinc/44/69/99/557446999.db2.gz ZRGMWKQBPOSPQD-UHFFFAOYSA-N 0 0 424.316 4.887 50 30 HJEARN CC1(C)C=Cc2cc(C(=N)NOC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O1 ZINC000004362133 557546830 /nfs/dbraw/zinc/54/68/30/557546830.db2.gz PVDDLVHGRKONDK-UHFFFAOYSA-N 0 0 405.376 4.759 50 30 HJEARN CC(C)Cc1ccc([C@@H](C)C(=O)ONC(=N)c2ccc(OC(F)(F)F)cc2)cc1 ZINC000004390538 557550602 /nfs/dbraw/zinc/55/06/02/557550602.db2.gz AEQMDYSWCPEKML-CQSZACIVSA-N 0 0 408.420 4.751 50 30 HJEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(F)cc2)CCC4)cc1 ZINC000004438431 557555503 /nfs/dbraw/zinc/55/55/03/557555503.db2.gz DQYPNHMQAXPOBT-DHRITJCHSA-N 0 0 418.497 4.829 50 30 HJEARN Cc1ccccc1NC(=O)c1ccc([N-][NH+]=Cc2ccc(N(C)C)cc2)c([N+](=O)[O-])c1 ZINC000004457630 557556165 /nfs/dbraw/zinc/55/61/65/557556165.db2.gz XJCVGAWPNUKFJZ-BUVRLJJBSA-N 0 0 417.469 4.668 50 30 HJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H]1CC2 ZINC000004516859 557562414 /nfs/dbraw/zinc/56/24/14/557562414.db2.gz FQRJFFKKNUDUAS-BEMRLRSISA-N 0 0 403.526 4.577 50 30 HJEARN Cc1ccc(C)c(CN2c3ccccc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)c1 ZINC000004556274 557567681 /nfs/dbraw/zinc/56/76/81/557567681.db2.gz PVOSXLYXNFVXSP-BTUVCSFDSA-N 0 0 411.501 4.710 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2C)c1 ZINC000004648989 557575146 /nfs/dbraw/zinc/57/51/46/557575146.db2.gz LZZGEGUSDFDLPY-HSZRJFAPSA-N 0 0 415.537 4.941 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004648971 557575206 /nfs/dbraw/zinc/57/52/06/557575206.db2.gz DKWCCLVQFXCVGR-QHCPKHFHSA-N 0 0 415.537 4.941 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(O)c2)C1=O ZINC000004755636 557593784 /nfs/dbraw/zinc/59/37/84/557593784.db2.gz YXVHUHQXKFZUFQ-WJDWOHSUSA-N 0 0 401.871 4.589 50 30 HJEARN CC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)no1 ZINC000004784148 557597692 /nfs/dbraw/zinc/59/76/92/557597692.db2.gz ZIWUVLOHXLMTRA-UHFFFAOYSA-N 0 0 417.918 4.873 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1F ZINC000005464969 557655407 /nfs/dbraw/zinc/65/54/07/557655407.db2.gz BNDDOQYMTBNGLK-IBGZPJMESA-N 0 0 403.457 4.918 50 30 HJEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000005595687 557664059 /nfs/dbraw/zinc/66/40/59/557664059.db2.gz GIBYUGQZIPZEPX-NRFANRHFSA-N 0 0 403.409 4.617 50 30 HJEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000005595685 557664074 /nfs/dbraw/zinc/66/40/74/557664074.db2.gz GIBYUGQZIPZEPX-OAQYLSRUSA-N 0 0 403.409 4.617 50 30 HJEARN Cc1ccccc1[C@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2 ZINC000005705547 557669458 /nfs/dbraw/zinc/66/94/58/557669458.db2.gz WWLLXVNGEGENCP-OAQYLSRUSA-N 0 0 400.482 4.892 50 30 HJEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000006239599 557695693 /nfs/dbraw/zinc/69/56/93/557695693.db2.gz RCDSAENJWLGFOB-OAQYLSRUSA-N 0 0 408.498 4.934 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006783132 557720756 /nfs/dbraw/zinc/72/07/56/557720756.db2.gz CYIHCEXJVBQAFQ-SFHVURJKSA-N 0 0 414.845 4.627 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000008996816 557818245 /nfs/dbraw/zinc/81/82/45/557818245.db2.gz CTGFAOQASIQQAQ-IBGZPJMESA-N 0 0 408.479 4.951 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)sc1C ZINC000009070603 557821816 /nfs/dbraw/zinc/82/18/16/557821816.db2.gz AYVITCOHBAIZAC-LJQANCHMSA-N 0 0 422.481 4.990 50 30 HJEARN C/C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000019850201 558295334 /nfs/dbraw/zinc/29/53/34/558295334.db2.gz IARRJWBPIULUPZ-QOMWVZHYSA-N 0 0 414.509 4.726 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1Cl ZINC000020322676 558355238 /nfs/dbraw/zinc/35/52/38/558355238.db2.gz MINBHZGZRBJRIT-SPLOXXLWSA-N 0 0 411.885 4.858 50 30 HJEARN C(=NNc1cc(-c2ccccc2)nc2ncnn21)c1ccc(OCc2ccccc2)cc1 ZINC000012340648 558386288 /nfs/dbraw/zinc/38/62/88/558386288.db2.gz 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Cc1ccc(Cn2cccc2/C=N\NC(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000033096924 558872945 /nfs/dbraw/zinc/87/29/45/558872945.db2.gz MFWHMYLTBZUPFZ-FMCGGJTJSA-N 0 0 400.910 4.958 50 30 HJEARN COc1cccc(NC(=S)N/N=C2\CC3(CCCCC3)Oc3ccc(O)cc32)c1 ZINC000004669185 558876898 /nfs/dbraw/zinc/87/68/98/558876898.db2.gz MMAXKTWIZBWCFH-LYBHJNIJSA-N 0 0 411.527 4.577 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000004688341 558898754 /nfs/dbraw/zinc/89/87/54/558898754.db2.gz OBZDKNLRDIXVPN-RGEXLXHISA-N 0 0 408.523 4.605 50 30 HJEARN O=C1/C(=C\c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C/c1ccc(F)cc1 ZINC000096402511 558942355 /nfs/dbraw/zinc/94/23/55/558942355.db2.gz YMFFSJWSBVHAKU-HDSGJDLKSA-N 0 0 402.444 4.912 50 30 HJEARN CC(=O)N(c1ccc(Cl)cc1)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O ZINC000019638061 558947499 /nfs/dbraw/zinc/94/74/99/558947499.db2.gz KODSUNMNIYHORE-UHFFFAOYSA-N 0 0 422.912 4.906 50 30 HJEARN COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN3CCC[C@H](C#N)C3)cc12 ZINC000072426807 558978883 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HJEARN CCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1 ZINC000098021377 559021924 /nfs/dbraw/zinc/02/19/24/559021924.db2.gz SJCBVHRMAKBISZ-UHFFFAOYSA-N 0 0 402.604 4.863 50 30 HJEARN CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(Cl)c1 ZINC000004800526 559067379 /nfs/dbraw/zinc/06/73/79/559067379.db2.gz WWCRWQPXGZNORN-ZDUSSCGKSA-N 0 0 411.918 4.609 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000004813257 559069627 /nfs/dbraw/zinc/06/96/27/559069627.db2.gz MEWSVPYZVCPPIE-LJQANCHMSA-N 0 0 413.539 4.660 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466970 559118959 /nfs/dbraw/zinc/11/89/59/559118959.db2.gz GTHSZGHNAYRLOC-JHHKTYBCSA-N 0 0 412.511 4.726 50 30 HJEARN CC1(C)CC(=O)C(C(c2ccc([N+](=O)[O-])s2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100004703 559128434 /nfs/dbraw/zinc/12/84/34/559128434.db2.gz ISPZZBBUWYDOMS-LJQANCHMSA-N 0 0 419.499 4.516 50 30 HJEARN Cc1c(C(=O)Nc2ccccc2C#N)nnn1-c1ccc2noc(-c3ccccc3)c2c1 ZINC000011689950 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C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000006761599 568510018 /nfs/dbraw/zinc/51/00/18/568510018.db2.gz MDTBKPVVPCIBIT-CSWUKUHYSA-N 0 0 416.945 4.918 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)Nc1ccccc1-2 ZINC000002878319 568510832 /nfs/dbraw/zinc/51/08/32/568510832.db2.gz CLDPRKAQFQLYDF-OAHLLOKOSA-N 0 0 417.288 4.675 50 30 HJEARN C=CCSc1nnc(NC(=O)CSc2nc3ccc(OCC)cc3s2)s1 ZINC000002869337 568510923 /nfs/dbraw/zinc/51/09/23/568510923.db2.gz YUPDLYLZFXFSKD-UHFFFAOYSA-N 0 0 424.598 4.555 50 30 HJEARN C=C(C)Cn1c(SCc2nc3ccccc3[nH]2)nc2sc3c(c2c1=O)CCC3 ZINC000002848285 568511207 /nfs/dbraw/zinc/51/12/07/568511207.db2.gz XRELRHLQYQGRSV-UHFFFAOYSA-N 0 0 408.552 4.691 50 30 HJEARN Cc1ccc(NC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000020132687 568589725 /nfs/dbraw/zinc/58/97/25/568589725.db2.gz YAPPEXMUOJQYLS-HAHDFKILSA-N 0 0 418.518 4.790 50 30 HJEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3cccc(F)c3)S2(=O)=O)c1 ZINC000020132817 568589919 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CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2Br)NC(=O)N1 ZINC000005787980 568733232 /nfs/dbraw/zinc/73/32/32/568733232.db2.gz QFZNTMVDZCZHPW-INIZCTEOSA-N 0 0 405.679 4.613 50 30 HJEARN COc1ccc(CNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 ZINC000002497620 568752816 /nfs/dbraw/zinc/75/28/16/568752816.db2.gz OVQOAGBRQMJRQH-UHFFFAOYSA-N 0 0 414.259 4.508 50 30 HJEARN O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2 ZINC000000940956 568753069 /nfs/dbraw/zinc/75/30/69/568753069.db2.gz BCMDGXDRJCDIAR-LOSJGSFVSA-N 0 0 420.436 4.889 50 30 HJEARN N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1N1CCOCC1 ZINC000096562265 568760308 /nfs/dbraw/zinc/76/03/08/568760308.db2.gz RSVLITRANQDUCH-UHFFFAOYSA-N 0 0 420.310 4.886 50 30 HJEARN COc1ccccc1NC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NC(C)(C)C ZINC000097097722 568767823 /nfs/dbraw/zinc/76/78/23/568767823.db2.gz MOERGEWYTDTTSG-DEOSSOPVSA-N 0 0 421.545 4.796 50 30 HJEARN C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 ZINC000001074041 568768601 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C[C@@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)c1cccc(C#N)c1 ZINC000034812621 568828410 /nfs/dbraw/zinc/82/84/10/568828410.db2.gz DSMUUPCOOSSHAF-GOSISDBHSA-N 0 0 422.488 4.589 50 30 HJEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc21 ZINC000001874516 568839040 /nfs/dbraw/zinc/83/90/40/568839040.db2.gz UIUCCJILTXMYEM-UHFFFAOYSA-N 0 0 418.497 4.989 50 30 HJEARN N#Cc1c(NC(=O)CNC(c2ccccc2)c2ccccc2)sc2c1CCCC2 ZINC000057846919 568863313 /nfs/dbraw/zinc/86/33/13/568863313.db2.gz INILXMUQPLVIQX-UHFFFAOYSA-N 0 0 401.535 4.816 50 30 HJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccsc2)CC(=O)O3)C1=O ZINC000263585528 568878434 /nfs/dbraw/zinc/87/84/34/568878434.db2.gz JQSRBZGNYBHUMS-WSLMLHKMSA-N 0 0 404.443 4.814 50 30 biogenic HJEARN CC(C)Oc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 ZINC000003330188 568881809 /nfs/dbraw/zinc/88/18/09/568881809.db2.gz NIXHLYRUPYYOCU-UHFFFAOYSA-N 0 0 410.524 4.742 50 30 HJEARN C[C@@]1(c2ccc(Cl)s2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000058323080 568911386 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4.797 50 30 HJEARN O=C1CCCC2=Nc3nc(-c4ccco4)nn3[C@@H](c3cccc(Cl)c3Cl)C12 ZINC000004279576 568964366 /nfs/dbraw/zinc/96/43/66/568964366.db2.gz VDCYALDQSVGNPH-KRWDZBQOSA-N 0 0 401.253 4.867 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000005478268 568965425 /nfs/dbraw/zinc/96/54/25/568965425.db2.gz QZKHWAXWYPMNMO-UHFFFAOYSA-N 0 0 422.554 4.645 50 30 HJEARN Cc1ccc(C(=O)N/C(=N/c2cccc(C)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015729072 568979620 /nfs/dbraw/zinc/97/96/20/568979620.db2.gz FDMLKKZBFOLONA-UHFFFAOYSA-N 0 0 412.537 4.543 50 30 HJEARN COc1ccc([C@H]2CCCCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000008325441 568991333 /nfs/dbraw/zinc/99/13/33/568991333.db2.gz ILOFMNDAEQPKSI-HXUWFJFHSA-N 0 0 409.555 4.673 50 30 HJEARN N#Cc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c(Cl)c1 ZINC000008325643 568991566 /nfs/dbraw/zinc/99/15/66/568991566.db2.gz FCFIMBGPNMAQIP-MRXNPFEDSA-N 0 0 411.870 4.623 50 30 HJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)CCC3)cc1OC ZINC000008343359 568994119 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30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccs1 ZINC000000720055 569005988 /nfs/dbraw/zinc/00/59/88/569005988.db2.gz DLSCARQYTMSACM-UHFFFAOYSA-N 0 0 408.911 4.716 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000001287744 569006548 /nfs/dbraw/zinc/00/65/48/569006548.db2.gz VPPRCNJUIFKUHS-UHFFFAOYSA-N 0 0 423.538 4.815 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1cccnc1 ZINC000002396357 569007247 /nfs/dbraw/zinc/00/72/47/569007247.db2.gz YZJJYZJCLPLJIZ-UHFFFAOYSA-N 0 0 407.543 4.600 50 30 HJEARN C=CCn1c(SCc2nc(CCC)no2)nc2scc(-c3ccco3)c2c1=O ZINC000012901201 569020758 /nfs/dbraw/zinc/02/07/58/569020758.db2.gz JTNKOJRBQBJVQJ-UHFFFAOYSA-N 0 0 414.512 4.532 50 30 HJEARN CCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(Cl)c1OCC(=O)N(C)C ZINC000013058299 569043528 /nfs/dbraw/zinc/04/35/28/569043528.db2.gz WJMXOOYDTDRGGC-BJMVGYQFSA-N 0 0 422.308 4.755 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006419771 569046969 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CCOc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(C)cc32)CC1 ZINC000064473918 569063610 /nfs/dbraw/zinc/06/36/10/569063610.db2.gz CGJLVYGLFUMTTA-UHFFFAOYSA-N 0 0 414.509 4.669 50 30 HJEARN CCCCCCOc1ccc(OCCOc2ccc(C=Nc3nc[nH]n3)cc2)cc1 ZINC000006591999 569068678 /nfs/dbraw/zinc/06/86/78/569068678.db2.gz JQNDSCUMEGPUCO-JJIBRWJFSA-N 0 0 408.502 4.972 50 30 HJEARN Cc1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000004302586 569071210 /nfs/dbraw/zinc/07/12/10/569071210.db2.gz PFGJVMOIFIXXFC-OEAKJJBVSA-N 0 0 414.914 4.540 50 30 HJEARN N#Cc1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CCCCC2 ZINC000006640204 569078061 /nfs/dbraw/zinc/07/80/61/569078061.db2.gz AAAOQVXOPURIEB-UHFFFAOYSA-N 0 0 407.583 4.782 50 30 HJEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(-c3cccc(C)c3)nn21 ZINC000006732545 569103594 /nfs/dbraw/zinc/10/35/94/569103594.db2.gz PKCJIJJBNJPZGM-JOCHJYFZSA-N 0 0 414.509 4.920 50 30 HJEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)C[C@H]1c1ccc(C)cc1 ZINC000006735053 569104365 /nfs/dbraw/zinc/10/43/65/569104365.db2.gz LZEYVSAZMWMILH-IBGZPJMESA-N 0 0 411.448 4.793 50 30 HJEARN CC1(C)Cc2c(C#N)c(NC(=O)N3CCC(Cc4ccccc4)CC3)sc2CO1 ZINC000006757873 569112973 /nfs/dbraw/zinc/11/29/73/569112973.db2.gz NJEWCWRHSXGXNT-UHFFFAOYSA-N 0 0 409.555 4.958 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006785552 569121694 /nfs/dbraw/zinc/12/16/94/569121694.db2.gz PRLDBZWQVXZBML-QFIPXVFZSA-N 0 0 417.461 4.629 50 30 HJEARN C=CCn1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccc(C)cc1 ZINC000006801652 569129454 /nfs/dbraw/zinc/12/94/54/569129454.db2.gz KSTAEIJVNDRSJG-UHFFFAOYSA-N 0 0 404.539 4.624 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C ZINC000006911789 569179040 /nfs/dbraw/zinc/17/90/40/569179040.db2.gz DAFYHFHSJLNRRF-ZFWWWQNUSA-N 0 0 414.506 4.530 50 30 HJEARN C=CCc1ccc(OCC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)c(OC)c1 ZINC000007062506 569217000 /nfs/dbraw/zinc/21/70/00/569217000.db2.gz MJNDLSLXYSPNIZ-QHCPKHFHSA-N 0 0 411.498 4.909 50 30 HJEARN C=CCc1ccc(OCC(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)c(OC)c1 ZINC000007062510 569217006 /nfs/dbraw/zinc/21/70/06/569217006.db2.gz MJNDLSLXYSPNIZ-HSZRJFAPSA-N 0 0 411.498 4.909 50 30 HJEARN Clc1ccccc1CN1CCN(N=Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000238899881 569227673 /nfs/dbraw/zinc/22/76/73/569227673.db2.gz HEKBRBDMBAWBPV-UHFFFAOYSA-N 0 0 419.956 5.071 50 30 HJEARN C[C@@H](Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C#N ZINC000007293791 569232569 /nfs/dbraw/zinc/23/25/69/569232569.db2.gz GPVZCCLLCHLZIJ-OAHLLOKOSA-N 0 0 404.853 4.849 50 30 HJEARN O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000170630100 569250621 /nfs/dbraw/zinc/25/06/21/569250621.db2.gz JZMZPXGCFIVXAV-RKDXNWHRSA-N 0 0 400.285 4.634 50 30 HJEARN O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000170630104 569250633 /nfs/dbraw/zinc/25/06/33/569250633.db2.gz JZMZPXGCFIVXAV-BDAKNGLRSA-N 0 0 400.285 4.634 50 30 HJEARN O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000170630099 569250638 /nfs/dbraw/zinc/25/06/38/569250638.db2.gz JZMZPXGCFIVXAV-DTWKUNHWSA-N 0 0 400.285 4.634 50 30 HJEARN N#Cc1c(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)sc2c1CCCC2 ZINC000016736746 569261792 /nfs/dbraw/zinc/26/17/92/569261792.db2.gz JXCHIXDMOYMZLQ-FQEVSTJZSA-N 0 0 421.547 4.611 50 30 HJEARN Cc1c(C#N)c(NC(=O)/C=C\c2ccccc2)sc1Cc1ccc2c(c1)OCO2 ZINC000016991800 569270759 /nfs/dbraw/zinc/27/07/59/569270759.db2.gz OWPOWIBQGJEYOX-NTMALXAHSA-N 0 0 402.475 4.900 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)sc1C ZINC000017146358 569275536 /nfs/dbraw/zinc/27/55/36/569275536.db2.gz ULCUILATTOBHSN-QGZVFWFLSA-N 0 0 410.520 4.913 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccs1 ZINC000002396905 569282760 /nfs/dbraw/zinc/28/27/60/569282760.db2.gz QRDSXARFWNRPKI-UHFFFAOYSA-N 0 0 420.947 4.585 50 30 HJEARN C#CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000002115510 569284646 /nfs/dbraw/zinc/28/46/46/569284646.db2.gz KZMARNKKJJYIKD-ZHZULCJRSA-N 0 0 402.837 4.603 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1cc(Cl)ccc1C ZINC000252591404 569295609 /nfs/dbraw/zinc/29/56/09/569295609.db2.gz BBFIEANMAPLZGO-GOSISDBHSA-N 0 0 413.930 4.795 50 30 HJEARN CCCCCC=Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1 ZINC000252595839 569296422 /nfs/dbraw/zinc/29/64/22/569296422.db2.gz CDYIXVVSOATKLU-UHFFFAOYSA-N 0 0 407.514 4.694 50 30 HJEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccc(F)cc1 ZINC000002205871 569296563 /nfs/dbraw/zinc/29/65/63/569296563.db2.gz SVMKWQMQQVPBDA-UHFFFAOYSA-N 0 0 402.223 4.639 50 30 HJEARN COc1cc(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c1O ZINC000252598262 569296692 /nfs/dbraw/zinc/29/66/92/569296692.db2.gz CZBUFNXIOMXERN-KURFGLPPSA-N 0 0 409.294 4.941 50 30 HJEARN Cc1ccc(-c2ccc(C=NN=C3NC(=O)[C@@H](Cc4cccc(C)c4)S3)o2)cc1 ZINC000252599256 569296840 /nfs/dbraw/zinc/29/68/40/569296840.db2.gz DHMYLNRZDXBYNT-OAQYLSRUSA-N 0 0 403.507 4.728 50 30 HJEARN CCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccccc1 ZINC000252605815 569297392 /nfs/dbraw/zinc/29/73/92/569297392.db2.gz GMPFTFRWUHRMSO-VSABXFSVSA-N 0 0 411.527 4.520 50 30 HJEARN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 ZINC000252625276 569310314 /nfs/dbraw/zinc/31/03/14/569310314.db2.gz QGMCJIYLRIANSG-IBORXNHRSA-N 0 0 420.534 4.967 50 30 HJEARN CCCOc1ccc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000252631810 569313130 /nfs/dbraw/zinc/31/31/30/569313130.db2.gz VMRANUMFIOLMBH-GVFZAWILSA-N 0 0 424.522 4.886 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3c[nH]c4ccccc34)C(=O)N2CC)cc1 ZINC000252639051 569317610 /nfs/dbraw/zinc/31/76/10/569317610.db2.gz YICFIYWXEHYDAW-QUXILYDTSA-N 0 0 419.506 4.969 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccncc1 ZINC000019770264 569363353 /nfs/dbraw/zinc/36/33/53/569363353.db2.gz GDHMEOXTIRZQRN-YFBXQHAESA-N 0 0 416.521 4.785 50 30 HJEARN CC[C@@]1(C)Cc2c(sc3nc(SCCC#N)n(-c4ccccc4)c(=O)c32)CO1 ZINC000002281878 569364118 /nfs/dbraw/zinc/36/41/18/569364118.db2.gz WWCWAWJFLLTPKX-NRFANRHFSA-N 0 0 411.552 4.694 50 30 HJEARN N#Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 ZINC000002287239 569364606 /nfs/dbraw/zinc/36/46/06/569364606.db2.gz ANCMZQVYHCUNNU-UHFFFAOYSA-N 0 0 410.351 4.932 50 30 HJEARN COc1cc(N2[C@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@@]32C#N)cc(OC)c1OC ZINC000002289011 569364840 /nfs/dbraw/zinc/36/48/40/569364840.db2.gz UMSNJLWXIOEGHP-IMWWXNSKSA-N 0 0 409.530 4.828 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@@H](C1=Cc2ccccc2OC1)CC(=O)O3 ZINC000253409474 569366419 /nfs/dbraw/zinc/36/64/19/569366419.db2.gz LWVCHDCOVJIYTI-UTYYKHSJSA-N 0 0 412.397 4.765 50 30 biogenic HJEARN N#Cc1c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCCCC2 ZINC000002316701 569373190 /nfs/dbraw/zinc/37/31/90/569373190.db2.gz CTMKZARNONCIKV-UHFFFAOYSA-N 0 0 417.987 4.988 50 30 HJEARN COc1ccc(CNc2oc(COc3cccc(Br)c3)nc2C#N)cc1 ZINC000027583727 569375049 /nfs/dbraw/zinc/37/50/49/569375049.db2.gz VCDCGAVYTILNMV-UHFFFAOYSA-N 0 0 414.259 4.508 50 30 HJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccc(OC)c(OC)c1 ZINC000000633591 569383885 /nfs/dbraw/zinc/38/38/85/569383885.db2.gz ATOXUPAIYWJQPK-UHFFFAOYSA-N 0 0 414.509 4.902 50 30 HJEARN CCCNc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 ZINC000007873536 569389167 /nfs/dbraw/zinc/38/91/67/569389167.db2.gz VDLGRBLKEFNWHF-LLVKDONJSA-N 0 0 421.617 4.681 50 30 HJEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000027750376 569392952 /nfs/dbraw/zinc/39/29/52/569392952.db2.gz OJTSGKQXENDRQP-DEOSSOPVSA-N 0 0 424.504 4.852 50 30 HJEARN O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1F ZINC000002396469 569394480 /nfs/dbraw/zinc/39/44/80/569394480.db2.gz HKYRWAHIJOHBLY-UHFFFAOYSA-N 0 0 409.446 4.501 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1c(Cl)cccc1Cl)C1CCN2CC1 ZINC000012428413 569401202 /nfs/dbraw/zinc/40/12/02/569401202.db2.gz VHRHSNOEXKPQFL-UHFFFAOYSA-N 0 0 419.337 4.688 50 30 HJEARN C[C@@H]1CCCN(CN2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000012436567 569401331 /nfs/dbraw/zinc/40/13/31/569401331.db2.gz LPRKJRQPJHJQEV-VDTAOSLHSA-N 0 0 401.432 4.862 50 30 HJEARN Cc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000012858840 569404065 /nfs/dbraw/zinc/40/40/65/569404065.db2.gz FZWUOWIWMCXDQF-YVNNLAQVSA-N 0 0 400.386 4.559 50 30 biogenic HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c1 ZINC000012862403 569404235 /nfs/dbraw/zinc/40/42/35/569404235.db2.gz DFUIKGZXTFJRQR-QRVIBDJDSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](C)CCc3ccco3)c(=O)oc2c1 ZINC000012894954 569404662 /nfs/dbraw/zinc/40/46/62/569404662.db2.gz BSCVFECVVMTPBB-KRWDZBQOSA-N 0 0 423.509 4.719 50 30 biogenic HJEARN Cc1nn(-c2ccccc2)c(CSc2nnc3c(Cl)cc(Cl)cn23)c1C#N ZINC000019292670 569414671 /nfs/dbraw/zinc/41/46/71/569414671.db2.gz HFSODQKELHXTJB-UHFFFAOYSA-N 0 0 415.309 4.694 50 30 HJEARN CCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)[C@H](C)Sc2ccc(Cl)cc2)n1 ZINC000328591317 569415018 /nfs/dbraw/zinc/41/50/18/569415018.db2.gz XDLHAXRYTHUCTR-WFASDCNBSA-N 0 0 424.954 4.859 50 30 HJEARN CC(C)(C)[C@H](O)C[C@H](CO)NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000328591703 569415131 /nfs/dbraw/zinc/41/51/31/569415131.db2.gz UPOBRNGMVVFUBJ-VGOFRKELSA-N 0 0 410.489 4.504 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 ZINC000008739962 571110415 /nfs/dbraw/zinc/11/04/15/571110415.db2.gz IHVLIVWYCNWQOM-GOSISDBHSA-N 0 0 402.431 4.672 50 30 HJEARN CN(C)C=[NH+]C([O-])=C(c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F ZINC000008781951 571119226 /nfs/dbraw/zinc/11/92/26/571119226.db2.gz VJABWZCRTCBZSV-FVWOBLMASA-N 0 0 420.822 4.550 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 ZINC000008942076 571168713 /nfs/dbraw/zinc/16/87/13/571168713.db2.gz VQUVOHFTOPHAID-UHFFFAOYSA-N 0 0 424.865 4.628 50 30 HJEARN O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000008989894 571206297 /nfs/dbraw/zinc/20/62/97/571206297.db2.gz URNOKBAYSIAQJP-UHFFFAOYSA-N 0 0 419.300 4.856 50 30 HJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000008997672 571209207 /nfs/dbraw/zinc/20/92/07/571209207.db2.gz QYAXDWLEDQAAGQ-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN Cc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O ZINC000009053903 571216683 /nfs/dbraw/zinc/21/66/83/571216683.db2.gz JHFKGAKYLHELJP-MTJSOVHGSA-N 0 0 410.422 4.518 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccco1)c1ccccc1 ZINC000009185760 571234893 /nfs/dbraw/zinc/23/48/93/571234893.db2.gz VJKTXRHERJUZDK-QFIPXVFZSA-N 0 0 412.445 4.582 50 30 HJEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1ccc(Cl)cc1 ZINC000009235106 571240000 /nfs/dbraw/zinc/24/00/00/571240000.db2.gz IOUABSLTSQKAIW-CLCOLTQESA-N 0 0 400.825 4.938 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009329693 571248569 /nfs/dbraw/zinc/24/85/69/571248569.db2.gz FPTKWIRNNHHAPI-HXUWFJFHSA-N 0 0 418.380 4.517 50 30 HJEARN Cc1c(C)n(CC(C)C)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009341187 571249834 /nfs/dbraw/zinc/24/98/34/571249834.db2.gz NXIKGWLZDWUKKD-PGGKNCGUSA-N 0 0 410.909 4.556 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc[nH]2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000009377869 571253100 /nfs/dbraw/zinc/25/31/00/571253100.db2.gz WNMQWCRRSGFKRE-UHFFFAOYSA-N 0 0 421.547 4.923 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009456701 571260248 /nfs/dbraw/zinc/26/02/48/571260248.db2.gz VKKYWBJXTIIYIV-FQEVSTJZSA-N 0 0 422.868 4.982 50 30 HJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c1 ZINC000009483469 571262144 /nfs/dbraw/zinc/26/21/44/571262144.db2.gz SEDQHLXGOFSLJO-ZHRRBRCNSA-N 0 0 402.450 4.655 50 30 HJEARN N#CCCn1c2ccccc2nc1SCc1cc2c(cc1Br)OCO2 ZINC000009635237 571275130 /nfs/dbraw/zinc/27/51/30/571275130.db2.gz XPTXTDVAIDSHOJ-UHFFFAOYSA-N 0 0 416.300 4.733 50 30 HJEARN CCOc1ccc2oc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc43)c(C)c2c1 ZINC000009690812 571280346 /nfs/dbraw/zinc/28/03/46/571280346.db2.gz BHVRMJHFVJGRPW-UHFFFAOYSA-N 0 0 418.405 4.553 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCC[C@@H](c3nc4ccccc4s3)C1)CCC2 ZINC000009712217 571281280 /nfs/dbraw/zinc/28/12/80/571281280.db2.gz NIZKSPKGTQLFNY-CQSZACIVSA-N 0 0 422.579 4.536 50 30 HJEARN O=C(O[C@H]([C@@H]1O[C@@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1 ZINC000101357063 571317831 /nfs/dbraw/zinc/31/78/31/571317831.db2.gz SAMJRSOPAYBHRQ-HRDYMLBCSA-N 0 0 412.911 4.720 50 30 HJEARN Cc1cc(C)cc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c1 ZINC000009664383 132342185 /nfs/dbraw/zinc/34/21/85/132342185.db2.gz ZABOBLWYDYSWBJ-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001204807 518827620 /nfs/dbraw/zinc/82/76/20/518827620.db2.gz ONRLDNBCLKLOGR-PDGQHHTCSA-N 0 0 412.492 4.561 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1C ZINC000017084940 518842548 /nfs/dbraw/zinc/84/25/48/518842548.db2.gz VFLISNUXPQBUDM-KHUIZHDGSA-N 0 0 407.539 4.758 50 30 HJEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2cccc(C)c21 ZINC000032104268 518844125 /nfs/dbraw/zinc/84/41/25/518844125.db2.gz IZOVECBTAFZBFV-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)CCc1c(C)nn(-c2cccc(C)c2)c1Oc1ccc(F)cc1F ZINC000037546995 518886493 /nfs/dbraw/zinc/88/64/93/518886493.db2.gz KWRKSDHRCLAQMK-UHFFFAOYSA-N 0 0 411.452 4.794 50 30 HJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000019535904 518971738 /nfs/dbraw/zinc/97/17/38/518971738.db2.gz XCGHYDJAAMSQJU-JOCHJYFZSA-N 0 0 409.526 4.807 50 30 HJEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CCCN2C(C)=O)c(OC)c1 ZINC000033317691 519139411 /nfs/dbraw/zinc/13/94/11/519139411.db2.gz VTDAGEXMAKMZPF-QFIPXVFZSA-N 0 0 419.525 4.536 50 30 HJEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(C)c(Cl)c1 ZINC000001122641 519206049 /nfs/dbraw/zinc/20/60/49/519206049.db2.gz BVKMLLNUGIHMAJ-UHFFFAOYSA-N 0 0 404.967 4.634 50 30 HJEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2ccccc2o1 ZINC000015019328 519208588 /nfs/dbraw/zinc/20/85/88/519208588.db2.gz JYHLPZISHSGVEE-RDJZCZTQSA-N 0 0 410.543 4.664 50 30 HJEARN C=CCn1c(SCCCC(=O)NC2CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000001805048 519234959 /nfs/dbraw/zinc/23/49/59/519234959.db2.gz FZMUVPDLDKKCMG-UHFFFAOYSA-N 0 0 419.616 4.582 50 30 HJEARN C=CCn1c(SCc2nc(C)no2)nc2sc(-c3ccccc3)c(C)c2c1=O ZINC000023382812 519247376 /nfs/dbraw/zinc/24/73/76/519247376.db2.gz XPRORSDZTCXXHY-UHFFFAOYSA-N 0 0 410.524 4.603 50 30 HJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000021721899 519877456 /nfs/dbraw/zinc/87/74/56/519877456.db2.gz XNXXGVVLJOBQSL-VWLOTQADSA-N 0 0 417.553 4.829 50 30 HJEARN CC(NCCc1c(C)[nH]c2ccc(C)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140010 520173954 /nfs/dbraw/zinc/17/39/54/520173954.db2.gz KGJBOZHRIMJMRC-UHFFFAOYSA-N 0 0 400.522 4.907 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000001079938 520254427 /nfs/dbraw/zinc/25/44/27/520254427.db2.gz WHGXVLLOMVOOAH-GOSISDBHSA-N 0 0 408.429 4.898 50 30 HJEARN CCNc1c2ccccc2oc(=O)c1NC(=O)Nc1ccccc1Br ZINC000028048751 520256754 /nfs/dbraw/zinc/25/67/54/520256754.db2.gz YTUZAZLICSYTIF-UHFFFAOYSA-N 0 0 402.248 4.645 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2c[nH]c3ccccc23)C1=O ZINC000027550344 520535322 /nfs/dbraw/zinc/53/53/22/520535322.db2.gz DSCMALAHKDRUEV-UNOMPAQXSA-N 0 0 420.490 4.720 50 30 HJEARN CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001438546 520820282 /nfs/dbraw/zinc/82/02/82/520820282.db2.gz IFXDAKMWNVMJBU-QFIPXVFZSA-N 0 0 424.497 4.829 50 30 HJEARN CCCCSc1nc2n(n1)[C@H](c1ccccc1OC)C1C(=O)CC(C)(C)CC1=N2 ZINC000020849906 520977620 /nfs/dbraw/zinc/97/76/20/520977620.db2.gz FTTIDZMXZFPJKM-LJQANCHMSA-N 0 0 412.559 4.837 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2C)c1C ZINC000032972016 523637975 /nfs/dbraw/zinc/63/79/75/523637975.db2.gz WQABQMKHHJPBCP-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2ccc(C)cc2)c1C ZINC000032972209 523638654 /nfs/dbraw/zinc/63/86/54/523638654.db2.gz ROAOXACGVGXZSF-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2cccc(C)c2)c1C ZINC000032972151 523638805 /nfs/dbraw/zinc/63/88/05/523638805.db2.gz OUVGDWAFHZZNGK-UHFFFAOYSA-N 0 0 423.948 4.880 50 30 HJEARN CCc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 ZINC000012662340 523873945 /nfs/dbraw/zinc/87/39/45/523873945.db2.gz SVKDLTNRWTYXFS-KSEXSDGBSA-N 0 0 414.413 4.813 50 30 biogenic HJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000021722093 523903934 /nfs/dbraw/zinc/90/39/34/523903934.db2.gz DBZJBPFKGKXRSB-HSZRJFAPSA-N 0 0 419.525 4.659 50 30 HJEARN CN1N=C(C(=O)Nc2nc(-c3cccs3)c(-c3cccs3)s2)CCC1=O ZINC000027449016 524029123 /nfs/dbraw/zinc/02/91/23/524029123.db2.gz CDEHDXCVXAGTTD-UHFFFAOYSA-N 0 0 402.526 4.796 50 30 HJEARN Cn1nc(-c2ccc(Br)cc2)c(N=Nc2cccc(C(F)(F)F)c2)c1N ZINC000025176554 524031446 /nfs/dbraw/zinc/03/14/46/524031446.db2.gz KBGCQQZFEXNQIB-QUDMKMGUSA-N 0 0 424.224 4.563 50 30 HJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000012661035 524384401 /nfs/dbraw/zinc/38/44/01/524384401.db2.gz QXWRWFOLMRDSIK-SKELBMGJSA-N 0 0 411.457 4.878 50 30 biogenic HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2cccs2)cc1C ZINC000064775582 525255456 /nfs/dbraw/zinc/25/54/56/525255456.db2.gz DYMUIZCVALLRAA-OAQYLSRUSA-N 0 0 418.522 4.836 50 30 HJEARN Cc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1 ZINC000001421447 525267730 /nfs/dbraw/zinc/26/77/30/525267730.db2.gz SQZGDVOBPVWXLF-SFHVURJKSA-N 0 0 402.610 4.623 50 30 HJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000021660391 525278030 /nfs/dbraw/zinc/27/80/30/525278030.db2.gz KWIKLGNANPSWCN-WAIKUNEKSA-N 0 0 416.477 4.958 50 30 HJEARN Cc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000710563 525378403 /nfs/dbraw/zinc/37/84/03/525378403.db2.gz WIEXPYWYJVVOBX-XMMPIXPASA-N 0 0 401.506 4.749 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000001445750 525391773 /nfs/dbraw/zinc/39/17/73/525391773.db2.gz DUZPWFUKRVYFPS-NRFANRHFSA-N 0 0 419.502 4.578 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2)C3=O)cc1 ZINC000009420629 525625557 /nfs/dbraw/zinc/62/55/57/525625557.db2.gz VMUAJJOCDQHSFV-UPFJJGCZSA-N 0 0 418.470 4.935 50 30 HJEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCCC(C)C)nc3NC3=C2C(=O)CCC3)s1 ZINC000035449585 525867047 /nfs/dbraw/zinc/86/70/47/525867047.db2.gz DULOEBVEMAGELL-KRWDZBQOSA-N 0 0 415.584 4.843 50 30 HJEARN CSc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000001427399 526077332 /nfs/dbraw/zinc/07/73/32/526077332.db2.gz BBDUJVKLHWTFJZ-AZUAARDMSA-N 0 0 406.551 4.602 50 30 HJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000018102554 526269311 /nfs/dbraw/zinc/26/93/11/526269311.db2.gz VXNNZJLOPWSGKM-HXUWFJFHSA-N 0 0 404.853 4.514 50 30 HJEARN O=C(Oc1cccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c1)c1ccccc1 ZINC000033347956 526444927 /nfs/dbraw/zinc/44/49/27/526444927.db2.gz YNJJTBCRYMMDDE-HKWRFOASSA-N 0 0 400.459 4.797 50 30 HJEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(N2C(=O)CCCC2=O)cc1 ZINC000043061860 526734306 /nfs/dbraw/zinc/73/43/06/526734306.db2.gz QGKRGKPKDBDHET-UHFFFAOYSA-N 0 0 409.445 4.521 50 30 HJEARN Cc1occc1-c1nnc(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)o1 ZINC000022132710 526799419 /nfs/dbraw/zinc/79/94/19/526799419.db2.gz CUIXGKLFZMSDCZ-ONDHQXCVSA-N 0 0 409.511 4.999 50 30 HJEARN O=[S@@](OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2 ZINC000095671332 527426219 /nfs/dbraw/zinc/42/62/19/527426219.db2.gz AFFARESYALGFCS-IMNYUQCBSA-N 0 0 414.358 4.807 50 30 HJEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C\C(=O)c1ccc(N2CCOCC2)c(F)c1 ZINC000096891453 527527069 /nfs/dbraw/zinc/52/70/69/527527069.db2.gz PSJXBDBLTJZRMY-NTMALXAHSA-N 0 0 423.463 4.500 50 30 HJEARN Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253503720 527602775 /nfs/dbraw/zinc/60/27/75/527602775.db2.gz LLACSJNGOUDMMQ-VMTNZQCNSA-N 0 0 408.586 4.923 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)cc1)Nc1ccc(C(C)C)cc1 ZINC000032972695 527629453 /nfs/dbraw/zinc/62/94/53/527629453.db2.gz JFJZWOLWKXEFSW-UHFFFAOYSA-N 0 0 417.557 4.867 50 30 HJEARN O=C(/C=C\c1cccc(I)c1)c1ccc(Br)cc1 ZINC000096834865 527657055 /nfs/dbraw/zinc/65/70/55/527657055.db2.gz VXPLEWMHGALHJG-WTKPLQERSA-N 0 0 413.052 4.950 50 30 HJEARN O=C(C=Cc1ccco1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21 ZINC000035126631 527659201 /nfs/dbraw/zinc/65/92/01/527659201.db2.gz PHIDDHVJHGYWME-CRAWXWEASA-N 0 0 423.468 4.840 50 30 HJEARN COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000000628757 557024571 /nfs/dbraw/zinc/02/45/71/557024571.db2.gz IGTPQQDVSVLYCX-UHFFFAOYSA-N 0 0 409.526 4.677 50 30 HJEARN Cc1cc(Br)cc(C)c1/N=C1/C(=O)Nc2ccc(Br)cc21 ZINC000000704832 557063357 /nfs/dbraw/zinc/06/33/57/557063357.db2.gz HSAINJZHUYRNMM-UHFFFAOYSA-N 0 0 408.093 4.901 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 ZINC000000815802 557090238 /nfs/dbraw/zinc/09/02/38/557090238.db2.gz NMAUEYBZZXNBQO-WAIKUNEKSA-N 0 0 423.534 4.600 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000000860873 557103609 /nfs/dbraw/zinc/10/36/09/557103609.db2.gz BCKUPNITYNHTBW-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccc(C)cc3)s2)cc1 ZINC000009469888 557107945 /nfs/dbraw/zinc/10/79/45/557107945.db2.gz BWQWUBIKYIPHSU-UHFFFAOYSA-N 0 0 423.567 4.938 50 30 HJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3cccnc3)C2)cc1 ZINC000001070665 557169077 /nfs/dbraw/zinc/16/90/77/557169077.db2.gz YIPLQGRABSGGMO-IQGLISFBSA-N 0 0 422.488 4.856 50 30 HJEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)S2)cc1 ZINC000001096312 557178118 /nfs/dbraw/zinc/17/81/18/557178118.db2.gz MTWZONQXIZPGMO-UDWIEESQSA-N 0 0 401.447 4.718 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000001220200 557248218 /nfs/dbraw/zinc/24/82/18/557248218.db2.gz LELUTGJBJVPMBC-HSZRJFAPSA-N 0 0 405.494 4.935 50 30 HJEARN CCCCCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000002027562 557299720 /nfs/dbraw/zinc/29/97/20/557299720.db2.gz ZVWSITYHKBCOFK-UHFFFAOYSA-N 0 0 410.426 4.523 50 30 HJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000002055124 557302169 /nfs/dbraw/zinc/30/21/69/557302169.db2.gz BEXCYXRRTQOYLK-HXUWFJFHSA-N 0 0 417.933 4.524 50 30 HJEARN CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1 ZINC000002182089 557322896 /nfs/dbraw/zinc/32/28/96/557322896.db2.gz VARRERAPEJSWEL-UHFFFAOYSA-N 0 0 406.581 4.869 50 30 HJEARN S=C1N=NC(COc2ccccc2)N1N=Cc1cccc(OCc2ccccc2)c1 ZINC000002280479 557334021 /nfs/dbraw/zinc/33/40/21/557334021.db2.gz FFMMZDZZVPCGAE-BUVRLJJBSA-N 0 0 416.506 4.607 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 ZINC000002757835 557380352 /nfs/dbraw/zinc/38/03/52/557380352.db2.gz KZYNZVZYCWKKFS-CYFREDJKSA-N 0 0 417.505 4.707 50 30 HJEARN Cc1cccc(Nc2nc(N=NCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C ZINC000004044952 557507390 /nfs/dbraw/zinc/50/73/90/557507390.db2.gz DELCWIPAAXOYMV-PCLIKHOPSA-N 0 0 415.545 4.914 50 30 HJEARN Cc1cc(C=NNc2ccccc2)c2c(c1)C=C[C@@]1(Oc3ccccc3C(=O)N1C)O2 ZINC000004154922 557521062 /nfs/dbraw/zinc/52/10/62/557521062.db2.gz CFMDDWSPDKEUSB-HLHNIQGOSA-N 0 0 411.461 4.665 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004309702 557538755 /nfs/dbraw/zinc/53/87/55/557538755.db2.gz FUXOPWIEMIULTJ-GBXCKJPGSA-N 0 0 401.506 4.784 50 30 HJEARN COCCCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)S/C1=N\c1ccccc1 ZINC000004526117 557563816 /nfs/dbraw/zinc/56/38/16/557563816.db2.gz KNTHHYRRMGWBAL-IVTNFPRSSA-N 0 0 416.930 4.989 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000004572827 557568943 /nfs/dbraw/zinc/56/89/43/557568943.db2.gz ATCKTMGMHKHEEW-GOTYSUTNSA-N 0 0 415.946 4.937 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3cccc(F)c3)C12 ZINC000004575889 557569094 /nfs/dbraw/zinc/56/90/94/557569094.db2.gz JQGBPIJKLWSLES-HXUWFJFHSA-N 0 0 406.486 4.732 50 30 HJEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000004575900 557569392 /nfs/dbraw/zinc/56/93/92/557569392.db2.gz IBKWYWUZLLFSGS-NRFANRHFSA-N 0 0 418.522 4.601 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)n1 ZINC000004623855 557573738 /nfs/dbraw/zinc/57/37/38/557573738.db2.gz LFHWBLMULRERCC-FQEVSTJZSA-N 0 0 404.853 4.826 50 30 HJEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000004629631 557574438 /nfs/dbraw/zinc/57/44/38/557574438.db2.gz FLYDDJMRRSCMOJ-SFHVURJKSA-N 0 0 419.930 4.795 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004636534 557574882 /nfs/dbraw/zinc/57/48/82/557574882.db2.gz NLBRTFJUBIQFBV-QHCPKHFHSA-N 0 0 404.485 4.995 50 30 HJEARN CCC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc1 ZINC000004660125 557577472 /nfs/dbraw/zinc/57/74/72/557577472.db2.gz ZJZKPUVLIRSOFJ-RORPNGENSA-N 0 0 400.887 4.889 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(O)cc2)C1=O ZINC000004696117 557582366 /nfs/dbraw/zinc/58/23/66/557582366.db2.gz LGWDFPORNOKXND-YBEGLDIGSA-N 0 0 401.871 4.589 50 30 HJEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1Cl ZINC000004905405 557611781 /nfs/dbraw/zinc/61/17/81/557611781.db2.gz WELPGXOBXJJNAP-GOSISDBHSA-N 0 0 419.930 4.795 50 30 HJEARN COc1ccccc1CC(=N)NOC(=O)N1c2ccccc2Sc2ccccc21 ZINC000004958138 557617392 /nfs/dbraw/zinc/61/73/92/557617392.db2.gz RPVPVBNCBMASFL-UHFFFAOYSA-N 0 0 405.479 4.949 50 30 HJEARN C=CCc1cccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1O ZINC000005005281 557624535 /nfs/dbraw/zinc/62/45/35/557624535.db2.gz BMXUAOGMWQAFOZ-FSJBWODESA-N 0 0 403.463 4.797 50 30 HJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000005129037 557637585 /nfs/dbraw/zinc/63/75/85/557637585.db2.gz SYVAQYGZBKXDAY-QHCPKHFHSA-N 0 0 417.505 4.740 50 30 HJEARN CCN(CC)c1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 ZINC000005247170 557641676 /nfs/dbraw/zinc/64/16/76/557641676.db2.gz UEWFLXYGBYABAT-NLRVBDNBSA-N 0 0 411.509 4.678 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000005446402 557654224 /nfs/dbraw/zinc/65/42/24/557654224.db2.gz PJJAMBYKJPATFA-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000005578287 557662969 /nfs/dbraw/zinc/66/29/69/557662969.db2.gz ZPRCGQUAMROAFT-QHCPKHFHSA-N 0 0 413.473 4.516 50 30 HJEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000005595695 557663975 /nfs/dbraw/zinc/66/39/75/557663975.db2.gz MBMSLBHIEUKGQW-QFIPXVFZSA-N 0 0 417.436 4.613 50 30 HJEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005977346 557683232 /nfs/dbraw/zinc/68/32/32/557683232.db2.gz DVKYETOFKMNDRP-QGZVFWFLSA-N 0 0 409.555 4.816 50 30 HJEARN CSc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000005997455 557683754 /nfs/dbraw/zinc/68/37/54/557683754.db2.gz PEOJFVWQTHMENC-IBGZPJMESA-N 0 0 403.507 4.864 50 30 HJEARN Cc1ccc(C)c(NC(=NOCc2ccc(Cl)cc2Cl)c2nonc2N)c1 ZINC000003037635 557785551 /nfs/dbraw/zinc/78/55/51/557785551.db2.gz CNROURWGKSQAOF-UHFFFAOYSA-N 0 0 406.273 4.566 50 30 HJEARN CCCCCCCCCOc1ccc([C@]2(C)SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000008448099 557790394 /nfs/dbraw/zinc/79/03/94/557790394.db2.gz SYGWXJIYWCSQRQ-QFIPXVFZSA-N 0 0 419.591 4.991 50 30 HJEARN CCCCCCCCCOc1ccc([C@@]2(C)SC(NC(C)=O)=NN2C(C)=O)cc1 ZINC000008448097 557790431 /nfs/dbraw/zinc/79/04/31/557790431.db2.gz SYGWXJIYWCSQRQ-JOCHJYFZSA-N 0 0 419.591 4.991 50 30 HJEARN N=C(NOC(=O)c1sccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008618087 557797196 /nfs/dbraw/zinc/79/71/96/557797196.db2.gz COBMFGBAMPMYJG-UHFFFAOYSA-N 0 0 416.730 4.916 50 30 HJEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 ZINC000009482758 557844045 /nfs/dbraw/zinc/84/40/45/557844045.db2.gz SEDGBNNHRLPSFF-FQEVSTJZSA-N 0 0 404.510 4.946 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019830855 558291514 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30 HJEARN O=c1[nH]c2ccccc2c2c1[C@@H](c1ccccc1)N=C(Nc1nc3ccccc3s1)N2 ZINC000013839588 558597164 /nfs/dbraw/zinc/59/71/64/558597164.db2.gz YGAWFMAXGATHFG-HXUWFJFHSA-N 0 0 423.501 4.930 50 30 HJEARN COCc1cc(C)nc(N=NCc2ccccc2OCc2ccc(F)cc2)c1C#N ZINC000004549690 558673620 /nfs/dbraw/zinc/67/36/20/558673620.db2.gz IZWODZOIEQGOES-LGJNPRDNSA-N 0 0 404.445 4.572 50 30 HJEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003099864 558748696 /nfs/dbraw/zinc/74/86/96/558748696.db2.gz HSKBOZZSLFIFLS-NRFANRHFSA-N 0 0 412.961 4.957 50 30 HJEARN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000015946006 558763441 /nfs/dbraw/zinc/76/34/41/558763441.db2.gz GLKFIAMUQWGEJG-QHQVFXOCSA-N 0 0 409.536 4.883 50 30 HJEARN C/C(=N\OC(=O)c1cnn2c1nc(-c1ccc(C)cc1)cc2C(F)F)c1ccncc1 ZINC000017092646 558821073 /nfs/dbraw/zinc/82/10/73/558821073.db2.gz LMKXASRJMWRWJH-CCVNUDIWSA-N 0 0 421.407 4.618 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000018168870 558832587 /nfs/dbraw/zinc/83/25/87/558832587.db2.gz AHANCLHWMZCOAM-NRFANRHFSA-N 0 0 407.901 4.650 50 30 HJEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)C[C@@H](c3cccc(C)c3)CC1=N2 ZINC000018222439 558834076 /nfs/dbraw/zinc/83/40/76/558834076.db2.gz UOKMLRRJXCYBRS-NYHFZMIOSA-N 0 0 406.436 4.589 50 30 HJEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)c1 ZINC000033027128 558848749 /nfs/dbraw/zinc/84/87/49/558848749.db2.gz MERWIMDUZOXLSR-IRXDYDNUSA-N 0 0 407.470 4.616 50 30 HJEARN Cc1ccccc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O ZINC000013681444 558854657 /nfs/dbraw/zinc/85/46/57/558854657.db2.gz OMRNMWMWKUQQBY-QRVIBDJDSA-N 0 0 400.430 4.733 50 30 HJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2)c1 ZINC000013682134 558854686 /nfs/dbraw/zinc/85/46/86/558854686.db2.gz NBANYEMMNOJSAS-WAIKUNEKSA-N 0 0 416.477 4.958 50 30 HJEARN CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(Cl)c1 ZINC000004653968 558869290 /nfs/dbraw/zinc/86/92/90/558869290.db2.gz UBBYNBQXHGFSKE-YUCJCZDXSA-N 0 0 408.310 4.584 50 30 HJEARN CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)CC)ccc1O ZINC000004663329 558875071 /nfs/dbraw/zinc/87/50/71/558875071.db2.gz CQFDKDOUVRMURT-DEOSSOPVSA-N 0 0 406.482 4.708 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccccc2Cl)C1=O ZINC000004663520 558875873 /nfs/dbraw/zinc/87/58/73/558875873.db2.gz KDYMPTICDCFPEI-SFQUDFHCSA-N 0 0 415.898 4.892 50 30 HJEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c1OC ZINC000004684664 558895103 /nfs/dbraw/zinc/89/51/03/558895103.db2.gz AEORRRQSUVZPOQ-NRFANRHFSA-N 0 0 403.482 4.712 50 30 HJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c(OC)c1 ZINC000004684667 558895283 /nfs/dbraw/zinc/89/52/83/558895283.db2.gz VKZCHXPDPJZMFI-JOCHJYFZSA-N 0 0 403.482 4.712 50 30 HJEARN COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000071773473 558911270 /nfs/dbraw/zinc/91/12/70/558911270.db2.gz VMMZAMVBGQWOHT-UTLPMFLDSA-N 0 0 424.493 4.612 50 30 biogenic,in-vitro HJEARN CCOC(=O)C1C/C(=C\c2cccc(OC)c2)C(=O)/C(=C\c2cccc(OC)c2)C1 ZINC000058328612 558919950 /nfs/dbraw/zinc/91/99/50/558919950.db2.gz CXEJRACERIZRSJ-UHWBUFEVSA-N 0 0 406.478 4.713 50 30 HJEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C\C(=O)OCc1ccc(C#N)cc1F ZINC000098002157 559016409 /nfs/dbraw/zinc/01/64/09/559016409.db2.gz RQMJGMGEUQTKSY-KHPPLWFESA-N 0 0 403.457 4.624 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1OC ZINC000004736521 559036433 /nfs/dbraw/zinc/03/64/33/559036433.db2.gz HZOXWUUNSPTHHN-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN CCOc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 ZINC000004740381 559043324 /nfs/dbraw/zinc/04/33/24/559043324.db2.gz CZLDHTOXTGDBIO-AAXIQULDSA-N 0 0 406.482 4.610 50 30 HJEARN COc1cccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000095326469 559079580 /nfs/dbraw/zinc/07/95/80/559079580.db2.gz QTZMNSISWYXAKW-FQEVSTJZSA-N 0 0 415.493 4.787 50 30 HJEARN CC(C)(C)c1cc(NC(=O)CCCOc2ccccc2)n(-c2ccc(C#N)cc2)n1 ZINC000023307628 559110169 /nfs/dbraw/zinc/11/01/69/559110169.db2.gz QQBYXPOWJBMXKZ-UHFFFAOYSA-N 0 0 402.498 4.839 50 30 HJEARN Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000003112624 559127239 /nfs/dbraw/zinc/12/72/39/559127239.db2.gz BIJLNNAZKDTPLV-HYARGMPZSA-N 0 0 410.451 4.730 50 30 HJEARN O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3cc(Br)ccc3O)[C@H]12 ZINC000100083748 559129721 /nfs/dbraw/zinc/12/97/21/559129721.db2.gz SIIVMINAGCLFJQ-QUCCMNQESA-N 0 0 422.278 4.561 50 30 HJEARN N#Cc1cccc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023326358 559154079 /nfs/dbraw/zinc/15/40/79/559154079.db2.gz SNRXWPVVDZOWBJ-XMMPIXPASA-N 0 0 415.924 4.759 50 30 HJEARN C[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000014187727 559155450 /nfs/dbraw/zinc/15/54/50/559155450.db2.gz FWKHJYVYPVAWJK-XMMPIXPASA-N 0 0 415.880 4.846 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/C1CCCCCC1 ZINC000103459125 559155909 /nfs/dbraw/zinc/15/59/09/559155909.db2.gz MUYBGPCDLISENX-LRWZUSMTSA-N 0 0 407.967 4.711 50 30 HJEARN CCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc32)C[C@@H](c2ccccc2)CC1=O ZINC000100139586 559163288 /nfs/dbraw/zinc/16/32/88/559163288.db2.gz UJNPQBGKOFDCAO-LJQANCHMSA-N 0 0 400.522 4.988 50 30 HJEARN CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)CCCC1=O ZINC000100140135 559163781 /nfs/dbraw/zinc/16/37/81/559163781.db2.gz XILPRFRFFAFPNF-UHFFFAOYSA-N 0 0 422.447 4.883 50 30 HJEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004864843 559193671 /nfs/dbraw/zinc/19/36/71/559193671.db2.gz LHZPOTGPZARUKF-QHCPKHFHSA-N 0 0 416.521 4.938 50 30 HJEARN CCCC[C@@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000004909252 559201338 /nfs/dbraw/zinc/20/13/38/559201338.db2.gz BPHVHZOEVDJPMK-HHKSSKBBSA-N 0 0 413.518 4.859 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(CC)cc2)CC1=O ZINC000004910659 559202387 /nfs/dbraw/zinc/20/23/87/559202387.db2.gz VGQPXZYUACZGQZ-OAQYLSRUSA-N 0 0 417.553 4.960 50 30 HJEARN CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2)C1=O ZINC000004910982 559202584 /nfs/dbraw/zinc/20/25/84/559202584.db2.gz IYSWZQWBFPRQDG-AANLGRHESA-N 0 0 416.344 4.693 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1c(F)cccc1Cl ZINC000004919147 559204718 /nfs/dbraw/zinc/20/47/18/559204718.db2.gz NFKAVPSFGLTERN-HRAATJIYSA-N 0 0 402.849 4.807 50 30 HJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O ZINC000004955622 559216599 /nfs/dbraw/zinc/21/65/99/559216599.db2.gz GMNZPMRJYSEVAV-JWIAKYGYSA-N 0 0 408.571 4.777 50 30 HJEARN Cc1nn(C(C)(C)C)c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000004980063 559222852 /nfs/dbraw/zinc/22/28/52/559222852.db2.gz QLPJQQZUJDZTOY-HXUWFJFHSA-N 0 0 407.514 4.876 50 30 HJEARN CCC[C@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000005120445 559247726 /nfs/dbraw/zinc/24/77/26/559247726.db2.gz OGAWVTFXORJNEL-ONRUDAJHSA-N 0 0 409.555 4.946 50 30 HJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(Cl)cc3)nc(Nc3ccccc3)n2)n1 ZINC000005127612 559248786 /nfs/dbraw/zinc/24/87/86/559248786.db2.gz UVLSJPWKEYKEBG-YDZHTSKRSA-N 0 0 418.892 4.517 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1-c1ccccc1OC ZINC000005131349 559249809 /nfs/dbraw/zinc/24/98/09/559249809.db2.gz VYAZWIYRDQABJO-UHFFFAOYSA-N 0 0 419.550 4.994 50 30 HJEARN CCOC(=O)C(=NNc1ccccc1Cl)c1cnc(Nc2ccccc2)s1 ZINC000252617891 559278488 /nfs/dbraw/zinc/27/84/88/559278488.db2.gz LAPGZWGSSXCKJL-UHFFFAOYSA-N 0 0 400.891 4.919 50 30 HJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O ZINC000005186089 559290737 /nfs/dbraw/zinc/29/07/37/559290737.db2.gz SUYBRQUTYMOHOM-ZDLGFXPLSA-N 0 0 404.821 4.816 50 30 HJEARN CCS(=O)(=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000005249581 560549189 /nfs/dbraw/zinc/54/91/89/560549189.db2.gz NIPRYOZJQUDXFI-UHFFFAOYSA-N 0 0 408.548 4.814 50 30 HJEARN COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000005265384 560553520 /nfs/dbraw/zinc/55/35/20/560553520.db2.gz OMFUMXICTBMKLI-UHFFFAOYSA-N 0 0 414.490 4.727 50 30 HJEARN COCc1cc(C)nc(N=NCc2ccc(OCc3cccc(F)c3)cc2)c1C#N ZINC000005426987 560585685 /nfs/dbraw/zinc/58/56/85/560585685.db2.gz WGACHHDVMOFLTL-LGJNPRDNSA-N 0 0 404.445 4.572 50 30 HJEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2C)cc1OC ZINC000005485352 560597104 /nfs/dbraw/zinc/59/71/04/560597104.db2.gz ADMAXUBGHCJNKM-HNNXBMFYSA-N 0 0 420.509 4.808 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1 ZINC000005517297 560604595 /nfs/dbraw/zinc/60/45/95/560604595.db2.gz FSTWDKBRNBVRNM-INIZCTEOSA-N 0 0 405.679 4.613 50 30 HJEARN CC[C@@H](C)CCCNc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1 ZINC000005560215 560611459 /nfs/dbraw/zinc/61/14/59/560611459.db2.gz OLDIKAXUHAIWAL-MRXNPFEDSA-N 0 0 417.604 4.815 50 30 HJEARN COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc(Cl)c1OC(C)C ZINC000006623594 560632125 /nfs/dbraw/zinc/63/21/25/560632125.db2.gz ZGZWDYZAQNUBPG-RUDMXATFSA-N 0 0 415.917 4.869 50 30 HJEARN COc1cc(C#N)ccc1OCC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 ZINC000005629611 560634892 /nfs/dbraw/zinc/63/48/92/560634892.db2.gz ZREWSRUKZDYLTM-UHFFFAOYSA-N 0 0 420.509 4.536 50 30 HJEARN Cc1ccc(C/N=C/c2c(=O)n3cc(C)ccc3nc2NCc2ccc(C)cc2)cc1 ZINC000018081794 560774903 /nfs/dbraw/zinc/77/49/03/560774903.db2.gz KTZILIGWXXHNJW-JVWAILMASA-N 0 0 410.521 4.851 50 30 HJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2)cc1 ZINC000018284296 560786392 /nfs/dbraw/zinc/78/63/92/560786392.db2.gz NKOSMOJEHMAVRQ-QFIPXVFZSA-N 0 0 415.445 4.623 50 30 HJEARN COc1ccc(C(=O)C=CNc2ccc([N+](=O)[O-])cc2Br)c(OC)c1 ZINC000102495080 560812277 /nfs/dbraw/zinc/81/22/77/560812277.db2.gz CZPSRWFQACQXAU-CFTGRKOKSA-N 0 0 407.220 4.676 50 30 HJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000102606879 560817905 /nfs/dbraw/zinc/81/79/05/560817905.db2.gz KOFPEQHBFGFIHS-LFVOPCPISA-N 0 0 411.816 4.694 50 30 HJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102608605 560818835 /nfs/dbraw/zinc/81/88/35/560818835.db2.gz ICBSKCNALVZTPU-MOBKVPTQSA-N 0 0 416.452 4.518 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102723867 560821618 /nfs/dbraw/zinc/82/16/18/560821618.db2.gz IXBTVVYFIXFCKZ-JBCNATCCSA-N 0 0 416.477 4.907 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102798395 560828072 /nfs/dbraw/zinc/82/80/72/560828072.db2.gz CROXJJDUUVVOPP-JBCNATCCSA-N 0 0 405.400 4.900 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000102801505 560828646 /nfs/dbraw/zinc/82/86/46/560828646.db2.gz IJZSJTMMSZJESY-HOGKFDNTSA-N 0 0 406.526 4.755 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102873022 560830337 /nfs/dbraw/zinc/83/03/37/560830337.db2.gz QXBYQHKCNHYPFC-LFVOPCPISA-N 0 0 419.506 4.596 50 30 HJEARN O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1/N=C/c1ccccc1 ZINC000103613835 560843305 /nfs/dbraw/zinc/84/33/05/560843305.db2.gz ZBMBLUNPUQBZHZ-VNQZBHQGSA-N 0 0 412.518 4.597 50 30 HJEARN CCCCCCCCNC(=O)CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1C ZINC000103643735 560844011 /nfs/dbraw/zinc/84/40/11/560844011.db2.gz QEEPRIUEGQGGGE-JXAWBTAJSA-N 0 0 421.994 4.719 50 30 HJEARN COc1ccc([C@H]2C3=C(NC4=C2C(=O)CCC4)c2ccccc2C3=O)c(OC)c1OC ZINC000104123071 560848429 /nfs/dbraw/zinc/84/84/29/560848429.db2.gz NKINMAASYAVAKC-LJQANCHMSA-N 0 0 417.461 4.854 50 30 HJEARN O=C1c2ccccc2CCC1=CNc1ccccc1NS(=O)(=O)Cc1ccccc1 ZINC000104218633 560849444 /nfs/dbraw/zinc/84/94/44/560849444.db2.gz HFIYVCPREJCQRG-SILNSSARSA-N 0 0 418.518 4.753 50 30 HJEARN CCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000005738726 560861788 /nfs/dbraw/zinc/86/17/88/560861788.db2.gz XLXBEMZMGRFILZ-HTIXJGPSSA-N 0 0 410.499 4.537 50 30 HJEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)c1 ZINC000046125384 568428518 /nfs/dbraw/zinc/42/85/18/568428518.db2.gz ZPQPCFBUEHHHAC-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046126204 568428645 /nfs/dbraw/zinc/42/86/45/568428645.db2.gz JIKRNXVKRWMHFN-UHFFFAOYSA-N 0 0 422.916 4.704 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Br)cc2)cc1 ZINC000046127258 568428826 /nfs/dbraw/zinc/42/88/26/568428826.db2.gz SPIDCDFRMCPRNH-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@@H]2OCC[C@@H]21 ZINC000014944457 568456751 /nfs/dbraw/zinc/45/67/51/568456751.db2.gz IYHJIZMFIDTGES-YTQUADARSA-N 0 0 416.262 4.581 50 30 HJEARN N#Cc1cccc(C(=O)N[C@H](c2ccccc2)c2ccc3[nH]c(C(F)(F)F)nc3c2)c1 ZINC000024716054 568457519 /nfs/dbraw/zinc/45/75/19/568457519.db2.gz OINVWVLEAKCMCD-HXUWFJFHSA-N 0 0 420.394 4.973 50 30 HJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OCC)cc1 ZINC000100208254 568505508 /nfs/dbraw/zinc/50/55/08/568505508.db2.gz IRUGOUDHVMLJNE-JWGURIENSA-N 0 0 419.477 4.527 50 30 HJEARN COc1cc(C=NNc2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000220975769 568509293 /nfs/dbraw/zinc/50/92/93/568509293.db2.gz ROMIAGJOYOQEJU-HYARGMPZSA-N 0 0 416.886 4.562 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000023549939 568509751 /nfs/dbraw/zinc/50/97/51/568509751.db2.gz JRLINOGOXNKQSV-LDADJPATSA-N 0 0 412.492 4.561 50 30 HJEARN N#CCCSc1ccccc1NC(=O)c1ccc(CNC(=O)c2cccs2)cc1 ZINC000095953561 568668281 /nfs/dbraw/zinc/66/82/81/568668281.db2.gz MNSODRKOAKRHRW-UHFFFAOYSA-N 0 0 421.547 4.936 50 30 HJEARN COc1cc(C#N)cc(Cl)c1OC(=O)/C=C\c1cc(Cl)c2c(c1)OCCCO2 ZINC000096124633 568701132 /nfs/dbraw/zinc/70/11/32/568701132.db2.gz KEJSBVMLFMXHOD-ARJAWSKDSA-N 0 0 420.248 4.654 50 30 HJEARN Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3n2)cc1 ZINC000000848695 568711085 /nfs/dbraw/zinc/71/10/85/568711085.db2.gz APUMHVNOCFSMPO-UHFFFAOYSA-N 0 0 421.382 4.848 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 ZINC000005800532 568735625 /nfs/dbraw/zinc/73/56/25/568735625.db2.gz DMWNBZWRWIQUGQ-QFIPXVFZSA-N 0 0 410.429 4.919 50 30 HJEARN COc1cc(/C=C\C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC#N ZINC000096402984 568750452 /nfs/dbraw/zinc/75/04/52/568750452.db2.gz URZIRRKSWJNJCA-CLTKARDFSA-N 0 0 410.779 4.922 50 30 HJEARN N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1SCC(N)=O ZINC000000992594 568759802 /nfs/dbraw/zinc/75/98/02/568759802.db2.gz BEDCZEZUZPVIKZ-UHFFFAOYSA-N 0 0 424.323 4.627 50 30 HJEARN N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1 ZINC000096592637 568763357 /nfs/dbraw/zinc/76/33/57/568763357.db2.gz SIKXOLDWAUYIRC-CXSMSNRLSA-N 0 0 404.469 4.801 50 30 HJEARN COc1ccc(C(=O)CSc2nc(C(F)(F)F)cc(C(F)(F)F)c2C#N)cc1 ZINC000001126031 568770402 /nfs/dbraw/zinc/77/04/02/568770402.db2.gz YHPDKHVWNNNPEO-UHFFFAOYSA-N 0 0 420.334 4.974 50 30 HJEARN N#Cc1cc(Sc2nc3ccccc3s2)c(-n2nnc3ccccc32)cc1C#N ZINC000001114886 568770686 /nfs/dbraw/zinc/77/06/86/568770686.db2.gz AAFVVFSNAZWOSB-UHFFFAOYSA-N 0 0 410.487 4.925 50 30 HJEARN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000002492607 568776043 /nfs/dbraw/zinc/77/60/43/568776043.db2.gz ASNAYTXFHYEQRE-DJUDNFEDSA-N 0 0 417.893 4.625 50 30 HJEARN C=CCOc1cccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 ZINC000002502564 568777262 /nfs/dbraw/zinc/77/72/62/568777262.db2.gz MOADIYIJDKOEPI-QHCPKHFHSA-N 0 0 406.507 4.567 50 30 HJEARN Cc1c2ccccc2oc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002618464 568786249 /nfs/dbraw/zinc/78/62/49/568786249.db2.gz IDXGYHGJVWBGGV-UHFFFAOYSA-N 0 0 408.479 4.739 50 30 HJEARN Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C ZINC000002639504 568793113 /nfs/dbraw/zinc/79/31/13/568793113.db2.gz VCMYFWNNLGIDRX-UHFFFAOYSA-N 0 0 408.420 4.826 50 30 HJEARN COc1ccc(N(Cc2ccccc2C#N)S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000002646131 568794926 /nfs/dbraw/zinc/79/49/26/568794926.db2.gz JYVKSUNEPOIVNR-UHFFFAOYSA-N 0 0 406.507 4.579 50 30 HJEARN Cc1ccccc1-n1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O ZINC000002660912 568799170 /nfs/dbraw/zinc/79/91/70/568799170.db2.gz FHPLVWGMHRHZPY-UHFFFAOYSA-N 0 0 414.446 4.625 50 30 HJEARN CCCCc1ccc(/N=C2\NC(=O)[C@H](Cc3ccc(C(=O)OCC)cc3)S2)cc1 ZINC000002669338 568800405 /nfs/dbraw/zinc/80/04/05/568800405.db2.gz MAAPDDKVJSKJDN-FQEVSTJZSA-N 0 0 410.539 4.668 50 30 HJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2c(C)cccc2Cl)o1 ZINC000002792672 568810218 /nfs/dbraw/zinc/81/02/18/568810218.db2.gz QJODQOZHBFEGNV-ODCIPOBUSA-N 0 0 412.849 4.954 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000005883756 568828115 /nfs/dbraw/zinc/82/81/15/568828115.db2.gz QRZDQBIKHRKLJN-LJQANCHMSA-N 0 0 404.491 4.851 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc1OC ZINC000005908603 568829204 /nfs/dbraw/zinc/82/92/04/568829204.db2.gz RQEBZVNYVLAPOB-UUYOSTAYSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)cc2)C1=O ZINC000002082690 568844408 /nfs/dbraw/zinc/84/44/08/568844408.db2.gz FCCFVZOJKZKLNB-GZTJUZNOSA-N 0 0 415.898 4.892 50 30 HJEARN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1 ZINC000230226086 568855879 /nfs/dbraw/zinc/85/58/79/568855879.db2.gz SIKXOLDWAUYIRC-UCDDGIFISA-N 0 0 404.469 4.801 50 30 HJEARN NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1c1cccc(C(F)(F)F)c1 ZINC000012585240 568865969 /nfs/dbraw/zinc/86/59/69/568865969.db2.gz XHMUEHOEZVBBKM-UHFFFAOYSA-N 0 0 419.403 4.685 50 30 HJEARN C#CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(N(CC)CC)cc1 ZINC000003772584 568868194 /nfs/dbraw/zinc/86/81/94/568868194.db2.gz LMGYMTBEVLGAEV-UHFFFAOYSA-N 0 0 404.510 4.974 50 30 HJEARN CC(C)C(=O)Nc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000012606678 568871214 /nfs/dbraw/zinc/87/12/14/568871214.db2.gz JWFSWUYQISVWQK-OAHLLOKOSA-N 0 0 424.570 4.922 50 30 HJEARN Cc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1C ZINC000057999385 568873633 /nfs/dbraw/zinc/87/36/33/568873633.db2.gz MATGCBPXGHDKRM-QAYQYMSWSA-N 0 0 415.946 4.855 50 30 HJEARN CN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(Cl)cc1Cl ZINC000003385118 568893189 /nfs/dbraw/zinc/89/31/89/568893189.db2.gz XILLUIFWTNQXDA-UHFFFAOYSA-N 0 0 408.354 4.876 50 30 HJEARN CCCCn1nc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2ccccc2c1=O ZINC000003412209 568898288 /nfs/dbraw/zinc/89/82/88/568898288.db2.gz CCHZZWRZMBTNEH-AWEZNQCLSA-N 0 0 420.538 4.507 50 30 HJEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O ZINC000003449258 568905098 /nfs/dbraw/zinc/90/50/98/568905098.db2.gz UKVBRFDUFOTCHF-IBGZPJMESA-N 0 0 414.333 4.603 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4ccccc4n3)s2)cc1 ZINC000003450454 568905515 /nfs/dbraw/zinc/90/55/15/568905515.db2.gz OMQVRNFUTAGITQ-UHFFFAOYSA-N 0 0 403.492 4.503 50 30 HJEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000003633716 568921525 /nfs/dbraw/zinc/92/15/25/568921525.db2.gz FUKFTDNLTDZTJV-VWLOTQADSA-N 0 0 414.461 4.842 50 30 HJEARN COCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n21 ZINC000004170456 568948365 /nfs/dbraw/zinc/94/83/65/568948365.db2.gz PSGOBVFTVIWGDV-UHFFFAOYSA-N 0 0 404.901 4.970 50 30 HJEARN COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004279059 568958396 /nfs/dbraw/zinc/95/83/96/568958396.db2.gz BXRHEALKBSHTBT-PKNBQFBNSA-N 0 0 409.419 4.780 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)cc1 ZINC000004279836 568958567 /nfs/dbraw/zinc/95/85/67/568958567.db2.gz MSHWNOFTXAWJML-FQEVSTJZSA-N 0 0 406.873 4.629 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccco1 ZINC000005047223 568964848 /nfs/dbraw/zinc/96/48/48/568964848.db2.gz ADODSDHDZIWRMX-UHFFFAOYSA-N 0 0 402.907 4.725 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1OC ZINC000005501502 568965419 /nfs/dbraw/zinc/96/54/19/568965419.db2.gz MYBNYXRBGAHDQR-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C#CCn1c2ccc(C)cc2sc1=NC(=O)Nc1cc(C(F)(F)F)ccc1OC ZINC000103811190 568968828 /nfs/dbraw/zinc/96/88/28/568968828.db2.gz PDMDPKNMFVNQSV-PLRJNAJWSA-N 0 0 419.428 4.805 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2ccccc2c1=O ZINC000008282336 568987433 /nfs/dbraw/zinc/98/74/33/568987433.db2.gz LLEHJVJVLJPVND-UHFFFAOYSA-N 0 0 413.930 4.584 50 30 HJEARN CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000026055122 569004267 /nfs/dbraw/zinc/00/42/67/569004267.db2.gz YEEJIYWOHMFOPF-UHFFFAOYSA-N 0 0 402.475 4.710 50 30 HJEARN C=CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OCC ZINC000015011158 569004285 /nfs/dbraw/zinc/00/42/85/569004285.db2.gz YLBMGCRGUCMRMJ-ZHZULCJRSA-N 0 0 411.479 4.900 50 30 HJEARN C=C(C)CN(CC)C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 ZINC000015070640 569004484 /nfs/dbraw/zinc/00/44/84/569004484.db2.gz BXIYNFFMXBTMPT-UHFFFAOYSA-N 0 0 421.570 4.923 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000002221045 569007094 /nfs/dbraw/zinc/00/70/94/569007094.db2.gz PUVPFAPGCMJRQN-UHFFFAOYSA-N 0 0 404.948 4.501 50 30 HJEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(Br)c1 ZINC000002362452 569007191 /nfs/dbraw/zinc/00/71/91/569007191.db2.gz DMBSKHHXHMEYIE-UHFFFAOYSA-N 0 0 414.328 4.869 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccc(Cl)c1 ZINC000002446273 569007431 /nfs/dbraw/zinc/00/74/31/569007431.db2.gz JRNCWHSJCGUDJH-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257347033 569013403 /nfs/dbraw/zinc/01/34/03/569013403.db2.gz NVZIONCOHRROKP-AUTLNAQFSA-N 0 0 402.575 4.689 50 30 HJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)c(Cl)c1 ZINC000019912216 569018644 /nfs/dbraw/zinc/01/86/44/569018644.db2.gz JJDYWJICNUHZES-UHFFFAOYSA-N 0 0 422.308 4.687 50 30 HJEARN C=CCOc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020161130 569018703 /nfs/dbraw/zinc/01/87/03/569018703.db2.gz QBOQNNPTJRKZAO-UHFFFAOYSA-N 0 0 412.533 4.799 50 30 HJEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1C[C@@H]1CCCO1 ZINC000006314942 569040186 /nfs/dbraw/zinc/04/01/86/569040186.db2.gz CXVIIFYRAZNCKC-SFHVURJKSA-N 0 0 422.554 4.522 50 30 HJEARN C[C@H](C(=O)c1ccc(-c2ccccc2F)cc1)N1CCN(c2ccc(C#N)cc2)CC1 ZINC000035590096 569045294 /nfs/dbraw/zinc/04/52/94/569045294.db2.gz FSNKZASDKGYVEA-LJQANCHMSA-N 0 0 413.496 4.758 50 30 HJEARN C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000257356744 569059165 /nfs/dbraw/zinc/05/91/65/569059165.db2.gz KANGXSZHHWDHIV-CRXMSFIOSA-N 0 0 400.559 4.757 50 30 HJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000064473632 569063788 /nfs/dbraw/zinc/06/37/88/569063788.db2.gz HSKBODWIFASCPP-UHFFFAOYSA-N 0 0 420.900 4.624 50 30 HJEARN Cc1cc(Cl)ccc1NC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000064473545 569063795 /nfs/dbraw/zinc/06/37/95/569063795.db2.gz MRBURHIELMPXAC-UHFFFAOYSA-N 0 0 404.901 4.923 50 30 HJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000064473729 569063829 /nfs/dbraw/zinc/06/38/29/569063829.db2.gz HTNQPJKQCVQPGH-UHFFFAOYSA-N 0 0 414.484 4.589 50 30 HJEARN Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc1 ZINC000064473805 569063893 /nfs/dbraw/zinc/06/38/93/569063893.db2.gz BWPZCSHPSDIANP-UHFFFAOYSA-N 0 0 404.901 4.923 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C1CCCCC1 ZINC000006582569 569067936 /nfs/dbraw/zinc/06/79/36/569067936.db2.gz ZXBQXFACEBVZAE-UHFFFAOYSA-N 0 0 420.966 4.905 50 30 HJEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n(CC(C)C)c1C ZINC000006589119 569068060 /nfs/dbraw/zinc/06/80/60/569068060.db2.gz PRGZFPJTMQXFCW-UHFFFAOYSA-N 0 0 402.589 4.699 50 30 HJEARN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 ZINC000006589529 569068095 /nfs/dbraw/zinc/06/80/95/569068095.db2.gz OISUSPBSPDFAIT-NHCUHLMSSA-N 0 0 422.529 4.799 50 30 HJEARN FC1(F)C(F)(F)[C@]2(F)[C@@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000097972141 569069205 /nfs/dbraw/zinc/06/92/05/569069205.db2.gz NLQOEOVORMKOIY-JCYAYHJZSA-N 0 0 412.067 4.877 50 30 HJEARN Cc1ccc([C@H]2CC(=O)N(Cc3ccccc3C#N)C(C)=C2C(=O)OC(C)C)cc1 ZINC000006705219 569094890 /nfs/dbraw/zinc/09/48/90/569094890.db2.gz SSCWSVROMHNLON-JOCHJYFZSA-N 0 0 402.494 4.608 50 30 HJEARN C=CCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)C[C@@H]1c1cccc(F)c1 ZINC000006705990 569095129 /nfs/dbraw/zinc/09/51/29/569095129.db2.gz SDBATYDSZJHXQU-HXUWFJFHSA-N 0 0 415.411 4.623 50 30 HJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1 ZINC000006728428 569102227 /nfs/dbraw/zinc/10/22/27/569102227.db2.gz NQKPCODMCRXFKN-HXUWFJFHSA-N 0 0 413.901 4.973 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000006786732 569121846 /nfs/dbraw/zinc/12/18/46/569121846.db2.gz WZKPPCKKRPHCTN-HSZRJFAPSA-N 0 0 413.473 4.516 50 30 HJEARN Cc1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1C1CCCCC1 ZINC000006839406 569150297 /nfs/dbraw/zinc/15/02/97/569150297.db2.gz RFTRVVCKOGMBFA-UHFFFAOYSA-N 0 0 411.575 4.748 50 30 HJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000065034316 569158064 /nfs/dbraw/zinc/15/80/64/569158064.db2.gz PCBBGSQWEDFRMU-UHFFFAOYSA-N 0 0 424.426 4.980 50 30 HJEARN C=CCOc1cccc(NC(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)c1 ZINC000170609699 569245048 /nfs/dbraw/zinc/24/50/48/569245048.db2.gz KJSRXWRIOPLHHP-OALUTQOASA-N 0 0 407.297 4.680 50 30 HJEARN Cc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000017082518 569273185 /nfs/dbraw/zinc/27/31/85/569273185.db2.gz HZPPGUIBNHSKSJ-NRFANRHFSA-N 0 0 402.523 4.901 50 30 HJEARN C=CCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000002129820 569286425 /nfs/dbraw/zinc/28/64/25/569286425.db2.gz FNGMFYFFMXXCII-HEAKDJBOSA-N 0 0 418.537 4.596 50 30 biogenic HJEARN C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C ZINC000002544636 569288457 /nfs/dbraw/zinc/28/84/57/569288457.db2.gz QHXGETZDHJJODB-UHFFFAOYSA-N 0 0 421.570 4.732 50 30 HJEARN N#Cc1ccc(Cc2cnc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3)s2)cc1 ZINC000097403351 569288914 /nfs/dbraw/zinc/28/89/14/569288914.db2.gz UZOAKOSJABDOLA-UHFFFAOYSA-N 0 0 419.897 4.697 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252590535 569295003 /nfs/dbraw/zinc/29/50/03/569295003.db2.gz ATCKTMGMHKHEEW-GOSISDBHSA-N 0 0 415.946 4.937 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1cccc(Cl)c1Cl ZINC000252590821 569295529 /nfs/dbraw/zinc/29/55/29/569295529.db2.gz AVKLHPPQKVUGCF-OAHLLOKOSA-N 0 0 422.337 4.974 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1cc(Cl)ccc1C ZINC000252591405 569295634 /nfs/dbraw/zinc/29/56/34/569295634.db2.gz BBFIEANMAPLZGO-SFHVURJKSA-N 0 0 413.930 4.795 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000252597040 569296546 /nfs/dbraw/zinc/29/65/46/569296546.db2.gz CODAEGVGPPXDIA-GVFZAWILSA-N 0 0 424.522 4.886 50 30 HJEARN CCOC(=O)c1c2c(sc1-n1cccc1)C(=NOC(=O)c1ccccc1)CCC2 ZINC000252601985 569296984 /nfs/dbraw/zinc/29/69/84/569296984.db2.gz FFEANUWJIKBYHE-UHFFFAOYSA-N 0 0 408.479 4.613 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)SC1=Nc1ccccc1C ZINC000252609819 569298175 /nfs/dbraw/zinc/29/81/75/569298175.db2.gz HVMCJDQTARNRPF-FQEVSTJZSA-N 0 0 423.538 4.540 50 30 HJEARN CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1N=C(SC)N1CCOCC1 ZINC000252618099 569302415 /nfs/dbraw/zinc/30/24/15/569302415.db2.gz LDSYEQQDJXQANS-UHFFFAOYSA-N 0 0 424.975 4.928 50 30 HJEARN Cc1cc(Br)c(O)c(C=Nc2ccccc2I)c1 ZINC000252622131 569307888 /nfs/dbraw/zinc/30/78/88/569307888.db2.gz NPMWBRUEMLLDON-UHFFFAOYSA-N 0 0 416.056 4.818 50 30 HJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000002214834 569309755 /nfs/dbraw/zinc/30/97/55/569309755.db2.gz SXSJXLFFYKMJGX-YUCJCZDXSA-N 0 0 408.310 4.584 50 30 HJEARN C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000007814537 569312538 /nfs/dbraw/zinc/31/25/38/569312538.db2.gz UEHAUUQPBPEGJQ-VIFPVBQESA-N 0 0 404.845 4.564 50 30 HJEARN Oc1ccccc1CN=Nc1nc(-c2cccnc2)nc2sc3c(c21)CCCC3 ZINC000252644085 569318916 /nfs/dbraw/zinc/31/89/16/569318916.db2.gz ZYVINWMAQBNZQE-UHFFFAOYSA-N 0 0 401.495 4.784 50 30 HJEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c1=O ZINC000002301856 569372236 /nfs/dbraw/zinc/37/22/36/569372236.db2.gz XCIVUJSISBSFQP-UHFFFAOYSA-N 0 0 415.884 4.685 50 30 HJEARN C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000002346065 569379066 /nfs/dbraw/zinc/37/90/66/569379066.db2.gz YETATIJURIOYPG-IMNWSJMHSA-N 0 0 418.478 4.602 50 30 HJEARN CCc1nn(-c2cc(Oc3cc(C)cc(C(C)C)c3)nc(SC)n2)c(N)c1C#N ZINC000000632492 569383778 /nfs/dbraw/zinc/38/37/78/569383778.db2.gz PHUURERRUGESRD-UHFFFAOYSA-N 0 0 408.531 4.625 50 30 HJEARN N#Cc1c(SCC(=O)OCc2ccccc2)nc2c(c1-c1ccccc1)CCC2 ZINC000002361458 569387150 /nfs/dbraw/zinc/38/71/50/569387150.db2.gz MMIUSJCASAFAHO-UHFFFAOYSA-N 0 0 400.503 4.944 50 30 HJEARN C=CCc1ccccc1OCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O ZINC000002362506 569387279 /nfs/dbraw/zinc/38/72/79/569387279.db2.gz ARTGJNNTCORTFQ-UHFFFAOYSA-N 0 0 412.489 4.880 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@@H](c1ccco1)CC(=O)O3 ZINC000252495046 569387672 /nfs/dbraw/zinc/38/76/72/569387672.db2.gz OLPWABFVLDRRRB-DTOZUZIGSA-N 0 0 412.319 4.754 50 30 HJEARN CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N ZINC000019337933 569420032 /nfs/dbraw/zinc/42/00/32/569420032.db2.gz VHUUATGHVIFXGY-UHFFFAOYSA-N 0 0 405.310 4.812 50 30 HJEARN Cc1ccc(-c2nnc([C@H](C)ON=C(N)c3ccc(Oc4ccccc4)nc3)o2)cc1 ZINC000078991568 569423005 /nfs/dbraw/zinc/42/30/05/569423005.db2.gz GPWDWUMCQRMUJJ-INIZCTEOSA-N 0 0 415.453 4.630 50 30 HJEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1C1CCCCC1 ZINC000008705613 571103255 /nfs/dbraw/zinc/10/32/55/571103255.db2.gz JNDYABIXGLRMLZ-UHFFFAOYSA-N 0 0 400.548 4.634 50 30 HJEARN O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000008764262 571114746 /nfs/dbraw/zinc/11/47/46/571114746.db2.gz BRTDUYLISJTEIZ-ORSAQNTLSA-N 0 0 412.397 4.650 50 30 biogenic HJEARN CC(=O)c1ccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 ZINC000008843581 571124349 /nfs/dbraw/zinc/12/43/49/571124349.db2.gz RVJLUFZBIUACJJ-UHFFFAOYSA-N 0 0 421.444 4.994 50 30 HJEARN Cc1ccccc1NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575959 571133991 /nfs/dbraw/zinc/13/39/91/571133991.db2.gz LYGPTQXYMIRUTH-SECBINFHSA-N 0 0 419.190 4.969 50 30 HJEARN C=CCn1c(SCc2cc(=O)oc3cc(C)ccc23)nc2cc(Cl)ccc2c1=O ZINC000009085497 571219642 /nfs/dbraw/zinc/21/96/42/571219642.db2.gz HJLSCTGIZSXYMT-UHFFFAOYSA-N 0 0 424.909 4.943 50 30 HJEARN Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 ZINC000009135292 571229695 /nfs/dbraw/zinc/22/96/95/571229695.db2.gz TVLQBWJVFZAYCY-JJFYIABZSA-N 0 0 400.386 4.559 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1Br ZINC000009159082 571232108 /nfs/dbraw/zinc/23/21/08/571232108.db2.gz MEFRTBRVXHBTNH-ZDLGFXPLSA-N 0 0 411.207 4.878 50 30 HJEARN N#Cc1c(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCCCC2 ZINC000009403233 571254977 /nfs/dbraw/zinc/25/49/77/571254977.db2.gz XRZUTKHNGULDCS-UHFFFAOYSA-N 0 0 422.428 4.703 50 30 HJEARN N#CCN(C(=O)CSc1nnc(Nc2cccc(Cl)c2)s1)c1ccccc1 ZINC000009671077 571278622 /nfs/dbraw/zinc/27/86/22/571278622.db2.gz GCDVNBLKOMBUPY-UHFFFAOYSA-N 0 0 415.931 4.584 50 30 HJEARN C=CCN(CC=C)C(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C ZINC000009849949 571288318 /nfs/dbraw/zinc/28/83/18/571288318.db2.gz HZLYZKBFVRVQSU-HKUYNNGSSA-N 0 0 422.978 4.892 50 30 HJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@@H]2c2cccs2)n1 ZINC000010399440 571301976 /nfs/dbraw/zinc/30/19/76/571301976.db2.gz ITFCOTOSXXCZML-CQSZACIVSA-N 0 0 411.474 4.798 50 30 HJEARN Cc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c1C ZINC000009664417 132342193 /nfs/dbraw/zinc/34/21/93/132342193.db2.gz JBSZEXSFZDWCCK-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN C#Cc1cccc(NC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c1 ZINC000040040651 518366851 /nfs/dbraw/zinc/36/68/51/518366851.db2.gz SDEUVNHEECKOCQ-UHFFFAOYSA-N 0 0 404.466 4.790 50 30 HJEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 ZINC000007780971 518798719 /nfs/dbraw/zinc/79/87/19/518798719.db2.gz HELULPOYJOZWGW-MRXNPFEDSA-N 0 0 411.889 4.681 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)SC1=S ZINC000016138343 518831338 /nfs/dbraw/zinc/83/13/38/518831338.db2.gz CXPGRQJFFSMFAE-OQLLNIDSSA-N 0 0 406.872 4.895 50 30 HJEARN C=CCN1c2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2OCC(C)(C)C1=O ZINC000008959548 518874919 /nfs/dbraw/zinc/87/49/19/518874919.db2.gz XKTWNYUMBJHLRG-UHFFFAOYSA-N 0 0 408.542 4.779 50 30 HJEARN C=CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2Cl)C1=O ZINC000032092977 518876177 /nfs/dbraw/zinc/87/61/77/518876177.db2.gz IMUTXKUCCPKPDE-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2OCC(C)(C)C1=O ZINC000008958749 518876226 /nfs/dbraw/zinc/87/62/26/518876226.db2.gz NYABXQWTLYSNIW-UHFFFAOYSA-N 0 0 418.415 4.895 50 30 HJEARN C=CCN1c2ccc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccccc2S1(=O)=O ZINC000033271891 518876250 /nfs/dbraw/zinc/87/62/50/518876250.db2.gz FMVIDOYWXSGXPO-UHFFFAOYSA-N 0 0 424.909 4.954 50 30 HJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000000633904 519049131 /nfs/dbraw/zinc/04/91/31/519049131.db2.gz WRVCGHFGGLMJIW-NRFANRHFSA-N 0 0 416.477 4.751 50 30 HJEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 ZINC000016737311 519061993 /nfs/dbraw/zinc/06/19/93/519061993.db2.gz RBNPDSVWJJEZDS-QHCPKHFHSA-N 0 0 424.456 4.811 50 30 HJEARN C=CCSc1nnc(-c2ccccc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)o1 ZINC000023994071 519082648 /nfs/dbraw/zinc/08/26/48/519082648.db2.gz BEIPYNYQFVFUAB-ZRDIBKRKSA-N 0 0 423.494 4.684 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2sccc2c1=O ZINC000032946285 519211382 /nfs/dbraw/zinc/21/13/82/519211382.db2.gz BBBGPXQUWZTBQT-UHFFFAOYSA-N 0 0 419.959 4.645 50 30 HJEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001033733 519233765 /nfs/dbraw/zinc/23/37/65/519233765.db2.gz AQADWEXATQDSMD-CQSZACIVSA-N 0 0 410.564 4.744 50 30 HJEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1C(C)C ZINC000096290694 519244803 /nfs/dbraw/zinc/24/48/03/519244803.db2.gz OGBCNECOZRZWTC-UHFFFAOYSA-N 0 0 424.545 4.949 50 30 HJEARN CC#CCOc1ccc(CN(C(=O)c2cccc(OC)c2OC)C2CCCC2)cc1 ZINC000011783680 519344420 /nfs/dbraw/zinc/34/44/20/519344420.db2.gz FMIAPGPWQNSMAH-UHFFFAOYSA-N 0 0 407.510 4.691 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccccc2C(F)(F)F)C1=O ZINC000096919970 520537612 /nfs/dbraw/zinc/53/76/12/520537612.db2.gz UAIAFDNHEPACMZ-FOWTUZBSSA-N 0 0 403.356 4.532 50 30 HJEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000020028855 520792138 /nfs/dbraw/zinc/79/21/38/520792138.db2.gz XDAKKMWAMFKULX-FQEVSTJZSA-N 0 0 418.459 4.686 50 30 HJEARN CCOc1ccc(C(=O)C2=CN(c3ccccc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984288 520883839 /nfs/dbraw/zinc/88/38/39/520883839.db2.gz YMSXSCQWQHFJMT-UHFFFAOYSA-N 0 0 405.475 4.735 50 30 HJEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)CC1 ZINC000028182419 521023034 /nfs/dbraw/zinc/02/30/34/521023034.db2.gz FXKMSHGRUIOCQE-QRVIBDJDSA-N 0 0 402.494 4.732 50 30 HJEARN CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023304588 521406782 /nfs/dbraw/zinc/40/67/82/521406782.db2.gz VNJPNRJLDIIMSG-HSZRJFAPSA-N 0 0 410.539 4.860 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(C)c(C)c1 ZINC000017242285 521533249 /nfs/dbraw/zinc/53/32/49/521533249.db2.gz SRSXIQRZQUBNKW-OAFDPHIXSA-N 0 0 409.555 4.900 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2)c(C)n1 ZINC000032972749 521650757 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COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 ZINC000001409169 522167568 /nfs/dbraw/zinc/16/75/68/522167568.db2.gz VPIIYIJSESGCSN-HSZRJFAPSA-N 0 0 418.493 4.636 50 30 HJEARN CCc1nnc(/N=C2\SC(=O)/C(=C/c3ccc(OC)cc3)N2c2ccccc2)s1 ZINC000032124769 522722003 /nfs/dbraw/zinc/72/20/03/522722003.db2.gz ZGZRNQZMGSFLLU-HWZRPPEVSA-N 0 0 422.535 4.918 50 30 HJEARN COc1ccc(-c2nn(CCC#N)cc2/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1 ZINC000023715317 523243326 /nfs/dbraw/zinc/24/33/26/523243326.db2.gz USTAREFBNKSWDP-YBFXNURJSA-N 0 0 404.857 4.618 50 30 HJEARN COc1ccc(C2N=NC(=S)N2N=CC(Br)=Cc2ccccc2)cc1 ZINC000017016646 523255429 /nfs/dbraw/zinc/25/54/29/523255429.db2.gz VRQJFZGCABSVAO-JABDDIKQSA-N 0 0 415.316 4.512 50 30 HJEARN CCc1cccc(NC(=NC(=O)c2cccnc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943090 524071019 /nfs/dbraw/zinc/07/10/19/524071019.db2.gz ZCJNAYSQLANGSC-UHFFFAOYSA-N 0 0 411.509 4.566 50 30 HJEARN COc1cccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c1OC ZINC000018197511 524135801 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416.546 4.516 50 30 in-vitro HJEARN Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1 ZINC000009419621 525961688 /nfs/dbraw/zinc/96/16/88/525961688.db2.gz NJWZMKOORXPVBI-XKZIYDEJSA-N 0 0 406.459 4.687 50 30 HJEARN C[C@@H](Sc1nncn1-c1ccccc1)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036023099 526014160 /nfs/dbraw/zinc/01/41/60/526014160.db2.gz HQZISAGUYDLIFM-QAIWHXNASA-N 0 0 404.539 4.629 50 30 HJEARN Cc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984158 526030094 /nfs/dbraw/zinc/03/00/94/526030094.db2.gz PDZBPKJMAKPHNJ-UHFFFAOYSA-N 0 0 418.518 4.711 50 30 HJEARN CSc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000008843462 526217383 /nfs/dbraw/zinc/21/73/83/526217383.db2.gz DJHBCZWCJZOXPQ-OAHLLOKOSA-N 0 0 408.449 4.677 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H](C)C(c1ccccc1)c1ccccc1 ZINC000031379654 526276327 /nfs/dbraw/zinc/27/63/27/526276327.db2.gz WNNWOPRQGQUJJR-HXUWFJFHSA-N 0 0 414.553 4.683 50 30 HJEARN N#CCCN(C(=O)COC(=O)c1cc2c(s1)CCCCCC2)c1ccc(F)cc1 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0 0 410.425 4.629 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@@H](c1ccnc2ccccc21)CC(=O)O3 ZINC000253413452 527125423 /nfs/dbraw/zinc/12/54/23/527125423.db2.gz UUVFRPAWIPURQS-UZQMFHLOSA-N 0 0 409.397 4.885 50 30 biogenic HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccncc1)CN(Cc1c(F)cccc1Cl)CO3 ZINC000013693816 527126063 /nfs/dbraw/zinc/12/60/63/527126063.db2.gz ZMLAZJJFWDZLFL-FBHDLOMBSA-N 0 0 422.843 4.842 50 30 HJEARN O=C1C(=CNc2ccccc2NS(=O)(=O)c2ccccc2)CCc2ccccc21 ZINC000100436160 527132696 /nfs/dbraw/zinc/13/26/96/527132696.db2.gz ZKMBHQRSARRHJX-FBMGVBCBSA-N 0 0 404.491 4.612 50 30 HJEARN Cn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3CCCCCC3)C2=O)c2ccccc21 ZINC000020650465 527144825 /nfs/dbraw/zinc/14/48/25/527144825.db2.gz QQQRMOCVPMLHGQ-OEAKJJBVSA-N 0 0 402.494 4.876 50 30 HJEARN O=C(Nc1ccc(OC(F)F)cc1OC(F)F)N1CCC[C@H](C(F)(F)F)C1 ZINC000057616251 527242778 /nfs/dbraw/zinc/24/27/78/527242778.db2.gz HWRSHTUTJSZGLK-QMMMGPOBSA-N 0 0 404.282 4.696 50 30 HJEARN O=[N+]([O-])c1ccc(-c2csc(N=NCc3ccc(Br)cc3)n2)cc1 ZINC000032921008 527342956 /nfs/dbraw/zinc/34/29/56/527342956.db2.gz UIXQTKIRNQYNPU-NVMNQCDNSA-N 0 0 403.261 4.927 50 30 HJEARN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc2c(c1)NC(=O)CO2 ZINC000009111979 527604054 /nfs/dbraw/zinc/60/40/54/527604054.db2.gz IPWFTOWIOJFFJM-ZZXKWVIFSA-N 0 0 424.796 4.735 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cccc(C)c1C ZINC000032972568 527628143 /nfs/dbraw/zinc/62/81/43/527628143.db2.gz KBFBCJOQNGHVEM-UHFFFAOYSA-N 0 0 417.557 4.669 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000753160 557075947 /nfs/dbraw/zinc/07/59/47/557075947.db2.gz CQWWWTPHSRMTIX-OAQYLSRUSA-N 0 0 407.426 4.545 50 30 HJEARN CN(CCC#N)c1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 ZINC000009367944 557093779 /nfs/dbraw/zinc/09/37/79/557093779.db2.gz OZZXTPBFFUSYEB-WOJGMQOQSA-N 0 0 400.265 4.688 50 30 HJEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(NC(C)=O)cc3)c2C)cc1 ZINC000000843465 557098376 /nfs/dbraw/zinc/09/83/76/557098376.db2.gz 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O=C(NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1)c1ccco1 ZINC000001777012 557286496 /nfs/dbraw/zinc/28/64/96/557286496.db2.gz UXESOYBWNBYZDJ-SFHVURJKSA-N 0 0 417.856 4.566 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1 ZINC000002190646 557325085 /nfs/dbraw/zinc/32/50/85/557325085.db2.gz NPGVTPUVHZTSQK-NRFANRHFSA-N 0 0 413.583 4.895 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000002190449 557325155 /nfs/dbraw/zinc/32/51/55/557325155.db2.gz QHWBLCIELJNWTB-IBGZPJMESA-N 0 0 405.585 4.648 50 30 HJEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)c1 ZINC000002542949 557355781 /nfs/dbraw/zinc/35/57/81/557355781.db2.gz UEXAFTHYZUJAIV-BUVRLJJBSA-N 0 0 403.507 4.843 50 30 HJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 ZINC000002573324 557357421 /nfs/dbraw/zinc/35/74/21/557357421.db2.gz COEYNRXYBGHPFR-OEAKJJBVSA-N 0 0 414.914 4.540 50 30 HJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000002735285 557373879 /nfs/dbraw/zinc/37/38/79/557373879.db2.gz TXFJGMHPLNJGHE-QRQCRPRQSA-N 0 0 411.523 4.964 50 30 HJEARN O=S(=O)(N/N=C/c1cccn1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 ZINC000004083189 557511033 /nfs/dbraw/zinc/51/10/33/557511033.db2.gz PIOHUDRMRZBKSE-HZHRSRAPSA-N 0 0 409.898 4.596 50 30 HJEARN C[C@H]1C[C@@H](N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)C1 ZINC000004323806 557541389 /nfs/dbraw/zinc/54/13/89/557541389.db2.gz OEZFCPFWVJKKOA-GOEBONIOSA-N 0 0 413.381 4.568 50 30 HJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(F)cc2)c1 ZINC000004648997 557575203 /nfs/dbraw/zinc/57/52/03/557575203.db2.gz OYHOILGXXQCIDV-JOCHJYFZSA-N 0 0 419.500 4.772 50 30 HJEARN COc1ccc(C=NNc2ccccc2)cc1Cn1nc(C)c(Br)c1C ZINC000004690834 557581553 /nfs/dbraw/zinc/58/15/53/557581553.db2.gz MUEMKDLKNHCZLC-WSDLNYQXSA-N 0 0 413.319 4.765 50 30 HJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000004884487 557609968 /nfs/dbraw/zinc/60/99/68/557609968.db2.gz BKGHYRKQWULHOV-OAQYLSRUSA-N 0 0 421.449 4.748 50 30 HJEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000004905389 557611820 /nfs/dbraw/zinc/61/18/20/557611820.db2.gz KSLKQKGWJPEFNR-SFHVURJKSA-N 0 0 419.930 4.795 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] ZINC000004997497 557622900 /nfs/dbraw/zinc/62/29/00/557622900.db2.gz OVLCZURZWQZHRG-QFIPXVFZSA-N 0 0 417.465 4.510 50 30 HJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000005175516 557638960 /nfs/dbraw/zinc/63/89/60/557638960.db2.gz HOYXAZGEWFJCKI-DEOSSOPVSA-N 0 0 420.509 4.867 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005446102 557654318 /nfs/dbraw/zinc/65/43/18/557654318.db2.gz SAJIJCOZJIHLFV-NRFANRHFSA-N 0 0 403.409 4.623 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)nc1 ZINC000005646523 557666337 /nfs/dbraw/zinc/66/63/37/557666337.db2.gz RXCFCFCSTIXKKM-QFIPXVFZSA-N 0 0 401.510 4.633 50 30 HJEARN CCOc1ccccc1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000005718882 557670449 /nfs/dbraw/zinc/67/04/49/557670449.db2.gz NEMPRTFTLPXVJG-JJIBRWJFSA-N 0 0 406.507 4.587 50 30 HJEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005862707 557677928 /nfs/dbraw/zinc/67/79/28/557677928.db2.gz DVKYETOFKMNDRP-KRWDZBQOSA-N 0 0 409.555 4.816 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006782997 557720774 /nfs/dbraw/zinc/72/07/74/557720774.db2.gz ZRQAFAYOYIECQV-FQEVSTJZSA-N 0 0 408.454 4.753 50 30 HJEARN COC(=O)c1sccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002747135 557757014 /nfs/dbraw/zinc/75/70/14/557757014.db2.gz XVCHUVFWIVUAPP-UHFFFAOYSA-N 0 0 403.222 4.591 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OC)c2)C1=O ZINC000002898922 557770801 /nfs/dbraw/zinc/77/08/01/557770801.db2.gz FLJGRLSNUYNPGI-SFQUDFHCSA-N 0 0 415.898 4.892 50 30 HJEARN Fc1cccc(Cl)c1CN=Nc1ccc(N=NCc2c(F)cccc2Cl)nn1 ZINC000008398690 557786517 /nfs/dbraw/zinc/78/65/17/557786517.db2.gz SSGUNDJGILWXMC-WDBPGAOMSA-N 0 0 421.238 4.954 50 30 HJEARN N#CC(c1cc2ccccc2cn1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000008649379 557798658 /nfs/dbraw/zinc/79/86/58/557798658.db2.gz BJUAYJVYACSERG-HXUWFJFHSA-N 0 0 419.396 4.574 50 30 HJEARN N#Cc1c(=O)nc2n(-c3ccccc3)nc(/C=C\c3ccccc3)n2c1-c1ccccc1 ZINC000097475222 557809555 /nfs/dbraw/zinc/80/95/55/557809555.db2.gz OVRFXKROFBRPAQ-MSUUIHNZSA-N 0 0 415.456 4.589 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@H](c3cccs3)C12 ZINC000012467745 558420779 /nfs/dbraw/zinc/42/07/79/558420779.db2.gz JAOBTWGYPHMFGT-GOSISDBHSA-N 0 0 412.515 4.793 50 30 HJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1cccs1 ZINC000004379404 558477647 /nfs/dbraw/zinc/47/76/47/558477647.db2.gz BTPFMRHEBBFUEC-UHFFFAOYSA-N 0 0 422.550 4.549 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)sc1C ZINC000004427086 558536771 /nfs/dbraw/zinc/53/67/71/558536771.db2.gz YXQSEIKRKBXYIB-AWEZNQCLSA-N 0 0 402.522 4.666 50 30 HJEARN COc1ccccc1[C@@H]1c2c(C)noc2NC2=C1C(=O)C[C@H](c1ccc(O)cc1)C2 ZINC000013553056 558539795 /nfs/dbraw/zinc/53/97/95/558539795.db2.gz CTARWZAPAWAXRO-IVZQSRNASA-N 0 0 402.450 4.655 50 30 HJEARN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1/N=C/c1ccc2c(c1)OCO2 ZINC000004468636 558593985 /nfs/dbraw/zinc/59/39/85/558593985.db2.gz UVJMSHGEVMELBZ-SRZZPIQSSA-N 0 0 406.354 4.726 50 30 HJEARN O=C1CS/C(=N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)N1 ZINC000015659860 558748012 /nfs/dbraw/zinc/74/80/12/558748012.db2.gz JGVCFYIGOIVEGD-GZIVZEMBSA-N 0 0 417.321 4.549 50 30 HJEARN O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl ZINC000015745796 558751330 /nfs/dbraw/zinc/75/13/30/558751330.db2.gz DFHHBLUIFIZWBI-PTGBLXJZSA-N 0 0 416.220 4.906 50 30 HJEARN Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(C)c2C)NCc2ccccc2)n1 ZINC000016361790 558787922 /nfs/dbraw/zinc/78/79/22/558787922.db2.gz SIEUWICDQQMQBQ-UHFFFAOYSA-N 0 0 418.570 4.665 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCCC)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000016737269 558803012 /nfs/dbraw/zinc/80/30/12/558803012.db2.gz HDLMLDDWDVVZRT-QFIPXVFZSA-N 0 0 421.493 4.638 50 30 HJEARN COc1cc(C=C2SC(=NNc3ccccc3)N(c3ccccc3)C2=O)ccc1O ZINC000016806758 558807660 /nfs/dbraw/zinc/80/76/60/558807660.db2.gz FFOYPOGFSNIMCW-YVADOFBFSA-N 0 0 417.490 4.905 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000016973192 558810949 /nfs/dbraw/zinc/81/09/49/558810949.db2.gz NJJZRQMOFVRMCP-HXUWFJFHSA-N 0 0 404.853 4.826 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016994276 558811358 /nfs/dbraw/zinc/81/13/58/558811358.db2.gz PRCYJZMAZLRLDL-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc1 ZINC000017195186 558825404 /nfs/dbraw/zinc/82/54/04/558825404.db2.gz HFKUCJRFAJSUDA-ATVHPVEESA-N 0 0 415.312 4.906 50 30 HJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H](C)O[C@@H](C)C4)o3)o2)cc1C ZINC000033027117 558848678 /nfs/dbraw/zinc/84/86/78/558848678.db2.gz OWAWOODWWNHRNE-CALCHBBNSA-N 0 0 407.470 4.616 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)cc1OC ZINC000013681198 558854518 /nfs/dbraw/zinc/85/45/18/558854518.db2.gz WWXWGNFWMFEOGA-IHBCXDABSA-N 0 0 423.509 4.504 50 30 biogenic HJEARN CC1(C)CC(=O)c2cc(C#N)c(SCc3cc4c(cc3Cl)OCO4)nc2C1 ZINC000004615666 558860177 /nfs/dbraw/zinc/86/01/77/558860177.db2.gz WKXUNVYXSWXJLY-UHFFFAOYSA-N 0 0 400.887 4.783 50 30 HJEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000004648481 558865756 /nfs/dbraw/zinc/86/57/56/558865756.db2.gz QNBBPZPUEBFGRC-GOSISDBHSA-N 0 0 406.279 4.751 50 30 HJEARN C/C(=N/N1CCN(Cc2ccc(C)cc2C)CC1)c1ccc(Br)cc1 ZINC000033097060 558872920 /nfs/dbraw/zinc/87/29/20/558872920.db2.gz BLBFIJHPWBAXCM-NKFKGCMQSA-N 0 0 400.364 4.608 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000004688364 558898788 /nfs/dbraw/zinc/89/87/88/558898788.db2.gz ZZWWUHLJLUCXPZ-RGEXLXHISA-N 0 0 408.523 4.605 50 30 HJEARN COC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C#N)c1C ZINC000004690439 558899709 /nfs/dbraw/zinc/89/97/09/558899709.db2.gz NZGXAAQTGQRILO-UHFFFAOYSA-N 0 0 400.843 4.881 50 30 HJEARN N#Cc1cc(NC[C@H](Cc2ccccc2F)c2ccccc2)c([N+](=O)[O-])cc1C#N ZINC000004628962 558931545 /nfs/dbraw/zinc/93/15/45/558931545.db2.gz GHZPOWUPAQYMHT-FQEVSTJZSA-N 0 0 400.413 4.916 50 30 HJEARN C/C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000019682480 558956874 /nfs/dbraw/zinc/95/68/74/558956874.db2.gz GMSILFIRCCFHIH-ITYLOYPMSA-N 0 0 412.493 4.706 50 30 HJEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCC ZINC000097949518 558983864 /nfs/dbraw/zinc/98/38/64/558983864.db2.gz LOHINUPMFMFJFD-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN C=CCN1C(=O)N(c2ccc(C)cc2)[C@@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C ZINC000004732478 559033118 /nfs/dbraw/zinc/03/31/18/559033118.db2.gz MEXXPZFAISZLQM-FQEVSTJZSA-N 0 0 408.502 4.759 50 30 HJEARN Cc1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)cc1 ZINC000033334443 559063522 /nfs/dbraw/zinc/06/35/22/559063522.db2.gz PUHIYZCIXUBSQR-UCQKPKSFSA-N 0 0 423.472 4.539 50 30 HJEARN CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000004812729 559069520 /nfs/dbraw/zinc/06/95/20/559069520.db2.gz YTQPMCPQWUALCJ-IBGZPJMESA-N 0 0 409.578 4.662 50 30 HJEARN C=CC[C@@H](c1ccc([N+](=O)[O-])cc1Br)S(=O)(=O)c1ccc(C)cc1 ZINC000223208936 559111369 /nfs/dbraw/zinc/11/13/69/559111369.db2.gz PUZZYWHBSPHAOT-KRWDZBQOSA-N 0 0 410.289 4.757 50 30 HJEARN CCCCn1c2cc(Br)c(OC)cc2c(C(=O)OCC)c1CS ZINC000096557754 559111379 /nfs/dbraw/zinc/11/13/79/559111379.db2.gz ZAVLWAIPRMQRME-UHFFFAOYSA-N 0 0 400.338 4.819 50 30 HJEARN CCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000100562532 559136549 /nfs/dbraw/zinc/13/65/49/559136549.db2.gz YDFJSIGJCDPKPW-UHFFFAOYSA-N 0 0 403.592 4.636 50 30 HJEARN C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)c(Cl)c4)cc3c2C1 ZINC000014014056 559143042 /nfs/dbraw/zinc/14/30/42/559143042.db2.gz MGYMPMDDKMKVSU-CYBMUJFWSA-N 0 0 421.884 4.613 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100136886 559163048 /nfs/dbraw/zinc/16/30/48/559163048.db2.gz XSHISFCRIYNALH-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004864844 559193730 /nfs/dbraw/zinc/19/37/30/559193730.db2.gz LHZPOTGPZARUKF-HSZRJFAPSA-N 0 0 416.521 4.938 50 30 HJEARN COc1ccc(CC/N=C/c2cccn2-c2sc3c(c2C#N)CCCC3)cc1OC ZINC000100308747 559193771 /nfs/dbraw/zinc/19/37/71/559193771.db2.gz IVFJLJMYSXSSPH-WGOQTCKBSA-N 0 0 419.550 4.968 50 30 HJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000100342923 559195840 /nfs/dbraw/zinc/19/58/40/559195840.db2.gz PFWSAMONBAYKQY-JBCNATCCSA-N 0 0 419.864 4.975 50 30 HJEARN N#CCCn1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c2ccccc21 ZINC000004889622 559198007 /nfs/dbraw/zinc/19/80/07/559198007.db2.gz YNPKHWZPAMGRMI-UHFFFAOYSA-N 0 0 402.479 4.504 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O ZINC000004910402 559202048 /nfs/dbraw/zinc/20/20/48/559202048.db2.gz SAFNXGIVYDMYFN-QGZVFWFLSA-N 0 0 409.917 4.661 50 30 HJEARN CCn1c2ccccc2c2sc(C(=O)N(CCC#N)c3ccccc3)cc2c1=O ZINC000004939210 559211694 /nfs/dbraw/zinc/21/16/94/559211694.db2.gz UYXPIUBOMYSINN-UHFFFAOYSA-N 0 0 401.491 4.797 50 30 HJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004952786 559215957 /nfs/dbraw/zinc/21/59/57/559215957.db2.gz JSJPIAIVPIZYMC-KVZWLNNISA-N 0 0 412.534 4.526 50 30 HJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccccc1F ZINC000005073094 559241663 /nfs/dbraw/zinc/24/16/63/559241663.db2.gz IKJOWSOYMHSBJV-UHFFFAOYSA-N 0 0 420.528 4.987 50 30 HJEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1ccc([N+](=O)[O-])cc1)CCCC3 ZINC000005100104 559244905 /nfs/dbraw/zinc/24/49/05/559244905.db2.gz NVVFWWQYAKUTAN-UHFFFAOYSA-N 0 0 413.524 4.723 50 30 HJEARN CCCC(NCCc1ccc(OC)c(OC)c1)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100638040 559247737 /nfs/dbraw/zinc/24/77/37/559247737.db2.gz HUFUZLBNLOKVRI-UHFFFAOYSA-N 0 0 421.537 4.606 50 30 HJEARN C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1-c1ccccc1OC ZINC000005131487 559249756 /nfs/dbraw/zinc/24/97/56/559249756.db2.gz MYHXDDCIYVGPBQ-UHFFFAOYSA-N 0 0 422.554 4.868 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000002413133 560559969 /nfs/dbraw/zinc/55/99/69/560559969.db2.gz MQCVKVHNPBBHAX-UHFFFAOYSA-N 0 0 420.353 4.923 50 30 HJEARN CCc1ccc(-c2nc(C)c(C(=O)C=C3NCCc4cc5c(cc43)OCO5)s2)cc1 ZINC000005429333 560586479 /nfs/dbraw/zinc/58/64/79/560586479.db2.gz GNBCAQINRJBADD-UNOMPAQXSA-N 0 0 418.518 4.779 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000005446322 560588260 /nfs/dbraw/zinc/58/82/60/560588260.db2.gz GASRERMOFFJAAA-FQEVSTJZSA-N 0 0 404.853 4.826 50 30 HJEARN N#Cc1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1 ZINC000005463912 560591840 /nfs/dbraw/zinc/59/18/40/560591840.db2.gz JXFNAMGHXQWHIS-OAQYLSRUSA-N 0 0 414.486 4.595 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000017747806 560725429 /nfs/dbraw/zinc/72/54/29/560725429.db2.gz XQGTXIQBJKIGSP-HXUWFJFHSA-N 0 0 411.498 4.500 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1 ZINC000101284941 560790592 /nfs/dbraw/zinc/79/05/92/560790592.db2.gz WLPAGCYFJUKPJF-NRFANRHFSA-N 0 0 411.550 4.537 50 30 HJEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 ZINC000005701849 560797476 /nfs/dbraw/zinc/79/74/76/560797476.db2.gz STBHQAWDISKHEI-ZHALLVOQSA-N 0 0 408.546 4.699 50 30 HJEARN COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)C32)ccc1O ZINC000101853243 560802293 /nfs/dbraw/zinc/80/22/93/560802293.db2.gz QRCFTHMYOFXXQU-FQEVSTJZSA-N 0 0 401.462 4.913 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000102574210 560816718 /nfs/dbraw/zinc/81/67/18/560816718.db2.gz YTMOZJBPDPMRDR-JBCNATCCSA-N 0 0 414.417 4.530 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102714561 560823101 /nfs/dbraw/zinc/82/31/01/560823101.db2.gz BFCWCTWLYAVIFG-MRJHHRETSA-N 0 0 402.450 4.733 50 30 HJEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc1 ZINC000102849751 560830188 /nfs/dbraw/zinc/83/01/88/560830188.db2.gz HJHSMMMHECTWET-SDQBBNPISA-N 0 0 412.338 4.920 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102861141 560831728 /nfs/dbraw/zinc/83/17/28/560831728.db2.gz MBUBJBDGLAXOFV-NHFXJNLRSA-N 0 0 422.868 4.825 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102878527 560833548 /nfs/dbraw/zinc/83/35/48/560833548.db2.gz NFWHPRGMISUMMR-HOGKFDNTSA-N 0 0 421.537 4.751 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000103019692 560836798 /nfs/dbraw/zinc/83/67/98/560836798.db2.gz GEZMNUMDFRVWIA-MOBKVPTQSA-N 0 0 421.493 4.726 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2c(/C=N\CCc3ccccc3)[nH]c3ccccc32)cc1 ZINC000103852652 560844720 /nfs/dbraw/zinc/84/47/20/560844720.db2.gz JXHJSDMWJJJJRG-UQQQWYQISA-N 0 0 418.518 4.906 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005728586 560855225 /nfs/dbraw/zinc/85/52/25/560855225.db2.gz IJDHJEHWBOFZAI-NRFANRHFSA-N 0 0 414.417 4.686 50 30 HJEARN CCCC[C@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000004909246 560879894 /nfs/dbraw/zinc/87/98/94/560879894.db2.gz BPHVHZOEVDJPMK-AXMNZLFYSA-N 0 0 413.518 4.859 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1 ZINC000049371955 568447260 /nfs/dbraw/zinc/44/72/60/568447260.db2.gz JZMHNBWEBSOUGO-UHFFFAOYSA-N 0 0 423.929 4.585 50 30 HJEARN C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OC ZINC000002844825 568509175 /nfs/dbraw/zinc/50/91/75/568509175.db2.gz TZSMIPMJPYNRMQ-YBEGLDIGSA-N 0 0 404.249 4.911 50 30 HJEARN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)N(C)CC3)OCO2 ZINC000020113560 568589067 /nfs/dbraw/zinc/58/90/67/568589067.db2.gz LXWQRNTZFGLEAV-NDDJGDGRSA-N 0 0 411.542 4.995 50 30 biogenic HJEARN N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1 ZINC000020389613 568603870 /nfs/dbraw/zinc/60/38/70/568603870.db2.gz BCGBQUPVMUGVOU-ZDUSSCGKSA-N 0 0 418.202 4.958 50 30 HJEARN C=CCn1c(SC[C@@H](C)C(=O)c2ccc(F)c(F)c2)nnc1-c1ccoc1C ZINC000096006589 568682932 /nfs/dbraw/zinc/68/29/32/568682932.db2.gz REXFNSJQDDJPBM-GFCCVEGCSA-N 0 0 403.454 4.922 50 30 HJEARN C[C@H](Oc1cccc(Br)c1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000954562 568758618 /nfs/dbraw/zinc/75/86/18/568758618.db2.gz WERGEMSSDPQAKC-RYUDHWBXSA-N 0 0 419.344 4.913 50 30 HJEARN CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc1C ZINC000025252308 568759974 /nfs/dbraw/zinc/75/99/74/568759974.db2.gz MPPKOVZWBYPBMY-UHFFFAOYSA-N 0 0 421.497 4.986 50 30 HJEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000001055050 568764234 /nfs/dbraw/zinc/76/42/34/568764234.db2.gz VGABBJFDTZJZDX-FVOVHSBVSA-N 0 0 424.935 4.629 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1 ZINC000001080021 568767459 /nfs/dbraw/zinc/76/74/59/568767459.db2.gz NXJYWPJCNNHJSB-UYAOXDASSA-N 0 0 403.400 4.937 50 30 HJEARN Cc1ccc2c(c1)Oc1ccccc1C(N1CCN(C(=O)c3cccc(C#N)c3)CC1)=N2 ZINC000034812743 568828414 /nfs/dbraw/zinc/82/84/14/568828414.db2.gz KQPCUKXKURSENA-UHFFFAOYSA-N 0 0 422.488 4.509 50 30 HJEARN C=CCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F ZINC000003050321 568850806 /nfs/dbraw/zinc/85/08/06/568850806.db2.gz RHGZWGITACZYPF-UHFFFAOYSA-N 0 0 412.824 4.584 50 30 HJEARN CC(C)(C)C(=O)O/N=C1/c2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000003063878 568853269 /nfs/dbraw/zinc/85/32/69/568853269.db2.gz ZVWNCZXHMXSAGO-QJOMJCCJSA-N 0 0 405.281 4.834 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003239508 568864844 /nfs/dbraw/zinc/86/48/44/568864844.db2.gz XQEKLDJLVUQPJS-UHFFFAOYSA-N 0 0 418.430 4.657 50 30 HJEARN O=C1c2ccccc2C2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccc(Cl)cc3)C12 ZINC000003305556 568877449 /nfs/dbraw/zinc/87/74/49/568877449.db2.gz VESCKOSDWGFZCO-OAHLLOKOSA-N 0 0 402.763 4.573 50 30 HJEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)CSc1ccc2ccccc2c1 ZINC000003376152 568891286 /nfs/dbraw/zinc/89/12/86/568891286.db2.gz OVTBHGNQMXNUKL-UHFFFAOYSA-N 0 0 416.458 4.732 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)c1C ZINC000012675766 568907358 /nfs/dbraw/zinc/90/73/58/568907358.db2.gz WKSKWDUWHFBYAJ-UHFFFAOYSA-N 0 0 417.918 4.881 50 30 HJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@H]2c2cccs2)c1C#N ZINC000012676129 568907380 /nfs/dbraw/zinc/90/73/80/568907380.db2.gz VJQZGXXHOUNBMY-IBGZPJMESA-N 0 0 424.595 4.924 50 30 HJEARN C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CO[C@](C)(CC)C3 ZINC000001253319 568908828 /nfs/dbraw/zinc/90/88/28/568908828.db2.gz QRYDDCJNFGAXEK-HSZRJFAPSA-N 0 0 407.539 4.690 50 30 HJEARN C[C@]1(c2ccc(Cl)s2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000058323083 568911390 /nfs/dbraw/zinc/91/13/90/568911390.db2.gz ODUMWJASJIMQLD-JOCHJYFZSA-N 0 0 421.909 4.907 50 30 HJEARN C=CCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000004000137 568931998 /nfs/dbraw/zinc/93/19/98/568931998.db2.gz FNGMFYFFMXXCII-PUHSMXRQSA-N 0 0 418.537 4.596 50 30 biogenic HJEARN O=C1c2ccccc2N=C1N=C(NC1=Nc2ccccc2C1=O)SCc1ccccc1 ZINC000004016924 568933772 /nfs/dbraw/zinc/93/37/72/568933772.db2.gz QXUWBTAFHFJZQB-UHFFFAOYSA-N 0 0 424.485 4.718 50 30 HJEARN C=CCN1C(=O)[C@H](Cc2ccc(Cl)cc2)S/C1=N/N=C(/C)c1ccc(F)cc1 ZINC000004193985 568951028 /nfs/dbraw/zinc/95/10/28/568951028.db2.gz CYGWYYUXILCFSL-PYXDOYFOSA-N 0 0 415.921 4.932 50 30 HJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(F)cccc3Cl)c2)c1 ZINC000012777275 568955353 /nfs/dbraw/zinc/95/53/53/568955353.db2.gz KKTKYLYKDXGLQT-UHFFFAOYSA-N 0 0 407.828 4.918 50 30 HJEARN Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000012777934 568955866 /nfs/dbraw/zinc/95/58/66/568955866.db2.gz PJQGJYXNXAQUCR-UHFFFAOYSA-N 0 0 414.490 4.750 50 30 HJEARN Cn1c(=O)c(C(=O)/C=C/c2ccco2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000004318419 568962899 /nfs/dbraw/zinc/96/28/99/568962899.db2.gz KLQYZUACKSMWKH-ZRDIBKRKSA-N 0 0 400.390 4.603 50 30 HJEARN C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000004472445 568963685 /nfs/dbraw/zinc/96/36/85/568963685.db2.gz MRHWTERNWSOLIT-LICLKQGHSA-N 0 0 403.265 4.651 50 30 HJEARN C=CCc1ccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(OC)c1 ZINC000008086237 568973286 /nfs/dbraw/zinc/97/32/86/568973286.db2.gz BERZYCWSBOJKRR-UHFFFAOYSA-N 0 0 422.550 4.818 50 30 HJEARN C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1c(F)cccc1F ZINC000008176480 568979867 /nfs/dbraw/zinc/97/98/67/568979867.db2.gz IJGZHGWXVRBMGG-AWEZNQCLSA-N 0 0 406.388 4.687 50 30 HJEARN Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Sc2cccc3cccnc32)o1 ZINC000001444162 568982001 /nfs/dbraw/zinc/98/20/01/568982001.db2.gz FJDSTPKKAZUNPL-AFUMVMLFSA-N 0 0 412.474 4.880 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2ccccc2o1 ZINC000009328146 568986507 /nfs/dbraw/zinc/98/65/07/568986507.db2.gz ISLAEZMWDVLRCN-UHFFFAOYSA-N 0 0 400.463 4.724 50 30 HJEARN COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccccc2SCC#N)cc1 ZINC000008325443 568991354 /nfs/dbraw/zinc/99/13/54/568991354.db2.gz SMKATMTZCMXNOM-NRFANRHFSA-N 0 0 409.555 4.867 50 30 HJEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)C2CCCCC2)n1C ZINC000012040989 568993033 /nfs/dbraw/zinc/99/30/33/568993033.db2.gz LIZIXEBAMZKJEY-GOSISDBHSA-N 0 0 418.994 4.640 50 30 HJEARN C=CCCC(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 ZINC000012279333 568994336 /nfs/dbraw/zinc/99/43/36/568994336.db2.gz AFLFLEYFNKGHBZ-HSZRJFAPSA-N 0 0 411.517 4.921 50 30 HJEARN C=CCn1c(CN(C)Cc2sccc2C)nnc1SCc1cccc(F)c1 ZINC000014990685 569004277 /nfs/dbraw/zinc/00/42/77/569004277.db2.gz KEXYDIPZRQLODT-UHFFFAOYSA-N 0 0 402.564 4.897 50 30 HJEARN N#CC1(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc32)CCCCC1 ZINC000006114598 569005048 /nfs/dbraw/zinc/00/50/48/569005048.db2.gz AHQBGPDUZMECBJ-UHFFFAOYSA-N 0 0 408.552 4.793 50 30 HJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000016193199 569005284 /nfs/dbraw/zinc/00/52/84/569005284.db2.gz JUZNRTHZYMKMSI-PDGQHHTCSA-N 0 0 401.484 4.805 50 30 HJEARN O=C(CN1C(=O)CCc2cc(Br)ccc21)N[C@H]1CCCc2ccccc21 ZINC000015785370 569005333 /nfs/dbraw/zinc/00/53/33/569005333.db2.gz PRPTUCQANUTYEF-SFHVURJKSA-N 0 0 413.315 4.762 50 30 HJEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)OCC)n2)cc1 ZINC000016729084 569005458 /nfs/dbraw/zinc/00/54/58/569005458.db2.gz MPLVFOLTDKQLFS-UHFFFAOYSA-N 0 0 422.428 4.859 50 30 HJEARN C=CCN1c2ccccc2[C@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)C1=O ZINC000000717644 569006079 /nfs/dbraw/zinc/00/60/79/569006079.db2.gz CGXZHMKRXOXDIV-XMMPIXPASA-N 0 0 415.880 4.798 50 30 HJEARN C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3 ZINC000001094852 569006209 /nfs/dbraw/zinc/00/62/09/569006209.db2.gz RBTURZSCIGSYAQ-UHFFFAOYSA-N 0 0 401.557 4.810 50 30 HJEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)s1)sc1c2CCC1 ZINC000001157173 569006359 /nfs/dbraw/zinc/00/63/59/569006359.db2.gz VQTLXOLNBIWCON-UHFFFAOYSA-N 0 0 422.984 4.823 50 30 HJEARN C=CCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 ZINC000002229044 569007101 /nfs/dbraw/zinc/00/71/01/569007101.db2.gz SHUMRONBBGLZBP-UHFFFAOYSA-N 0 0 412.371 4.518 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccc(C)c1 ZINC000002453549 569007429 /nfs/dbraw/zinc/00/74/29/569007429.db2.gz NWKOJFPTAVCKMP-UHFFFAOYSA-N 0 0 408.527 4.569 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(F)cc2)n1 ZINC000001185943 569007787 /nfs/dbraw/zinc/00/77/87/569007787.db2.gz ZTLHYLDXUCRLRH-JOCHJYFZSA-N 0 0 419.500 4.772 50 30 HJEARN C=CCn1c(C)nnc1SCc1csc(N(C(C)=O)c2cccc(Cl)c2)n1 ZINC000012856935 569011119 /nfs/dbraw/zinc/01/11/19/569011119.db2.gz YCZDDNWICXFUHY-UHFFFAOYSA-N 0 0 419.963 4.859 50 30 HJEARN CC(=O)c1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)cc1 ZINC000006235115 569034203 /nfs/dbraw/zinc/03/42/03/569034203.db2.gz SPHVOATVPIERCO-UHFFFAOYSA-N 0 0 410.470 4.584 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1C1CCCCC1 ZINC000006313071 569040089 /nfs/dbraw/zinc/04/00/89/569040089.db2.gz YLHJKNMGHYSDJC-UHFFFAOYSA-N 0 0 410.465 4.660 50 30 HJEARN Cc1cccc(NC(=S)N=C(NS(=O)(=O)c2ccccc2)c2ccccc2)c1 ZINC000013482081 569043687 /nfs/dbraw/zinc/04/36/87/569043687.db2.gz HBPUWLQFICXANP-UHFFFAOYSA-N 0 0 409.536 4.528 50 30 HJEARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000006409194 569047124 /nfs/dbraw/zinc/04/71/24/569047124.db2.gz UNQDIYRMLCTAOD-HNNXBMFYSA-N 0 0 417.421 4.548 50 30 HJEARN C=CCOc1ccccc1CN(C(=O)c1ccc(C#N)cc1)c1ccc2c(c1)OCO2 ZINC000012999250 569048924 /nfs/dbraw/zinc/04/89/24/569048924.db2.gz HVJUTNLQDMAQLN-UHFFFAOYSA-N 0 0 412.445 4.699 50 30 HJEARN Fc1cccc(Cl)c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000239038387 569053946 /nfs/dbraw/zinc/05/39/46/569053946.db2.gz DBWDNJBUJUECQN-UHFFFAOYSA-N 0 0 401.681 5.215 50 30 HJEARN C[C@@H]1[C@@H]2CCCC[C@@]2(C#N)N(Cc2ccccc2C(F)(F)F)[C@@]2(C#N)CCCC[C@@H]12 ZINC000239412347 569054300 /nfs/dbraw/zinc/05/43/00/569054300.db2.gz SOTMWCFQLUSXKP-AVADMBNRSA-N 0 0 415.503 6.062 50 30 HJEARN CCn1c2ccccc2c2cc(C=NN3C(=S)N=NC3C3CCCCC3)ccc21 ZINC000240824802 569054604 /nfs/dbraw/zinc/05/46/04/569054604.db2.gz QKYLORIVDIBZMX-UHFFFAOYSA-N 0 0 403.555 5.625 50 30 HJEARN COc1ccc(C2N=NC(=S)N2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000252429481 569057900 /nfs/dbraw/zinc/05/79/00/569057900.db2.gz UEDPSYCTALSBAC-UHFFFAOYSA-N 0 0 416.506 4.704 50 30 HJEARN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257350235 569059137 /nfs/dbraw/zinc/05/91/37/569059137.db2.gz VUQQWUYFYNKCKW-DYSOYPGBSA-N 0 0 400.559 4.896 50 30 HJEARN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257350236 569059145 /nfs/dbraw/zinc/05/91/45/569059145.db2.gz VUQQWUYFYNKCKW-PVVPJQGZSA-N 0 0 400.559 4.896 50 30 HJEARN Cc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c1 ZINC000064473803 569063841 /nfs/dbraw/zinc/06/38/41/569063841.db2.gz NWCZIKPZZKCTQO-UHFFFAOYSA-N 0 0 404.901 4.923 50 30 HJEARN C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccc(CCCC)cc2)S1 ZINC000006635961 569076501 /nfs/dbraw/zinc/07/65/01/569076501.db2.gz RVHBHFMYUGJNIK-ALAMRGAJSA-N 0 0 421.566 4.758 50 30 HJEARN C=CCN(Cc1nccn1Cc1ccc(F)c(F)c1)C(=O)c1ccc(Cl)cc1 ZINC000006695326 569091630 /nfs/dbraw/zinc/09/16/30/569091630.db2.gz YSIQPBJRJYLYRO-UHFFFAOYSA-N 0 0 401.844 4.691 50 30 HJEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(F)cc1 ZINC000064775599 569093602 /nfs/dbraw/zinc/09/36/02/569093602.db2.gz AUTRUEIOGATQFV-QFIPXVFZSA-N 0 0 416.456 4.605 50 30 HJEARN CN(C)c1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)cc1 ZINC000006732527 569103609 /nfs/dbraw/zinc/10/36/09/569103609.db2.gz DREWULQQSAZEHY-OAQYLSRUSA-N 0 0 419.916 4.687 50 30 HJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(C)c4)nn32)cc1 ZINC000006732543 569103617 /nfs/dbraw/zinc/10/36/17/569103617.db2.gz WNYZUVJVRKSEMY-JOCHJYFZSA-N 0 0 414.509 4.920 50 30 HJEARN Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 ZINC000064874249 569114149 /nfs/dbraw/zinc/11/41/49/569114149.db2.gz MHENPUFGOJMOMY-HSZRJFAPSA-N 0 0 412.493 4.774 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C ZINC000006911821 569179016 /nfs/dbraw/zinc/17/90/16/569179016.db2.gz DAFYHFHSJLNRRF-UKRRQHHQSA-N 0 0 414.506 4.530 50 30 HJEARN CCNc1nc(CSc2nc(C(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000036612854 569209024 /nfs/dbraw/zinc/20/90/24/569209024.db2.gz HUDIMIMNVCZEIE-UHFFFAOYSA-N 0 0 412.487 4.557 50 30 HJEARN Cc1sc(NC(=O)CSc2ncnc3sc4c(c32)CCCC4)c(C#N)c1C ZINC000002072171 569263152 /nfs/dbraw/zinc/26/31/52/569263152.db2.gz APXROEPYXMESTN-UHFFFAOYSA-N 0 0 414.581 4.851 50 30 HJEARN CN(C(=O)COC(=O)c1ccccc1NN=C1C=CC(=O)C=C1)C1(C#N)CCCCC1 ZINC000252457189 569286574 /nfs/dbraw/zinc/28/65/74/569286574.db2.gz LRQOVPHXQKPBOJ-UHFFFAOYSA-N 0 0 420.469 4.649 50 30 HJEARN COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)oc12 ZINC000002133698 569287282 /nfs/dbraw/zinc/28/72/82/569287282.db2.gz IUJJLNFUGXXBAR-UHFFFAOYSA-N 0 0 414.229 4.846 50 30 biogenic HJEARN O=C(Oc1ccccc1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000002544459 569288402 /nfs/dbraw/zinc/28/84/02/569288402.db2.gz QWJWMZREVDKANR-OEAKJJBVSA-N 0 0 409.898 4.880 50 30 HJEARN N#Cc1ccc(C(=O)Nc2c(Br)cc(Cl)cc2Br)cc1 ZINC000252484118 569289026 /nfs/dbraw/zinc/28/90/26/569289026.db2.gz FPABTDDMMWCMMP-UHFFFAOYSA-N 0 0 414.484 4.989 50 30 HJEARN CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1C ZINC000002208278 569296998 /nfs/dbraw/zinc/29/69/98/569296998.db2.gz BYCKWGQKDOYDKE-UHFFFAOYSA-N 0 0 404.333 4.626 50 30 HJEARN COc1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c1O ZINC000252610830 569300214 /nfs/dbraw/zinc/30/02/14/569300214.db2.gz IEAHOXKVVWETGN-UHFFFAOYSA-N 0 0 412.449 4.676 50 30 HJEARN CCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=Nc1ccc(OCC)cc1 ZINC000252619105 569302652 /nfs/dbraw/zinc/30/26/52/569302652.db2.gz LMLICCXUQDNJSL-GVFZAWILSA-N 0 0 424.522 4.886 50 30 HJEARN CC(=NOC(=O)c1ccc(C(=O)ON=C(C)c2cccs2)cc1)c1cccs1 ZINC000252619656 569303474 /nfs/dbraw/zinc/30/34/74/569303474.db2.gz LSBXJFCEDFXYGJ-UHFFFAOYSA-N 0 0 412.492 4.972 50 30 HJEARN Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)s2)c1C ZINC000007742628 569306229 /nfs/dbraw/zinc/30/62/29/569306229.db2.gz BCCBPRDKFGKZID-CQSZACIVSA-N 0 0 409.540 4.890 50 30 HJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000002224794 569313514 /nfs/dbraw/zinc/31/35/14/569313514.db2.gz APIBJKHPAFFUES-YUCJCZDXSA-N 0 0 408.310 4.584 50 30 HJEARN COc1ccc(C=[NH+][N-]n2cncn2)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000252680223 569319919 /nfs/dbraw/zinc/31/99/19/569319919.db2.gz XRTISWLZMKEJME-UHFFFAOYSA-N 0 0 413.909 4.529 50 30 HJEARN C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc(C)c(C)c2c1=O ZINC000003446410 569321081 /nfs/dbraw/zinc/32/10/81/569321081.db2.gz GNJZAARSCTUKLT-UHFFFAOYSA-N 0 0 410.520 4.982 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000002239006 569322521 /nfs/dbraw/zinc/32/25/21/569322521.db2.gz JUCRPXIKBKJNQS-UHFFFAOYSA-N 0 0 412.584 4.772 50 30 HJEARN N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)c1ccccc1 ZINC000002282289 569364125 /nfs/dbraw/zinc/36/41/25/569364125.db2.gz QJQQEGGWQQCGJT-UHFFFAOYSA-N 0 0 417.472 4.951 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1Cl ZINC000253429417 569368772 /nfs/dbraw/zinc/36/87/72/569368772.db2.gz CRGGATAHOASVBK-GHTZIAJQSA-N 0 0 402.849 4.807 50 30 HJEARN COC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CCCC2 ZINC000002310261 569373272 /nfs/dbraw/zinc/37/32/72/569373272.db2.gz SBOKZUXOMGUNGJ-AWQFTUOYSA-N 0 0 424.316 4.641 50 30 HJEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2cccc3ccccc23)cc1 ZINC000002311665 569373900 /nfs/dbraw/zinc/37/39/00/569373900.db2.gz JBRJUELXWVVEGY-FTBXNCMOSA-N 0 0 403.507 4.702 50 30 HJEARN CCOC(=O)C1=C(C)N=C2Sc3cc(C#N)c(C#N)cc3N2[C@H]1c1ccc(C)cc1 ZINC000253471409 569381015 /nfs/dbraw/zinc/38/10/15/569381015.db2.gz RDOVRRITSGJLGB-NRFANRHFSA-N 0 0 414.490 4.598 50 30 HJEARN CCn1c(COc2ccccc2C(C)C)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000008882494 569390706 /nfs/dbraw/zinc/39/07/06/569390706.db2.gz MZSCCFYXMJKNFF-UHFFFAOYSA-N 0 0 420.538 4.847 50 30 HJEARN Cc1ccc(OCc2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)c(C)c1 ZINC000027750201 569392969 /nfs/dbraw/zinc/39/29/69/569392969.db2.gz VDHOPMXIESIVJG-UHFFFAOYSA-N 0 0 422.916 4.722 50 30 HJEARN CC(=O)CSc1nc2c(c(-c3ccc4c(c3)OCO4)c1C#N)-c1ccccc1C2 ZINC000002439461 569400101 /nfs/dbraw/zinc/40/01/01/569400101.db2.gz QNOUXUQPBBZPOO-UHFFFAOYSA-N 0 0 400.459 4.601 50 30 HJEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O ZINC000012879503 569404483 /nfs/dbraw/zinc/40/44/83/569404483.db2.gz RPFIXSLQROBNSD-JCRYTKJOSA-N 0 0 400.386 4.822 50 30 biogenic HJEARN CNC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)cc1Cl ZINC000328593356 569415520 /nfs/dbraw/zinc/41/55/20/569415520.db2.gz BYKQIISMVVXTEE-GXTWGEPZSA-N 0 0 409.914 4.898 50 30 HJEARN O=C(COc1ccc(Oc2ccccn2)cc1)Nc1cc(Br)ccn1 ZINC000328595176 569415945 /nfs/dbraw/zinc/41/59/45/569415945.db2.gz NABZROGRMIZKPT-UHFFFAOYSA-N 0 0 400.232 4.698 50 30 HJEARN Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(C)c1 ZINC000019805640 569430533 /nfs/dbraw/zinc/43/05/33/569430533.db2.gz QUSONZYQMLNVOW-UHFFFAOYSA-N 0 0 404.520 4.728 50 30 HJEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCN1CCOCC1 ZINC000019816082 569430550 /nfs/dbraw/zinc/43/05/50/569430550.db2.gz YFQHDNPYDVBEAI-UHFFFAOYSA-N 0 0 401.535 4.712 50 30 HJEARN Cc1ccc(-c2cc3c4nnc(SCc5cccc(C#N)c5)n4ccn3n2)cc1C ZINC000067260631 571059596 /nfs/dbraw/zinc/05/95/96/571059596.db2.gz GVUNITSMZZIMHY-UHFFFAOYSA-N 0 0 410.506 4.825 50 30 HJEARN COc1cc(/C=C/c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc(OC)c1OC ZINC000008535358 571075130 /nfs/dbraw/zinc/07/51/30/571075130.db2.gz IEBHLILFKVHTRB-AUECHBEKSA-N 0 0 405.454 4.916 50 30 HJEARN O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000008645374 571098175 /nfs/dbraw/zinc/09/81/75/571098175.db2.gz NAHMMGGJBKFTTG-CFRMEGHHSA-N 0 0 421.375 4.795 50 30 HJEARN COC(=O)Nc1sc(N=NCc2cccc(OC)c2OC)nc1-c1cccs1 ZINC000008868392 571129648 /nfs/dbraw/zinc/12/96/48/571129648.db2.gz BISQRKFHGJBRRD-VXLYETTFSA-N 0 0 418.500 4.513 50 30 HJEARN N#Cc1ccc(-c2ccc(OC(=O)CCNC(=O)c3ccc(F)cc3Cl)cc2)cc1 ZINC000040128380 571179597 /nfs/dbraw/zinc/17/95/97/571179597.db2.gz DNIHZDLGPJQQRL-UHFFFAOYSA-N 0 0 422.843 4.743 50 30 HJEARN Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N(C)Cc3cccc(C#N)c3)c12 ZINC000040133025 571185714 /nfs/dbraw/zinc/18/57/14/571185714.db2.gz AQVRNQQWGYMNMM-UHFFFAOYSA-N 0 0 401.514 4.516 50 30 HJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008996943 571209071 /nfs/dbraw/zinc/20/90/71/571209071.db2.gz QCVOFMOOHNTACV-NRFANRHFSA-N 0 0 418.449 4.555 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009334130 571248850 /nfs/dbraw/zinc/24/88/50/571248850.db2.gz DVIUSHIVJRYLSY-OAQYLSRUSA-N 0 0 418.880 4.822 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 ZINC000009396767 571254714 /nfs/dbraw/zinc/25/47/14/571254714.db2.gz YJEVMORLABEFFX-UHFFFAOYSA-N 0 0 419.894 4.677 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O)c1ccc2c(c1)OCO2 ZINC000009419062 571256628 /nfs/dbraw/zinc/25/66/28/571256628.db2.gz IUZMCFDXELBBKL-NKVSQWTQSA-N 0 0 420.804 4.904 50 30 HJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nc3ccccc3[nH]2)c1C#N ZINC000009608549 571273419 /nfs/dbraw/zinc/27/34/19/571273419.db2.gz OMEURDOMDHQKDY-UHFFFAOYSA-N 0 0 421.551 4.694 50 30 HJEARN C=CCOC(=O)COc1cc2c(cc1C)oc(=O)cc2-c1cc2cccc(OC)c2o1 ZINC000009708083 571280925 /nfs/dbraw/zinc/28/09/25/571280925.db2.gz AKDYPGKBOYFNBI-UHFFFAOYSA-N 0 0 420.417 4.631 50 30 biogenic HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2cc(Cl)ccc2Cl)c1C#N ZINC000009797539 571285727 /nfs/dbraw/zinc/28/57/27/571285727.db2.gz CMQVVNRUYPFQNN-UHFFFAOYSA-N 0 0 418.280 4.942 50 30 HJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 ZINC000009969613 571293187 /nfs/dbraw/zinc/29/31/87/571293187.db2.gz SUWLPMNYWPCLLZ-FQEVSTJZSA-N 0 0 421.474 4.684 50 30 HJEARN O=S(=O)(N=C(Nc1ccccn1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000013122881 571308162 /nfs/dbraw/zinc/30/81/62/571308162.db2.gz AJISAZFKIUTHJF-UHFFFAOYSA-N 0 0 406.294 4.636 50 30 HJEARN COc1cc(/C=C2/CSC/C(=C/c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 ZINC000105632786 121743198 /nfs/dbraw/zinc/74/31/98/121743198.db2.gz YJELGOQBXQUBMU-OYUQAUEZSA-N 0 0 412.507 4.504 50 30 HJEARN Cc1cccc(C)c1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O ZINC000007615815 132325123 /nfs/dbraw/zinc/32/51/23/132325123.db2.gz AVZGOMAVNBIIEJ-UHFFFAOYSA-N 0 0 417.490 4.511 50 30 HJEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccnc1Cl ZINC000020721038 518612056 /nfs/dbraw/zinc/61/20/56/518612056.db2.gz YXCPQEOUZJWBQD-UHFFFAOYSA-N 0 0 412.873 4.676 50 30 HJEARN C=C(C)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c43)C2=O)o1 ZINC000051353973 518626400 /nfs/dbraw/zinc/62/64/00/518626400.db2.gz UYUAQWMKSBLWRL-UHFFFAOYSA-N 0 0 421.522 4.900 50 30 HJEARN C=CCN(C(=O)c1ccc(OCc2cccnc2)cc1)c1nc2c(s1)CCCC2 ZINC000040129720 518738415 /nfs/dbraw/zinc/73/84/15/518738415.db2.gz XZBUKGZFKGZBDP-UHFFFAOYSA-N 0 0 405.523 4.829 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)c1ccc(F)cc1 ZINC000035765442 518745979 /nfs/dbraw/zinc/74/59/79/518745979.db2.gz QGQGNHYLRPECON-UHFFFAOYSA-N 0 0 420.484 4.584 50 30 HJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H](C)Oc1cccc(C)c1 ZINC000007780919 518797583 /nfs/dbraw/zinc/79/75/83/518797583.db2.gz FGKMRUDEJBVLIH-INIZCTEOSA-N 0 0 411.889 4.681 50 30 HJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)c(Cl)cc4c3C)cc21 ZINC000032593378 518835083 /nfs/dbraw/zinc/83/50/83/518835083.db2.gz BXTTVIRITPXTCP-UHFFFAOYSA-N 0 0 410.857 4.867 50 30 HJEARN C=CCN1c2ccc(C(=O)NC3CCCCCC3)cc2-c2ccccc2S1(=O)=O ZINC000033271927 518874676 /nfs/dbraw/zinc/87/46/76/518874676.db2.gz PRLBBOXRGZDMDG-UHFFFAOYSA-N 0 0 410.539 4.501 50 30 HJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1C ZINC000037546739 518885850 /nfs/dbraw/zinc/88/58/50/518885850.db2.gz FQDJFCJKZAIIJD-UHFFFAOYSA-N 0 0 405.498 4.525 50 30 HJEARN C=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cc(C)cc(C)c2)C1=O ZINC000034737461 518910792 /nfs/dbraw/zinc/91/07/92/518910792.db2.gz PIEYJWRAGQBRKS-UHFFFAOYSA-N 0 0 406.530 4.752 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)c(F)c3)c(OC)c2)n1 ZINC000034712469 518946850 /nfs/dbraw/zinc/94/68/50/518946850.db2.gz NFJYMIRVMVQBMG-UHFFFAOYSA-N 0 0 416.449 4.592 50 30 HJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1 ZINC000065331174 519005410 /nfs/dbraw/zinc/00/54/10/519005410.db2.gz BZOZUBZKJLKGBE-KRWDZBQOSA-N 0 0 409.873 4.573 50 30 HJEARN C=CCSc1nc2ccccc2n1C(=O)COc1ccc(Br)cc1 ZINC000027025694 519081830 /nfs/dbraw/zinc/08/18/30/519081830.db2.gz HMGCTRHYWPCNTP-UHFFFAOYSA-N 0 0 403.301 4.796 50 30 HJEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3cccc(C(F)(F)F)c3)cs2)c1C ZINC000033019184 519122652 /nfs/dbraw/zinc/12/26/52/519122652.db2.gz PQEHQYRFCDZTNY-UHFFFAOYSA-N 0 0 420.460 4.874 50 30 HJEARN C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)o2)c(OC)c1 ZINC000000800741 519141521 /nfs/dbraw/zinc/14/15/21/519141521.db2.gz WQNLAVGRLIBIDT-UHFFFAOYSA-N 0 0 421.449 4.619 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CCCN1C(=O)CC ZINC000033317639 519144562 /nfs/dbraw/zinc/14/45/62/519144562.db2.gz XEMASCMAGOIEPF-QFIPXVFZSA-N 0 0 403.526 4.917 50 30 HJEARN C=CCn1c(SCC(=O)N(CCC)C2=CCCCC2)nnc1-c1ccoc1C ZINC000032719034 519199428 /nfs/dbraw/zinc/19/94/28/519199428.db2.gz KGQXPBOMCVMZSH-UHFFFAOYSA-N 0 0 400.548 4.821 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccncc1 ZINC000000892334 519222239 /nfs/dbraw/zinc/22/22/39/519222239.db2.gz PPYCAJIIUAMSGG-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN C=CCn1c(SCc2cc(Cl)c3c(c2)OCCCO3)nnc1-c1ccco1 ZINC000022069229 519239170 /nfs/dbraw/zinc/23/91/70/519239170.db2.gz VWDFMSSNUCDSGV-UHFFFAOYSA-N 0 0 403.891 4.831 50 30 HJEARN CC(C)c1cc(C(=O)OCc2cn3ccccc3c2C#N)c2cnn(C(C)C)c2n1 ZINC000032898806 519832791 /nfs/dbraw/zinc/83/27/91/519832791.db2.gz YGIRHSWXYYQNKZ-UHFFFAOYSA-N 0 0 401.470 4.617 50 30 HJEARN CC(C)c1cc(NC(=O)C(=O)Nc2ccnc(OCc3ccccc3)c2)n(C(C)C)n1 ZINC000328596770 519833069 /nfs/dbraw/zinc/83/30/69/519833069.db2.gz ZXIAKZGHUKSZGQ-UHFFFAOYSA-N 0 0 421.501 4.788 50 30 HJEARN CCCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000018088500 520319935 /nfs/dbraw/zinc/31/99/35/520319935.db2.gz VMRANUMFIOLMBH-WYPBWKFOSA-N 0 0 424.522 4.886 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000019847916 520498205 /nfs/dbraw/zinc/49/82/05/520498205.db2.gz FASGRLKMAYCTLT-LHSJRXKWSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036258197 520537479 /nfs/dbraw/zinc/53/74/79/520537479.db2.gz LSOOIHZGXSXXBA-MHWRWJLKSA-N 0 0 415.898 4.898 50 30 HJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C)c4)CC3)c2c1 ZINC000044167636 521308811 /nfs/dbraw/zinc/30/88/11/521308811.db2.gz RQRQYMXPGTXLLK-UHFFFAOYSA-N 0 0 414.509 4.669 50 30 HJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020646412 521648318 /nfs/dbraw/zinc/64/83/18/521648318.db2.gz URZLLKZTBAXXRQ-HMAPJEAMSA-N 0 0 411.498 4.648 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2C)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973017 521650596 /nfs/dbraw/zinc/65/05/96/521650596.db2.gz HQHDSTAOFUBKPX-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2F)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972870 521650851 /nfs/dbraw/zinc/65/08/51/521650851.db2.gz MBAQKTJAJJAKFC-UHFFFAOYSA-N 0 0 421.520 4.756 50 30 HJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1F ZINC000032671015 521963530 /nfs/dbraw/zinc/96/35/30/521963530.db2.gz OXSWUNIYODMUER-UYRXBGFRSA-N 0 0 403.409 4.758 50 30 HJEARN CN(C)[C@H](CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1Cl ZINC000023080327 522069671 /nfs/dbraw/zinc/06/96/71/522069671.db2.gz UPBSSVRCLPPHSP-MDRMPYQZSA-N 0 0 420.944 4.641 50 30 HJEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c2cc(OC)ccc21 ZINC000020624820 523303972 /nfs/dbraw/zinc/30/39/72/523303972.db2.gz AQFIOECKMYMLRL-FSJBWODESA-N 0 0 418.493 4.587 50 30 HJEARN COc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1Br ZINC000000940362 523458162 /nfs/dbraw/zinc/45/81/62/523458162.db2.gz KTXGOBQHTXCBAU-UFFVCSGVSA-N 0 0 417.332 4.532 50 30 HJEARN COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984365 523573423 /nfs/dbraw/zinc/57/34/23/523573423.db2.gz IVVDNIHBQSLDQB-UHFFFAOYSA-N 0 0 423.465 4.792 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)s1 ZINC000101315651 523665463 /nfs/dbraw/zinc/66/54/63/523665463.db2.gz SKAPESQAESKZGL-BMIZZYGASA-N 0 0 402.903 4.632 50 30 HJEARN CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100292130 523675048 /nfs/dbraw/zinc/67/50/48/523675048.db2.gz PUPSVXMHQDOHQP-IPYASVJSSA-N 0 0 406.385 4.668 50 30 HJEARN CCc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020575652 523961473 /nfs/dbraw/zinc/96/14/73/523961473.db2.gz HXPLJBIUADTJNL-ZHZULCJRSA-N 0 0 424.547 4.797 50 30 HJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1csc(-c2ccsc2)n1 ZINC000032776541 524035199 /nfs/dbraw/zinc/03/51/99/524035199.db2.gz HKRJYNCCFSQXPU-VXLYETTFSA-N 0 0 424.547 4.909 50 30 HJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c1 ZINC000033321198 524189485 /nfs/dbraw/zinc/18/94/85/524189485.db2.gz VXRPLCXGPRAOMD-NYHFZMIOSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1 ZINC000032984257 524401929 /nfs/dbraw/zinc/40/19/29/524401929.db2.gz LVQFFICNUUCAMG-UHFFFAOYSA-N 0 0 419.502 4.962 50 30 HJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc3sc4ccccc4n23)c1 ZINC000009545399 524410129 /nfs/dbraw/zinc/41/01/29/524410129.db2.gz BRCQPWNDFJIKDX-UHFFFAOYSA-N 0 0 421.551 4.600 50 30 HJEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3cccc(C)c3)S2(=O)=O)c1 ZINC000020132684 524410999 /nfs/dbraw/zinc/41/09/99/524410999.db2.gz QJWFXFFJHQWGIW-HAHDFKILSA-N 0 0 418.518 4.790 50 30 HJEARN COc1ccc(NC(=O)c2c(C)cccc2Br)cc1N1CCCC1=O ZINC000328594053 524449277 /nfs/dbraw/zinc/44/92/77/524449277.db2.gz LVVOVZMBIKCBFD-UHFFFAOYSA-N 0 0 403.276 4.529 50 30 HJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020558788 524486225 /nfs/dbraw/zinc/48/62/25/524486225.db2.gz RVIDGXBUSYJAHW-HYARGMPZSA-N 0 0 422.481 4.620 50 30 HJEARN Cc1cccc(NC(=O)NC(O/N=C(\Cl)C(C)C)(C(F)(F)F)C(F)(F)F)n1 ZINC000100702821 524627131 /nfs/dbraw/zinc/62/71/31/524627131.db2.gz WKRDFLVUAONUEG-MRUKODCESA-N 0 0 420.741 4.557 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1 ZINC000017090252 525229157 /nfs/dbraw/zinc/22/91/57/525229157.db2.gz DDXQAMMDPGLRNQ-YOEHRIQHSA-N 0 0 415.411 4.718 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)cc1OC ZINC000028052507 525234328 /nfs/dbraw/zinc/23/43/28/525234328.db2.gz JFWCYHYDRRAKST-SBUREZEXSA-N 0 0 416.477 4.958 50 30 HJEARN COc1ccc2c(C)c(CCC(=O)Nc3ccccc3SCCC#N)c(=O)oc2c1 ZINC000078669045 525496634 /nfs/dbraw/zinc/49/66/34/525496634.db2.gz WEMYYYUPNIKJKO-UHFFFAOYSA-N 0 0 422.506 4.687 50 30 HJEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccc(Cl)cc1Cl ZINC000239165313 526389611 /nfs/dbraw/zinc/38/96/11/526389611.db2.gz NXSJVFVMJVTNOG-UHFFFAOYSA-N 0 0 418.136 5.730 50 30 HJEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1ccc(Cl)cc1Cl ZINC000009292786 526390374 /nfs/dbraw/zinc/39/03/74/526390374.db2.gz DHOOXYHWCSDHKW-UFFVCSGVSA-N 0 0 415.309 4.813 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccco1 ZINC000009281955 526443334 /nfs/dbraw/zinc/44/33/34/526443334.db2.gz GZJWGRJXUBUBGW-ZDLGFXPLSA-N 0 0 411.207 4.878 50 30 HJEARN N#CCCn1c2ccccc2nc1SCCOc1ccc(Br)cc1 ZINC000008725513 526466393 /nfs/dbraw/zinc/46/63/93/526466393.db2.gz KCFWNVXKBDMRHC-UHFFFAOYSA-N 0 0 402.317 4.884 50 30 HJEARN N#CCc1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000020079931 526482942 /nfs/dbraw/zinc/48/29/42/526482942.db2.gz HHFONLQFHLCPSN-UHFFFAOYSA-N 0 0 402.294 4.808 50 30 HJEARN N#Cc1cccc(COc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1 ZINC000032289378 526711323 /nfs/dbraw/zinc/71/13/23/526711323.db2.gz KWHUYPCJUNZURZ-UHFFFAOYSA-N 0 0 407.813 4.951 50 30 HJEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000018222421 527023022 /nfs/dbraw/zinc/02/30/22/527023022.db2.gz YSYVWXUWTCHSJG-YUNKPMOVSA-N 0 0 412.827 4.625 50 30 HJEARN Cn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCCC3)C2=O)c2ccccc21 ZINC000028182438 527144866 /nfs/dbraw/zinc/14/48/66/527144866.db2.gz QQQRMOCVPMLHGQ-UCQKPKSFSA-N 0 0 402.494 4.876 50 30 HJEARN O=C(Nc1ccc(F)cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576100 527203689 /nfs/dbraw/zinc/20/36/89/527203689.db2.gz UKBXDHBGQIQHQK-QMMMGPOBSA-N 0 0 423.153 4.799 50 30 HJEARN O=C(C=C(Nc1ccccc1)c1ccccc1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 ZINC000033662043 527593187 /nfs/dbraw/zinc/59/31/87/527593187.db2.gz GTLZYHQTEOODGS-RCCKNPSSSA-N 0 0 411.421 4.511 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1C)Nc1ccc(C(C)C)cc1 ZINC000032972673 527629533 /nfs/dbraw/zinc/62/95/33/527629533.db2.gz IAKJUCLQVRIQBH-UHFFFAOYSA-N 0 0 417.557 4.867 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1cc(C)cc(C)c1 ZINC000032972355 527629538 /nfs/dbraw/zinc/62/95/38/527629538.db2.gz LHDFLTQGBKVQLR-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000000626756 557022923 /nfs/dbraw/zinc/02/29/23/557022923.db2.gz CBHUPQKPSPNOPN-QHCPKHFHSA-N 0 0 408.542 4.596 50 30 HJEARN Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1I ZINC000000669846 557048143 /nfs/dbraw/zinc/04/81/43/557048143.db2.gz AGAVPDIMBDDOOT-CAOOACKPSA-N 0 0 400.603 4.912 50 30 HJEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2 ZINC000000808770 557087185 /nfs/dbraw/zinc/08/71/85/557087185.db2.gz MJWAXLKABQMJOB-GKVSMKOHSA-N 0 0 411.461 4.790 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000844340 557098639 /nfs/dbraw/zinc/09/86/39/557098639.db2.gz KHNDRMHHYLGKJF-XMMPIXPASA-N 0 0 401.506 4.749 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000849843 557100726 /nfs/dbraw/zinc/10/07/26/557100726.db2.gz HVSAVGXUSWOHLP-QFIPXVFZSA-N 0 0 405.454 4.758 50 30 HJEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000853730 557101867 /nfs/dbraw/zinc/10/18/67/557101867.db2.gz PFISDCZQAMSTEK-DVECYGJZSA-N 0 0 417.505 4.620 50 30 HJEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1N1CCOCC1 ZINC000000855651 557102438 /nfs/dbraw/zinc/10/24/38/557102438.db2.gz IQKDWMBQJLNBGK-UHFFFAOYSA-N 0 0 420.310 4.886 50 30 HJEARN COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(OC)c1OC ZINC000001136442 557201455 /nfs/dbraw/zinc/20/14/55/557201455.db2.gz MNZXZLYCEMFXKM-DHDCSXOGSA-N 0 0 401.509 4.616 50 30 HJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 ZINC000001155397 557213397 /nfs/dbraw/zinc/21/33/97/557213397.db2.gz WPTQICJPHQLQEJ-FQEVSTJZSA-N 0 0 420.490 4.713 50 30 HJEARN O=C1N/C(=N\N=C\c2ccccc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000001183012 557232076 /nfs/dbraw/zinc/23/20/76/557232076.db2.gz BUAXLEZGHRBUPI-MQEPLNOPSA-N 0 0 411.836 4.523 50 30 HJEARN CCOc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)ccc1O ZINC000001242609 557250822 /nfs/dbraw/zinc/25/08/22/557250822.db2.gz BUCJYGIXKBNZQW-QFIPXVFZSA-N 0 0 403.482 4.799 50 30 HJEARN COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 ZINC000001300855 557254324 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ZINC000013878745 558889793 /nfs/dbraw/zinc/88/97/93/558889793.db2.gz GWWLDOJGGFDGML-UHFFFAOYSA-N 0 0 405.564 4.654 50 30 HJEARN COc1cc(OC)cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c1 ZINC000004684654 558895066 /nfs/dbraw/zinc/89/50/66/558895066.db2.gz PKTAWXAYXFYOBC-QFIPXVFZSA-N 0 0 403.482 4.712 50 30 HJEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000004712937 558918033 /nfs/dbraw/zinc/91/80/33/558918033.db2.gz LARSDFPJIOBFHA-VDSIAQTOSA-N 0 0 415.518 4.776 50 30 HJEARN CSc1ccc([C@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc(F)c(F)c2F)cc1 ZINC000058308605 558918727 /nfs/dbraw/zinc/91/87/27/558918727.db2.gz GEZLXIIWSKFSOD-SFHVURJKSA-N 0 0 419.424 4.705 50 30 HJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 ZINC000019624865 558947014 /nfs/dbraw/zinc/94/70/14/558947014.db2.gz CYUINZOEDHVJPJ-GSMBIVSISA-N 0 0 416.521 4.785 50 30 HJEARN Cc1ccc(C(=N\c2ccccc2)/N=c2\sc(C#N)c(N)n2-c2ccccc2)cc1 ZINC000004747666 559046046 /nfs/dbraw/zinc/04/60/46/559046046.db2.gz IMPLLUSUFPRGFN-YFMKTMAWSA-N 0 0 409.518 4.980 50 30 HJEARN Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccccc2)cc1 ZINC000004795051 559066279 /nfs/dbraw/zinc/06/62/79/559066279.db2.gz LPKONZWQTLNHSI-VYVDHXHBSA-N 0 0 414.556 4.691 50 30 HJEARN CCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464929 559118937 /nfs/dbraw/zinc/11/89/37/559118937.db2.gz NFBLEPZIZAUJLG-JHHKTYBCSA-N 0 0 412.511 4.814 50 30 HJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(C)=O)c1)C2=O ZINC000097950836 559124840 /nfs/dbraw/zinc/12/48/40/559124840.db2.gz TUAUCCMXLLKNAH-UHFFFAOYSA-N 0 0 407.466 4.817 50 30 HJEARN CCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O ZINC000103687228 559156836 /nfs/dbraw/zinc/15/68/36/559156836.db2.gz MUFYLDXTAFDZRE-UHFFFAOYSA-N 0 0 409.143 4.840 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1C ZINC000103715723 559156923 /nfs/dbraw/zinc/15/69/23/559156923.db2.gz HVMCJDQTARNRPF-ZPKJPUMHSA-N 0 0 423.538 4.540 50 30 HJEARN CCOc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1 ZINC000014672325 559171869 /nfs/dbraw/zinc/17/18/69/559171869.db2.gz WVJLDXGLAQKEMF-LBPRGKRZSA-N 0 0 409.433 4.799 50 30 HJEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(F)cc1 ZINC000023379257 559173535 /nfs/dbraw/zinc/17/35/35/559173535.db2.gz QRJJWEHWZMCOOO-UHFFFAOYSA-N 0 0 403.457 4.808 50 30 HJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O ZINC000004910448 559202091 /nfs/dbraw/zinc/20/20/91/559202091.db2.gz MGXQTSPMAYEXJJ-HXUWFJFHSA-N 0 0 403.526 4.624 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1c(F)cccc1Cl ZINC000004918191 559204533 /nfs/dbraw/zinc/20/45/33/559204533.db2.gz SXZILRUKYUQYNK-HRAATJIYSA-N 0 0 402.849 4.807 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1c(F)cccc1Cl ZINC000004918203 559204541 /nfs/dbraw/zinc/20/45/41/559204541.db2.gz SXZILRUKYUQYNK-IIBYNOLFSA-N 0 0 402.849 4.807 50 30 HJEARN Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N/N=C/c1ccc(Br)cc1 ZINC000004940559 559213569 /nfs/dbraw/zinc/21/35/69/559213569.db2.gz FDVJVUIVSRXKPI-QAEBVTEASA-N 0 0 416.344 4.612 50 30 HJEARN COc1cc(-c2cc(NC(=Nc3ccccc3C)SC)[nH]n2)cc(OC)c1OC ZINC000004943051 559214135 /nfs/dbraw/zinc/21/41/35/559214135.db2.gz XOQDQIKFAOFZFR-UHFFFAOYSA-N 0 0 412.515 4.874 50 30 HJEARN O=C(NOC(=O)c1c(F)cccc1Cl)c1sc2cc(F)ccc2c1Cl ZINC000004948786 559214766 /nfs/dbraw/zinc/21/47/66/559214766.db2.gz WZMVRLLACKDZOL-UHFFFAOYSA-N 0 0 402.205 4.988 50 30 HJEARN Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)c(NC=C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100751370 559262896 /nfs/dbraw/zinc/26/28/96/559262896.db2.gz WMKWQDJLKQQOHK-UHFFFAOYSA-N 0 0 422.525 4.503 50 30 HJEARN C=CCSc1nnc(-c2cnn(-c3ccccc3)c2N)n1-c1ccc(Cl)cc1 ZINC000002585258 559280362 /nfs/dbraw/zinc/28/03/62/559280362.db2.gz KRYFAXZIRVDURW-UHFFFAOYSA-N 0 0 408.918 4.634 50 30 HJEARN CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)sc2c1 ZINC000005265152 560553505 /nfs/dbraw/zinc/55/35/05/560553505.db2.gz CXCPFQDUUNJYDK-UHFFFAOYSA-N 0 0 414.490 4.809 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N(C)Cc3ccccc3)c(=O)oc2c1 ZINC000062001601 560565779 /nfs/dbraw/zinc/56/57/79/560565779.db2.gz IHWTXXUEWKSGRU-UHFFFAOYSA-N 0 0 405.494 4.648 50 30 biogenic HJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cccc(OC)c1OC ZINC000005456099 560591389 /nfs/dbraw/zinc/59/13/89/560591389.db2.gz SLBQVXGXJSRUEL-VULFUBBASA-N 0 0 413.481 4.693 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000005483520 560596553 /nfs/dbraw/zinc/59/65/53/560596553.db2.gz UPTFFNONMZWBJJ-FQEVSTJZSA-N 0 0 405.837 4.829 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000005483826 560596652 /nfs/dbraw/zinc/59/66/52/560596652.db2.gz UPTFFNONMZWBJJ-HXUWFJFHSA-N 0 0 405.837 4.829 50 30 HJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1C ZINC000004766970 560608609 /nfs/dbraw/zinc/60/86/09/560608609.db2.gz ZQPHBVPZVSGUCU-UHFFFAOYSA-N 0 0 401.677 4.686 50 30 HJEARN CC[C@H](C)CCCNc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1 ZINC000005560216 560611450 /nfs/dbraw/zinc/61/14/50/560611450.db2.gz OLDIKAXUHAIWAL-INIZCTEOSA-N 0 0 417.604 4.815 50 30 HJEARN CO/N=C/C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(-c2ccccc2)cc1 ZINC000005660043 560641718 /nfs/dbraw/zinc/64/17/18/560641718.db2.gz HVAVZYCPMNZKBG-KOVWYDNOSA-N 0 0 402.410 4.545 50 30 HJEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\Cc1ccccc1 ZINC000100499491 560724926 /nfs/dbraw/zinc/72/49/26/560724926.db2.gz HRDPRTLZKJAGFY-BEIQUOEZSA-N 0 0 423.563 4.724 50 30 HJEARN CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)Oc1ccccc1 ZINC000100879070 560761872 /nfs/dbraw/zinc/76/18/72/560761872.db2.gz WBGZVNKYWLURRQ-UHFFFAOYSA-N 0 0 418.621 4.731 50 30 HJEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1OC ZINC000018197513 560782030 /nfs/dbraw/zinc/78/20/30/560782030.db2.gz JWDQVHDUBLZOPQ-QFIPXVFZSA-N 0 0 407.466 4.633 50 30 HJEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)O2 ZINC000018196559 560782732 /nfs/dbraw/zinc/78/27/32/560782732.db2.gz YULUIVBXCJEZBE-XMMPIXPASA-N 0 0 413.521 4.837 50 30 HJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2n[nH]c(C)c2[C@H]3c2ccccc2)cc1OC ZINC000018200077 560782988 /nfs/dbraw/zinc/78/29/88/560782988.db2.gz KIWFBUFPDIZXDP-GAJHUEQPSA-N 0 0 415.493 4.694 50 30 HJEARN COc1ccccc1C[C@](C#N)(CC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 ZINC000005696281 560786356 /nfs/dbraw/zinc/78/63/56/560786356.db2.gz KIKOCKUOXSSERS-RUZDIDTESA-N 0 0 410.477 4.604 50 30 HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1 ZINC000101284939 560790605 /nfs/dbraw/zinc/79/06/05/560790605.db2.gz WLPAGCYFJUKPJF-OAQYLSRUSA-N 0 0 411.550 4.537 50 30 HJEARN COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c([N+](=O)[O-])c1 ZINC000101550803 560797102 /nfs/dbraw/zinc/79/71/02/560797102.db2.gz XKVATFFBIDHZDU-ZUBIIHIGSA-N 0 0 411.483 4.863 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2Cl)cc1 ZINC000102507765 560812863 /nfs/dbraw/zinc/81/28/63/560812863.db2.gz FLJYAFNKUGPIJR-YDJIHCHBSA-N 0 0 407.853 4.863 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102806414 560827248 /nfs/dbraw/zinc/82/72/48/560827248.db2.gz ODZZNUSRHZDEKB-WOOAAIBNSA-N 0 0 408.479 4.794 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102801423 560828665 /nfs/dbraw/zinc/82/86/65/560828665.db2.gz RGHSAHLQWHXAHA-HOGKFDNTSA-N 0 0 423.509 4.711 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102929082 560834657 /nfs/dbraw/zinc/83/46/57/560834657.db2.gz PDXKKTUOAPRPFK-ZHHPLPSFSA-N 0 0 415.464 4.799 50 30 HJEARN COc1ccc([C@@H]2C3=C(NC4=C2C(=O)CCC4)c2ccccc2C3=O)c(OC)c1OC ZINC000104123075 560848396 /nfs/dbraw/zinc/84/83/96/560848396.db2.gz NKINMAASYAVAKC-IBGZPJMESA-N 0 0 417.461 4.854 50 30 HJEARN O=C(N=C(NCc1ccccn1)Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1 ZINC000046126352 568428606 /nfs/dbraw/zinc/42/86/06/568428606.db2.gz DIQZRRKVLIDLSP-UHFFFAOYSA-N 0 0 416.378 4.638 50 30 HJEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C(C)C)c2)c1 ZINC000046126949 568428690 /nfs/dbraw/zinc/42/86/90/568428690.db2.gz RDPZULMUEZJDTF-UHFFFAOYSA-N 0 0 402.498 4.612 50 30 HJEARN O=C(N=C(NCc1ccccn1)Nc1cccc(C(F)(F)F)c1)c1cccc(F)c1 ZINC000046126873 568428703 /nfs/dbraw/zinc/42/87/03/568428703.db2.gz FAMJMZCVAZFPRO-UHFFFAOYSA-N 0 0 416.378 4.638 50 30 HJEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046128126 568428894 /nfs/dbraw/zinc/42/88/94/568428894.db2.gz FTBWCJVXPBQPGL-UHFFFAOYSA-N 0 0 410.880 4.835 50 30 HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006003433 568454638 /nfs/dbraw/zinc/45/46/38/568454638.db2.gz SLGPVFHCTYGSCA-PXAZEXFGSA-N 0 0 413.543 4.763 50 30 HJEARN CCOC(=O)c1c(C)c(C)sc1/N=C/c1ccc([N+](=O)[O-])cc1Br ZINC000000652766 568459334 /nfs/dbraw/zinc/45/93/34/568459334.db2.gz SYXXWWWFVAGWMS-QGMBQPNBSA-N 0 0 411.277 4.963 50 30 HJEARN C=CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000006890835 568463348 /nfs/dbraw/zinc/46/33/48/568463348.db2.gz LFMODBDTVPBAEJ-YALBQKEFSA-N 0 0 421.566 4.758 50 30 HJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2CC)c1 ZINC000008131642 568491309 /nfs/dbraw/zinc/49/13/09/568491309.db2.gz GBSSWOWGBAQDLP-UHFFFAOYSA-N 0 0 420.534 4.883 50 30 HJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1OC ZINC000604404976 568492537 /nfs/dbraw/zinc/49/25/37/568492537.db2.gz NBCUCTBPQIYQFM-UWOKGBPVSA-N 0 0 408.450 4.759 50 30 biogenic HJEARN N#Cc1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 ZINC000000827040 568497926 /nfs/dbraw/zinc/49/79/26/568497926.db2.gz GDZPZNINUIHBAR-UHFFFAOYSA-N 0 0 413.384 4.601 50 30 HJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000002853092 568510049 /nfs/dbraw/zinc/51/00/49/568510049.db2.gz POWSQXOXNKVZHE-OAHLLOKOSA-N 0 0 412.946 4.754 50 30 HJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000020503221 568619479 /nfs/dbraw/zinc/61/94/79/568619479.db2.gz PERZMGDPVFJTBK-QHCPKHFHSA-N 0 0 423.582 4.891 50 30 HJEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cn3cc(Cl)cn3)o1)CCCCC2 ZINC000020615784 568636497 /nfs/dbraw/zinc/63/64/97/568636497.db2.gz XOMOFTOLHNFASJ-UHFFFAOYSA-N 0 0 400.891 4.632 50 30 HJEARN CCOc1c(Br)cc(/C=C\C(=O)c2c(C)nn(CC)c2C)cc1OC ZINC000096134009 568702239 /nfs/dbraw/zinc/70/22/39/568702239.db2.gz OVYKTSPZWGRDOQ-HJWRWDBZSA-N 0 0 407.308 4.586 50 30 HJEARN N#Cc1c(SCC(=O)NCc2ccccc2)nc2c(c1C(F)(F)F)CCCCC2 ZINC000000971485 568759190 /nfs/dbraw/zinc/75/91/90/568759190.db2.gz LWPNHNQLHKMURV-UHFFFAOYSA-N 0 0 419.472 4.649 50 30 HJEARN Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1C=C(O)c1ccccc1 ZINC000000975378 568759546 /nfs/dbraw/zinc/75/95/46/568759546.db2.gz KJFSXPMKEYQRHM-UHFFFAOYSA-N 0 0 400.503 4.971 50 30 HJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2)c1C ZINC000002630026 568790436 /nfs/dbraw/zinc/79/04/36/568790436.db2.gz XCVPPWHVZTYZFI-UHFFFAOYSA-N 0 0 403.478 4.910 50 30 HJEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(C(F)F)cc(C(F)F)n3n1)CCCC2 ZINC000002790874 568809374 /nfs/dbraw/zinc/80/93/74/568809374.db2.gz MNYMLAZEETVFSA-UHFFFAOYSA-N 0 0 423.395 4.669 50 30 HJEARN N#Cc1c2c(sc1NC(=O)c1ccn(COc3ccccc3F)n1)CCCCC2 ZINC000002798091 568809612 /nfs/dbraw/zinc/80/96/12/568809612.db2.gz SVYXNDQZLSWROV-UHFFFAOYSA-N 0 0 410.474 4.513 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]21C ZINC000257348972 568817755 /nfs/dbraw/zinc/81/77/55/568817755.db2.gz KKMYMCYFRPKELI-KTUAXAEYSA-N 0 0 404.591 4.583 50 30 HJEARN C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000005917242 568829692 /nfs/dbraw/zinc/82/96/92/568829692.db2.gz GJIYMPRKRMFZJU-CPNJWEJPSA-N 0 0 413.520 4.674 50 30 HJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccccc1F ZINC000006000239 568834783 /nfs/dbraw/zinc/83/47/83/568834783.db2.gz UUSHAYPCNPJRGM-IBGZPJMESA-N 0 0 415.848 4.642 50 30 HJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006005308 568835058 /nfs/dbraw/zinc/83/50/58/568835058.db2.gz MCHHEGPADYVLIZ-ZBEGNZNMSA-N 0 0 415.584 4.923 50 30 HJEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)cc2Cl)cs1 ZINC000029823392 568836521 /nfs/dbraw/zinc/83/65/21/568836521.db2.gz XHISSOSIVOKVNW-LLVKDONJSA-N 0 0 401.850 4.880 50 30 HJEARN Cc1ccccc1-n1c2nc(SCC#N)n(-c3ccccc3)c(=O)c2sc1=S ZINC000003026570 568841509 /nfs/dbraw/zinc/84/15/09/568841509.db2.gz QIHFFRIPUNJARD-UHFFFAOYSA-N 0 0 422.560 4.891 50 30 HJEARN N#Cc1cccc(C(=O)CSc2ccc(-c3cccc(Br)c3)nn2)c1 ZINC000057486365 568842193 /nfs/dbraw/zinc/84/21/93/568842193.db2.gz XGQNXUNQKQDGBJ-UHFFFAOYSA-N 0 0 410.296 4.753 50 30 HJEARN COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1Cl ZINC000003050437 568850788 /nfs/dbraw/zinc/85/07/88/568850788.db2.gz NDZQYGOSURFURV-FSJBWODESA-N 0 0 416.909 4.658 50 30 HJEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000012548801 568851861 /nfs/dbraw/zinc/85/18/61/568851861.db2.gz JYVUTBGTHHNDSY-VWLOTQADSA-N 0 0 421.504 4.746 50 30 HJEARN CN(Cc1cccc(C#N)c1)C(=O)COc1ccc2ccccc2c1Br ZINC000029975265 568854269 /nfs/dbraw/zinc/85/42/69/568854269.db2.gz RMSWMHSKLNGHGP-UHFFFAOYSA-N 0 0 409.283 4.511 50 30 HJEARN N#C[C@]1([N+](=O)[O-])[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000230218875 568855053 /nfs/dbraw/zinc/85/50/53/568855053.db2.gz LJZAIKHZLGVBQT-OSNGURLVSA-N 0 0 421.456 4.602 50 30 HJEARN Cc1ccc(OCC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1 ZINC000003183098 568860240 /nfs/dbraw/zinc/86/02/40/568860240.db2.gz WMWWDSJBCQTCBA-UHFFFAOYSA-N 0 0 413.451 4.582 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)cc1 ZINC000003641102 568865538 /nfs/dbraw/zinc/86/55/38/568865538.db2.gz LRCCWQFESXSEFI-SFHVURJKSA-N 0 0 424.294 4.581 50 30 HJEARN Cc1ccc(/S(=N/OS(=O)(=O)c2ccc(C)cc2)N(C)c2ccccc2)cc1 ZINC000004533225 568908269 /nfs/dbraw/zinc/90/82/69/568908269.db2.gz XALFUSRZYPQFIB-UHFFFAOYSA-N 0 0 414.552 4.836 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@H](C1=Cc2ccccc2OC1)CC(=O)O3 ZINC000218068894 568925119 /nfs/dbraw/zinc/92/51/19/568925119.db2.gz UOWGLVOJIJHWBK-QSLAWHRQSA-N 0 0 423.424 4.567 50 30 biogenic HJEARN CC(C)CC(=O)O/N=C1/c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000001401148 568926706 /nfs/dbraw/zinc/92/67/06/568926706.db2.gz QNXMBAMYXRKVBZ-NMWGTECJSA-N 0 0 405.281 4.834 50 30 HJEARN COC(=O)COc1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000001426200 568936525 /nfs/dbraw/zinc/93/65/25/568936525.db2.gz ALGZXRPIRUENRK-UHFFFAOYSA-N 0 0 418.474 4.514 50 30 HJEARN Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)C[C@H](C)c1ccccc1 ZINC000084093510 568937330 /nfs/dbraw/zinc/93/73/30/568937330.db2.gz WGHJQBKMBWRSSM-KRWDZBQOSA-N 0 0 407.495 4.599 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004066718 568937627 /nfs/dbraw/zinc/93/76/27/568937627.db2.gz FUDSKTNZQNSESU-HSZRJFAPSA-N 0 0 406.570 4.866 50 30 HJEARN COc1cc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000001423022 568938405 /nfs/dbraw/zinc/93/84/05/568938405.db2.gz WMDWVFGXDUODCU-GOSISDBHSA-N 0 0 406.478 4.948 50 30 HJEARN CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\Cc1ccccc1 ZINC000004107845 568943620 /nfs/dbraw/zinc/94/36/20/568943620.db2.gz HYXHJLGCHQFGLU-HSHHTGOPSA-N 0 0 401.944 4.812 50 30 HJEARN CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)sc2c1 ZINC000004273177 568957670 /nfs/dbraw/zinc/95/76/70/568957670.db2.gz ZLECFWMVFLAXRM-UHFFFAOYSA-N 0 0 414.490 4.809 50 30 HJEARN COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000004273302 568957796 /nfs/dbraw/zinc/95/77/96/568957796.db2.gz SSIMQXGQNYOUGF-UHFFFAOYSA-N 0 0 414.490 4.727 50 30 HJEARN COc1ccccc1-c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)CCCC1=N2 ZINC000004279843 568958563 /nfs/dbraw/zinc/95/85/63/568958563.db2.gz FPNDSCQXCRPXFE-HXUWFJFHSA-N 0 0 406.873 4.629 50 30 HJEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000003636883 568963227 /nfs/dbraw/zinc/96/32/27/568963227.db2.gz RVHHZEWDBLTWCO-MJGOQNOKSA-N 0 0 412.555 4.752 50 30 HJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1ccccc1 ZINC000066437810 568971030 /nfs/dbraw/zinc/97/10/30/568971030.db2.gz YJKJTBYXHQBEBD-UHFFFAOYSA-N 0 0 400.457 4.748 50 30 HJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)c2ccccc2)c1 ZINC000012798089 568976395 /nfs/dbraw/zinc/97/63/95/568976395.db2.gz FNMVCMZGBOLKKL-UHFFFAOYSA-N 0 0 420.534 4.735 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)c1C ZINC000006060511 568990123 /nfs/dbraw/zinc/99/01/23/568990123.db2.gz LXHQNRYXTUMETA-UHFFFAOYSA-N 0 0 416.934 4.713 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H](C)NC(=O)c1ccco1 ZINC000011667254 568992271 /nfs/dbraw/zinc/99/22/71/568992271.db2.gz QGABOLSVFBIZKQ-SFHVURJKSA-N 0 0 415.493 4.928 50 30 HJEARN C=CCC1(CC=C)CCCCN1C(=O)[C@H]1CCC(=O)N(CCCc2ccccc2)C1 ZINC000011933167 568992652 /nfs/dbraw/zinc/99/26/52/568992652.db2.gz IEACOKSICMRRRM-QHCPKHFHSA-N 0 0 408.586 4.761 50 30 HJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)CCC3)cc1OC ZINC000008343356 568994023 /nfs/dbraw/zinc/99/40/23/568994023.db2.gz AQLLPKKBRUMPSY-QHCPKHFHSA-N 0 0 421.537 4.570 50 30 HJEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc1Br ZINC000016995111 569005138 /nfs/dbraw/zinc/00/51/38/569005138.db2.gz IVBFFFBVKTZVEU-DJKKODMXSA-N 0 0 423.723 4.541 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000002334259 569007218 /nfs/dbraw/zinc/00/72/18/569007218.db2.gz KKCMOALSEYSLRI-UHFFFAOYSA-N 0 0 404.948 4.501 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(F)cc1 ZINC000002440526 569007365 /nfs/dbraw/zinc/00/73/65/569007365.db2.gz SNWATWNQFXDTSI-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C=C(Cl)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 ZINC000006141238 569014288 /nfs/dbraw/zinc/01/42/88/569014288.db2.gz YLHYYMAKODWKIH-UHFFFAOYSA-N 0 0 411.708 4.645 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000006149618 569015043 /nfs/dbraw/zinc/01/50/43/569015043.db2.gz RNZCVRXFHPCWIC-JOCHJYFZSA-N 0 0 423.509 4.868 50 30 HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COc3cccc(Br)c3)sc2C1 ZINC000001771089 569052341 /nfs/dbraw/zinc/05/23/41/569052341.db2.gz KZYAHZWBQDYPPW-LLVKDONJSA-N 0 0 405.317 4.525 50 30 HJEARN CC[C@H]1CCc2c(sc(/N=C/c3cc(OC)ccc3OC)c2C(=O)NC2CC2)C1 ZINC000006450036 569053072 /nfs/dbraw/zinc/05/30/72/569053072.db2.gz MKROZJRUVPHTDA-KIQCMGJBSA-N 0 0 412.555 4.923 50 30 HJEARN C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000257356747 569059198 /nfs/dbraw/zinc/05/91/98/569059198.db2.gz KANGXSZHHWDHIV-REWAEFOZSA-N 0 0 400.559 4.757 50 30 HJEARN Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c(C)c1 ZINC000064473722 569063827 /nfs/dbraw/zinc/06/38/27/569063827.db2.gz QRJWLDIUDPRUFL-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN COc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1 ZINC000064473806 569063861 /nfs/dbraw/zinc/06/38/61/569063861.db2.gz XBTFJVILIPOGLV-UHFFFAOYSA-N 0 0 420.900 4.624 50 30 HJEARN O=C1Nc2ccc(F)cc2/C1=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000016672989 569070110 /nfs/dbraw/zinc/07/01/10/569070110.db2.gz QCWYHWFOGKQAHG-OICHLTCNSA-N 0 0 415.449 4.957 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc(CC)cc2c1=O ZINC000006648569 569080973 /nfs/dbraw/zinc/08/09/73/569080973.db2.gz VTZRTIQZBHPQDE-UHFFFAOYSA-N 0 0 413.568 4.554 50 30 HJEARN C=CCN(Cc1nccn1Cc1c(F)cccc1Cl)C(=O)c1ccc(F)cc1 ZINC000006689850 569089347 /nfs/dbraw/zinc/08/93/47/569089347.db2.gz ZKFVGDHDMLWFOR-UHFFFAOYSA-N 0 0 401.844 4.691 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000006732468 569103486 /nfs/dbraw/zinc/10/34/86/569103486.db2.gz VCRRPOBYYREAAF-FQEVSTJZSA-N 0 0 406.873 4.629 50 30 HJEARN Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2ccc(C)cc2Cl)c1C#N ZINC000006850474 569154108 /nfs/dbraw/zinc/15/41/08/569154108.db2.gz JXDVVFJWYILKLN-UHFFFAOYSA-N 0 0 410.930 4.886 50 30 HJEARN CCc1nc2ccccc2c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C ZINC000007007542 569200275 /nfs/dbraw/zinc/20/02/75/569200275.db2.gz OQLBBJSCZKMWDZ-UHFFFAOYSA-N 0 0 415.493 4.518 50 30 HJEARN C=CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1 ZINC000007148595 569226308 /nfs/dbraw/zinc/22/63/08/569226308.db2.gz MRBBIRWIHUOMGV-HXUWFJFHSA-N 0 0 404.539 4.587 50 30 HJEARN Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C\c1ccc(Br)cc1 ZINC000013598595 569256549 /nfs/dbraw/zinc/25/65/49/569256549.db2.gz FDVJVUIVSRXKPI-WNSZDWCQSA-N 0 0 416.344 4.612 50 30 HJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017123228 569275099 /nfs/dbraw/zinc/27/50/99/569275099.db2.gz QXWRWFOLMRDSIK-JYFCICGUSA-N 0 0 411.457 4.878 50 30 biogenic HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252590538 569295037 /nfs/dbraw/zinc/29/50/37/569295037.db2.gz ATCKTMGMHKHEEW-SFHVURJKSA-N 0 0 415.946 4.937 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252611755 569300453 /nfs/dbraw/zinc/30/04/53/569300453.db2.gz INAVTWYUQVZHJY-SFHVURJKSA-N 0 0 415.946 4.937 50 30 HJEARN Cc1cccc(Nc2nnc(SCC(=O)Nc3sccc3C#N)s2)c1C ZINC000007742247 569305996 /nfs/dbraw/zinc/30/59/96/569305996.db2.gz MHABHRAQAZAEKW-UHFFFAOYSA-N 0 0 401.542 4.563 50 30 HJEARN c1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000252624562 569309778 /nfs/dbraw/zinc/30/97/78/569309778.db2.gz PQRVJZMSNYDHDV-UHFFFAOYSA-N 0 0 412.501 4.533 50 30 HJEARN COc1ccccc1N1C(=O)/C(=C/c2ccco2)SC1=NC(=O)c1ccccc1 ZINC000252624944 569309853 /nfs/dbraw/zinc/30/98/53/569309853.db2.gz PYUSLNPDHXOUKS-NPPZMEKISA-N 0 0 404.447 4.606 50 30 HJEARN Ic1ccc(C=Nc2c(-c3ccco3)nc3ccccn32)cc1 ZINC000252641296 569318672 /nfs/dbraw/zinc/31/86/72/569318672.db2.gz ZBKBDQOZGVAQJG-UHFFFAOYSA-N 0 0 413.218 4.950 50 30 HJEARN CC[C@]1(C)Cc2c(sc3nc(SCCC#N)n(-c4ccccc4)c(=O)c32)CO1 ZINC000002281879 569364085 /nfs/dbraw/zinc/36/40/85/569364085.db2.gz WWCWAWJFLLTPKX-OAQYLSRUSA-N 0 0 411.552 4.694 50 30 HJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253402445 569365705 /nfs/dbraw/zinc/36/57/05/569365705.db2.gz GJXFAKFEDJRPRS-BYINCCNUSA-N 0 0 411.413 4.829 50 30 biogenic HJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1CO ZINC000002298710 569369628 /nfs/dbraw/zinc/36/96/28/569369628.db2.gz WUXMGDSISAMEKX-UHFFFAOYSA-N 0 0 410.510 4.588 50 30 HJEARN N#Cc1c(Cl)nsc1NCC1(c2cccc(C(F)(F)F)c2)CCOCC1 ZINC000054981808 569373864 /nfs/dbraw/zinc/37/38/64/569373864.db2.gz IUGJRXQIMQRFGA-UHFFFAOYSA-N 0 0 401.841 4.847 50 30 HJEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 ZINC000002351144 569381152 /nfs/dbraw/zinc/38/11/52/569381152.db2.gz APZQDHATILURDC-AFUMVMLFSA-N 0 0 403.869 4.820 50 30 HJEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253500034 569382083 /nfs/dbraw/zinc/38/20/83/569382083.db2.gz UGTGGLOTLSAFLH-XWOBKLQRSA-N 0 0 414.542 4.549 50 30 biogenic HJEARN CCCCCCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc21 ZINC000002365036 569388085 /nfs/dbraw/zinc/38/80/85/569388085.db2.gz CBCYNMUVSXBNKT-UHFFFAOYSA-N 0 0 419.529 4.898 50 30 HJEARN C[N@@H+]1CCc2nc(S[C@H](C(=O)[O-])c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000009233984 569391987 /nfs/dbraw/zinc/39/19/87/569391987.db2.gz ZTXOKDSGOJNDCH-FQEVSTJZSA-N 0 0 421.547 4.588 50 30 HJEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccco2)c1=O ZINC000002440887 569400641 /nfs/dbraw/zinc/40/06/41/569400641.db2.gz AHYNYEPDBARWFU-UHFFFAOYSA-N 0 0 415.497 4.906 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)cc1 ZINC000012662200 569402714 /nfs/dbraw/zinc/40/27/14/569402714.db2.gz GVOFRDPQIDLGIW-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)o1 ZINC000013003391 569406515 /nfs/dbraw/zinc/40/65/15/569406515.db2.gz PHYWMWKBDXDSIK-HXUWFJFHSA-N 0 0 406.438 4.791 50 30 HJEARN Cc1ccccc1-c1cc(NC(=O)C(=O)Nc2ccc(F)cc2OC(C)(C)C)n(C)n1 ZINC000328596754 569416181 /nfs/dbraw/zinc/41/61/81/569416181.db2.gz YTOCEQCNWMYKGL-UHFFFAOYSA-N 0 0 424.476 4.939 50 30 HJEARN O=S(=O)(O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000078953570 569422084 /nfs/dbraw/zinc/42/20/84/569422084.db2.gz DYUOUZACFVDUCP-ZDUSSCGKSA-N 0 0 402.287 4.853 50 30 HJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000038654353 571052873 /nfs/dbraw/zinc/05/28/73/571052873.db2.gz CMTRNQTWMJECPO-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN COc1ccc(-c2c3c(nc(SCC(C)=O)c2C#N)-c2ccccc2C3)cc1OC ZINC000008657436 571099077 /nfs/dbraw/zinc/09/90/77/571099077.db2.gz KWKTUJBKRQKANP-UHFFFAOYSA-N 0 0 416.502 4.890 50 30 HJEARN Cc1cc(C)c(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)n1 ZINC000008862317 571128895 /nfs/dbraw/zinc/12/88/95/571128895.db2.gz YQBKFIBXCWXQKS-QGZVFWFLSA-N 0 0 422.535 4.695 50 30 HJEARN Cc1c(C(=O)NCCSCc2ccccc2C#N)sc2nc(C3CC3)nc(C)c12 ZINC000039555349 571133129 /nfs/dbraw/zinc/13/31/29/571133129.db2.gz LZRFYHDIYLWTFU-UHFFFAOYSA-N 0 0 422.579 4.720 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000008914755 571150671 /nfs/dbraw/zinc/15/06/71/571150671.db2.gz OPOXNNUEBKUEOD-IBGZPJMESA-N 0 0 416.458 4.981 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000009008112 571210024 /nfs/dbraw/zinc/21/00/24/571210024.db2.gz NLRJLRTXDXSJBO-IBGZPJMESA-N 0 0 422.481 4.990 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccccc2)cc1 ZINC000009111646 571223195 /nfs/dbraw/zinc/22/31/95/571223195.db2.gz YOSMLUGWHTYIKN-QHCPKHFHSA-N 0 0 412.489 4.844 50 30 HJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186551 571234902 /nfs/dbraw/zinc/23/49/02/571234902.db2.gz XIPUPLDGKFTCPZ-IBGZPJMESA-N 0 0 420.490 4.551 50 30 HJEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422475 571257299 /nfs/dbraw/zinc/25/72/99/571257299.db2.gz XHZIAELKMPQLML-SRZZPIQSSA-N 0 0 420.465 4.655 50 30 HJEARN C=C(C)Cn1cnc2c(sc3nc(-c4ccco4)c4c(c32)CC(C)(C)OC4)c1=O ZINC000009422374 571257337 /nfs/dbraw/zinc/25/73/37/571257337.db2.gz FSZMWZCORPBCOH-UHFFFAOYSA-N 0 0 407.495 4.694 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009424984 571257705 /nfs/dbraw/zinc/25/77/05/571257705.db2.gz QHQPQUJREVUOGK-HXUWFJFHSA-N 0 0 418.380 4.517 50 30 HJEARN N#CCn1c(CN2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O ZINC000009515700 571264926 /nfs/dbraw/zinc/26/49/26/571264926.db2.gz BKOOOXRYZWWMHD-IEBWSBKVSA-N 0 0 418.566 4.661 50 30 HJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 ZINC000009530428 571266828 /nfs/dbraw/zinc/26/68/28/571266828.db2.gz ZCDBGXNBZUDOBY-KSEXSDGBSA-N 0 0 402.402 4.619 50 30 HJEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)Nc1ccccc1Cl ZINC000009584117 571271139 /nfs/dbraw/zinc/27/11/39/571271139.db2.gz BTROGAUVPAWUFR-UHFFFAOYSA-N 0 0 420.321 4.620 50 30 HJEARN N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(-c2ccccc2)n1 ZINC000009725623 571282347 /nfs/dbraw/zinc/28/23/47/571282347.db2.gz BNTGSOVYKPYQPS-XMMPIXPASA-N 0 0 423.476 4.823 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCC(c3nc4ccccc4s3)CC1)CCC2 ZINC000009819307 571286150 /nfs/dbraw/zinc/28/61/50/571286150.db2.gz VIADDFZOSPOQOV-UHFFFAOYSA-N 0 0 422.579 4.536 50 30 HJEARN N#Cc1ccc(OCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 ZINC000010235699 571297908 /nfs/dbraw/zinc/29/79/08/571297908.db2.gz PXWPPBAHQOATRP-UHFFFAOYSA-N 0 0 411.914 4.606 50 30 HJEARN CC(C)[C@@H]1Cc2c(C#N)c(SCc3ccccc3)cc(N3CCOCC3)c2CO1 ZINC000002251588 132250390 /nfs/dbraw/zinc/25/03/90/132250390.db2.gz CHOLCHYLONRRSM-QHCPKHFHSA-N 0 0 408.567 4.784 50 30 HJEARN CCOc1cc(C#N)ccc1OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 ZINC000012815744 132367611 /nfs/dbraw/zinc/36/76/11/132367611.db2.gz SDTVYPKQXDOFCP-NRFANRHFSA-N 0 0 414.461 4.503 50 30 HJEARN C=C(C)[C@@H]1CC=C(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)CC1 ZINC000011910970 518643174 /nfs/dbraw/zinc/64/31/74/518643174.db2.gz LIMLENBQGIOSBZ-HXUWFJFHSA-N 0 0 412.603 4.721 50 30 HJEARN C=CCN1C(=O)C(=Cc2ccc(OC)c(COc3ccc(Cl)cc3)c2)NC1=S ZINC000008783132 518825988 /nfs/dbraw/zinc/82/59/88/518825988.db2.gz XHBPEMZLNOXIST-PDGQHHTCSA-N 0 0 414.914 4.583 50 30 HJEARN C=CCN1c2ccc(Cl)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032092099 518875626 /nfs/dbraw/zinc/87/56/26/518875626.db2.gz FTJPYMONOLCIJI-HSZRJFAPSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)C1=O ZINC000032092730 518875857 /nfs/dbraw/zinc/87/58/57/518875857.db2.gz AVOSYXYQWFYAPY-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)Nc2ccccc2)c1 ZINC000037600583 518902618 /nfs/dbraw/zinc/90/26/18/518902618.db2.gz CNTZACWQTCDGOG-UHFFFAOYSA-N 0 0 417.484 4.909 50 30 HJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2F)cc1OC ZINC000010412402 519033462 /nfs/dbraw/zinc/03/34/62/519033462.db2.gz KJFAMLRTUYUCAW-GOSISDBHSA-N 0 0 414.477 4.612 50 30 HJEARN C=CCOc1cccc2c1cc(C(=O)N1C[C@H](C)O[C@@H](C)C1)n2Cc1cccc(F)c1 ZINC000035912916 519064516 /nfs/dbraw/zinc/06/45/16/519064516.db2.gz YSHBOPIECGLSRN-ROUUACIJSA-N 0 0 422.500 4.643 50 30 HJEARN C=CCOc1ccccc1CN1CCOc2c(cc(-c3cccnc3)cc2OC)C1 ZINC000055120020 519069329 /nfs/dbraw/zinc/06/93/29/519069329.db2.gz FGMWYGIBWFSQPB-UHFFFAOYSA-N 0 0 402.494 4.717 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc2c(c1)CCC2 ZINC000009244406 519190118 /nfs/dbraw/zinc/19/01/18/519190118.db2.gz HTIQPCLHXGEFGD-UHFFFAOYSA-N 0 0 423.513 4.646 50 30 HJEARN CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001823630 519370083 /nfs/dbraw/zinc/37/00/83/519370083.db2.gz MDAIAPJONMUDJA-OAQYLSRUSA-N 0 0 409.536 4.828 50 30 HJEARN CC(=O)Nc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000028051721 519733454 /nfs/dbraw/zinc/73/34/54/519733454.db2.gz BZGVQMMHRKZCDF-FDDCHVKYSA-N 0 0 413.477 4.900 50 30 HJEARN CC(=O)Nc1cccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccncc2)c1 ZINC000096891336 519735599 /nfs/dbraw/zinc/73/55/99/519735599.db2.gz WVFUAOPBLBNDOJ-KHPPLWFESA-N 0 0 408.461 4.789 50 30 HJEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253500032 519754970 /nfs/dbraw/zinc/75/49/70/519754970.db2.gz UGTGGLOTLSAFLH-QIPSTXGNSA-N 0 0 414.542 4.549 50 30 biogenic HJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccc(Cl)c1 ZINC000101284682 520039048 /nfs/dbraw/zinc/03/90/48/520039048.db2.gz UDFOBTLSONGUAJ-GOSISDBHSA-N 0 0 403.914 4.519 50 30 HJEARN CCCOc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1OCC ZINC000032900382 520335884 /nfs/dbraw/zinc/33/58/84/520335884.db2.gz QCCYNBBILHQRSY-UHFFFAOYSA-N 0 0 405.416 4.674 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(C)n2)C1=O ZINC000036258489 520533143 /nfs/dbraw/zinc/53/31/43/520533143.db2.gz FYTNERBRAOYTIK-LFIBNONCSA-N 0 0 400.887 4.587 50 30 HJEARN CCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 ZINC000098086648 520858667 /nfs/dbraw/zinc/85/86/67/520858667.db2.gz GTNABLLBLAULCG-LPYMAVHISA-N 0 0 418.902 4.561 50 30 HJEARN CCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000051366913 520896025 /nfs/dbraw/zinc/89/60/25/520896025.db2.gz XLXBEMZMGRFILZ-JIIKEMMSSA-N 0 0 410.499 4.537 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(OC)c(OC)c1Cl ZINC000001028753 521276944 /nfs/dbraw/zinc/27/69/44/521276944.db2.gz AVONFMMOVPWFHQ-RDTXWAMCSA-N 0 0 420.914 4.738 50 30 HJEARN CCN1CCN([C@@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1 ZINC000022941995 521692798 /nfs/dbraw/zinc/69/27/98/521692798.db2.gz DIEPRJNKJIPQKC-WIYYLYMNSA-N 0 0 416.660 4.830 50 30 HJEARN COc1cc(/C=C\C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OCC#N ZINC000096533353 521979104 /nfs/dbraw/zinc/97/91/04/521979104.db2.gz KWJXYMOBXANZCC-LECLMCCNSA-N 0 0 419.506 4.584 50 30 HJEARN COC(=O)c1ccc(COc2ccccc2/C=C2/COc3ccccc3C2=O)cc1 ZINC000033420898 522045509 /nfs/dbraw/zinc/04/55/09/522045509.db2.gz PNZKZNFCOKSZAX-ZHZULCJRSA-N 0 0 400.430 4.711 50 30 HJEARN COc1cc(C(=O)/C(=C\c2cccnc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000033457350 522050495 /nfs/dbraw/zinc/05/04/95/522050495.db2.gz IJENBVWCHXPVBD-GZTJUZNOSA-N 0 0 416.433 4.672 50 30 HJEARN CCn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2ccccc21 ZINC000028182706 523306895 /nfs/dbraw/zinc/30/68/95/523306895.db2.gz KVTXZDSQIWZILW-JJFYIABZSA-N 0 0 405.450 4.608 50 30 HJEARN COc1ccc(/N=C2\[C@H](N3CCCC3)C(C)(C)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000021152099 523471971 /nfs/dbraw/zinc/47/19/71/523471971.db2.gz CNVCUGNDBYSLKZ-MEQARESCSA-N 0 0 411.933 4.916 50 30 HJEARN COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984181 523572405 /nfs/dbraw/zinc/57/24/05/523572405.db2.gz BXTOUJPIKWJSEA-UHFFFAOYSA-N 0 0 405.475 4.653 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(C)c2C)c1C ZINC000032971907 523639274 /nfs/dbraw/zinc/63/92/74/523639274.db2.gz DXDFQPIAXWOHJA-UHFFFAOYSA-N 0 0 417.557 4.843 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001202001 524051645 /nfs/dbraw/zinc/05/16/45/524051645.db2.gz OLYNGELFQIMWAQ-XXBNENTESA-N 0 0 423.553 4.575 50 30 HJEARN Cc1cccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000001302693 524156532 /nfs/dbraw/zinc/15/65/32/524156532.db2.gz ZTOTYFCNFOXFED-LGUFXXKBSA-N 0 0 411.461 4.803 50 30 HJEARN COc1ccc(C[C@](C#N)(CC(=O)Nc2ccccc2)c2nc3ccccc3[nH]2)cc1 ZINC000008746509 524158161 /nfs/dbraw/zinc/15/81/61/524158161.db2.gz UAGUGXBZLJTEDL-RUZDIDTESA-N 0 0 410.477 4.604 50 30 HJEARN COc1ccccc1-c1nc(NC(=O)CSCc2nc3ccccc3s2)n[nH]1 ZINC000048290711 524277002 /nfs/dbraw/zinc/27/70/02/524277002.db2.gz OAPVBFHTBAVICK-UHFFFAOYSA-N 0 0 411.512 4.611 50 30 HJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CSc2ccc(Cl)cc2)c1 ZINC000020853086 524407524 /nfs/dbraw/zinc/40/75/24/524407524.db2.gz CCXXGNKEIYOPTN-UHFFFAOYSA-N 0 0 416.930 4.539 50 30 HJEARN C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182436 524884420 /nfs/dbraw/zinc/88/44/20/524884420.db2.gz IHGLGZSYDZUANB-QBLLPBFBSA-N 0 0 416.521 4.978 50 30 HJEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C#N)c4ccccc4C3c3ccccc32)cc1Cl ZINC000018173712 524929448 /nfs/dbraw/zinc/92/94/48/524929448.db2.gz GJWOWPOUOGIDTG-QQNJPBSNSA-N 0 0 424.887 4.723 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)nc1 ZINC000027532588 525019965 /nfs/dbraw/zinc/01/99/65/525019965.db2.gz RXCFCFCSTIXKKM-JOCHJYFZSA-N 0 0 401.510 4.633 50 30 HJEARN Cc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575597 525219098 /nfs/dbraw/zinc/21/90/98/525219098.db2.gz BCARYQVAHYUYCO-UYRXBGFRSA-N 0 0 410.520 4.543 50 30 HJEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c(OC)c1 ZINC000018197517 525443339 /nfs/dbraw/zinc/44/33/39/525443339.db2.gz GXJMBIDIUAHILE-QFIPXVFZSA-N 0 0 407.466 4.633 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCCC2)cc1 ZINC000032828677 525627365 /nfs/dbraw/zinc/62/73/65/525627365.db2.gz QGOJQFIUSJMKJW-OAQYLSRUSA-N 0 0 420.538 4.721 50 30 HJEARN CSc1ccc(/C=C/C(=O)c2cccc(NC(=O)c3cc(N)cc(N)c3)c2)cc1 ZINC000040321604 525950169 /nfs/dbraw/zinc/95/01/69/525950169.db2.gz ABHDROPUUMOHPS-JXMROGBWSA-N 0 0 403.507 4.721 50 30 HJEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1ccco1 ZINC000012547337 526214544 /nfs/dbraw/zinc/21/45/44/526214544.db2.gz FUKDNRYIVWDWTO-UHFFFAOYSA-N 0 0 418.522 4.985 50 30 HJEARN COc1cccc(OCc2cc(C=NNc3ccc([N+](=O)[O-])cc3)ccc2OC)c1 ZINC000252680334 526236404 /nfs/dbraw/zinc/23/64/04/526236404.db2.gz ZGPOUHBNYYMBET-UHFFFAOYSA-N 0 0 407.426 4.637 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H](C)C(c1ccccc1)c1ccccc1 ZINC000031379658 526275622 /nfs/dbraw/zinc/27/56/22/526275622.db2.gz WNNWOPRQGQUJJR-FQEVSTJZSA-N 0 0 414.553 4.683 50 30 HJEARN N#CCN(C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000021325802 526469730 /nfs/dbraw/zinc/46/97/30/526469730.db2.gz UFYXEVMGLXTQJW-UHFFFAOYSA-N 0 0 402.294 4.660 50 30 HJEARN N#CCSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1 ZINC000044088028 526480690 /nfs/dbraw/zinc/48/06/90/526480690.db2.gz AZEQBZKVAIAYMX-UHFFFAOYSA-N 0 0 420.372 4.962 50 30 HJEARN N#Cc1ccc(/C=N/OC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1 ZINC000001026502 526585337 /nfs/dbraw/zinc/58/53/37/526585337.db2.gz MYXWKSJCZBZZKP-NSKAYECMSA-N 0 0 418.762 4.607 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccncc1)CN(Cc1ccccc1Cl)CO3 ZINC000020648504 527126405 /nfs/dbraw/zinc/12/64/05/527126405.db2.gz ZSEPCDHPVIRBNV-NHDPSOOVSA-N 0 0 404.853 4.703 50 30 HJEARN NC1=C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)C(=O)CN1CC1CCCCC1 ZINC000034770056 527135657 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CCNc1ccc(Br)cc(C(=O)/C=C\c2ccc(OCC)cc2)c1=O ZINC000097474794 557809367 /nfs/dbraw/zinc/80/93/67/557809367.db2.gz LIEDIAOTRZYZAI-GHXNOFRVSA-N 0 0 402.288 4.536 50 30 HJEARN O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000009066403 557821907 /nfs/dbraw/zinc/82/19/07/557821907.db2.gz BWVOMBXDZHJHJP-HXUWFJFHSA-N 0 0 418.380 4.517 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1ccc(F)cc1 ZINC000009109705 557823920 /nfs/dbraw/zinc/82/39/20/557823920.db2.gz SMQYGUCXXUDLBK-HXUWFJFHSA-N 0 0 404.445 4.723 50 30 HJEARN COc1cccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009320009 557836576 /nfs/dbraw/zinc/83/65/76/557836576.db2.gz NBZPPJQYGIWMNQ-OAQYLSRUSA-N 0 0 416.481 4.592 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019867054 558299074 /nfs/dbraw/zinc/29/90/74/558299074.db2.gz JYCCKJQLNGQOJY-YKSBVNFPSA-N 0 0 401.506 5.000 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(SC)cc1 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O=C1/C(=C\c2ccc3c(c2)OCO3)S/C(=N/c2ccccc2)N1Cc1cccnc1 ZINC000017167102 558824542 /nfs/dbraw/zinc/82/45/42/558824542.db2.gz QJDNNMKTPDWXHE-QTVFPPQESA-N 0 0 415.474 4.615 50 30 HJEARN CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N ZINC000033011214 558830701 /nfs/dbraw/zinc/83/07/01/558830701.db2.gz YMLLWMHSVRULQD-UHFFFAOYSA-N 0 0 419.506 4.758 50 30 HJEARN O=S(=O)(N/C(=N\c1ccc(F)cc1F)c1ccc(Cl)cc1)c1ccccc1 ZINC000018181404 558832768 /nfs/dbraw/zinc/83/27/68/558832768.db2.gz SHOLEWGEPJDXQZ-UHFFFAOYSA-N 0 0 406.841 4.675 50 30 aggregator HJEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000018222417 558834010 /nfs/dbraw/zinc/83/40/10/558834010.db2.gz YSYVWXUWTCHSJG-ODXCJYRJSA-N 0 0 412.827 4.625 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)C1 ZINC000018219275 558834023 /nfs/dbraw/zinc/83/40/23/558834023.db2.gz NOCBIPOWRGKPLO-JOCHJYFZSA-N 0 0 400.482 4.515 50 30 HJEARN COc1cccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)c1OC(C)C ZINC000018265181 558835077 /nfs/dbraw/zinc/83/50/77/558835077.db2.gz BSOZFLRHDLQPPY-JQBWMORPSA-N 0 0 400.475 4.855 50 30 HJEARN N#Cc1c(Cl)nc(NCCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 ZINC000013513039 558835180 /nfs/dbraw/zinc/83/51/80/558835180.db2.gz MNMZVQJXMOOCEV-UHFFFAOYSA-N 0 0 402.929 4.820 50 30 HJEARN N#Cc1ccccc1Cn1cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000013749322 558863170 /nfs/dbraw/zinc/86/31/70/558863170.db2.gz AMFSZPGGJOUPQZ-UCQKPKSFSA-N 0 0 418.456 4.659 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c1OC ZINC000013770253 558867869 /nfs/dbraw/zinc/86/78/69/558867869.db2.gz JHTHFHANWMMQSW-BKUYFWCQSA-N 0 0 408.450 4.806 50 30 HJEARN CCOC(=O)c1c2ccc(C)c(OCc3ccccc3C#N)c2sc1NC(C)=O ZINC000033113613 558875504 /nfs/dbraw/zinc/87/55/04/558875504.db2.gz MVCIRYZPMXQTBU-UHFFFAOYSA-N 0 0 408.479 4.796 50 30 HJEARN COc1ccc(C(=O)Oc2ccc(C=NNc3nc4ccccc4s3)cc2)cc1 ZINC000004682569 558894510 /nfs/dbraw/zinc/89/45/10/558894510.db2.gz GNICPDCPSQOOED-OEAKJJBVSA-N 0 0 403.463 4.970 50 30 HJEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@@H](c3cccc(F)c3Br)C12 ZINC000004684681 558895241 /nfs/dbraw/zinc/89/52/41/558895241.db2.gz PIOUIDKRJUHSHM-IBGZPJMESA-N 0 0 412.262 4.960 50 30 HJEARN CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004702201 558910126 /nfs/dbraw/zinc/91/01/26/558910126.db2.gz PWLFCUZFZWUENL-HSZRJFAPSA-N 0 0 420.484 4.831 50 30 HJEARN Cc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(C)cc2Cl)c(Cl)c1 ZINC000004703818 558913125 /nfs/dbraw/zinc/91/31/25/558913125.db2.gz AIVQQPKYSVAAJL-QOCHGBHMSA-N 0 0 407.322 4.996 50 30 HJEARN CCCCCCCOc1ccc(CN[C@H](C)c2nnc3n2CCC3)cc1OCC ZINC000097971404 558997845 /nfs/dbraw/zinc/99/78/45/558997845.db2.gz PGHGHCKSDMELRI-GOSISDBHSA-N 0 0 400.567 4.823 50 30 HJEARN CCOC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CC/C2=C\c1ccco1 ZINC000004734548 559034074 /nfs/dbraw/zinc/03/40/74/559034074.db2.gz JVABCTNUJCZKEW-SDNWHVSQSA-N 0 0 406.463 4.948 50 30 HJEARN COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000004739566 559043207 /nfs/dbraw/zinc/04/32/07/559043207.db2.gz WPWBVSPEGNYPKU-QHCPKHFHSA-N 0 0 408.498 4.915 50 30 HJEARN C=CCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c2ccccc2[nH]c1-c1ccccc1 ZINC000004739556 559043218 /nfs/dbraw/zinc/04/32/18/559043218.db2.gz MMIFZIHYEUDCLK-AREMUKBSSA-N 0 0 421.500 4.682 50 30 HJEARN COc1ccc(-c2csc(N=NC(C)c3ccc(OC)c(OC)c3)n2)cc1OC ZINC000004746636 559045312 /nfs/dbraw/zinc/04/53/12/559045312.db2.gz LGLYQYKMYJGMMH-YDZHTSKRSA-N 0 0 413.499 4.681 50 30 HJEARN C=CCn1c(SCc2nc3sc(C)c(C)c3c(N)n2)nnc1-c1ccccc1 ZINC000011321175 559052432 /nfs/dbraw/zinc/05/24/32/559052432.db2.gz PUJRTIASUQBPNC-UHFFFAOYSA-N 0 0 408.556 4.627 50 30 HJEARN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)CC1 ZINC000096465748 559110497 /nfs/dbraw/zinc/11/04/97/559110497.db2.gz FUYXHEIDYFITIY-LFVJCYFKSA-N 0 0 408.523 4.717 50 30 HJEARN C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 ZINC000097466930 559118956 /nfs/dbraw/zinc/11/89/56/559118956.db2.gz QGMCJIYLRIANSG-HLTANSAUSA-N 0 0 420.534 4.967 50 30 HJEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C ZINC000100484900 559135604 /nfs/dbraw/zinc/13/56/04/559135604.db2.gz RCJXRPXEAUYXLA-CLCOLTQESA-N 0 0 422.531 4.735 50 30 HJEARN COc1cc(C#N)ccc1OCc1csc(N(C(C)=O)c2cccc(Cl)c2)n1 ZINC000014199114 559156404 /nfs/dbraw/zinc/15/64/04/559156404.db2.gz DUMODNHVMCPSIR-UHFFFAOYSA-N 0 0 413.886 4.940 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1C ZINC000103715719 559156949 /nfs/dbraw/zinc/15/69/49/559156949.db2.gz HVMCJDQTARNRPF-KHUIZHDGSA-N 0 0 423.538 4.540 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)c1C ZINC000004838694 559167032 /nfs/dbraw/zinc/16/70/32/559167032.db2.gz UFOGSXTXZFJHJL-UHFFFAOYSA-N 0 0 414.556 4.870 50 30 HJEARN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1ccccc1C#N ZINC000023330912 559169663 /nfs/dbraw/zinc/16/96/63/559169663.db2.gz JVDPCGOQEQWKOV-UHFFFAOYSA-N 0 0 423.538 4.804 50 30 HJEARN COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3ccccc3)cc21 ZINC000037868911 559176308 /nfs/dbraw/zinc/17/63/08/559176308.db2.gz VJGXUBWYGMFVNF-UHFFFAOYSA-N 0 0 400.356 4.862 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O ZINC000004910409 559202085 /nfs/dbraw/zinc/20/20/85/559202085.db2.gz SAFNXGIVYDMYFN-KRWDZBQOSA-N 0 0 409.917 4.661 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O ZINC000004910520 559202357 /nfs/dbraw/zinc/20/23/57/559202357.db2.gz NDQLPMJPPAYDHQ-FQEVSTJZSA-N 0 0 403.526 4.706 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000100455289 559202853 /nfs/dbraw/zinc/20/28/53/559202853.db2.gz PMDRDRGRUHOSSN-ZHHPLPSFSA-N 0 0 412.489 4.827 50 30 HJEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2cccs2)C2C(=O)CCCC2=N3)c1 ZINC000004933016 559210869 /nfs/dbraw/zinc/21/08/69/559210869.db2.gz OIVIDTHMTVYHNR-LJQANCHMSA-N 0 0 408.552 4.962 50 30 HJEARN COc1ccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC ZINC000004981554 559223555 /nfs/dbraw/zinc/22/35/55/559223555.db2.gz HDGPPVFZLOSWLZ-WSDLNYQXSA-N 0 0 410.499 4.540 50 30 HJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2C)C1=O ZINC000005092287 559244079 /nfs/dbraw/zinc/24/40/79/559244079.db2.gz IOFNLCLRZCYJCD-LSIOVLHASA-N 0 0 408.571 4.695 50 30 HJEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O ZINC000005164961 559278136 /nfs/dbraw/zinc/27/81/36/559278136.db2.gz GBGVDCGNUSTAPV-TZQXVGBESA-N 0 0 407.249 4.940 50 30 HJEARN C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2ccccc2oc1=O ZINC000005184966 559290552 /nfs/dbraw/zinc/29/05/52/559290552.db2.gz LUFQJRNXBAEQOH-WSDLNYQXSA-N 0 0 406.423 4.661 50 30 HJEARN CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000005234036 560547899 /nfs/dbraw/zinc/54/78/99/560547899.db2.gz IPKVYVOBVPAXFH-DOZBRYHWSA-N 0 0 409.555 4.592 50 30 HJEARN N#CC1(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)CCCC1 ZINC000005255821 560552372 /nfs/dbraw/zinc/55/23/72/560552372.db2.gz DNLHYNRFVWVALO-UHFFFAOYSA-N 0 0 414.581 4.911 50 30 HJEARN Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N\C[C@H]2CCCO2)cc1 ZINC000095628181 560558548 /nfs/dbraw/zinc/55/85/48/560558548.db2.gz NPWSIZPOYPNIHD-XBPUZACXSA-N 0 0 410.315 4.900 50 30 HJEARN C[C@@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C1 ZINC000005350543 560568877 /nfs/dbraw/zinc/56/88/77/560568877.db2.gz XGZGTVFQKYPQOS-JUWYGBDMSA-N 0 0 411.918 4.668 50 30 HJEARN COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000005376899 560574890 /nfs/dbraw/zinc/57/48/90/560574890.db2.gz QXNIXWGKCFTWRH-NVNXTCNLSA-N 0 0 407.278 4.672 50 30 HJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCNc1ccc([N+](=O)[O-])cc1 ZINC000005569364 560616646 /nfs/dbraw/zinc/61/66/46/560616646.db2.gz HVBUSTRLRGGOLC-UHFFFAOYSA-N 0 0 414.469 4.662 50 30 HJEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000005629800 560634888 /nfs/dbraw/zinc/63/48/88/560634888.db2.gz NITMDGTVWHKGCH-LJQANCHMSA-N 0 0 400.478 4.563 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000003150600 560746677 /nfs/dbraw/zinc/74/66/77/560746677.db2.gz DHGKISZWENSJPF-HXUWFJFHSA-N 0 0 412.486 4.542 50 30 HJEARN C=CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccc(OC)cc1 ZINC000007459161 560751052 /nfs/dbraw/zinc/75/10/52/560751052.db2.gz JNZQWBHZBKQRFG-UHFFFAOYSA-N 0 0 418.522 4.606 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(C)c1 ZINC000008365535 560754445 /nfs/dbraw/zinc/75/44/45/560754445.db2.gz IDMMNIDAXKHBTH-HNNXBMFYSA-N 0 0 413.572 4.632 50 30 HJEARN N#Cc1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2 ZINC000018195158 560782349 /nfs/dbraw/zinc/78/23/49/560782349.db2.gz GIOLZLAKOULUCZ-UHFFFAOYSA-N 0 0 413.612 4.918 50 30 HJEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)O2 ZINC000018196557 560782736 /nfs/dbraw/zinc/78/27/36/560782736.db2.gz YULUIVBXCJEZBE-DEOSSOPVSA-N 0 0 413.521 4.837 50 30 HJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccccc3C(F)(F)F)C12 ZINC000018197613 560782796 /nfs/dbraw/zinc/78/27/96/560782796.db2.gz AMRSJLCOLTVGRR-VOJFVSQTSA-N 0 0 416.428 4.774 50 30 HJEARN C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2)N1 ZINC000102072305 560807782 /nfs/dbraw/zinc/80/77/82/560807782.db2.gz WNCRTYPDNHYQJV-QUCCMNQESA-N 0 0 417.372 4.896 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102401898 560810529 /nfs/dbraw/zinc/81/05/29/560810529.db2.gz JLNHDFMJVGLSTJ-WOOAAIBNSA-N 0 0 404.491 4.893 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102401895 560810540 /nfs/dbraw/zinc/81/05/40/560810540.db2.gz JLNHDFMJVGLSTJ-LFVOPCPISA-N 0 0 404.491 4.893 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000102494987 560812274 /nfs/dbraw/zinc/81/22/74/560812274.db2.gz RIFYOLUVGVRGCO-LFVOPCPISA-N 0 0 404.491 4.695 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)sc1C ZINC000102533013 560813548 /nfs/dbraw/zinc/81/35/48/560813548.db2.gz HXTKEOJPCVRBDA-SELCWUDQSA-N 0 0 408.454 4.525 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)sc1C ZINC000102522392 560815878 /nfs/dbraw/zinc/81/58/78/560815878.db2.gz ANFWBFFPFJXGTM-WOOAAIBNSA-N 0 0 404.491 4.695 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102623778 560818392 /nfs/dbraw/zinc/81/83/92/560818392.db2.gz YKBMTHSUNTZRHK-ZHHPLPSFSA-N 0 0 412.489 4.687 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000102859916 560831291 /nfs/dbraw/zinc/83/12/91/560831291.db2.gz DCWXHIHBANKWAG-JBCNATCCSA-N 0 0 414.417 4.530 50 30 HJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102860239 560831339 /nfs/dbraw/zinc/83/13/39/560831339.db2.gz HILNIEFWVARGEX-MOBKVPTQSA-N 0 0 417.461 4.609 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)sc1C ZINC000102863735 560832392 /nfs/dbraw/zinc/83/23/92/560832392.db2.gz PRVAVAIYAVQIJV-SXWSKBOKSA-N 0 0 402.522 4.509 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)sc1C ZINC000102930335 560836027 /nfs/dbraw/zinc/83/60/27/560836027.db2.gz VKQKHPYXVUTIMG-GROYHEBESA-N 0 0 410.520 4.756 50 30 HJEARN C/N=C1/S/C(=C/c2cn(CCOc3ccc(C)cc3)c3ccccc23)C(=O)N1C ZINC000103686460 560843849 /nfs/dbraw/zinc/84/38/49/560843849.db2.gz WBPPNJFRWQGRBW-IZSQXYTLSA-N 0 0 405.523 4.561 50 30 HJEARN CCc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000103948237 560845062 /nfs/dbraw/zinc/84/50/62/560845062.db2.gz CLDFUNDUGPOJNB-WUKNDPDISA-N 0 0 406.507 4.858 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000104175320 560849173 /nfs/dbraw/zinc/84/91/73/560849173.db2.gz RLTDMMQSSXFOHH-YDJIHCHBSA-N 0 0 404.853 4.670 50 30 HJEARN N#Cc1ccc(-n2c(=O)c3ccccc3nc2SCc2nc3ccccc3o2)cc1 ZINC000105339695 560870721 /nfs/dbraw/zinc/87/07/21/560870721.db2.gz AQCADFJCWBNGKK-UHFFFAOYSA-N 0 0 410.458 4.691 50 30 HJEARN CC(=[NH+]C1CCCCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000107344929 560896264 /nfs/dbraw/zinc/89/62/64/560896264.db2.gz DTDSLHKBWXUTSI-KSEXSDGBSA-N 0 0 408.449 4.936 50 30 HJEARN CCc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000044859104 560897648 /nfs/dbraw/zinc/89/76/48/560897648.db2.gz OQIVUFWUHAZQAN-QHCPKHFHSA-N 0 0 412.493 4.720 50 30 HJEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(F)cc1 ZINC000044973498 560898331 /nfs/dbraw/zinc/89/83/31/560898331.db2.gz KEVPSVZFAQCSGM-INIZCTEOSA-N 0 0 412.534 4.901 50 30 HJEARN COc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)c1 ZINC000045940338 568421792 /nfs/dbraw/zinc/42/17/92/568421792.db2.gz NWCCDWXUKUZVNT-UHFFFAOYSA-N 0 0 402.498 4.612 50 30 HJEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc(F)c(F)c1)NCc1ccccn1 ZINC000046126792 568428700 /nfs/dbraw/zinc/42/87/00/568428700.db2.gz WUJFGIUKGVASJR-UHFFFAOYSA-N 0 0 414.843 4.720 50 30 HJEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C(C)C)c2)cc1 ZINC000046133284 568429512 /nfs/dbraw/zinc/42/95/12/568429512.db2.gz AVVDTUSTYDAPEY-QFIPXVFZSA-N 0 0 409.530 4.586 50 30 HJEARN CCc1nc(SCC(=O)N[C@H](C)c2ccccc2)c(C#N)c(C(F)(F)F)c1C ZINC000000663926 568460316 /nfs/dbraw/zinc/46/03/16/568460316.db2.gz GBVGIAGYKAPYKT-CYBMUJFWSA-N 0 0 407.461 4.812 50 30 HJEARN O=C1CCCC2=Nc3nc(-c4ccccc4)nn3[C@@H](c3cccc(Br)c3)C12 ZINC000000723975 568466515 /nfs/dbraw/zinc/46/65/15/568466515.db2.gz XPCWGLJGWYETHV-IBGZPJMESA-N 0 0 421.298 4.730 50 30 HJEARN CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(C)cc3)=C1NC2=O ZINC000000829167 568500199 /nfs/dbraw/zinc/50/01/99/568500199.db2.gz UWTZCCZQRFCONM-UHFFFAOYSA-N 0 0 400.503 4.934 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccnc1 ZINC000002865777 568509485 /nfs/dbraw/zinc/50/94/85/568509485.db2.gz CFAROSJWSYAMCU-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccccc1F ZINC000002870747 568511852 /nfs/dbraw/zinc/51/18/52/568511852.db2.gz SZABLKXYTDKSBS-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020057617 568586678 /nfs/dbraw/zinc/58/66/78/568586678.db2.gz FCTNJQKXKRSARR-UHFFFAOYSA-N 0 0 415.928 4.643 50 30 HJEARN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc(Cl)cc1 ZINC000020072432 568587689 /nfs/dbraw/zinc/58/76/89/568587689.db2.gz VHCPWQWZTJELJJ-JFLMPSFJSA-N 0 0 407.909 4.705 50 30 HJEARN CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000095953284 568667977 /nfs/dbraw/zinc/66/79/77/568667977.db2.gz GATDAQJEAVDGHW-UHFFFAOYSA-N 0 0 416.568 4.713 50 30 HJEARN N#Cc1ccccc1S(=O)(=O)Oc1cc(Cl)ccc1-c1nc2ccccc2o1 ZINC000096279288 568717457 /nfs/dbraw/zinc/71/74/57/568717457.db2.gz VTOPGCISGMGHEC-UHFFFAOYSA-N 0 0 410.838 4.788 50 30 HJEARN C=CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)N[C@@H](C)CC)c1 ZINC000096287183 568719337 /nfs/dbraw/zinc/71/93/37/568719337.db2.gz UCQOQMXQNXNCQD-SFHVURJKSA-N 0 0 420.582 4.876 50 30 HJEARN N#Cc1c2c(c(-c3cccs3)cc1N1CCN(c3ccccc3)CC1)CCC(=O)C2 ZINC000585145658 568742601 /nfs/dbraw/zinc/74/26/01/568742601.db2.gz QLGYDOZWCJELFM-UHFFFAOYSA-N 0 0 413.546 4.671 50 30 HJEARN COc1ccc(Nc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 ZINC000000934600 568751646 /nfs/dbraw/zinc/75/16/46/568751646.db2.gz XXTDWKAGZIYJOE-UHFFFAOYSA-N 0 0 400.232 4.640 50 30 HJEARN Cc1ccc(COc2ccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4ncnn43)cc2)cc1 ZINC000000956300 568757588 /nfs/dbraw/zinc/75/75/88/568757588.db2.gz TWYRXMISDOKGKQ-QHCPKHFHSA-N 0 0 414.509 4.824 50 30 HJEARN CCCCn1nc(C)c(/C=C\C(=O)Oc2c(Cl)cc(C#N)cc2OC)c1Cl ZINC000096585357 568762665 /nfs/dbraw/zinc/76/26/65/568762665.db2.gz HUYJMQGVDKITJO-SREVYHEPSA-N 0 0 408.285 4.798 50 30 HJEARN N#Cc1c(NC(=O)c2ccc(Cl)cc2)onc1-c1ccc(Br)cc1 ZINC000001107829 568770046 /nfs/dbraw/zinc/77/00/46/568770046.db2.gz MYIMYSHQNKIFOS-UHFFFAOYSA-N 0 0 402.635 4.881 50 30 HJEARN COc1ccc(Br)cc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000001131113 568773036 /nfs/dbraw/zinc/77/30/36/568773036.db2.gz DWJSTKJRHVXBSG-JTQLQIEISA-N 0 0 405.317 4.768 50 30 HJEARN Cc1cc(C)n(-c2ccc(CCC(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)n1 ZINC000225605659 568775973 /nfs/dbraw/zinc/77/59/73/568775973.db2.gz KQYDPZSGKKPUIT-UHFFFAOYSA-N 0 0 412.537 4.506 50 30 HJEARN C=CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 ZINC000002502557 568777299 /nfs/dbraw/zinc/77/72/99/568777299.db2.gz RXMQGPCSEHPXIN-HSZRJFAPSA-N 0 0 406.507 4.567 50 30 HJEARN N#Cc1c(SCC(=O)c2ccccc2)nsc1SCC(=O)c1ccccc1 ZINC000002577586 568784495 /nfs/dbraw/zinc/78/44/95/568784495.db2.gz STATXDQLDONJMI-UHFFFAOYSA-N 0 0 410.545 4.965 50 30 HJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005868815 568827243 /nfs/dbraw/zinc/82/72/43/568827243.db2.gz CAOGWGVBWRVMRQ-KRWDZBQOSA-N 0 0 413.543 4.764 50 30 HJEARN C[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)c1cccc(C#N)c1 ZINC000034812622 568828426 /nfs/dbraw/zinc/82/84/26/568828426.db2.gz DSMUUPCOOSSHAF-SFHVURJKSA-N 0 0 422.488 4.589 50 30 HJEARN CC1=CC(=O)C(=C2C[C@@H](c3ccc(OC(F)F)cc3)Nc3ccccc3N2)C(=O)O1 ZINC000227173684 568828513 /nfs/dbraw/zinc/82/85/13/568828513.db2.gz AMTMEURYKJTPDH-DMEQXSTQSA-N 0 0 412.392 4.541 50 30 HJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O ZINC000005966392 568832836 /nfs/dbraw/zinc/83/28/36/568832836.db2.gz LXOVRPMQPZTSIE-WQRHYEAKSA-N 0 0 416.271 4.906 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000006024729 568835616 /nfs/dbraw/zinc/83/56/16/568835616.db2.gz FKTNEDDSVGBCPD-NRFANRHFSA-N 0 0 402.450 4.637 50 30 HJEARN Fc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1Cl ZINC000003051624 568851151 /nfs/dbraw/zinc/85/11/51/568851151.db2.gz OEULFMZOGKBLAY-FOKLQQMPSA-N 0 0 404.873 4.789 50 30 HJEARN CC(C)(C)C(=O)O/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000003063953 568853231 /nfs/dbraw/zinc/85/32/31/568853231.db2.gz WHKUFHJPDOTYIN-QJOMJCCJSA-N 0 0 405.281 4.834 50 30 HJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nc3ccccc3[nH]2)c1C#N ZINC000012579597 568863574 /nfs/dbraw/zinc/86/35/74/568863574.db2.gz DABPWRSYYILFNS-UHFFFAOYSA-N 0 0 419.485 4.712 50 30 HJEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000003636882 568865258 /nfs/dbraw/zinc/86/52/58/568865258.db2.gz RVHHZEWDBLTWCO-HKUYNNGSSA-N 0 0 412.555 4.752 50 30 HJEARN N#Cc1c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)sc2c1CCCC2 ZINC000003292607 568873909 /nfs/dbraw/zinc/87/39/09/568873909.db2.gz LFQHQPUAVBBGQN-UHFFFAOYSA-N 0 0 409.294 4.601 50 30 HJEARN CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000003386239 568893389 /nfs/dbraw/zinc/89/33/89/568893389.db2.gz UGEMLUGEZLSEDH-ZDUSSCGKSA-N 0 0 411.918 4.609 50 30 HJEARN Cc1c(Cl)cccc1NC(=S)N/N=C/c1cccn1Cc1ccccc1F ZINC000003587052 568917800 /nfs/dbraw/zinc/91/78/00/568917800.db2.gz UADRSDHAFLTKSZ-FSJBWODESA-N 0 0 400.910 4.958 50 30 HJEARN O=C(N/C(=N/c1ccc(F)c(Cl)c1)NCc1ccncc1)c1ccc(Cl)cc1 ZINC000045939410 568920894 /nfs/dbraw/zinc/92/08/94/568920894.db2.gz ZVXYQTHIHOPIGI-UHFFFAOYSA-N 0 0 417.271 4.735 50 30 HJEARN Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(C#N)cc1F ZINC000001408942 568926621 /nfs/dbraw/zinc/92/66/21/568926621.db2.gz AUALDRXEFDHVMF-UHFFFAOYSA-N 0 0 405.820 4.645 50 30 HJEARN C=CCSc1nnc(NC(=O)C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)s1 ZINC000012739292 568926640 /nfs/dbraw/zinc/92/66/40/568926640.db2.gz OCAMVLNNUVTFIX-GOSISDBHSA-N 0 0 421.551 4.762 50 30 HJEARN C=C(C)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000004033471 568934959 /nfs/dbraw/zinc/93/49/59/568934959.db2.gz KUUYKOPSBDMDDU-OAHLLOKOSA-N 0 0 410.315 4.895 50 30 HJEARN CO/N=C/C(=CNc1ccc(C(=O)OC)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000004050579 568936351 /nfs/dbraw/zinc/93/63/51/568936351.db2.gz IVGHKVQCXUVCJW-UZFFBQBVSA-N 0 0 413.783 4.626 50 30 HJEARN CC(C)Sc1nnc(N2C(=O)C[C@H](c3cccs3)C3=C2CCCC3=O)s1 ZINC000001422415 568938487 /nfs/dbraw/zinc/93/84/87/568938487.db2.gz YZOOAQLEDVOTGW-LLVKDONJSA-N 0 0 405.570 4.628 50 30 HJEARN CCOc1ccc(CC(=O)C2=C(Nc3cccc(OC)c3)CCCC2=O)cc1OCC ZINC000001423597 568938718 /nfs/dbraw/zinc/93/87/18/568938718.db2.gz RRTPVGPTKWPPGZ-UHFFFAOYSA-N 0 0 423.509 4.723 50 30 HJEARN CCOC(=O)c1c(C)c(C(C)=O)sc1N=Cc1cc(Br)ccc1O ZINC000001433483 568941610 /nfs/dbraw/zinc/94/16/10/568941610.db2.gz LKCPSBPKKNXHBX-UFWORHAWSA-N 0 0 410.289 4.655 50 30 HJEARN COc1ccc(CCC2CCN(CC(=O)Nc3cc(Cl)ccc3C#N)CC2)cc1 ZINC000012767257 568949028 /nfs/dbraw/zinc/94/90/28/568949028.db2.gz PXEDPPOOMTXAKY-UHFFFAOYSA-N 0 0 411.933 4.504 50 30 HJEARN Fc1cccc(CN=Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000004180829 568949300 /nfs/dbraw/zinc/94/93/00/568949300.db2.gz PEQCOFCOHCSWRE-WGOQTCKBSA-N 0 0 413.460 4.812 50 30 HJEARN CC(N=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000004990022 568960540 /nfs/dbraw/zinc/96/05/40/568960540.db2.gz PZOIITKXNSPDLC-PCLIKHOPSA-N 0 0 410.437 4.950 50 30 HJEARN OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004530457 568963595 /nfs/dbraw/zinc/96/35/95/568963595.db2.gz WXTPRAZNOXQAFY-UHFFFAOYSA-N 0 0 414.504 4.865 50 30 HJEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000005112855 568964989 /nfs/dbraw/zinc/96/49/89/568964989.db2.gz DHCFMQQCTVPEDL-HMMYKYKNSA-N 0 0 411.548 4.704 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccc(Cl)c1 ZINC000005501224 568965370 /nfs/dbraw/zinc/96/53/70/568965370.db2.gz YYCHTLOUMHSJRK-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000005499669 568965441 /nfs/dbraw/zinc/96/54/41/568965441.db2.gz LOVBVRMSRRQBGB-UHFFFAOYSA-N 0 0 413.930 4.980 50 30 HJEARN C=CCN(CC=C)C(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 ZINC000012343630 568994751 /nfs/dbraw/zinc/99/47/51/568994751.db2.gz XBJDZLHUQRXLHX-UHFFFAOYSA-N 0 0 422.492 4.960 50 30 HJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nc3ccccc3[nH]2)c1C#N ZINC000008457846 569004091 /nfs/dbraw/zinc/00/40/91/569004091.db2.gz LFVUWCLLOJEZAC-UHFFFAOYSA-N 0 0 415.522 4.632 50 30 HJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3)nc21 ZINC000000856939 569006139 /nfs/dbraw/zinc/00/61/39/569006139.db2.gz UODIAIYWLDKMMI-UHFFFAOYSA-N 0 0 409.902 4.550 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C)c(OC)c2)SC1=S ZINC000001180013 569006400 /nfs/dbraw/zinc/00/64/00/569006400.db2.gz KJPARZQIPACKCH-DEDYPNTBSA-N 0 0 411.548 4.970 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccc1Cl ZINC000002446059 569007468 /nfs/dbraw/zinc/00/74/68/569007468.db2.gz GLZSEWASALCOEH-UHFFFAOYSA-N 0 0 402.882 4.654 50 30 HJEARN COc1ccc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)cc2c1 ZINC000006176799 569017508 /nfs/dbraw/zinc/01/75/08/569017508.db2.gz BTXJENNXXIEQPL-UHFFFAOYSA-N 0 0 417.412 4.865 50 30 HJEARN CCC(=O)c1ccc(OC[C@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000012886781 569019528 /nfs/dbraw/zinc/01/95/28/569019528.db2.gz LKVXBKQOJJTMJG-JOCHJYFZSA-N 0 0 401.462 4.637 50 30 HJEARN Cc1ccccc1CN1c2ccccc2/C(=N/NC(=S)Nc2ccccc2C)C1=O ZINC000006268376 569036191 /nfs/dbraw/zinc/03/61/91/569036191.db2.gz GIJUGUOFVOAFEA-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN Cc1cccc(CN2c3ccccc3/C(=N/NC(=S)Nc3cccc(C)c3)C2=O)c1 ZINC000006267959 569036211 /nfs/dbraw/zinc/03/62/11/569036211.db2.gz SRKSZIHEIWYMGB-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(F)cc1 ZINC000006423864 569048402 /nfs/dbraw/zinc/04/84/02/569048402.db2.gz YXVJETMHNLBRGZ-LJQANCHMSA-N 0 0 411.816 4.851 50 30 HJEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000245253989 569055392 /nfs/dbraw/zinc/05/53/92/569055392.db2.gz XKCCGTXQWLOSQQ-HIHCUNAASA-N 0 0 422.569 4.877 50 30 HJEARN COc1cccc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)c1OC(C)C ZINC000252594497 569058001 /nfs/dbraw/zinc/05/80/01/569058001.db2.gz BSOZFLRHDLQPPY-AQEWOIMGSA-N 0 0 400.475 4.855 50 30 HJEARN CCCCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OC ZINC000001914465 569059230 /nfs/dbraw/zinc/05/92/30/569059230.db2.gz GQZJAMMVZITQBF-ZVHZXABRSA-N 0 0 410.543 4.949 50 30 HJEARN Cc1ccc(F)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc32)CC1 ZINC000064473716 569063798 /nfs/dbraw/zinc/06/37/98/569063798.db2.gz COAMAFATIBOLSV-UHFFFAOYSA-N 0 0 406.436 4.548 50 30 HJEARN CCc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 ZINC000006570437 569066412 /nfs/dbraw/zinc/06/64/12/569066412.db2.gz TVLVEHYLMPNJEB-PCLIKHOPSA-N 0 0 417.534 4.564 50 30 HJEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 ZINC000006720424 569098213 /nfs/dbraw/zinc/09/82/13/569098213.db2.gz XWAXMVMNWSYSSH-XMMPIXPASA-N 0 0 406.482 4.708 50 30 HJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)cc1C ZINC000006755321 569112049 /nfs/dbraw/zinc/11/20/49/569112049.db2.gz YKTCGTRGOYHSHN-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccco1 ZINC000002088611 569152101 /nfs/dbraw/zinc/15/21/01/569152101.db2.gz HJEOGJWDUXEFOQ-KOSHJBKYSA-N 0 0 405.494 4.985 50 30 HJEARN C[C@H]1Cc2ccccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000006912025 569179050 /nfs/dbraw/zinc/17/90/50/569179050.db2.gz HBMFLRCJYUIVIC-INIZCTEOSA-N 0 0 412.518 4.600 50 30 HJEARN COC(=O)c1ccc(COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000007141114 569225553 /nfs/dbraw/zinc/22/55/53/569225553.db2.gz VACVPKTVNYPEDB-UHFFFAOYSA-N 0 0 403.459 4.853 50 30 HJEARN CN(C)[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1ccc(F)cc1F ZINC000238923892 569228372 /nfs/dbraw/zinc/22/83/72/569228372.db2.gz QDESGCTYFSTJOB-JOCHJYFZSA-N 0 0 418.447 5.359 50 30 HJEARN N#Cc1cccc(O[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000007441520 569239102 /nfs/dbraw/zinc/23/91/02/569239102.db2.gz BDHPQMSTRGOJSH-FQEVSTJZSA-N 0 0 407.813 4.879 50 30 HJEARN C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009908762 569251712 /nfs/dbraw/zinc/25/17/12/569251712.db2.gz XNMIWHUETXHAOI-CYBMUJFWSA-N 0 0 423.567 4.793 50 30 HJEARN C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000005478291 569255698 /nfs/dbraw/zinc/25/56/98/569255698.db2.gz JRQCDWUVZUDZOA-DEOSSOPVSA-N 0 0 420.465 4.614 50 30 HJEARN Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccccc3)SC2=Nc2ccccc2)cc1 ZINC000252444392 569285995 /nfs/dbraw/zinc/28/59/95/569285995.db2.gz PVEGYBSRGYOIOD-HXUWFJFHSA-N 0 0 422.531 4.688 50 30 HJEARN CC(=NOCC(=O)N1c2ccccc2CC[C@H]1C)c1nc2ccccc2n1C(F)F ZINC000252474390 569287896 /nfs/dbraw/zinc/28/78/96/569287896.db2.gz CMECFIMVFWPEEV-CQSZACIVSA-N 0 0 412.440 4.540 50 30 HJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c1OC ZINC000002156949 569290403 /nfs/dbraw/zinc/29/04/03/569290403.db2.gz USWBQGNLGWKLFL-BKUYFWCQSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN C=CCn1c(SCc2ncnn2CCC)nc2cc(-c3ccccc3)sc2c1=O ZINC000252509911 569291491 /nfs/dbraw/zinc/29/14/91/569291491.db2.gz YYEOJQIPUKWJEF-UHFFFAOYSA-N 0 0 423.567 4.605 50 30 HJEARN CCOc1ccc2cc(C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)[nH]c2c1 ZINC000097466430 569292522 /nfs/dbraw/zinc/29/25/22/569292522.db2.gz CEZQNZODGYEUMQ-UHFFFAOYSA-N 0 0 402.479 4.738 50 30 HJEARN COc1cc(Cl)cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c1O ZINC000252598263 569296690 /nfs/dbraw/zinc/29/66/90/569296690.db2.gz CZBUFNXIOMXERN-SVQIGFJBSA-N 0 0 409.294 4.941 50 30 HJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)SC1=Nc1cccc2ccccc21 ZINC000252599466 569296811 /nfs/dbraw/zinc/29/68/11/569296811.db2.gz DJOIKCYDRLBNRP-LJQANCHMSA-N 0 0 407.470 4.569 50 30 HJEARN CCN1C(=O)/C(=C\c2ccc(Br)o2)SC1=Nc1ccc(OC)cc1 ZINC000252612282 569300573 /nfs/dbraw/zinc/30/05/73/569300573.db2.gz IROKIUNLXQPEAI-JLQRMEIYSA-N 0 0 407.289 4.675 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1cc(C)ccc1C ZINC000252619973 569304003 /nfs/dbraw/zinc/30/40/03/569304003.db2.gz LVENAVCRUUWZSQ-HXUWFJFHSA-N 0 0 407.539 4.758 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccccc3Cl)C(=O)N2C)cc1 ZINC000252622118 569307912 /nfs/dbraw/zinc/30/79/12/569307912.db2.gz NPEZKNJKVGFLTB-OYBLBNEUSA-N 0 0 400.887 4.751 50 30 HJEARN O=c1c2c3c(sc2nc(NN=Cc2ccccc2)n1-c1ccccc1)CCCC3 ZINC000252679914 569319817 /nfs/dbraw/zinc/31/98/17/569319817.db2.gz SWTLRNFMPCBVLG-UHFFFAOYSA-N 0 0 400.507 4.772 50 30 HJEARN CCOC(=O)c1cc(C#Cc2ccccc2)c(C(=O)OCC)cc1C#Cc1ccccc1 ZINC000002266814 569325800 /nfs/dbraw/zinc/32/58/00/569325800.db2.gz IXMYEZFLGBUBFW-UHFFFAOYSA-N 0 0 422.480 4.840 50 30 HJEARN CC(C)c1ccc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)cc1 ZINC000002271014 569326653 /nfs/dbraw/zinc/32/66/53/569326653.db2.gz RRGKBWDKWKHPMG-AUEPDCJTSA-N 0 0 409.287 4.646 50 30 HJEARN N#Cc1c(N)n(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c2nc3ccccc3nc12 ZINC000002282539 569364244 /nfs/dbraw/zinc/36/42/44/569364244.db2.gz JWOZPGBIKVLGRJ-UHFFFAOYSA-N 0 0 406.405 4.603 50 30 HJEARN N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 ZINC000002294956 569369399 /nfs/dbraw/zinc/36/93/99/569369399.db2.gz GCAYKRDFPMWOOZ-KEKPKEOLSA-N 0 0 418.544 4.836 50 30 HJEARN COc1ccc(N=Cc2c(Nc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1 ZINC000254293434 569383681 /nfs/dbraw/zinc/38/36/81/569383681.db2.gz VDGQXKWXVLQOTI-UHFFFAOYSA-N 0 0 414.465 4.514 50 30 HJEARN CCCc1cc(NCCc2ccc(OC)c(OC)c2)n2c3ccccc3nc2c1C#N ZINC000000638231 569383856 /nfs/dbraw/zinc/38/38/56/569383856.db2.gz GOJIOBONRBDRPV-UHFFFAOYSA-N 0 0 414.509 4.983 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@H](c1cccnc1)CC(=O)O3 ZINC000253415175 569389043 /nfs/dbraw/zinc/38/90/43/569389043.db2.gz ZWZWGEFPMYSWHO-RQRKTLAASA-N 0 0 423.346 4.556 50 30 HJEARN CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(C)O ZINC000008654035 569389989 /nfs/dbraw/zinc/38/99/89/569389989.db2.gz ZWNNEGRKSAKQGB-QFIPXVFZSA-N 0 0 416.502 4.900 50 30 HJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000002399410 569394779 /nfs/dbraw/zinc/39/47/79/569394779.db2.gz OGAWVTFXORJNEL-VTCXCXIKSA-N 0 0 409.555 4.946 50 30 HJEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 ZINC000002409313 569396504 /nfs/dbraw/zinc/39/65/04/569396504.db2.gz YHRQGBWMXFJBPJ-RBUKOAKNSA-N 0 0 408.546 4.987 50 30 HJEARN COc1ccc(CCNc2oc(Cc3cccc4ccccc43)nc2C#N)cc1OC ZINC000002439658 569400143 /nfs/dbraw/zinc/40/01/43/569400143.db2.gz MVSMAYUECPPYMV-UHFFFAOYSA-N 0 0 413.477 4.962 50 30 HJEARN COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Cl)c1OC(F)F ZINC000012935778 569404989 /nfs/dbraw/zinc/40/49/89/569404989.db2.gz BCDHPRWFENVBNL-BQYQJAHWSA-N 0 0 421.827 4.973 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 ZINC000012982820 569405692 /nfs/dbraw/zinc/40/56/92/569405692.db2.gz OATVMQLKASSLNV-QFIPXVFZSA-N 0 0 407.926 4.859 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)o1 ZINC000013003379 569406495 /nfs/dbraw/zinc/40/64/95/569406495.db2.gz PHYWMWKBDXDSIK-FQEVSTJZSA-N 0 0 406.438 4.791 50 30 HJEARN CC[C@@H]1CCc2c(sc(/N=C/c3cc(OC)ccc3OC)c2C(=O)NC2CC2)C1 ZINC000006440589 571046155 /nfs/dbraw/zinc/04/61/55/571046155.db2.gz MKROZJRUVPHTDA-FIKYGGOLSA-N 0 0 412.555 4.923 50 30 HJEARN CCc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1 ZINC000038653249 571052523 /nfs/dbraw/zinc/05/25/23/571052523.db2.gz RKJKXHZMKXKBQT-UHFFFAOYSA-N 0 0 402.473 4.663 50 30 HJEARN CC(=O)C1=C(c2ccc(Cl)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 ZINC000008601780 571090491 /nfs/dbraw/zinc/09/04/91/571090491.db2.gz SFMQWJJPTKYSSM-UHFFFAOYSA-N 0 0 416.934 4.527 50 30 HJEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 ZINC000008728421 571108887 /nfs/dbraw/zinc/10/88/87/571108887.db2.gz SPTVHJNRBJKXPM-HSZRJFAPSA-N 0 0 408.461 4.742 50 30 HJEARN CCOC(=O)c1sc2nccc(OC)c2c1/N=C/NOCc1ccc(Cl)cc1 ZINC000008733625 571109452 /nfs/dbraw/zinc/10/94/52/571109452.db2.gz HTGRDOMBMODSHW-UHFFFAOYSA-N 0 0 419.890 4.516 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1)c1ccccc1 ZINC000008738017 571110009 /nfs/dbraw/zinc/11/00/09/571110009.db2.gz XETVIEMFFOPXLR-XMMPIXPASA-N 0 0 422.484 4.989 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000008914754 571150699 /nfs/dbraw/zinc/15/06/99/571150699.db2.gz OPOXNNUEBKUEOD-LJQANCHMSA-N 0 0 416.458 4.981 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c1 ZINC000008990334 571206411 /nfs/dbraw/zinc/20/64/11/571206411.db2.gz KSDNAWGLLRTINZ-IHBCXDABSA-N 0 0 423.509 4.504 50 30 HJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008996942 571209215 /nfs/dbraw/zinc/20/92/15/571209215.db2.gz QCVOFMOOHNTACV-OAQYLSRUSA-N 0 0 418.449 4.555 50 30 HJEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O)OCc1ccccc1 ZINC000009047554 571215649 /nfs/dbraw/zinc/21/56/49/571215649.db2.gz NYTYYQWLUNLUGY-UUYOSTAYSA-N 0 0 404.393 4.564 50 30 HJEARN COc1ccc(Nc2n[nH]c(NC(=O)Cc3c(Cl)cccc3Cl)c2C#N)cc1 ZINC000009126667 571226760 /nfs/dbraw/zinc/22/67/60/571226760.db2.gz RGHJRWQCWUZSPJ-UHFFFAOYSA-N 0 0 416.268 4.522 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccco1)c1ccccc1 ZINC000009185764 571234894 /nfs/dbraw/zinc/23/48/94/571234894.db2.gz VJKTXRHERJUZDK-JOCHJYFZSA-N 0 0 412.445 4.582 50 30 HJEARN FC(F)(F)c1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000009292534 571245790 /nfs/dbraw/zinc/24/57/90/571245790.db2.gz MIOATUYRMZNLJD-FOKLQQMPSA-N 0 0 414.416 4.525 50 30 HJEARN N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 ZINC000009378025 571253281 /nfs/dbraw/zinc/25/32/81/571253281.db2.gz GVVZVIUMFRRPFM-UHFFFAOYSA-N 0 0 417.465 4.568 50 30 HJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1ccccc1Cl ZINC000009419612 571256710 /nfs/dbraw/zinc/25/67/10/571256710.db2.gz CPEZPQRYADURBA-NDENLUEZSA-N 0 0 412.850 4.724 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009436381 571258816 /nfs/dbraw/zinc/25/88/16/571258816.db2.gz NYCMALRZWHQCQU-OAQYLSRUSA-N 0 0 402.450 4.577 50 30 HJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 ZINC000009496370 571263072 /nfs/dbraw/zinc/26/30/72/571263072.db2.gz DZUMNECVZVCWLP-LJQANCHMSA-N 0 0 424.298 4.817 50 30 HJEARN Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)o1 ZINC000009631742 571274743 /nfs/dbraw/zinc/27/47/43/571274743.db2.gz RQSFIOANZUVSDN-GFCCVEGCSA-N 0 0 424.551 4.834 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CN1CCC[C@H](c3nc4ccccc4s3)C1)CCC2 ZINC000009712218 571281181 /nfs/dbraw/zinc/28/11/81/571281181.db2.gz NIZKSPKGTQLFNY-AWEZNQCLSA-N 0 0 422.579 4.536 50 30 HJEARN COc1cc2nc(SCCCC#N)n(CCC3=CCCCC3)c(=O)c2cc1OC ZINC000010144129 571295551 /nfs/dbraw/zinc/29/55/51/571295551.db2.gz RMPRTCUMKYKOOH-UHFFFAOYSA-N 0 0 413.543 4.700 50 30 HJEARN COc1ccc(-c2nnc3c(Cl)c(N4CCCCC4)c(C#N)c(Cl)n23)cc1 ZINC000004705111 132284262 /nfs/dbraw/zinc/28/42/62/132284262.db2.gz XSUBCIUSQVSGDA-UHFFFAOYSA-N 0 0 402.285 4.574 50 30 HJEARN C#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1 ZINC000012606935 518366690 /nfs/dbraw/zinc/36/66/90/518366690.db2.gz DZAFOICBQALYFR-NRFANRHFSA-N 0 0 403.869 4.704 50 30 HJEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000055195619 518458829 /nfs/dbraw/zinc/45/88/29/518458829.db2.gz YMGCXYXRPGGKIE-OINMWHHXSA-N 0 0 404.901 4.502 50 30 HJEARN C/C=C(\C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023305617 518484424 /nfs/dbraw/zinc/48/44/24/518484424.db2.gz MJKQGUDVKWDNJG-SZNBMPDZSA-N 0 0 408.523 4.780 50 30 HJEARN C=C(C)CN(CC)C(=O)c1cccc(-n2nc(-c3nnc(C)o3)cc2CCC(C)C)c1 ZINC000023333483 518596893 /nfs/dbraw/zinc/59/68/93/518596893.db2.gz HPLVTPCROCBEGM-UHFFFAOYSA-N 0 0 421.545 4.858 50 30 HJEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2Cl)c2cccc(C)c21 ZINC000032104409 518844819 /nfs/dbraw/zinc/84/48/19/518844819.db2.gz ICMVKTAETHBZFN-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2ccccc2)cc1 ZINC000037557276 518901357 /nfs/dbraw/zinc/90/13/57/518901357.db2.gz FGUNPFIBVSSPTQ-UHFFFAOYSA-N 0 0 402.469 4.517 50 30 HJEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)c1ccco1 ZINC000000628147 519155343 /nfs/dbraw/zinc/15/53/43/519155343.db2.gz OHGHZXHJJNGAPM-UHFFFAOYSA-N 0 0 408.504 4.879 50 30 HJEARN C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1C1CC1 ZINC000024827959 519199328 /nfs/dbraw/zinc/19/93/28/519199328.db2.gz NLSAYEYYDWEWJN-UHFFFAOYSA-N 0 0 418.566 4.682 50 30 HJEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(N(C)C)cc2)cs1)c1ccccc1F ZINC000007586686 519473543 /nfs/dbraw/zinc/47/35/43/519473543.db2.gz XYTZXKTUVFUALF-JLHYYAGUSA-N 0 0 409.486 4.929 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(CC)s1 ZINC000008781147 520495703 /nfs/dbraw/zinc/49/57/03/520495703.db2.gz WFRSHOYTJQYRJZ-GOSISDBHSA-N 0 0 424.360 4.604 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000019287438 520496685 /nfs/dbraw/zinc/49/66/85/520496685.db2.gz HENDIBSTIVHGEM-SFHVURJKSA-N 0 0 418.331 4.616 50 30 HJEARN CC1=C(N=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@H](c2ccccc2)N1C ZINC000001236242 520789729 /nfs/dbraw/zinc/78/97/29/520789729.db2.gz SFMNJYGIXLKXQK-YQNSVDCASA-N 0 0 401.422 4.761 50 30 HJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000027547414 520805944 /nfs/dbraw/zinc/80/59/44/520805944.db2.gz YJCNUGLZRQUZDS-OAQYLSRUSA-N 0 0 412.411 4.711 50 30 HJEARN CCOC(=O)COc1ccccc1C(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1 ZINC000032912824 520808142 /nfs/dbraw/zinc/80/81/42/520808142.db2.gz LHTWZXFISVUJOE-ZHACJKMWSA-N 0 0 418.873 4.585 50 30 HJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 ZINC000001067202 520825504 /nfs/dbraw/zinc/82/55/04/520825504.db2.gz VWUGDZLPSMQREC-JOCHJYFZSA-N 0 0 409.432 4.676 50 30 HJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000036093489 520895662 /nfs/dbraw/zinc/89/56/62/520895662.db2.gz OGAWVTFXORJNEL-UQTBGETHSA-N 0 0 409.555 4.946 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccccc2C)c(C)n1 ZINC000032972794 521649679 /nfs/dbraw/zinc/64/96/79/521649679.db2.gz CDLSWOGQRDMMNL-UHFFFAOYSA-N 0 0 417.557 4.925 50 30 HJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(C)c2)c(C)n1 ZINC000032972898 521650657 /nfs/dbraw/zinc/65/06/57/521650657.db2.gz IKMCMVNSRVPLMD-UHFFFAOYSA-N 0 0 423.948 4.961 50 30 HJEARN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 ZINC000033918686 521886179 /nfs/dbraw/zinc/88/61/79/521886179.db2.gz PXGZVCMWRIZPLL-GUKSKWGUSA-N 0 0 411.542 4.851 50 30 biogenic HJEARN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1 ZINC000009635912 521999726 /nfs/dbraw/zinc/99/97/26/521999726.db2.gz QEBKLENIGIBCMU-LFVJCYFKSA-N 0 0 422.506 4.563 50 30 HJEARN COc1ccc(/C(C)=N/n2c(COc3ccc(C)cc3)nc3ccccc3c2=O)cc1 ZINC000000639534 523362728 /nfs/dbraw/zinc/36/27/28/523362728.db2.gz QBICNIRJSNOFSF-OVVQPSECSA-N 0 0 413.477 4.565 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102865504 523378925 /nfs/dbraw/zinc/37/89/25/523378925.db2.gz SERPTTUKWCXHER-YDJIHCHBSA-N 0 0 423.852 4.564 50 30 HJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000012662942 523425842 /nfs/dbraw/zinc/42/58/42/523425842.db2.gz ANELZUHUTITKFR-CFRMEGHHSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(C)c2)c1C ZINC000032972187 523638829 /nfs/dbraw/zinc/63/88/29/523638829.db2.gz QSPHEDCPNSVCIL-UHFFFAOYSA-N 0 0 421.520 4.674 50 30 HJEARN CCc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984184 523964255 /nfs/dbraw/zinc/96/42/55/523964255.db2.gz RWZBNSPNGGNKJX-UHFFFAOYSA-N 0 0 419.502 4.907 50 30 HJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC ZINC000021722163 524077213 /nfs/dbraw/zinc/07/72/13/524077213.db2.gz HOQVHPAXFBOEQD-QFIPXVFZSA-N 0 0 405.498 4.651 50 30 HJEARN Cc1ccc(C)c(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1 ZINC000020558886 524120148 /nfs/dbraw/zinc/12/01/48/524120148.db2.gz WXMFDYIFMIKAJU-HZHRSRAPSA-N 0 0 418.518 4.790 50 30 HJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccccc3)S2(=O)=O)cc1 ZINC000020575664 524485972 /nfs/dbraw/zinc/48/59/72/524485972.db2.gz NJVLMZNFBPZJRD-UYRXBGFRSA-N 0 0 410.520 4.543 50 30 HJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000009482070 524902487 /nfs/dbraw/zinc/90/24/87/524902487.db2.gz KYFDNVNWBPHYJY-WAIKUNEKSA-N 0 0 416.477 4.958 50 30 HJEARN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c1OC ZINC000020650870 525767056 /nfs/dbraw/zinc/76/70/56/525767056.db2.gz GYIKUMODMFEJBP-DBYZZWJSSA-N 0 0 423.509 4.504 50 30 biogenic HJEARN COc1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984340 526142597 /nfs/dbraw/zinc/14/25/97/526142597.db2.gz NSWPJINURQXVMW-UHFFFAOYSA-N 0 0 423.465 4.792 50 30 HJEARN Cc1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1-c1ccc(C)cc1 ZINC000035540081 526377773 /nfs/dbraw/zinc/37/77/73/526377773.db2.gz OFIAPWBTYFZXAK-HYARGMPZSA-N 0 0 418.566 4.857 50 30 HJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1CCCC1 ZINC000021721994 526827732 /nfs/dbraw/zinc/82/77/32/526827732.db2.gz AIZPSSQQYHDEBB-XMMPIXPASA-N 0 0 421.566 4.787 50 30 HJEARN O=C1Nc2ccccc2C12C/C(=C\c1cccc(O)c1)C(=O)/C(=C/c1cccc(O)c1)C2 ZINC000040146067 527090155 /nfs/dbraw/zinc/09/01/55/527090155.db2.gz LAOCXHGIENDLCS-AYKLPDECSA-N 0 0 423.468 4.818 50 30 HJEARN O=C(Nc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000102055154 527154963 /nfs/dbraw/zinc/15/49/63/527154963.db2.gz ISXZVEGCKPFFCB-UHFFFAOYSA-N 0 0 418.053 4.856 50 30 HJEARN Cn1cnnc1Sc1ccc(/C=C/C(=O)c2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000009612434 527529833 /nfs/dbraw/zinc/52/98/33/527529833.db2.gz QXTCHPTYQLRAGA-PKNBQFBNSA-N 0 0 416.462 4.924 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000626381 557022749 /nfs/dbraw/zinc/02/27/49/557022749.db2.gz IHIFJMCQMGWFKV-HSZRJFAPSA-N 0 0 422.569 4.842 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1 ZINC000000702986 557062399 /nfs/dbraw/zinc/06/23/99/557062399.db2.gz IIUBZEVSUFAZTE-OAQYLSRUSA-N 0 0 415.401 4.510 50 30 HJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 ZINC000000844418 557098623 /nfs/dbraw/zinc/09/86/23/557098623.db2.gz ZYAGJCBXRMTGMJ-HSZRJFAPSA-N 0 0 409.526 4.929 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(OC)c(OC)c1Cl ZINC000001028751 557145885 /nfs/dbraw/zinc/14/58/85/557145885.db2.gz AVONFMMOVPWFHQ-KDOFPFPSSA-N 0 0 420.914 4.738 50 30 HJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(F)c2)cc1 ZINC000001081986 557175614 /nfs/dbraw/zinc/17/56/14/557175614.db2.gz TUKKYRHOZHGCAZ-HSZRJFAPSA-N 0 0 421.468 4.546 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 ZINC000001170861 557223826 /nfs/dbraw/zinc/22/38/26/557223826.db2.gz FUOLQLBIDSAFPJ-FHWWYNCCSA-N 0 0 417.892 4.747 50 30 HJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000002190433 557325112 /nfs/dbraw/zinc/32/51/12/557325112.db2.gz MTHUPHUKUZYUSE-XMMPIXPASA-N 0 0 417.505 4.511 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1 ZINC000002754709 557379873 /nfs/dbraw/zinc/37/98/73/557379873.db2.gz HDDNODRDLFBKNB-SFHVURJKSA-N 0 0 405.585 4.648 50 30 HJEARN N=C(Nc1nc2ccccc2s1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000002952325 557430394 /nfs/dbraw/zinc/43/03/94/557430394.db2.gz HMRUAXFVILDHKG-LBPRGKRZSA-N 0 0 423.260 4.880 50 30 HJEARN Oc1ccccc1CN=Nc1nc(-c2cccnc2)nc2sc3c(c21)CCCC3 ZINC000004154926 557521065 /nfs/dbraw/zinc/52/10/65/557521065.db2.gz ZYVINWMAQBNZQE-ZMOGYAJESA-N 0 0 401.495 4.784 50 30 HJEARN CCCc1c(C(=O)ONC(=N)c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 ZINC000004324017 557541394 /nfs/dbraw/zinc/54/13/94/557541394.db2.gz UIRCJJNUMIQVNB-UHFFFAOYSA-N 0 0 404.514 4.600 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000004632282 557574653 /nfs/dbraw/zinc/57/46/53/557574653.db2.gz KXVAUPPNGKPBQZ-FQEVSTJZSA-N 0 0 413.539 4.704 50 30 HJEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O ZINC000004667420 557578877 /nfs/dbraw/zinc/57/88/77/557578877.db2.gz LIEDIAOTRZYZAI-KPKJPENVSA-N 0 0 402.288 4.536 50 30 HJEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000004700694 557583640 /nfs/dbraw/zinc/58/36/40/557583640.db2.gz QTIAGIKBDZACTD-YUCJCZDXSA-N 0 0 408.310 4.584 50 30 HJEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000004873116 557608820 /nfs/dbraw/zinc/60/88/20/557608820.db2.gz XZOHMKVWHLSCHJ-PTNGSMBKSA-N 0 0 405.397 4.859 50 30 HJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2Cl)nc1 ZINC000005101317 557635492 /nfs/dbraw/zinc/63/54/92/557635492.db2.gz XCRPBRKIIPJZTM-NRFANRHFSA-N 0 0 407.901 4.650 50 30 HJEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005105907 557636783 /nfs/dbraw/zinc/63/67/83/557636783.db2.gz MBCREPRKWJLWQD-HSZRJFAPSA-N 0 0 405.454 4.902 50 30 HJEARN CC1(C)CC(=O)C(C(c2ccc3c(c2)OCO3)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000005295350 557643582 /nfs/dbraw/zinc/64/35/82/557643582.db2.gz YFXLKVJEFRKWQD-UHFFFAOYSA-N 0 0 412.482 4.901 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005408176 557651727 /nfs/dbraw/zinc/65/17/27/557651727.db2.gz IVDYOVFMEDOIMI-RBBKRZOGSA-N 0 0 405.494 4.567 50 30 HJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000005409270 557651881 /nfs/dbraw/zinc/65/18/81/557651881.db2.gz AZUNAPVPGNESIO-QFIPXVFZSA-N 0 0 401.437 4.647 50 30 HJEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005490780 557657353 /nfs/dbraw/zinc/65/73/53/557657353.db2.gz XTBOQUYAYHMZCV-JOCHJYFZSA-N 0 0 419.550 4.719 50 30 HJEARN C[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)/C=C/N(C)C ZINC000005528673 557659796 /nfs/dbraw/zinc/65/97/96/557659796.db2.gz RMCUCRSMTVLFCC-MMQHEFTJSA-N 0 0 412.839 4.756 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000005595692 557663969 /nfs/dbraw/zinc/66/39/69/557663969.db2.gz MBMSLBHIEUKGQW-JOCHJYFZSA-N 0 0 417.436 4.613 50 30 HJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000005645104 557666290 /nfs/dbraw/zinc/66/62/90/557666290.db2.gz QHTRVGNHNMFZGA-NRFANRHFSA-N 0 0 421.928 4.978 50 30 HJEARN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000006008334 557684170 /nfs/dbraw/zinc/68/41/70/557684170.db2.gz LWSYTJWXSMGIKM-WSDLNYQXSA-N 0 0 408.918 4.572 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000006186915 557693429 /nfs/dbraw/zinc/69/34/29/557693429.db2.gz WFJMUSWQOHIGPL-HSZRJFAPSA-N 0 0 412.489 4.984 50 30 HJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006412480 557701856 /nfs/dbraw/zinc/70/18/56/557701856.db2.gz CHEMNDREINYRLJ-AUEPDCJTSA-N 0 0 405.801 4.685 50 30 HJEARN O=C(/C=C\c1c(Cl)cccc1Cl)c1cc(Br)ccc(=O)c1O ZINC000097474835 557809504 /nfs/dbraw/zinc/80/95/04/557809504.db2.gz LTODMCAFDXMWNU-ALCCZGGFSA-N 0 0 400.055 4.718 50 30 HJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009271837 557834089 /nfs/dbraw/zinc/83/40/89/557834089.db2.gz ZIRLMTQSQJPILE-NRFANRHFSA-N 0 0 418.880 4.822 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009335244 557837634 /nfs/dbraw/zinc/83/76/34/557837634.db2.gz YCNFHXGDWBFPRC-BJUXRVGASA-N 0 0 417.893 4.625 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009340021 557837877 /nfs/dbraw/zinc/83/78/77/557837877.db2.gz XYJSDFBUESSWKB-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN CC(=O)Oc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 ZINC000009359486 557839509 /nfs/dbraw/zinc/83/95/09/557839509.db2.gz UMZZOTBDBDKTRK-XMMPIXPASA-N 0 0 418.493 4.775 50 30 HJEARN Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3cc(Cl)ccc32)cc1 ZINC000010059536 557854701 /nfs/dbraw/zinc/85/47/01/557854701.db2.gz JAZAQFKPBXSSBB-GTCGAKFVSA-N 0 0 421.880 4.648 50 30 HJEARN C/C(=N/N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 ZINC000019772962 558280506 /nfs/dbraw/zinc/28/05/06/558280506.db2.gz PLTHFMOOQZDNHY-JCMHNJIXSA-N 0 0 406.755 4.644 50 30 HJEARN O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(I)cc2)c1 ZINC000019800077 558285229 /nfs/dbraw/zinc/28/52/29/558285229.db2.gz XQZAMSVTIBXPFE-QGMBQPNBSA-N 0 0 418.137 4.551 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000019847920 558294614 /nfs/dbraw/zinc/29/46/14/558294614.db2.gz FASGRLKMAYCTLT-SPLOXXLWSA-N 0 0 411.498 4.812 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccnc1 ZINC000019848612 558294782 /nfs/dbraw/zinc/29/47/82/558294782.db2.gz DLUAXWKOWKVCSL-VGOFRKELSA-N 0 0 422.912 4.660 50 30 HJEARN C[C@@H]1CN(CN2c3ccccc3/C(=N\c3ccc(Cl)c(Cl)c3)C2=O)C[C@@H](C)O1 ZINC000012418016 558402843 /nfs/dbraw/zinc/40/28/43/558402843.db2.gz OZUWZPCOZJGTQH-ZTQJLRSISA-N 0 0 418.324 4.528 50 30 HJEARN C=CCn1c(SCc2cc(F)ccc2F)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346285 558427620 /nfs/dbraw/zinc/42/76/20/558427620.db2.gz QEYZTJMQCGQLEP-UHFFFAOYSA-N 0 0 403.454 4.719 50 30 HJEARN 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4.884 50 30 HJEARN COc1cc(C=Nc2c(-c3ccco3)nc3ccccn32)cc(Br)c1O ZINC000252621551 559278755 /nfs/dbraw/zinc/27/87/55/559278755.db2.gz NBESCRZOGMGZLP-UHFFFAOYSA-N 0 0 412.243 4.822 50 30 HJEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ncccn1 ZINC000001283093 560572875 /nfs/dbraw/zinc/57/28/75/560572875.db2.gz TUXXRQBUOUKQSK-UHFFFAOYSA-N 0 0 423.501 4.808 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000005470740 560593104 /nfs/dbraw/zinc/59/31/04/560593104.db2.gz CPMNSFMVHQHOCK-UHFFFAOYSA-N 0 0 410.326 4.969 50 30 HJEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2C)cc1OC ZINC000005485348 560597059 /nfs/dbraw/zinc/59/70/59/560597059.db2.gz ADMAXUBGHCJNKM-OAHLLOKOSA-N 0 0 420.509 4.808 50 30 HJEARN C=CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000005546158 560607621 /nfs/dbraw/zinc/60/76/21/560607621.db2.gz LFMODBDTVPBAEJ-ALAMRGAJSA-N 0 0 421.566 4.758 50 30 HJEARN Brc1cc(C=NN=c2[nH]c3ccccc3s2)oc1Br ZINC000005605071 560629849 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CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2C)cc1 ZINC000046125672 568428506 /nfs/dbraw/zinc/42/85/06/568428506.db2.gz NFRXIDVZZVDIOL-UHFFFAOYSA-N 0 0 422.916 4.840 50 30 HJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046125599 568428546 /nfs/dbraw/zinc/42/85/46/568428546.db2.gz KVOYBJHOGAUHKZ-UHFFFAOYSA-N 0 0 422.916 4.704 50 30 HJEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)c1 ZINC000046125895 568428557 /nfs/dbraw/zinc/42/85/57/568428557.db2.gz XIPGORIRIYQBQR-UHFFFAOYSA-N 0 0 402.498 4.612 50 30 HJEARN O=C(N=C(NCc1cccnc1)Nc1cccc(C(F)(F)F)c1)c1cccc(F)c1 ZINC000046128665 568428991 /nfs/dbraw/zinc/42/89/91/568428991.db2.gz WPCQFRJBXWLGLT-UHFFFAOYSA-N 0 0 416.378 4.638 50 30 HJEARN COc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000005361851 568443288 /nfs/dbraw/zinc/44/32/88/568443288.db2.gz VAVBLRCMQBYUPB-WUXMJOGZSA-N 0 0 401.418 4.572 50 30 HJEARN CCc1nc(SCC(=O)N[C@@H](C)c2ccccc2)c(C#N)c(C(F)(F)F)c1C ZINC000000663924 568460342 /nfs/dbraw/zinc/46/03/42/568460342.db2.gz GBVGIAGYKAPYKT-ZDUSSCGKSA-N 0 0 407.461 4.812 50 30 HJEARN C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000005776440 568505308 /nfs/dbraw/zinc/50/53/08/568505308.db2.gz ZJSRJASQPYCJQU-OAHLLOKOSA-N 0 0 418.632 4.524 50 30 HJEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(OCC)cc3[N+](=O)[O-])o2)SC1=S ZINC000020238604 568595953 /nfs/dbraw/zinc/59/59/53/568595953.db2.gz NPJHUHDPVMCLOD-BOPFTXTBSA-N 0 0 416.480 4.641 50 30 HJEARN Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](C#N)c3cccc(Br)c3)s2)o1 ZINC000095393520 568604172 /nfs/dbraw/zinc/60/41/72/568604172.db2.gz RKKIONBMAUPVMR-AWEZNQCLSA-N 0 0 416.300 4.777 50 30 HJEARN N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)nc1 ZINC000095531733 568635263 /nfs/dbraw/zinc/63/52/63/568635263.db2.gz ZTCFWANKOHVCQP-HXUWFJFHSA-N 0 0 400.457 4.614 50 30 HJEARN N#Cc1ccc(N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)nc1 ZINC000095531734 568635340 /nfs/dbraw/zinc/63/53/40/568635340.db2.gz ZTCFWANKOHVCQP-FQEVSTJZSA-N 0 0 400.457 4.614 50 30 HJEARN Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C(C)C)c1C#N ZINC000018544053 568720128 /nfs/dbraw/zinc/72/01/28/568720128.db2.gz JYJWYFJLXRJEQP-UHFFFAOYSA-N 0 0 415.522 4.636 50 30 HJEARN CC(C)CSc1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1 ZINC000096399463 568747885 /nfs/dbraw/zinc/74/78/85/568747885.db2.gz JBFUMFQBDNJFNH-UHFFFAOYSA-N 0 0 403.554 4.717 50 30 HJEARN N#Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 ZINC000000901344 568749361 /nfs/dbraw/zinc/74/93/61/568749361.db2.gz RWXLJBMOOSFAHD-UHFFFAOYSA-N 0 0 420.441 4.826 50 30 HJEARN C[C@H](Oc1cccc(Br)c1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000954563 568758568 /nfs/dbraw/zinc/75/85/68/568758568.db2.gz WERGEMSSDPQAKC-NEPJUHHUSA-N 0 0 419.344 4.913 50 30 HJEARN COc1cccc([C@H](Nc2cc(C)c(C#N)c3nc4ccccc4n32)c2nccn2C)c1 ZINC000025251934 568761466 /nfs/dbraw/zinc/76/14/66/568761466.db2.gz KSYHSGNCPUSMSK-QHCPKHFHSA-N 0 0 422.492 4.611 50 30 HJEARN COc1ccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000001043485 568764395 /nfs/dbraw/zinc/76/43/95/568764395.db2.gz MCFZCCGXXHZJGJ-UHFFFAOYSA-N 0 0 412.367 4.909 50 30 HJEARN COc1ccc(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000001062059 568766427 /nfs/dbraw/zinc/76/64/27/568766427.db2.gz HNSASPUYXOLIEB-LJQANCHMSA-N 0 0 420.465 4.767 50 30 HJEARN C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4c3cccc4C)c(=O)oc21 ZINC000001075061 568766996 /nfs/dbraw/zinc/76/69/96/568766996.db2.gz OPGUXYODAYJNEJ-UHFFFAOYSA-N 0 0 400.478 4.592 50 30 HJEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccc(C)c1 ZINC000002635002 568791893 /nfs/dbraw/zinc/79/18/93/568791893.db2.gz KEDOSMPFKMUAFP-UHFFFAOYSA-N 0 0 404.539 4.511 50 30 HJEARN CC(C)Cc1ccc(C#N)c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000215734498 568796120 /nfs/dbraw/zinc/79/61/20/568796120.db2.gz MLBLZTUUCUKOEG-UHFFFAOYSA-N 0 0 409.433 4.781 50 30 HJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(Cl)c2Cl)c1 ZINC000002656043 568797967 /nfs/dbraw/zinc/79/79/67/568797967.db2.gz HZAWWFCRDAKADM-UHFFFAOYSA-N 0 0 405.281 4.714 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000002661716 568799302 /nfs/dbraw/zinc/79/93/02/568799302.db2.gz DKYXXCBKKAOGBM-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)c(C)c1Cl ZINC000002744508 568806262 /nfs/dbraw/zinc/80/62/62/568806262.db2.gz GQDSMCKQKRKHQY-UHFFFAOYSA-N 0 0 414.918 4.859 50 30 HJEARN CCn1cc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cn1 ZINC000002806617 568810934 /nfs/dbraw/zinc/81/09/34/568810934.db2.gz MNQKTPGYPUOYPD-UHFFFAOYSA-N 0 0 413.506 4.792 50 30 HJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@]21C ZINC000257357467 568818211 /nfs/dbraw/zinc/81/82/11/568818211.db2.gz OFUOIZWAZDUXAZ-MEXYUFNDSA-N 0 0 402.575 4.695 50 30 HJEARN COc1c(Cl)cc(Cl)cc1-c1c(C#N)c2nc3ccccc3n2c(N)c1C#N ZINC000001175314 568818900 /nfs/dbraw/zinc/81/89/00/568818900.db2.gz KMPWAUFHNSQJOM-UHFFFAOYSA-N 0 0 408.248 4.795 50 30 HJEARN COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC ZINC000005901708 568828989 /nfs/dbraw/zinc/82/89/89/568828989.db2.gz VRSGINXPSLBTAS-OAHLLOKOSA-N 0 0 412.555 4.969 50 30 HJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cccc(OC)c2)C3=O)cc1 ZINC000005959316 568832387 /nfs/dbraw/zinc/83/23/87/568832387.db2.gz JUOUEMLQJIZXOZ-CFRMEGHHSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN C=CCN1c2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc2C1=O ZINC000003040721 568847731 /nfs/dbraw/zinc/84/77/31/568847731.db2.gz DIPWMGSCCJOTNT-UHFFFAOYSA-N 0 0 400.503 4.914 50 30 HJEARN N#Cc1ccc(Nc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3o2)cc1 ZINC000012545311 568850223 /nfs/dbraw/zinc/85/02/23/568850223.db2.gz OXJLWVPNXCCXNI-UHFFFAOYSA-N 0 0 424.869 4.897 50 30 HJEARN N#Cc1ccsc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000003300492 568852907 /nfs/dbraw/zinc/85/29/07/568852907.db2.gz QMAVQROBCCUGKU-UHFFFAOYSA-N 0 0 411.291 4.937 50 30 HJEARN CCCCC(=O)O/N=C1/c2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000003063893 568853249 /nfs/dbraw/zinc/85/32/49/568853249.db2.gz FUZZGDCDDVZKIY-PLRJNAJWSA-N 0 0 404.388 4.690 50 30 HJEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(F)cc2)c1O ZINC000003113614 568856290 /nfs/dbraw/zinc/85/62/90/568856290.db2.gz JGTGHJCAEVKVNI-CNHKJKLMSA-N 0 0 403.045 4.816 50 30 HJEARN Cc1snc(SCc2nc(COc3ccc(Cl)cc3Cl)n[nH]2)c1C#N ZINC000003128079 568857300 /nfs/dbraw/zinc/85/73/00/568857300.db2.gz MMEYLXOAOHFWQW-UHFFFAOYSA-N 0 0 412.327 4.619 50 30 HJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)CC)c1 ZINC000003318169 568879681 /nfs/dbraw/zinc/87/96/81/568879681.db2.gz STCBJXJYAXGPGY-UHFFFAOYSA-N 0 0 420.962 4.640 50 30 HJEARN N#Cc1c2c(sc1NC(=O)CSc1ncc(C(F)(F)F)cc1Cl)CCC2 ZINC000003347924 568884932 /nfs/dbraw/zinc/88/49/32/568884932.db2.gz YZYAACHOQJPHSX-UHFFFAOYSA-N 0 0 417.865 4.906 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21 ZINC000003353123 568886177 /nfs/dbraw/zinc/88/61/77/568886177.db2.gz HXAIOWRZSWFKSA-ZJSXRUAMSA-N 0 0 411.534 4.777 50 30 HJEARN C=CCn1c(Sc2ccc(Cl)cc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O ZINC000003425381 568900285 /nfs/dbraw/zinc/90/02/85/568900285.db2.gz PSWDRMJVRZXRBF-UHFFFAOYSA-N 0 0 407.904 4.974 50 30 HJEARN COc1ccc(C#N)cc1NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c21 ZINC000058230952 568903624 /nfs/dbraw/zinc/90/36/24/568903624.db2.gz BWLPHEISPVPZOM-UHFFFAOYSA-N 0 0 402.410 4.541 50 30 HJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 ZINC000012660560 568906987 /nfs/dbraw/zinc/90/69/87/568906987.db2.gz COKJNSWJODVMLF-MRXNPFEDSA-N 0 0 421.747 4.778 50 30 HJEARN CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000004108601 568909573 /nfs/dbraw/zinc/90/95/73/568909573.db2.gz RMRHUODULWCZTL-UHFFFAOYSA-N 0 0 408.668 4.872 50 30 HJEARN C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000003555793 568915381 /nfs/dbraw/zinc/91/53/81/568915381.db2.gz GAXQXVVUYYOVPQ-UHFFFAOYSA-N 0 0 424.482 4.543 50 30 HJEARN Cc1ccc2c(ncc(C(=O)N3CCCC[C@H]3C)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000049005334 568916834 /nfs/dbraw/zinc/91/68/34/568916834.db2.gz PERYGDKSYMYNCG-OAHLLOKOSA-N 0 0 403.461 4.707 50 30 HJEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C/c1cccc([N+](=O)[O-])c1 ZINC000001386477 568922807 /nfs/dbraw/zinc/92/28/07/568922807.db2.gz OUFXPSJLFBYWIS-ZVBGSRNCSA-N 0 0 403.753 4.542 50 30 HJEARN C=CCN(c1ccccc1)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000003742075 568925600 /nfs/dbraw/zinc/92/56/00/568925600.db2.gz UHWOHDHJQJOROI-DEOSSOPVSA-N 0 0 400.478 4.830 50 30 HJEARN C=C(C)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000004033472 568934961 /nfs/dbraw/zinc/93/49/61/568934961.db2.gz KUUYKOPSBDMDDU-HNNXBMFYSA-N 0 0 410.315 4.895 50 30 HJEARN COc1cc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000001423023 568938419 /nfs/dbraw/zinc/93/84/19/568938419.db2.gz WMDWVFGXDUODCU-SFHVURJKSA-N 0 0 406.478 4.948 50 30 HJEARN CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)s1 ZINC000001422412 568938521 /nfs/dbraw/zinc/93/85/21/568938521.db2.gz CGSOALDAUPKRRI-ZDUSSCGKSA-N 0 0 417.531 4.705 50 30 HJEARN Cc1cc(Cc2cnc(NC(=O)c3ccc(C#N)cc3)s2)ccc1Br ZINC000059284354 568949803 /nfs/dbraw/zinc/94/98/03/568949803.db2.gz UHWZHNDYHXJSDQ-UHFFFAOYSA-N 0 0 412.312 4.929 50 30 HJEARN Cc1ccc(-c2csc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)n2)cc1 ZINC000015670056 568961165 /nfs/dbraw/zinc/96/11/65/568961165.db2.gz VSAQKNYWDNBEIR-UHFFFAOYSA-N 0 0 420.563 4.995 50 30 HJEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Oc4ccccc4)cc3)sc2C1 ZINC000004275219 568962141 /nfs/dbraw/zinc/96/21/41/568962141.db2.gz USZWQUYJXZTQRW-UHFFFAOYSA-N 0 0 417.490 4.569 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1C ZINC000008365544 568978485 /nfs/dbraw/zinc/97/84/85/568978485.db2.gz DVWOAJXFDPUWCI-HNNXBMFYSA-N 0 0 413.572 4.632 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(C)c1 ZINC000008365536 568978562 /nfs/dbraw/zinc/97/85/62/568978562.db2.gz IDMMNIDAXKHBTH-OAHLLOKOSA-N 0 0 413.572 4.632 50 30 HJEARN C[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1c(F)cccc1F ZINC000008176481 568979965 /nfs/dbraw/zinc/97/99/65/568979965.db2.gz IJGZHGWXVRBMGG-CQSZACIVSA-N 0 0 406.388 4.687 50 30 HJEARN CCOc1cc(C#N)ccc1Oc1nc(CN2CCCC2)nc2sc(C)c(C)c21 ZINC000008190993 568981242 /nfs/dbraw/zinc/98/12/42/568981242.db2.gz JUPDKGZRPMXSLT-UHFFFAOYSA-N 0 0 408.527 4.967 50 30 HJEARN C=CCn1c(SCc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1Cl ZINC000085410576 568986038 /nfs/dbraw/zinc/98/60/38/568986038.db2.gz ZEFSNNUXUVDEQU-UHFFFAOYSA-N 0 0 424.957 4.969 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3OC)n2CC=C)c1C ZINC000006076737 568992845 /nfs/dbraw/zinc/99/28/45/568992845.db2.gz PHFMABJTRPSTGF-UHFFFAOYSA-N 0 0 422.554 4.719 50 30 HJEARN c1ccc(COc2ccc(CN=Nc3nnnn3-c3cccc4ccccc43)cc2)cc1 ZINC000008404560 569001136 /nfs/dbraw/zinc/00/11/36/569001136.db2.gz WXDOHQIHQAFQJH-YZSQISJMSA-N 0 0 420.476 4.841 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2ccccc2o1 ZINC000015018918 569004479 /nfs/dbraw/zinc/00/44/79/569004479.db2.gz RZSIKBPKOJNLMX-UHFFFAOYSA-N 0 0 408.458 4.747 50 30 HJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 ZINC000016736229 569005364 /nfs/dbraw/zinc/00/53/64/569005364.db2.gz GPWFZXNRNAFGJY-HSZRJFAPSA-N 0 0 424.456 4.811 50 30 HJEARN C=CCn1c(SCC(=O)OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002092819 569006882 /nfs/dbraw/zinc/00/68/82/569006882.db2.gz AZQLBYHGOQKBSQ-UHFFFAOYSA-N 0 0 424.566 4.510 50 30 biogenic HJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1C ZINC000002353305 569007211 /nfs/dbraw/zinc/00/72/11/569007211.db2.gz WOIJNMMPQPHSJM-UHFFFAOYSA-N 0 0 408.527 4.569 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000002447724 569007363 /nfs/dbraw/zinc/00/73/63/569007363.db2.gz URJSDBDFBOEKHS-UHFFFAOYSA-N 0 0 422.554 4.699 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccnc1 ZINC000002408116 569007433 /nfs/dbraw/zinc/00/74/33/569007433.db2.gz OBTNYONYZNUTGG-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1[O-] ZINC000001512326 569009383 /nfs/dbraw/zinc/00/93/83/569009383.db2.gz NXJDGHAKEFQVJQ-OEAKJJBVSA-N 0 0 405.410 4.702 50 30 HJEARN N#Cc1ccc(C(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1 ZINC000015863770 569016290 /nfs/dbraw/zinc/01/62/90/569016290.db2.gz DWYOYHYNZPRTJY-UHFFFAOYSA-N 0 0 404.495 4.939 50 30 HJEARN C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@@H](C)Oc1ccccc1 ZINC000017090104 569016942 /nfs/dbraw/zinc/01/69/42/569016942.db2.gz RNLUVIORZXGUCL-QGZVFWFLSA-N 0 0 414.575 4.535 50 30 HJEARN C=CCn1c(S[C@@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000019297734 569017879 /nfs/dbraw/zinc/01/78/79/569017879.db2.gz KKKHWLLJYQYUJW-ZFWWWQNUSA-N 0 0 418.632 4.570 50 30 HJEARN Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000012916263 569022593 /nfs/dbraw/zinc/02/25/93/569022593.db2.gz KJLQUJWUYCKWPQ-UHFFFAOYSA-N 0 0 415.518 4.729 50 30 HJEARN COc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000008686717 569031968 /nfs/dbraw/zinc/03/19/68/569031968.db2.gz DEICHIKPKMWEFD-OVCLIPMQSA-N 0 0 407.491 4.701 50 30 aggregator HJEARN COc1ccccc1N(Cc1ccccc1C#N)S(=O)(=O)c1cccc(Cl)c1 ZINC000013011634 569050412 /nfs/dbraw/zinc/05/04/12/569050412.db2.gz GUXVAWILNYTPSX-UHFFFAOYSA-N 0 0 412.898 4.616 50 30 HJEARN C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000013011328 569050581 /nfs/dbraw/zinc/05/05/81/569050581.db2.gz ZVNFIOXPQRDDNR-SFHVURJKSA-N 0 0 404.535 4.822 50 30 HJEARN COC(=O)c1ccc(N=C2SC(=CNc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 ZINC000006449764 569053121 /nfs/dbraw/zinc/05/31/21/569053121.db2.gz VFSCOHMUVNGPRU-BPRJVQAXSA-N 0 0 415.902 4.581 50 30 HJEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000000721232 569060219 /nfs/dbraw/zinc/06/02/19/569060219.db2.gz YCTBJIWPGUNBSL-JYFCICGUSA-N 0 0 411.457 4.878 50 30 biogenic HJEARN N#Cc1ccc(CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 ZINC000006550893 569065400 /nfs/dbraw/zinc/06/54/00/569065400.db2.gz FCIYKEWVBYKRQS-UHFFFAOYSA-N 0 0 405.504 4.563 50 30 HJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)n1 ZINC000005092881 569071742 /nfs/dbraw/zinc/07/17/42/569071742.db2.gz UUMRCPJGUKODOM-JOCHJYFZSA-N 0 0 401.510 4.633 50 30 HJEARN CCc1cc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n2c3ccccc3nc2c1C#N ZINC000006649015 569081513 /nfs/dbraw/zinc/08/15/13/569081513.db2.gz MUIZPTCSSDRMMR-HZPDHXFCSA-N 0 0 406.555 4.803 50 30 HJEARN Cc1c(C)n(CC(C)C)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000006670236 569086763 /nfs/dbraw/zinc/08/67/63/569086763.db2.gz NCDPERMGQXIOKX-PGGKNCGUSA-N 0 0 410.909 4.556 50 30 HJEARN C=CCN(Cc1nccn1Cc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000006689364 569089318 /nfs/dbraw/zinc/08/93/18/569089318.db2.gz IMXSCNBBFMMTAW-UHFFFAOYSA-N 0 0 423.582 4.542 50 30 HJEARN CCc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006720755 569098920 /nfs/dbraw/zinc/09/89/20/569098920.db2.gz GRCINFAWBVPXIB-QHCPKHFHSA-N 0 0 404.485 4.995 50 30 HJEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(OCC)cc1 ZINC000006743224 569107965 /nfs/dbraw/zinc/10/79/65/569107965.db2.gz XRLZBLDTGDDQKS-HSZRJFAPSA-N 0 0 403.482 4.529 50 30 HJEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006782333 569120555 /nfs/dbraw/zinc/12/05/55/569120555.db2.gz CVPUNFTWQMQUAK-PXNSSMCTSA-N 0 0 411.523 4.629 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3ccccc3F)C12 ZINC000006817787 569138678 /nfs/dbraw/zinc/13/86/78/569138678.db2.gz SUEJKQALQYKPHQ-HXUWFJFHSA-N 0 0 406.486 4.732 50 30 HJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1 ZINC000002088610 569152121 /nfs/dbraw/zinc/15/21/21/569152121.db2.gz HJEOGJWDUXEFOQ-MHECFPHRSA-N 0 0 405.494 4.985 50 30 HJEARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1 ZINC000006870143 569160318 /nfs/dbraw/zinc/16/03/18/569160318.db2.gz CWABEMSTRDZTBK-UHFFFAOYSA-N 0 0 417.490 4.528 50 30 HJEARN O=C1N/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)S[C@H]1Cc1ccccc1 ZINC000006885285 569169079 /nfs/dbraw/zinc/16/90/79/569169079.db2.gz UELGCEWCQOUDJP-QMFLXTPQSA-N 0 0 409.898 4.764 50 30 HJEARN Cc1ccc2c(ncc(C(=O)N3CCC[C@H](C)C3)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000065114616 569179106 /nfs/dbraw/zinc/17/91/06/569179106.db2.gz RCKJSGYXRBNQPE-AWEZNQCLSA-N 0 0 403.461 4.565 50 30 HJEARN Cc1ccc2c(ncc(C(=O)N3CCC[C@@H](C)C3)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000065114617 569179122 /nfs/dbraw/zinc/17/91/22/569179122.db2.gz RCKJSGYXRBNQPE-CQSZACIVSA-N 0 0 403.461 4.565 50 30 HJEARN CC(C)CNC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000007040308 569206730 /nfs/dbraw/zinc/20/67/30/569206730.db2.gz GACFQPQKFIKNEL-LLVKDONJSA-N 0 0 413.490 4.953 50 30 HJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCCSc3ccccc32)c1C#N ZINC000007360469 569235039 /nfs/dbraw/zinc/23/50/39/569235039.db2.gz QNYJPHCGOODOCQ-UHFFFAOYSA-N 0 0 420.538 4.559 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000007425167 569238140 /nfs/dbraw/zinc/23/81/40/569238140.db2.gz JAHHENNBMZMVEN-HXUWFJFHSA-N 0 0 417.553 4.958 50 30 HJEARN N#Cc1cccc(O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1 ZINC000007441531 569239295 /nfs/dbraw/zinc/23/92/95/569239295.db2.gz ITSPYAWHSBVARV-HXUWFJFHSA-N 0 0 407.813 4.879 50 30 HJEARN C=CCOc1cccc(NC(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c1 ZINC000170609700 569245126 /nfs/dbraw/zinc/24/51/26/569245126.db2.gz KJSRXWRIOPLHHP-RTBURBONSA-N 0 0 407.297 4.680 50 30 HJEARN CC(=O)c1cccc(NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)c1 ZINC000016740645 569262071 /nfs/dbraw/zinc/26/20/71/569262071.db2.gz UWSUNBHNIFMYEO-UHFFFAOYSA-N 0 0 410.470 4.584 50 30 HJEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc(C)c(Cl)c2)c1 ZINC000017120780 569275138 /nfs/dbraw/zinc/27/51/38/569275138.db2.gz XVLVBUWHHRPLBE-UHFFFAOYSA-N 0 0 418.884 4.539 50 30 HJEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000006303752 569279730 /nfs/dbraw/zinc/27/97/30/569279730.db2.gz VOMOTTVJAGGBBZ-RGEXLXHISA-N 0 0 403.532 4.927 50 30 HJEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)c1 ZINC000000731374 569287656 /nfs/dbraw/zinc/28/76/56/569287656.db2.gz LOTGGDGZEGHLRF-ZVHZXABRSA-N 0 0 407.470 4.674 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1cc(C)ccc1C ZINC000252601205 569297022 /nfs/dbraw/zinc/29/70/22/569297022.db2.gz DXTOEWJOBOWCAM-HXUWFJFHSA-N 0 0 407.539 4.758 50 30 HJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000252604813 569297374 /nfs/dbraw/zinc/29/73/74/569297374.db2.gz GDPXTSWQTCQFGJ-UHFFFAOYSA-N 0 0 420.498 4.655 50 30 HJEARN COc1ccc(-c2c(C#N)cnc3c(N=Nc4ccccc4Cl)c(N)nn32)cc1 ZINC000252608376 569297839 /nfs/dbraw/zinc/29/78/39/569297839.db2.gz HKGVOLXYUMFMRY-UHFFFAOYSA-N 0 0 403.833 4.928 50 30 HJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3c[nH]c4ccccc34)C(=O)N2C)cc1 ZINC000252617620 569301695 /nfs/dbraw/zinc/30/16/95/569301695.db2.gz KXCXZWYLLSIARG-PNVGRYOSSA-N 0 0 405.479 4.578 50 30 HJEARN C#CCn1cc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)c2ccccc21 ZINC000252622521 569308070 /nfs/dbraw/zinc/30/80/70/569308070.db2.gz NXGJWAQKRBKJKR-KGXUUABDSA-N 0 0 415.518 4.525 50 30 HJEARN Cc1sc2ncn(N=Cc3ccc(OC(F)F)cc3)c(=O)c2c1-c1ccccc1 ZINC000252627317 569310876 /nfs/dbraw/zinc/31/08/76/569310876.db2.gz RRRZFHAGEUAXMP-UHFFFAOYSA-N 0 0 411.433 4.917 50 30 HJEARN Cc1cc(C)n(-c2nc(N=NCc3cccs3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000252632012 569313518 /nfs/dbraw/zinc/31/35/18/569313518.db2.gz VODVLUIDHYTOTI-UHFFFAOYSA-N 0 0 424.921 4.579 50 30 HJEARN C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1 ZINC000002232024 569319996 /nfs/dbraw/zinc/31/99/96/569319996.db2.gz YDCWJGPNJZQCMO-BRNMAAFJSA-N 0 0 422.506 4.662 50 30 HJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2C)cc1 ZINC000002233688 569320070 /nfs/dbraw/zinc/32/00/70/569320070.db2.gz DIDYYMQQFLUYRN-RORPNGENSA-N 0 0 400.887 4.751 50 30 HJEARN COc1ccc(/C=N/N2C=Nc3c4ccccc4[nH]c3C2)cc1COc1ccccn1 ZINC000002305103 569372421 /nfs/dbraw/zinc/37/24/21/569372421.db2.gz KZLRMSLQLMRITK-UVHMKAGCSA-N 0 0 411.465 4.660 50 30 HJEARN COc1ccc(C(=O)c2sc(Nc3cccc(Cl)c3)c(C#N)c2N)cc1OC ZINC000000658690 569383904 /nfs/dbraw/zinc/38/39/04/569383904.db2.gz PUTWLGIEGQZMNI-UHFFFAOYSA-N 0 0 413.886 4.847 50 30 HJEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)NC(C)C)c2C#N)cc1 ZINC000000658906 569383913 /nfs/dbraw/zinc/38/39/13/569383913.db2.gz YZTLKHWIQYXNDH-UHFFFAOYSA-N 0 0 423.563 4.974 50 30 HJEARN N#Cc1cnn(-c2nc(SCc3ccccc3)nc3sc4c(c32)CCCC4)c1N ZINC000002379015 569389751 /nfs/dbraw/zinc/38/97/51/569389751.db2.gz PKIGTTWOEPTJSJ-UHFFFAOYSA-N 0 0 418.551 4.502 50 30 aggregator HJEARN CCN1CCN(c2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C#N)CC1 ZINC000002399788 569394850 /nfs/dbraw/zinc/39/48/50/569394850.db2.gz URLFQIFCWLTZPO-UHFFFAOYSA-N 0 0 422.916 4.588 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c(OC)c1OC ZINC000012858284 569404117 /nfs/dbraw/zinc/40/41/17/569404117.db2.gz COADNDJOZMHJLN-XKZIYDEJSA-N 0 0 418.445 4.908 50 30 biogenic HJEARN COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000012907882 569404898 /nfs/dbraw/zinc/40/48/98/569404898.db2.gz SXZBYUVSZLNKJM-BEQMOXJMSA-N 0 0 412.507 4.504 50 30 HJEARN COc1ccccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012975794 569405636 /nfs/dbraw/zinc/40/56/36/569405636.db2.gz TUWRXOVYZHYBAB-UHFFFAOYSA-N 0 0 412.898 4.616 50 30 HJEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COCC(F)(F)F ZINC000019827861 569430651 /nfs/dbraw/zinc/43/06/51/569430651.db2.gz ORIAFZLDHGXILP-UHFFFAOYSA-N 0 0 405.420 4.559 50 30 HJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1Cl ZINC000038654374 571052906 /nfs/dbraw/zinc/05/29/06/571052906.db2.gz GEVGJQKUDCLYFF-UHFFFAOYSA-N 0 0 420.900 4.624 50 30 HJEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 ZINC000008818463 571121255 /nfs/dbraw/zinc/12/12/55/571121255.db2.gz UAAFLSGZGIHLRM-JFLMPSFJSA-N 0 0 420.476 4.610 50 30 HJEARN CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)NCc2ccccc2)n1 ZINC000008843593 571124425 /nfs/dbraw/zinc/12/44/25/571124425.db2.gz ALLWIZPTFXNJCQ-UHFFFAOYSA-N 0 0 407.461 4.678 50 30 HJEARN CC(C)OC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000008857475 571128322 /nfs/dbraw/zinc/12/83/22/571128322.db2.gz PCPCKYJZLBJUEX-UHFFFAOYSA-N 0 0 422.428 4.642 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000008901772 571144873 /nfs/dbraw/zinc/14/48/73/571144873.db2.gz VZWRLSYMBAHAHM-IBGZPJMESA-N 0 0 420.490 4.551 50 30 HJEARN C=CCN1c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2OCC(C)(C)C1=O ZINC000008958734 571181869 /nfs/dbraw/zinc/18/18/69/571181869.db2.gz KYTOLXSSJSMPID-UHFFFAOYSA-N 0 0 418.415 4.895 50 30 HJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000009008111 571210016 /nfs/dbraw/zinc/21/00/16/571210016.db2.gz NLRJLRTXDXSJBO-LJQANCHMSA-N 0 0 422.481 4.990 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl ZINC000009119822 571225082 /nfs/dbraw/zinc/22/50/82/571225082.db2.gz VTXXDODKDHDXQF-UHFFFAOYSA-N 0 0 423.881 4.553 50 30 HJEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1cccc(Cl)c1Cl ZINC000009308613 571247040 /nfs/dbraw/zinc/24/70/40/571247040.db2.gz ROAOSRSSEDSTJF-UFFVCSGVSA-N 0 0 415.309 4.813 50 30 HJEARN C=CCN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)S(C)(=O)=O ZINC000009356062 571251172 /nfs/dbraw/zinc/25/11/72/571251172.db2.gz JBVRQZKDNQJQNY-UHFFFAOYSA-N 0 0 422.506 4.683 50 30 HJEARN CCOc1ccc(-n2c(SCC#N)nnc2-c2ccc(Br)cc2)cc1 ZINC000009402827 571254925 /nfs/dbraw/zinc/25/49/25/571254925.db2.gz NBSUYCWDLGIURI-UHFFFAOYSA-N 0 0 415.316 4.711 50 30 HJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1 ZINC000009448000 571259714 /nfs/dbraw/zinc/25/97/14/571259714.db2.gz ASSQFEYCRYXLCI-GFCCVEGCSA-N 0 0 418.444 4.668 50 30 HJEARN Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)s2)c1 ZINC000009507700 571263797 /nfs/dbraw/zinc/26/37/97/571263797.db2.gz QTYCUQBGJIJKKS-UHFFFAOYSA-N 0 0 415.931 4.846 50 30 HJEARN COc1ccccc1COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000009577005 571269788 /nfs/dbraw/zinc/26/97/88/571269788.db2.gz NIGYFPUSTRMWAB-KSEXSDGBSA-N 0 0 402.402 4.619 50 30 HJEARN C=CCn1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1C ZINC000009789384 571285488 /nfs/dbraw/zinc/28/54/88/571285488.db2.gz YIWXLUWHMHTQCP-UHFFFAOYSA-N 0 0 421.497 4.751 50 30 HJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009846299 571288184 /nfs/dbraw/zinc/28/81/84/571288184.db2.gz GECMFUZDSTTYJZ-DJUDNFEDSA-N 0 0 417.893 4.625 50 30 HJEARN C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944482 571291249 /nfs/dbraw/zinc/29/12/49/571291249.db2.gz LKZBUDCXMDKJDY-AWEZNQCLSA-N 0 0 418.632 4.714 50 30 HJEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000010013501 571294031 /nfs/dbraw/zinc/29/40/31/571294031.db2.gz RDTPGBLDCDRKJE-QFIPXVFZSA-N 0 0 424.447 4.580 50 30 HJEARN CC(=O)Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1ccc(Cl)cc1 ZINC000016753164 571304631 /nfs/dbraw/zinc/30/46/31/571304631.db2.gz QVHSCGZNNZDBSP-KEBDBYFISA-N 0 0 415.862 4.776 50 30 HJEARN Cc1cc(C)[nH+]c([N-]C(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c1 ZINC000006075991 571306240 /nfs/dbraw/zinc/30/62/40/571306240.db2.gz LMEYLAWXVJIJEQ-UHFFFAOYSA-N 0 0 409.305 4.500 50 30 HJEARN Nc1nc2c(s1)C[C@@H](NC(=O)c1sc(-c3ccco3)nc1-c1ccccc1)CC2 ZINC000328591710 571310920 /nfs/dbraw/zinc/31/09/20/571310920.db2.gz WRQXDMIVFAEMHM-ZDUSSCGKSA-N 0 0 422.535 4.971 50 30 HJEARN N#Cc1ccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1 ZINC000009663972 132342230 /nfs/dbraw/zinc/34/22/30/132342230.db2.gz OBMKYMSVMDZHDG-UHFFFAOYSA-N 0 0 423.881 4.547 50 30 HJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1OC ZINC000046076255 518329623 /nfs/dbraw/zinc/32/96/23/518329623.db2.gz IQKFWPAXFNTUSF-GOSISDBHSA-N 0 0 419.502 4.918 50 30 HJEARN C=C(C)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(C)c(C)c2)cc1 ZINC000023335608 518607425 /nfs/dbraw/zinc/60/74/25/518607425.db2.gz KFBGMOQFFGAKAD-UHFFFAOYSA-N 0 0 417.509 4.639 50 30 HJEARN C=CCCC(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 ZINC000012243101 518696038 /nfs/dbraw/zinc/69/60/38/518696038.db2.gz MXMTXFABDYKRQT-UHFFFAOYSA-N 0 0 402.539 4.661 50 30 HJEARN C=CCN(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000032765000 518777046 /nfs/dbraw/zinc/77/70/46/518777046.db2.gz VYKMPILBBVNEHZ-UHFFFAOYSA-N 0 0 422.428 4.737 50 30 HJEARN C=CCN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(C)(=O)=O ZINC000001110784 518806911 /nfs/dbraw/zinc/80/69/11/518806911.db2.gz MPNRLOFFAFWXIY-UHFFFAOYSA-N 0 0 422.506 4.683 50 30 HJEARN C=CCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccccc1 ZINC000097656531 518894546 /nfs/dbraw/zinc/89/45/46/518894546.db2.gz JHMPTEDAUKCDCY-MNDPQUGUSA-N 0 0 412.489 4.571 50 30 HJEARN C=CCOc1ccc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc1 ZINC000031812787 519028436 /nfs/dbraw/zinc/02/84/36/519028436.db2.gz OMVYKSJBHCGZCA-UHFFFAOYSA-N 0 0 418.478 4.986 50 30 HJEARN C=CCOc1ccc(CN(C)C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 ZINC000023526945 519031761 /nfs/dbraw/zinc/03/17/61/519031761.db2.gz UDMYMTDUNHRQAT-UHFFFAOYSA-N 0 0 404.466 4.677 50 30 HJEARN C=CCn1c(-c2ccccc2)c(NC(=O)OCC)sc1=NN=Cc1ccc(O)cc1 ZINC000023993956 519150184 /nfs/dbraw/zinc/15/01/84/519150184.db2.gz UDSGMRRVBOLCNW-KOVWYDNOSA-N 0 0 422.510 4.611 50 30 HJEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)c1cc(Cl)sc1Cl ZINC000001132176 519161703 /nfs/dbraw/zinc/16/17/03/519161703.db2.gz GONALQCANNQYJH-UHFFFAOYSA-N 0 0 411.335 4.926 50 30 HJEARN C=CCn1c(SCc2nc3ccccc3s2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009725567 519248922 /nfs/dbraw/zinc/24/89/22/519248922.db2.gz YHLYVNIXUZFRKQ-KRWDZBQOSA-N 0 0 422.535 4.879 50 30 HJEARN C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 ZINC000023635004 519259980 /nfs/dbraw/zinc/25/99/80/519259980.db2.gz MGHRTRXBDXAGQG-CYBMUJFWSA-N 0 0 423.929 4.874 50 30 HJEARN C=CCn1nc(SCC(C)C)n2c1nc1c(c2=O)[C@@](C)(CC)Cc2ccccc2-1 ZINC000015839379 519291357 /nfs/dbraw/zinc/29/13/57/519291357.db2.gz OSEVWJXLNLHEER-QHCPKHFHSA-N 0 0 408.571 4.716 50 30 HJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006781085 519640548 /nfs/dbraw/zinc/64/05/48/519640548.db2.gz ZYPZJWFZZFOEHO-JOCHJYFZSA-N 0 0 405.454 4.758 50 30 HJEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000245253988 519757709 /nfs/dbraw/zinc/75/77/09/519757709.db2.gz XKCCGTXQWLOSQQ-ATANXXGXSA-N 0 0 422.569 4.877 50 30 HJEARN CCCCCCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc21 ZINC000098045603 520053379 /nfs/dbraw/zinc/05/33/79/520053379.db2.gz GTASRGYMGIXSHO-XMMPIXPASA-N 0 0 403.526 4.800 50 30 HJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000027533338 520529367 /nfs/dbraw/zinc/52/93/67/520529367.db2.gz LIKSSSNTKZAYHH-UZLBHIALSA-N 0 0 423.896 4.588 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccccn2)C1=O ZINC000036257878 520535714 /nfs/dbraw/zinc/53/57/14/520535714.db2.gz XYSATPIYOHTRMZ-RVDMUPIBSA-N 0 0 420.412 4.644 50 30 HJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036258206 520536381 /nfs/dbraw/zinc/53/63/81/520536381.db2.gz KFIPCNBTBSTDDC-LICLKQGHSA-N 0 0 415.898 4.898 50 30 HJEARN CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)S1)C2 ZINC000022135341 520683150 /nfs/dbraw/zinc/68/31/50/520683150.db2.gz HBDJSDPWYIRZES-DCHIZXCGSA-N 0 0 424.526 4.913 50 30 HJEARN CCCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828697 520700146 /nfs/dbraw/zinc/70/01/46/520700146.db2.gz SCQROVMSBOXUCO-SFHVURJKSA-N 0 0 414.918 4.534 50 30 HJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000027532731 520813987 /nfs/dbraw/zinc/81/39/87/520813987.db2.gz QHTRVGNHNMFZGA-OAQYLSRUSA-N 0 0 421.928 4.978 50 30 HJEARN CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccccn1 ZINC000020547311 520888649 /nfs/dbraw/zinc/88/86/49/520888649.db2.gz VJTYLNZVEAWHKR-UHFFFAOYSA-N 0 0 419.369 4.822 50 30 HJEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)CC1 ZINC000020650362 521021915 /nfs/dbraw/zinc/02/19/15/521021915.db2.gz FXKMSHGRUIOCQE-YDZHTSKRSA-N 0 0 402.494 4.732 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1 ZINC000225849070 521091426 /nfs/dbraw/zinc/09/14/26/521091426.db2.gz NNBGSICNTVWMJM-UWJYYQICSA-N 0 0 402.849 4.807 50 30 HJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCc1ccncc1 ZINC000021534100 521514465 /nfs/dbraw/zinc/51/44/65/521514465.db2.gz GJNDKMASSHEOJX-UHFFFAOYSA-N 0 0 408.889 4.532 50 30 HJEARN COc1cc(OC)c(OC)cc1CN=Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000036074480 522819206 /nfs/dbraw/zinc/81/92/06/522819206.db2.gz BCSGSRJSJDVVRG-UFFVCSGVSA-N 0 0 403.891 4.935 50 30 HJEARN COc1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 ZINC000001424885 523467715 /nfs/dbraw/zinc/46/77/15/523467715.db2.gz KWBRMCBZJLJONT-OEAKJJBVSA-N 0 0 406.394 4.582 50 30 HJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cccc(C)c2)c1C ZINC000032973270 523635070 /nfs/dbraw/zinc/63/50/70/523635070.db2.gz ZWYQEUMMPLWUPL-UHFFFAOYSA-N 0 0 417.557 4.577 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(C)c2)c1C ZINC000032971887 523638743 /nfs/dbraw/zinc/63/87/43/523638743.db2.gz QWHGVFLBKRKFKQ-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C)cc2)c1C ZINC000032971688 523639379 /nfs/dbraw/zinc/63/93/79/523639379.db2.gz ILNLLTLZYFUHQA-UHFFFAOYSA-N 0 0 423.948 4.880 50 30 HJEARN CN1/C(=N/c2ccc([N+](=O)[O-])cc2)c2ccccc2/C1=N\c1ccc([N+](=O)[O-])cc1 ZINC000100710784 523671597 /nfs/dbraw/zinc/67/15/97/523671597.db2.gz WHKRGDWLZMDJHJ-DQPVQCHKSA-N 0 0 401.382 4.605 50 30 HJEARN COC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1 ZINC000001080019 523943999 /nfs/dbraw/zinc/94/39/99/523943999.db2.gz HWJJOBKUNHIIFR-AZUAARDMSA-N 0 0 419.399 4.556 50 30 HJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c1 ZINC000033321197 524135521 /nfs/dbraw/zinc/13/55/21/524135521.db2.gz VXRPLCXGPRAOMD-IVZQSRNASA-N 0 0 402.450 4.655 50 30 HJEARN Cc1ccc(C/N=C2\C(c3cccc(OCc4ccccc4)c3)=Nc3ncnn32)cc1 ZINC000021102458 524226917 /nfs/dbraw/zinc/22/69/17/524226917.db2.gz CTOIHVMYSARTOS-SHHOIMCASA-N 0 0 407.477 4.747 50 30 HJEARN Cc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)c(C)c1 ZINC000021343521 524485888 /nfs/dbraw/zinc/48/58/88/524485888.db2.gz JTUBWWPECIDRFZ-RFYAYMHSSA-N 0 0 411.501 4.710 50 30 HJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c1 ZINC000012662447 524799642 /nfs/dbraw/zinc/79/96/42/524799642.db2.gz FDRDBFIEVLVOLY-QRVIBDJDSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1C ZINC000064775602 525264943 /nfs/dbraw/zinc/26/49/43/525264943.db2.gz VKRMRPNCJBDTLT-QHCPKHFHSA-N 0 0 412.493 4.774 50 30 HJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)c(C)c1 ZINC000012447036 525971064 /nfs/dbraw/zinc/97/10/64/525971064.db2.gz LOSSGCFCQWOCRY-SGEDCAFJSA-N 0 0 424.548 4.551 50 30 HJEARN COc1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984149 526141760 /nfs/dbraw/zinc/14/17/60/526141760.db2.gz GQOUMGLTLPADRQ-UHFFFAOYSA-N 0 0 405.475 4.653 50 30 HJEARN Cc1ccc(C)c(NC2=CSc3nnc(-c4ccccc4Br)n3N2)c1 ZINC000027525880 526257747 /nfs/dbraw/zinc/25/77/47/526257747.db2.gz DKTNVNRBSNWFJA-UHFFFAOYSA-N 0 0 414.332 4.704 50 30 HJEARN N#CCCN(C(=O)COC(=O)CSc1ccccc1Cl)c1cccc(Cl)c1 ZINC000022354315 526448861 /nfs/dbraw/zinc/44/88/61/526448861.db2.gz QCCWEZZFUACUST-UHFFFAOYSA-N 0 0 423.321 4.576 50 30 HJEARN N#CCc1ccc(NC(=O)COC(=O)/C=C\c2ccc(-c3ccccc3)s2)cc1 ZINC000096401341 526482518 /nfs/dbraw/zinc/48/25/18/526482518.db2.gz FQVJDYCUWXFBCE-QBFSEMIESA-N 0 0 402.475 4.676 50 30 HJEARN O=C1Nc2ccccc2/C1=N\c1cccc2c(/N=C3/c4ccccc4NC3=O)cccc12 ZINC000018101483 527090966 /nfs/dbraw/zinc/09/09/66/527090966.db2.gz VKTAFNXPBHOVHA-UHFFFAOYSA-N 0 0 416.440 4.986 50 30 HJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccccc1C(=O)c1ccccc1 ZINC000032908466 527326240 /nfs/dbraw/zinc/32/62/40/527326240.db2.gz YBQVWKAGMHFXOO-UHFFFAOYSA-N 0 0 402.453 4.965 50 30 HJEARN O=[N+]([O-])c1cccc(-c2csc(N=NCc3ccccc3Br)n2)c1 ZINC000031854346 527383298 /nfs/dbraw/zinc/38/32/98/527383298.db2.gz FBTXXRSDGHVSAN-NVMNQCDNSA-N 0 0 403.261 4.927 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008991504 527553906 /nfs/dbraw/zinc/55/39/06/527553906.db2.gz VNKYOYCOXWAGKE-QFIPXVFZSA-N 0 0 415.493 4.793 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Cl)Nc1cc(C)ccc1C ZINC000032972631 527629059 /nfs/dbraw/zinc/62/90/59/527629059.db2.gz ACTYXWLEVOGCOI-UHFFFAOYSA-N 0 0 423.948 4.705 50 30 HJEARN FC(F)(F)c1ccccc1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000009291891 527686993 /nfs/dbraw/zinc/68/69/93/527686993.db2.gz JVPXYSTYOUXCMQ-FOKLQQMPSA-N 0 0 414.416 4.525 50 30 HJEARN O=C1C(c2ccccc2)=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@]1(O)c1ccccc1 ZINC000000622786 557019992 /nfs/dbraw/zinc/01/99/92/557019992.db2.gz IZDJLZPCQXXPOV-VMPREFPWSA-N 0 0 418.492 4.956 50 30 HJEARN COc1ccc([C@H](CC(=O)c2ccc(C)cc2)[C@H](C#N)C(=O)N2CCCCC2)cc1 ZINC000000624391 557020957 /nfs/dbraw/zinc/02/09/57/557020957.db2.gz LAUWHMYQTFKZDF-GOTSBHOMSA-N 0 0 404.510 4.513 50 30 HJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)no1 ZINC000000708125 557065019 /nfs/dbraw/zinc/06/50/19/557065019.db2.gz LSZPDBWPNHQXLU-HXUWFJFHSA-N 0 0 420.440 4.894 50 30 HJEARN CCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000844431 557098662 /nfs/dbraw/zinc/09/86/62/557098662.db2.gz 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/nfs/dbraw/zinc/78/17/86/560781786.db2.gz JEBYQYVIPFZFGE-QFIPXVFZSA-N 0 0 400.482 4.515 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(F)cc1 ZINC000101226180 560789238 /nfs/dbraw/zinc/78/92/38/560789238.db2.gz JNSPHLYCTQKIML-OCLJWFPGSA-N 0 0 417.893 4.625 50 30 HJEARN O=C1C[C@H](c2ccc(OCCc3ccccc3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000101613245 560797398 /nfs/dbraw/zinc/79/73/98/560797398.db2.gz XANDLPOTNPITJN-JOCHJYFZSA-N 0 0 424.452 4.672 50 30 HJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102543785 560814552 /nfs/dbraw/zinc/81/45/52/560814552.db2.gz ZIXVDONVQBPBHO-HOGKFDNTSA-N 0 0 401.462 4.772 50 30 HJEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102613473 560818084 /nfs/dbraw/zinc/81/80/84/560818084.db2.gz NYYWVMHTTASMJW-MRJHHRETSA-N 0 0 419.864 4.975 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102802810 560828903 /nfs/dbraw/zinc/82/89/03/560828903.db2.gz RXGDJSSIZCZDSC-MRJHHRETSA-N 0 0 414.417 4.664 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102863288 560832292 /nfs/dbraw/zinc/83/22/92/560832292.db2.gz CIQSHFRUCKOSCU-YDJIHCHBSA-N 0 0 407.853 4.863 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000103019690 560836765 /nfs/dbraw/zinc/83/67/65/560836765.db2.gz GEZMNUMDFRVWIA-HOGKFDNTSA-N 0 0 421.493 4.726 50 30 HJEARN C/N=C1/S/C(=C/c2cn(CCOc3ccccc3C)c3ccccc23)C(=O)N1C ZINC000103686466 560843878 /nfs/dbraw/zinc/84/38/78/560843878.db2.gz QCAJXRBXIOONON-IZSQXYTLSA-N 0 0 405.523 4.561 50 30 HJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005728584 560855220 /nfs/dbraw/zinc/85/52/20/560855220.db2.gz IJDHJEHWBOFZAI-OAQYLSRUSA-N 0 0 414.417 4.686 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(F)cc2)cc1 ZINC000044858792 560897539 /nfs/dbraw/zinc/89/75/39/560897539.db2.gz KHVREVXOKUYYJG-JOCHJYFZSA-N 0 0 416.456 4.605 50 30 HJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccccc1Cl ZINC000044859052 560897543 /nfs/dbraw/zinc/89/75/43/560897543.db2.gz CPKMMCYVNFNUKG-OAQYLSRUSA-N 0 0 418.884 4.811 50 30 HJEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1 ZINC000044973503 560898337 /nfs/dbraw/zinc/89/83/37/560898337.db2.gz KEVPSVZFAQCSGM-MRXNPFEDSA-N 0 0 412.534 4.901 50 30 HJEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2Cl)cc1 ZINC000046126436 568428640 /nfs/dbraw/zinc/42/86/40/568428640.db2.gz JAPXPGJAYXGOAO-UHFFFAOYSA-N 0 0 422.916 4.840 50 30 HJEARN Cc1ccc2c(ncc(C(=O)N3CCCCCC3)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000049004794 568446851 /nfs/dbraw/zinc/44/68/51/568446851.db2.gz OTPAPEVICWGTRV-UHFFFAOYSA-N 0 0 403.461 4.709 50 30 HJEARN N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccc3[nH]c(C(F)(F)F)nc3c2)c1 ZINC000024716051 568457501 /nfs/dbraw/zinc/45/75/01/568457501.db2.gz OINVWVLEAKCMCD-FQEVSTJZSA-N 0 0 420.394 4.973 50 30 HJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccc(Cl)c1 ZINC000000662198 568460194 /nfs/dbraw/zinc/46/01/94/568460194.db2.gz IUHWXFNGUQJVIH-UHFFFAOYSA-N 0 0 423.881 4.733 50 30 HJEARN C=CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Br ZINC000002884000 568509163 /nfs/dbraw/zinc/50/91/63/568509163.db2.gz NLSYEKSXQIHDJO-UHFFFAOYSA-N 0 0 417.328 4.858 50 30 HJEARN N#Cc1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc2c1CCCCCC2 ZINC000095364862 568602106 /nfs/dbraw/zinc/60/21/06/568602106.db2.gz VYXVRORZTSWFND-UHFFFAOYSA-N 0 0 414.552 4.781 50 30 HJEARN C=CCSc1nnc2c(n1)OC1(CCCC1)Nc1ccc(Br)cc1-2 ZINC000003000952 568615899 /nfs/dbraw/zinc/61/58/99/568615899.db2.gz QVDQWSRUCPKWNV-UHFFFAOYSA-N 0 0 405.321 4.654 50 30 HJEARN N#Cc1cccc(N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1 ZINC000095519462 568635416 /nfs/dbraw/zinc/63/54/16/568635416.db2.gz CUKNKSHXFIIUDK-LJQANCHMSA-N 0 0 400.457 4.614 50 30 HJEARN N#Cc1ccnc(N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)c1 ZINC000095524280 568635423 /nfs/dbraw/zinc/63/54/23/568635423.db2.gz AWXNQVCCYOWRTQ-FQEVSTJZSA-N 0 0 400.457 4.614 50 30 HJEARN Cc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)nc3c2CCCC3)o1 ZINC000000859194 568713433 /nfs/dbraw/zinc/71/34/33/568713433.db2.gz MXVABMLZCFTALY-UHFFFAOYSA-N 0 0 420.490 4.787 50 30 HJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3cc(F)ccc3F)cc2F)n1 ZINC000096281554 568719050 /nfs/dbraw/zinc/71/90/50/568719050.db2.gz AHCTVLHBWIZXBC-UHFFFAOYSA-N 0 0 404.413 4.722 50 30 HJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@H](C)C4)o3)o2)cc1 ZINC000012418951 568719055 /nfs/dbraw/zinc/71/90/55/568719055.db2.gz XMIAOZLSCQAYLD-IYBDPMFKSA-N 0 0 407.470 4.876 50 30 HJEARN COc1cc(N2[C@]3(C#N)CCCC[C@@H]3C[C@@H]3CCCC[C@@]32C#N)cc(OC)c1OC ZINC000013511319 568719185 /nfs/dbraw/zinc/71/91/85/568719185.db2.gz UMSNJLWXIOEGHP-ZJYDQZTPSA-N 0 0 409.530 4.828 50 30 HJEARN CC(C)c1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)N2CCOCC2)cc1 ZINC000096346206 568737685 /nfs/dbraw/zinc/73/76/85/568737685.db2.gz LADJTDCEDHVKOQ-HSZRJFAPSA-N 0 0 416.525 4.822 50 30 HJEARN Cc1cc(C)n(Cc2nc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)oc2C)n1 ZINC000096397301 568746192 /nfs/dbraw/zinc/74/61/92/568746192.db2.gz JRTWFCBXYBBOQY-UHFFFAOYSA-N 0 0 411.465 4.636 50 30 HJEARN COc1ccc2nc(SCC(=O)Nc3ccc4sc(C)nc4c3)c(C#N)cc2c1 ZINC000000917519 568750251 /nfs/dbraw/zinc/75/02/51/568750251.db2.gz IYKZPWDGUSLDCE-UHFFFAOYSA-N 0 0 420.519 4.764 50 30 HJEARN CCc1ccc([C@H]2c3c(=O)[nH]c(S[C@H](C)CC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000000937269 568751928 /nfs/dbraw/zinc/75/19/28/568751928.db2.gz XKYKZNTZKXRAAX-FZKQIMNGSA-N 0 0 409.555 4.787 50 30 HJEARN Cc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)cc2c1 ZINC000000976914 568759632 /nfs/dbraw/zinc/75/96/32/568759632.db2.gz JMARUTDQFRGJKS-UHFFFAOYSA-N 0 0 418.547 4.958 50 30 HJEARN COc1ccc(-c2c3c(nc(SCC(C)=O)c2C#N)C(=O)c2ccccc2-3)cc1 ZINC000001008933 568762021 /nfs/dbraw/zinc/76/20/21/568762021.db2.gz WJLRDTQTZXQPQC-UHFFFAOYSA-N 0 0 400.459 4.521 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)CCCCC2 ZINC000001022835 568763698 /nfs/dbraw/zinc/76/36/98/568763698.db2.gz YIFFXFCQELMUOJ-UHFFFAOYSA-N 0 0 405.445 4.972 50 30 HJEARN N#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1cccnc1)CCCC2 ZINC000001026151 568763885 /nfs/dbraw/zinc/76/38/85/568763885.db2.gz BCGUDTUUTVLRLC-UHFFFAOYSA-N 0 0 418.497 4.764 50 30 HJEARN CCOc1cc(C#N)c(NC(=O)COc2cccc(Cl)c2Cl)cc1OCC ZINC000001080441 568767696 /nfs/dbraw/zinc/76/76/96/568767696.db2.gz VXVICMHPZWLQPV-UHFFFAOYSA-N 0 0 409.269 4.680 50 30 HJEARN Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n1 ZINC000001080618 568767828 /nfs/dbraw/zinc/76/78/28/568767828.db2.gz UGFRWCAZHQUMJC-UHFFFAOYSA-N 0 0 401.535 4.891 50 30 HJEARN COc1ccc(Br)cc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000001131114 568773136 /nfs/dbraw/zinc/77/31/36/568773136.db2.gz DWJSTKJRHVXBSG-SNVBAGLBSA-N 0 0 405.317 4.768 50 30 HJEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc(CC)cc2c1=O ZINC000002618986 568786585 /nfs/dbraw/zinc/78/65/85/568786585.db2.gz SVKUUECMOPNEHJ-UHFFFAOYSA-N 0 0 410.524 4.549 50 30 HJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000002621407 568787805 /nfs/dbraw/zinc/78/78/05/568787805.db2.gz GLOYRUIBXRPBBC-JOCHJYFZSA-N 0 0 408.502 4.582 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Nc2ccccc2)s1 ZINC000002625969 568789314 /nfs/dbraw/zinc/78/93/14/568789314.db2.gz IMAPSNZLBAQQLV-UHFFFAOYSA-N 0 0 401.904 4.538 50 30 HJEARN COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]21C ZINC000257348971 568817713 /nfs/dbraw/zinc/81/77/13/568817713.db2.gz KKMYMCYFRPKELI-HJAICPMRSA-N 0 0 404.591 4.583 50 30 HJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005868762 568827222 /nfs/dbraw/zinc/82/72/22/568827222.db2.gz CAOGWGVBWRVMRQ-QGZVFWFLSA-N 0 0 413.543 4.764 50 30 HJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O ZINC000005900360 568828825 /nfs/dbraw/zinc/82/88/25/568828825.db2.gz ZYKATCBQYQJHTA-VUZLNAKASA-N 0 0 405.450 4.851 50 30 biogenic HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006003445 568834910 /nfs/dbraw/zinc/83/49/10/568834910.db2.gz MCHHEGPADYVLIZ-BZNIZROVSA-N 0 0 415.584 4.923 50 30 HJEARN CC(=NN1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)cc1 ZINC000003921067 568838302 /nfs/dbraw/zinc/83/83/02/568838302.db2.gz PNMSYBMYPCQOKZ-UHFFFAOYSA-N 0 0 406.755 4.644 50 30 HJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C)C3(C#N)CCCCC3)c2n1 ZINC000012549237 568852073 /nfs/dbraw/zinc/85/20/73/568852073.db2.gz UFQMXYFTVLDXFR-UHFFFAOYSA-N 0 0 406.313 4.914 50 30 HJEARN COc1cc(Br)c(Br)c(/C=N/c2c(C)cccc2O)c1O ZINC000003113585 568856264 /nfs/dbraw/zinc/85/62/64/568856264.db2.gz VVGIQLSQXPTDEL-CNHKJKLMSA-N 0 0 415.081 4.690 50 30 HJEARN O=C(C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1C(F)(F)F)C(F)(F)F ZINC000003188158 568860430 /nfs/dbraw/zinc/86/04/30/568860430.db2.gz KCFLWXOCGRDGHH-HNNXBMFYSA-N 0 0 414.305 4.602 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000003199695 568861242 /nfs/dbraw/zinc/86/12/42/568861242.db2.gz ASDHQLKJBHTQKB-QGZVFWFLSA-N 0 0 408.445 4.725 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000003558511 568862178 /nfs/dbraw/zinc/86/21/78/568862178.db2.gz YQLFFBKIBBOWHF-UHFFFAOYSA-N 0 0 414.874 4.668 50 30 HJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1 ZINC000263585686 568878671 /nfs/dbraw/zinc/87/86/71/568878671.db2.gz LIJLTFZSNSVDLW-VXIUPONVSA-N 0 0 406.434 4.528 50 30 biogenic HJEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@@H]32)C1 ZINC000004040185 568879993 /nfs/dbraw/zinc/87/99/93/568879993.db2.gz DMKUMCNIXLRUCC-WEPYGHLGSA-N 0 0 413.558 4.905 50 30 biogenic HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cccc4ccccc43)sc2C1 ZINC000003377907 568891511 /nfs/dbraw/zinc/89/15/11/568891511.db2.gz ZCMSDVYOZHHOCE-CQSZACIVSA-N 0 0 404.491 4.693 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)Cc3ccc(Cl)cc3)s2)cc1 ZINC000003412467 568898547 /nfs/dbraw/zinc/89/85/47/568898547.db2.gz CPRGYGCCXDGNOA-UHFFFAOYSA-N 0 0 400.916 4.537 50 30 HJEARN N#Cc1ccccc1NC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c21 ZINC000003424509 568900305 /nfs/dbraw/zinc/90/03/05/568900305.db2.gz WZNRDQBDJSTUIW-UHFFFAOYSA-N 0 0 420.881 4.901 50 30 HJEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O ZINC000003449260 568905051 /nfs/dbraw/zinc/90/50/51/568905051.db2.gz UKVBRFDUFOTCHF-LJQANCHMSA-N 0 0 414.333 4.603 50 30 HJEARN C=CCN(Cc1cc(F)cc2cccnc21)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000058733418 568929212 /nfs/dbraw/zinc/92/92/12/568929212.db2.gz PFQAHSCEZJETST-UHFFFAOYSA-N 0 0 424.419 4.770 50 30 HJEARN C=C(C)COc1ccc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000004000179 568931988 /nfs/dbraw/zinc/93/19/88/568931988.db2.gz QOFJPCHQBQMWEG-GIPLCNRYSA-N 0 0 418.537 4.596 50 30 biogenic HJEARN CN(C)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000004016917 568933712 /nfs/dbraw/zinc/93/37/12/568933712.db2.gz VBVIJERASMVQQM-KOEQRZSOSA-N 0 0 424.512 4.871 50 30 HJEARN COc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004076466 568938230 /nfs/dbraw/zinc/93/82/30/568938230.db2.gz VGNKNRLMTGAWIQ-ZRDIBKRKSA-N 0 0 403.390 4.719 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccc(Cl)cc1 ZINC000005130305 568964984 /nfs/dbraw/zinc/96/49/84/568964984.db2.gz LOUCBYJRNRPSON-UHFFFAOYSA-N 0 0 416.909 4.963 50 30 HJEARN C=CCN1c2ccccc2[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)C1=O ZINC000012124567 568993497 /nfs/dbraw/zinc/99/34/97/568993497.db2.gz SEVLWFJZPNJQSY-ZEQKJWHPSA-N 0 0 407.473 4.616 50 30 HJEARN C=CCN1c2ccccc2[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)C1=O ZINC000012124559 568993886 /nfs/dbraw/zinc/99/38/86/568993886.db2.gz SEVLWFJZPNJQSY-BVAGGSTKSA-N 0 0 407.473 4.616 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccs1 ZINC000013691196 569000443 /nfs/dbraw/zinc/00/04/43/569000443.db2.gz YZQQWDSPEOVPTE-UHFFFAOYSA-N 0 0 414.552 4.746 50 30 HJEARN COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N ZINC000008451022 569003891 /nfs/dbraw/zinc/00/38/91/569003891.db2.gz GJICNICGWBQHHV-UHFFFAOYSA-N 0 0 414.533 4.635 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008464094 569004286 /nfs/dbraw/zinc/00/42/86/569004286.db2.gz DVIUSHIVJRYLSY-NRFANRHFSA-N 0 0 418.880 4.822 50 30 HJEARN C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000016711454 569005381 /nfs/dbraw/zinc/00/53/81/569005381.db2.gz KJEQCCJGZCTZQM-IZHYLOQSSA-N 0 0 416.550 4.741 50 30 HJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)c1ccccc1 ZINC000000630398 569005931 /nfs/dbraw/zinc/00/59/31/569005931.db2.gz XKRBSZOVDPONQL-UHFFFAOYSA-N 0 0 408.504 4.879 50 30 HJEARN C=CCn1c(SCC(=O)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000641519 569005949 /nfs/dbraw/zinc/00/59/49/569005949.db2.gz VALYLIBRIOLDNK-UHFFFAOYSA-N 0 0 410.564 4.806 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc(CC)cc2c1=O ZINC000000909628 569006155 /nfs/dbraw/zinc/00/61/55/569006155.db2.gz GMHGYRIBHIESBZ-UHFFFAOYSA-N 0 0 419.959 4.591 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cccnc1 ZINC000001138827 569006305 /nfs/dbraw/zinc/00/63/05/569006305.db2.gz GJXHSWUSDDZJSY-UHFFFAOYSA-N 0 0 420.325 4.564 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1 ZINC000001114781 569006330 /nfs/dbraw/zinc/00/63/30/569006330.db2.gz LRLQLAQFZDVGDT-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000001167722 569006420 /nfs/dbraw/zinc/00/64/20/569006420.db2.gz AXROHSNLLHXMJG-RCCKNPSSSA-N 0 0 419.502 4.672 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1OC ZINC000002328692 569007228 /nfs/dbraw/zinc/00/72/28/569007228.db2.gz VILIQADYYQQEOD-UHFFFAOYSA-N 0 0 422.554 4.796 50 30 HJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000002450095 569007414 /nfs/dbraw/zinc/00/74/14/569007414.db2.gz SYAMPFUODOKEKA-UHFFFAOYSA-N 0 0 422.554 4.699 50 30 HJEARN COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC#N ZINC000006288798 569037659 /nfs/dbraw/zinc/03/76/59/569037659.db2.gz URZIRRKSWJNJCA-XVNBXDOJSA-N 0 0 410.779 4.922 50 30 HJEARN CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC)Cc1ccccc1 ZINC000006429147 569048795 /nfs/dbraw/zinc/04/87/95/569048795.db2.gz WSYQHCIGIQWTHQ-IBGZPJMESA-N 0 0 402.498 4.607 50 30 HJEARN FC1(F)C(F)(F)[C@]2(F)[C@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC000097972142 569069192 /nfs/dbraw/zinc/06/91/92/569069192.db2.gz NLQOEOVORMKOIY-XIXRPRMCSA-N 0 0 412.067 4.877 50 30 HJEARN COc1ccc(C2N=NC(=S)N2N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000239184752 569054023 /nfs/dbraw/zinc/05/40/23/569054023.db2.gz QXEDDNFPEDMUTB-UHFFFAOYSA-N 0 0 410.502 5.431 50 30 HJEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@]4(C)CC[C@H]32)C1 ZINC000253531315 569058280 /nfs/dbraw/zinc/05/82/80/569058280.db2.gz XKCCGTXQWLOSQQ-LMBKNKKASA-N 0 0 422.569 4.877 50 30 HJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(Cl)c(F)c2)CC1 ZINC000064473518 569063735 /nfs/dbraw/zinc/06/37/35/569063735.db2.gz YSPRSXHYWBFJOL-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1C ZINC000006531959 569064167 /nfs/dbraw/zinc/06/41/67/569064167.db2.gz MIOUXERREHYWBP-UHFFFAOYSA-N 0 0 406.555 4.783 50 30 HJEARN Cc1nn(-c2ccccc2)c(CSc2nnc(C)n2-c2ccc(C)cc2)c1C#N ZINC000006585166 569068032 /nfs/dbraw/zinc/06/80/32/569068032.db2.gz IWJVOFHWZWQDOE-UHFFFAOYSA-N 0 0 400.511 4.542 50 30 HJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1C1CCCCC1 ZINC000006648664 569081268 /nfs/dbraw/zinc/08/12/68/569081268.db2.gz YYJGEGVUQFREQX-UHFFFAOYSA-N 0 0 400.548 4.560 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000006732553 569103606 /nfs/dbraw/zinc/10/36/06/569103606.db2.gz MXNAVKUTGFPDRO-OAQYLSRUSA-N 0 0 400.482 4.612 50 30 HJEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(-c3cccc(C)c3)nn21 ZINC000006732546 569103630 /nfs/dbraw/zinc/10/36/30/569103630.db2.gz PKCJIJJBNJPZGM-QFIPXVFZSA-N 0 0 414.509 4.920 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)CC(=O)N1Cc1ccccc1C#N ZINC000006735919 569104039 /nfs/dbraw/zinc/10/40/39/569104039.db2.gz UWHRFFUQKSHGPJ-OAQYLSRUSA-N 0 0 422.912 4.953 50 30 HJEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)c1 ZINC000006755786 569112158 /nfs/dbraw/zinc/11/21/58/569112158.db2.gz ITZGHNPQLFQTFT-ROMGYVFFSA-N 0 0 414.534 4.541 50 30 HJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1cccc(Cl)c1 ZINC000064874112 569114175 /nfs/dbraw/zinc/11/41/75/569114175.db2.gz RAIPXXUFDCSABX-OAQYLSRUSA-N 0 0 418.884 4.811 50 30 HJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006782321 569120437 /nfs/dbraw/zinc/12/04/37/569120437.db2.gz CVPUNFTWQMQUAK-YLJYHZDGSA-N 0 0 411.523 4.629 50 30 HJEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=Cc1c2ccccc2cc2ccccc21 ZINC000006785938 569121830 /nfs/dbraw/zinc/12/18/30/569121830.db2.gz UYYFDHHKTDJZET-ZMOGYAJESA-N 0 0 410.506 4.634 50 30 HJEARN COc1ccc(Cn2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1 ZINC000007536644 569247293 /nfs/dbraw/zinc/24/72/93/569247293.db2.gz MYCGCCOZYZLGLM-UHFFFAOYSA-N 0 0 413.502 4.617 50 30 HJEARN O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000170630102 569250642 /nfs/dbraw/zinc/25/06/42/569250642.db2.gz JZMZPXGCFIVXAV-IUCAKERBSA-N 0 0 400.285 4.634 50 30 HJEARN COc1cc(NC(=O)c2ccccc2-c2ccccc2C#N)ccc1N1CCCC1=O ZINC000014802760 569277430 /nfs/dbraw/zinc/27/74/30/569277430.db2.gz QOSQVLGQKMMNLT-UHFFFAOYSA-N 0 0 411.461 4.613 50 30 HJEARN CC[C@H]1CCc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2C1 ZINC000002092865 569280380 /nfs/dbraw/zinc/28/03/80/569280380.db2.gz SVDXRMYVLYUDRP-NSHDSACASA-N 0 0 414.443 4.512 50 30 HJEARN O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2 ZINC000002099819 569281251 /nfs/dbraw/zinc/28/12/51/569281251.db2.gz ZIEYLJSUFBTLJJ-LOSJGSFVSA-N 0 0 402.446 4.750 50 30 biogenic HJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccccc1F ZINC000252603987 569297383 /nfs/dbraw/zinc/29/73/83/569297383.db2.gz FWCFRFRSABWJQZ-KRWDZBQOSA-N 0 0 419.909 4.768 50 30 HJEARN O=[N+]([O-])c1ccc(N=NCc2sc(-c3ccccc3)nc2Cl)c([N+](=O)[O-])c1 ZINC000252612960 569300639 /nfs/dbraw/zinc/30/06/39/569300639.db2.gz IXXZIOGKMGILBF-UHFFFAOYSA-N 0 0 403.807 4.726 50 30 HJEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3ccccc3Cl)N(C)C1=O)S2 ZINC000252617407 569301566 /nfs/dbraw/zinc/30/15/66/569301566.db2.gz KSFALLYKLXUHET-OZPHXFORSA-N 0 0 417.943 4.953 50 30 HJEARN N#C[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21 ZINC000252626816 569310707 /nfs/dbraw/zinc/31/07/07/569310707.db2.gz RGCFIAXIUKVGCX-QUUPDEESSA-N 0 0 401.469 4.971 50 30 HJEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1ccc(OC)cc1 ZINC000252629947 569311546 /nfs/dbraw/zinc/31/15/46/569311546.db2.gz UQUJDYWUFXBRDQ-YTGHUJMRSA-N 0 0 409.536 4.855 50 30 HJEARN C=CCNc1nc(-c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cs1 ZINC000007843361 569314090 /nfs/dbraw/zinc/31/40/90/569314090.db2.gz VHWAUAHRJUUPOV-UHFFFAOYSA-N 0 0 419.554 4.613 50 30 HJEARN CC1CCN(CN2c3ccccc3C(=Nc3cccc(C(F)(F)F)c3)C2=O)CC1 ZINC000252634782 569316867 /nfs/dbraw/zinc/31/68/67/569316867.db2.gz WQNDVWCHYIYSQL-UHFFFAOYSA-N 0 0 401.432 4.862 50 30 HJEARN Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000002238987 569322481 /nfs/dbraw/zinc/32/24/81/569322481.db2.gz LTRHHYCDHDAFSE-UHFFFAOYSA-N 0 0 422.535 4.589 50 30 HJEARN CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000002276412 569327864 /nfs/dbraw/zinc/32/78/64/569327864.db2.gz VUEYFAFZKFQHEA-IIGRLWHBSA-N 0 0 424.526 4.928 50 30 HJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253402451 569365682 /nfs/dbraw/zinc/36/56/82/569365682.db2.gz GJXFAKFEDJRPRS-QREGZJMFSA-N 0 0 411.413 4.829 50 30 biogenic HJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)c(Cl)c1 ZINC000253430501 569368740 /nfs/dbraw/zinc/36/87/40/569368740.db2.gz WOKOMJWXCIFYMU-DYESRHJHSA-N 0 0 402.849 4.807 50 30 HJEARN CCOc1nc(SCC(=O)Nc2ccccc2)c(C#N)c(-c2ccccc2)c1C#N ZINC000008706697 569390144 /nfs/dbraw/zinc/39/01/44/569390144.db2.gz OKWAGSINTIAUJU-UHFFFAOYSA-N 0 0 414.490 4.621 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4[nH]ccc4c3)c(=O)oc2c1 ZINC000012891809 569404551 /nfs/dbraw/zinc/40/45/51/569404551.db2.gz YNWCEIBTZKSOOO-UHFFFAOYSA-N 0 0 402.450 4.719 50 30 biogenic HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000013003417 569406524 /nfs/dbraw/zinc/40/65/24/569406524.db2.gz HGVPMZLIOQWIRY-HXUWFJFHSA-N 0 0 420.465 4.965 50 30 HJEARN COc1cc(Br)cc(C)c1NC(=O)CSCc1ccc(C#N)cc1 ZINC000079015983 569423908 /nfs/dbraw/zinc/42/39/08/569423908.db2.gz VUSBCWBRUVJSJE-UHFFFAOYSA-N 0 0 405.317 4.510 50 30 HJEARN CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 ZINC000019808416 569430575 /nfs/dbraw/zinc/43/05/75/569430575.db2.gz CSYIDGGOUPKPIW-UHFFFAOYSA-N 0 0 419.573 4.535 50 30 HJEARN CSc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000038653285 571052520 /nfs/dbraw/zinc/05/25/20/571052520.db2.gz KCRNMGYRCURIME-UHFFFAOYSA-N 0 0 416.550 4.992 50 30 HJEARN N#Cc1ccc(CSCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 ZINC000040128496 571179672 /nfs/dbraw/zinc/17/96/72/571179672.db2.gz BNKJSZASJCLOCN-GOSISDBHSA-N 0 0 423.563 4.613 50 30 HJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2Cl)cc1 ZINC000009042995 571215190 /nfs/dbraw/zinc/21/51/90/571215190.db2.gz FWQPRMKYFBIPTQ-HXUWFJFHSA-N 0 0 423.852 4.720 50 30 HJEARN O=[N+]([O-])c1cc(C=Nn2cnnc2SCc2ccc(Cl)cc2)ccc1Cl ZINC000245264997 571221687 /nfs/dbraw/zinc/22/16/87/571221687.db2.gz FLOIRVSAVWOVBC-UHFFFAOYSA-N 0 0 408.270 4.668 50 30 HJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000009158749 571232140 /nfs/dbraw/zinc/23/21/40/571232140.db2.gz SMDMVDIOCRPCLH-MTJSOVHGSA-N 0 0 420.392 4.678 50 30 HJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000009330038 571248668 /nfs/dbraw/zinc/24/86/68/571248668.db2.gz QJRGLMKIABWHHK-GOSISDBHSA-N 0 0 414.299 4.828 50 30 HJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(Br)cc1 ZINC000009496290 571263151 /nfs/dbraw/zinc/26/31/51/571263151.db2.gz ZKTOPIITIVBDPI-LJQANCHMSA-N 0 0 424.298 4.817 50 30 HJEARN Cc1ccsc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1cccs1 ZINC000009741756 571283633 /nfs/dbraw/zinc/28/36/33/571283633.db2.gz GFJFEWNIMLGDMM-UHFFFAOYSA-N 0 0 412.584 4.527 50 30 HJEARN N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)cc1Cl ZINC000009912468 571290002 /nfs/dbraw/zinc/29/00/02/571290002.db2.gz RPSLLMRXXPEZFD-UHFFFAOYSA-N 0 0 422.847 4.654 50 30 HJEARN C#Cc1cccc(NC(=O)c2cc(NC(=O)C(C)(C)C)cc(NC(=O)C(C)(C)C)c2)c1 ZINC000001436641 518364186 /nfs/dbraw/zinc/36/41/86/518364186.db2.gz TZZYXKBEEQTMOE-UHFFFAOYSA-N 0 0 419.525 4.889 50 30 HJEARN C=C(C)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Cl)cc2)cc1 ZINC000023335627 518607437 /nfs/dbraw/zinc/60/74/37/518607437.db2.gz UCYFNDNBVPVXBY-UHFFFAOYSA-N 0 0 423.900 4.675 50 30 HJEARN C=CCN(C(=O)c1cnc2c(cnn2C(C)C)c1)c1nc(-c2ccccc2)cs1 ZINC000024867805 518739862 /nfs/dbraw/zinc/73/98/62/518739862.db2.gz UJJZRFOOWKHIDF-UHFFFAOYSA-N 0 0 403.511 4.969 50 30 HJEARN C=CCN1C(=O)/C(=C\C(=O)N2CCC(Cc3ccccc3)CC2)Sc2ccccc21 ZINC000037341015 518829888 /nfs/dbraw/zinc/82/98/88/518829888.db2.gz PVEUWBQAQDEJAI-PTGBLXJZSA-N 0 0 418.562 4.677 50 30 HJEARN C=CCN1c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2-c2ccccc2S1(=O)=O ZINC000033271878 518874868 /nfs/dbraw/zinc/87/48/68/518874868.db2.gz REAABSMXHLCDQM-KRWDZBQOSA-N 0 0 418.518 4.539 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)c2ccc(C)cc2)cc1 ZINC000037557032 518901759 /nfs/dbraw/zinc/90/17/59/518901759.db2.gz LLVNFOVYPZOYMA-UHFFFAOYSA-N 0 0 412.533 4.995 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(F)c2)cc1 ZINC000037556590 518902037 /nfs/dbraw/zinc/90/20/37/518902037.db2.gz YSPDFWJMOACBJC-UHFFFAOYSA-N 0 0 420.459 4.657 50 30 HJEARN C=CCNc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N ZINC000033324451 518967591 /nfs/dbraw/zinc/96/75/91/518967591.db2.gz IMPMPGILXPMPEK-UHFFFAOYSA-N 0 0 400.232 4.746 50 30 HJEARN C=CCOc1ccc(-c2nonc2NC(=O)COc2cc(C)ccc2C(C)C)cc1 ZINC000012321778 519009033 /nfs/dbraw/zinc/00/90/33/519009033.db2.gz JRNSMWBCLBCPRC-UHFFFAOYSA-N 0 0 407.470 4.751 50 30 HJEARN 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402.541 4.628 50 30 HJEARN CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cc(C)ccc2OC)NC1=O ZINC000005512109 560601255 /nfs/dbraw/zinc/60/12/55/560601255.db2.gz SGFXBMGDLUSDSE-WOJGMQOQSA-N 0 0 402.903 4.947 50 30 HJEARN C=CCOc1ccc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)cc1OC ZINC000014702936 560637945 /nfs/dbraw/zinc/63/79/45/560637945.db2.gz RBTKDWHOHLVGSH-UHFFFAOYSA-N 0 0 413.857 4.827 50 30 HJEARN Cc1ccc(C)c(S(=O)(=O)NC2=CC(=Nc3ccccc3)C(=O)c3ccccc32)c1 ZINC000100822165 560758979 /nfs/dbraw/zinc/75/89/79/560758979.db2.gz UZZPYKWJFBITEN-QLYXXIJNSA-N 0 0 416.502 4.674 50 30 HJEARN Cc1cc2nc3n(c2cc1C)C(=O)/C(=N\Nc1ccc(Br)cc1)S3 ZINC000100833556 560759653 /nfs/dbraw/zinc/75/96/53/560759653.db2.gz YKJRVYGQFYAJIY-RCCKNPSSSA-N 0 0 401.289 4.587 50 30 HJEARN O=C(/C=C1/C(=O)Nc2c1cccc2C(F)(F)F)c1ccc(Br)s1 ZINC000101089215 560775803 /nfs/dbraw/zinc/77/58/03/560775803.db2.gz AWVBTXXDGFHKJA-SOFGYWHQSA-N 0 0 402.191 4.748 50 30 HJEARN C=CCN(C(=O)c1nn(-c2ccccc2)cc1OC)c1nc(-c2ccccc2)cs1 ZINC000018120847 560777700 /nfs/dbraw/zinc/77/77/00/560777700.db2.gz ZGPBWFZJAPLGMJ-UHFFFAOYSA-N 0 0 416.506 4.837 50 30 HJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccccc3C(F)(F)F)C12 ZINC000018197609 560782731 /nfs/dbraw/zinc/78/27/31/560782731.db2.gz AMRSJLCOLTVGRR-ZMZPIMSZSA-N 0 0 416.428 4.774 50 30 HJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(C(F)(F)F)cc3)C12 ZINC000018200327 560783008 /nfs/dbraw/zinc/78/30/08/560783008.db2.gz PZBNMQIIRYNZPM-XIKOKIGWSA-N 0 0 416.428 4.774 50 30 HJEARN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@@H](C1=O)C1c4ccccc4C3c3ccccc31)CCC2 ZINC000018256157 560785635 /nfs/dbraw/zinc/78/56/35/560785635.db2.gz MYBQIZSCEVFIQK-MYNGYRLFSA-N 0 0 422.509 4.505 50 30 HJEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc3ccccc3c2)C1=O ZINC000101661156 560798140 /nfs/dbraw/zinc/79/81/40/560798140.db2.gz WRTJSHAZIMXELZ-IQGLISFBSA-N 0 0 423.557 4.688 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccccc2)cc1 ZINC000102623772 560818414 /nfs/dbraw/zinc/81/84/14/560818414.db2.gz YKBMTHSUNTZRHK-AYWGPLOBSA-N 0 0 412.489 4.687 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc(F)c2)cc1 ZINC000102798394 560827945 /nfs/dbraw/zinc/82/79/45/560827945.db2.gz CROXJJDUUVVOPP-MRJHHRETSA-N 0 0 405.400 4.900 50 30 HJEARN Cc1ccccc1Nc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000102798773 560828092 /nfs/dbraw/zinc/82/80/92/560828092.db2.gz GKKOAMZKCLFMJN-LGUFXXKBSA-N 0 0 411.461 4.803 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102801760 560828779 /nfs/dbraw/zinc/82/87/79/560828779.db2.gz PTUTWGLGOKCGLA-HOGKFDNTSA-N 0 0 423.509 4.706 50 30 HJEARN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc3ccccc31)C1=C(N2)c2ccccc2C1=O ZINC000102865644 560832709 /nfs/dbraw/zinc/83/27/09/560832709.db2.gz XVBDRQUFJNNQCQ-LJQANCHMSA-N 0 0 421.456 4.710 50 30 HJEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000004333739 560875406 /nfs/dbraw/zinc/87/54/06/560875406.db2.gz AQADWEXATQDSMD-AWEZNQCLSA-N 0 0 410.564 4.744 50 30 HJEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Br)cc2)c1 ZINC000046127242 568428804 /nfs/dbraw/zinc/42/88/04/568428804.db2.gz CKZHHYKBYLARKA-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)nc1C ZINC000048332625 568439318 /nfs/dbraw/zinc/43/93/18/568439318.db2.gz DCFGXVJKYNJMOV-UHFFFAOYSA-N 0 0 421.497 4.986 50 30 HJEARN COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000000660086 568460031 /nfs/dbraw/zinc/46/00/31/568460031.db2.gz VYPGQUVOIFMFQE-UHFFFAOYSA-N 0 0 408.504 4.573 50 30 HJEARN Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000689203 568461875 /nfs/dbraw/zinc/46/18/75/568461875.db2.gz DDUNGHNYXCCRLE-MRVPVSSYSA-N 0 0 416.856 4.560 50 30 HJEARN N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F ZINC000020366113 568601309 /nfs/dbraw/zinc/60/13/09/568601309.db2.gz WWZPQCDNQYPEIV-JTQLQIEISA-N 0 0 419.737 4.583 50 30 HJEARN N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1 ZINC000095502664 568635000 /nfs/dbraw/zinc/63/50/00/568635000.db2.gz CENPICNLZWVUKL-FQEVSTJZSA-N 0 0 400.457 4.614 50 30 HJEARN N#CCc1ccccc1NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000225795831 568675528 /nfs/dbraw/zinc/67/55/28/568675528.db2.gz DJLVDOMHKQMURK-UHFFFAOYSA-N 0 0 422.838 4.675 50 30 HJEARN C=CCc1cccc2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)c(=O)oc21 ZINC000000977775 568759667 /nfs/dbraw/zinc/75/96/67/568759667.db2.gz PMIBRXHPVGDOIS-UHFFFAOYSA-N 0 0 411.479 4.629 50 30 HJEARN Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1 ZINC000001042449 568764486 /nfs/dbraw/zinc/76/44/86/568764486.db2.gz LTNWAEXOQNTMJJ-NRFANRHFSA-N 0 0 417.490 4.771 50 30 HJEARN C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc43)c(=O)oc21 ZINC000001074405 568767001 /nfs/dbraw/zinc/76/70/01/568767001.db2.gz DIGPSUMDCOBWDY-UHFFFAOYSA-N 0 0 400.478 4.592 50 30 HJEARN COc1cccc(C(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCCC3)c1 ZINC000001125984 568770311 /nfs/dbraw/zinc/77/03/11/568770311.db2.gz QNRKJWQNHLWYEU-UHFFFAOYSA-N 0 0 415.518 4.878 50 30 HJEARN CCOc1cc(C#N)cc(I)c1OCc1ccccc1Cl ZINC000001115014 568770741 /nfs/dbraw/zinc/77/07/41/568770741.db2.gz OHAFSOKZSNNVSV-UHFFFAOYSA-N 0 0 413.642 4.794 50 30 HJEARN N#Cc1ccccc1Cn1cccc1CNc1ccc(C(=O)Nc2nccs2)cc1 ZINC000225642102 568777973 /nfs/dbraw/zinc/77/79/73/568777973.db2.gz PBXJOXPIXKIKMN-UHFFFAOYSA-N 0 0 413.506 4.729 50 30 HJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1 ZINC000002620862 568787614 /nfs/dbraw/zinc/78/76/14/568787614.db2.gz XNPXVFMJWAPJII-UHFFFAOYSA-N 0 0 423.473 4.525 50 30 HJEARN Cc1c2ccc3ccccc3c2oc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000002635554 568792059 /nfs/dbraw/zinc/79/20/59/568792059.db2.gz CTYJZSIPFIWHBS-UHFFFAOYSA-N 0 0 412.445 4.998 50 30 HJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc(CC)cc2c1=O ZINC000002652328 568796736 /nfs/dbraw/zinc/79/67/36/568796736.db2.gz MZIFMPAZMAPMLR-UHFFFAOYSA-N 0 0 413.568 4.554 50 30 HJEARN O=C(c1ccc(F)cc1)C1C(C(F)(F)F)=Nc2ncnn2[C@H]1c1ccc(Cl)cc1 ZINC000002731210 568804895 /nfs/dbraw/zinc/80/48/95/568804895.db2.gz ARLWLIASBVKNIN-HNNXBMFYSA-N 0 0 422.769 4.785 50 30 HJEARN CCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)cc1 ZINC000002886565 568814281 /nfs/dbraw/zinc/81/42/81/568814281.db2.gz YLHOQTKPONTVIH-UHFFFAOYSA-N 0 0 413.642 4.794 50 30 HJEARN Cc1c(O)ccc2c(CN(C)CC(=O)Nc3cccc4ccccc43)cc(=O)oc12 ZINC000082089361 568821380 /nfs/dbraw/zinc/82/13/80/568821380.db2.gz PQIBPUDEURJYCA-UHFFFAOYSA-N 0 0 402.450 4.680 50 30 HJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005858718 568826045 /nfs/dbraw/zinc/82/60/45/568826045.db2.gz AXFSPBHAYWIYEQ-QGZVFWFLSA-N 0 0 424.570 4.504 50 30 HJEARN Cc1cc(C)c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc(C)c2c1 ZINC000005930420 568829939 /nfs/dbraw/zinc/82/99/39/568829939.db2.gz RREGROMNWJAINT-UHFFFAOYSA-N 0 0 406.467 4.671 50 30 HJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2ccccc2OC)C3=O)cc1 ZINC000005959322 568832315 /nfs/dbraw/zinc/83/23/15/568832315.db2.gz DVRFRMYUNPTUQG-CFRMEGHHSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006003269 568834867 /nfs/dbraw/zinc/83/48/67/568834867.db2.gz MCHHEGPADYVLIZ-BDJLRTHQSA-N 0 0 415.584 4.923 50 30 HJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006003260 568834874 /nfs/dbraw/zinc/83/48/74/568834874.db2.gz SLGPVFHCTYGSCA-SJKOYZFVSA-N 0 0 413.543 4.763 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1cccs1 ZINC000002134251 568844870 /nfs/dbraw/zinc/84/48/70/568844870.db2.gz HBNOIRHPMKZGBG-JAIQZWGSSA-N 0 0 402.427 4.902 50 30 biogenic HJEARN CCCCC(=O)O/N=C1/c2cc(Cl)ccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000003064332 568853283 /nfs/dbraw/zinc/85/32/83/568853283.db2.gz BPBDKPHREGMLNG-NMWGTECJSA-N 0 0 405.281 4.978 50 30 HJEARN CN(C)C=NC(=O)[C@@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000003133323 568857694 /nfs/dbraw/zinc/85/76/94/568857694.db2.gz VIEXPEQJLZCPJZ-XDEFOSFOSA-N 0 0 404.897 4.819 50 30 HJEARN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 ZINC000003191554 568860750 /nfs/dbraw/zinc/86/07/50/568860750.db2.gz NIULEIQNHKCTQB-NLRVBDNBSA-N 0 0 402.494 4.861 50 30 HJEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000003202837 568861507 /nfs/dbraw/zinc/86/15/07/568861507.db2.gz QPADIYOGPOLUKW-UHFFFAOYSA-N 0 0 404.514 4.574 50 30 HJEARN N#Cc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c21 ZINC000003240412 568866420 /nfs/dbraw/zinc/86/64/20/568866420.db2.gz NIWDKLIIKPPYPN-UHFFFAOYSA-N 0 0 402.504 4.961 50 30 HJEARN N#Cc1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003259613 568868806 /nfs/dbraw/zinc/86/88/06/568868806.db2.gz OWDBGYQNYXYWAD-UHFFFAOYSA-N 0 0 407.429 4.569 50 30 HJEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)c1cccc(C(F)(F)F)c1 ZINC000003297226 568875366 /nfs/dbraw/zinc/87/53/66/568875366.db2.gz LIYOZDGFRIPZKQ-UHFFFAOYSA-N 0 0 404.413 4.576 50 30 HJEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000003445669 568904548 /nfs/dbraw/zinc/90/45/48/568904548.db2.gz IVGWJKHHBZSYED-UHFFFAOYSA-N 0 0 420.368 4.694 50 30 HJEARN C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@H](C(C)C)C4 ZINC000001241852 568907752 /nfs/dbraw/zinc/90/77/52/568907752.db2.gz RMDCWUIGQPFGAJ-LBPRGKRZSA-N 0 0 406.602 4.826 50 30 HJEARN C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)COC(C)(C)C3 ZINC000001241261 568907913 /nfs/dbraw/zinc/90/79/13/568907913.db2.gz YVPDAZRSRBBJIX-UHFFFAOYSA-N 0 0 407.539 4.609 50 30 HJEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)cc1 ZINC000045940557 568920881 /nfs/dbraw/zinc/92/08/81/568920881.db2.gz LFNMDGMHARCZHQ-UHFFFAOYSA-N 0 0 402.498 4.612 50 30 HJEARN CO/N=C(/CS(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000001382740 568921800 /nfs/dbraw/zinc/92/18/00/568921800.db2.gz GZUJTINYQUYPAL-SILNSSARSA-N 0 0 406.718 4.612 50 30 HJEARN C=CCn1c(Sc2ncnc3sc(C)c(C)c32)nnc1-c1ccccc1OC ZINC000058367155 568928662 /nfs/dbraw/zinc/92/86/62/568928662.db2.gz FQTHYKOYJQGMMW-UHFFFAOYSA-N 0 0 409.540 4.912 50 30 HJEARN Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 ZINC000001408429 568928923 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407.926 4.859 50 30 HJEARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1COc1cccc(C)c1C ZINC000013881949 569414074 /nfs/dbraw/zinc/41/40/74/569414074.db2.gz AVVSHOFVHLJQMT-QHCPKHFHSA-N 0 0 404.466 4.847 50 30 HJEARN COC(=O)c1ccc(Nc2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000019794121 569429990 /nfs/dbraw/zinc/42/99/90/569429990.db2.gz NPYWWZVYWJJIMZ-UHFFFAOYSA-N 0 0 410.886 4.921 50 30 HJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)C4CCCCC4)sc3C)cc21 ZINC000019820217 569430815 /nfs/dbraw/zinc/43/08/15/569430815.db2.gz CKENNPUOYQNZPY-UHFFFAOYSA-N 0 0 411.527 4.549 50 30 HJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(C)cc(C)c2)cc1OC ZINC000012756749 571044695 /nfs/dbraw/zinc/04/46/95/571044695.db2.gz TXOJLDQQODPSIA-JOCHJYFZSA-N 0 0 409.526 4.698 50 30 HJEARN O=C(Nc1ccc(F)cc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576103 571134018 /nfs/dbraw/zinc/13/40/18/571134018.db2.gz UKBXDHBGQIQHQK-MRVPVSSYSA-N 0 0 423.153 4.799 50 30 HJEARN N#Cc1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)cc1 ZINC000040110804 571169020 /nfs/dbraw/zinc/16/90/20/571169020.db2.gz MYTPBOSDRMVGFR-UHFFFAOYSA-N 0 0 412.396 4.748 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C)cc2)no1 ZINC000008996339 571208897 /nfs/dbraw/zinc/20/88/97/571208897.db2.gz YACPFLXDNPGORQ-OAQYLSRUSA-N 0 0 414.417 4.821 50 30 HJEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2ccccc21 ZINC000009423676 571257620 /nfs/dbraw/zinc/25/76/20/571257620.db2.gz MAUXCZJWNJEGEC-WSDLNYQXSA-N 0 0 419.477 4.916 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)CCc3c[nH]c4ccccc34)s2)cc1 ZINC000009493327 571262850 /nfs/dbraw/zinc/26/28/50/571262850.db2.gz DEAKNYZQWAHHPM-UHFFFAOYSA-N 0 0 419.535 4.755 50 30 HJEARN CCOc1cc(C#N)cc(Br)c1OC(=O)Cc1c(F)cccc1Cl ZINC000009595325 571272306 /nfs/dbraw/zinc/27/23/06/571272306.db2.gz WIJRZJXTBIJFAN-UHFFFAOYSA-N 0 0 412.642 4.660 50 30 HJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 ZINC000010178242 571295870 /nfs/dbraw/zinc/29/58/70/571295870.db2.gz LIMJZBRHSVXSPP-UHFFFAOYSA-N 0 0 417.519 4.598 50 30 HJEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)n1 ZINC000010267114 571298751 /nfs/dbraw/zinc/29/87/51/571298751.db2.gz BVWQSXJSSXNTJU-NSHDSACASA-N 0 0 411.861 4.944 50 30 HJEARN Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4cccc(C#N)c4)C3=O)cc2)c1 ZINC000034734329 132797085 /nfs/dbraw/zinc/79/70/85/132797085.db2.gz PAIQGAQKKLLJML-UHFFFAOYSA-N 0 0 424.504 4.951 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O ZINC000000979873 518265102 /nfs/dbraw/zinc/26/51/02/518265102.db2.gz WXPYNZYKECBWOC-FYJGNVAPSA-N 0 0 404.466 4.807 50 30 HJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1OC ZINC000046076258 518326895 /nfs/dbraw/zinc/32/68/95/518326895.db2.gz IQKFWPAXFNTUSF-SFHVURJKSA-N 0 0 419.502 4.918 50 30 HJEARN C/N=C1/S/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1C ZINC000001098544 518571839 /nfs/dbraw/zinc/57/18/39/518571839.db2.gz UTLIRENFLLZYSW-UOWSXMIYSA-N 0 0 411.708 4.894 50 30 HJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4cc[nH]c4c3)c(=O)oc2c1 ZINC000049543534 518615514 /nfs/dbraw/zinc/61/55/14/518615514.db2.gz RCPISPMZPLCXMF-UHFFFAOYSA-N 0 0 402.450 4.719 50 30 biogenic HJEARN C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 ZINC000012578546 518692381 /nfs/dbraw/zinc/69/23/81/518692381.db2.gz PFPSIKLEWZBAPU-HXUWFJFHSA-N 0 0 401.510 4.978 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)SC1=S ZINC000001024378 518834093 /nfs/dbraw/zinc/83/40/93/518834093.db2.gz GIXNLUNFVROFBT-XDHOZWIPSA-N 0 0 415.511 4.801 50 30 HJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4C)sc3C)cc21 ZINC000019820227 518836100 /nfs/dbraw/zinc/83/61/00/518836100.db2.gz YSMPOXTURUMBKD-UHFFFAOYSA-N 0 0 419.506 4.591 50 30 HJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1F ZINC000037547024 518886265 /nfs/dbraw/zinc/88/62/65/518886265.db2.gz QXODXFGUMGYPMJ-UHFFFAOYSA-N 0 0 415.415 4.625 50 30 HJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1 ZINC000020892401 519049360 /nfs/dbraw/zinc/04/93/60/519049360.db2.gz MEYJSBCJBZYTGO-OAQYLSRUSA-N 0 0 409.486 4.659 50 30 HJEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3cccc(Cl)c3C)cs2)c1C ZINC000033019261 519122596 /nfs/dbraw/zinc/12/25/96/519122596.db2.gz BHLGBCHNSGWTAH-UHFFFAOYSA-N 0 0 400.935 4.817 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CCCN1C(=O)CC ZINC000033317636 519144503 /nfs/dbraw/zinc/14/45/03/519144503.db2.gz XEMASCMAGOIEPF-JOCHJYFZSA-N 0 0 403.526 4.917 50 30 HJEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2ccccc2o1 ZINC000015019330 519209856 /nfs/dbraw/zinc/20/98/56/519209856.db2.gz JYHLPZISHSGVEE-DOTOQJQBSA-N 0 0 410.543 4.664 50 30 HJEARN CC(=O)/N=C1\NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)S1 ZINC000008425943 519355054 /nfs/dbraw/zinc/35/50/54/519355054.db2.gz FALAFNXUBXHQBU-MFOYZWKCSA-N 0 0 421.305 4.679 50 30 HJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(O)c(OCC)c3)C2=N)S1 ZINC000033354098 519970852 /nfs/dbraw/zinc/97/08/52/519970852.db2.gz HXMCXCVYYKRXOO-FDXKLOFQSA-N 0 0 414.531 4.771 50 30 HJEARN CCOP(=O)(OCC)C(C)(C)CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008780885 520242204 /nfs/dbraw/zinc/24/22/04/520242204.db2.gz LMXCKFXUIJIWBY-SFQUDFHCSA-N 0 0 416.371 4.726 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3c(NC(=O)c4ccccc4)cnn3[C@@H]2c2ccccc2)C1 ZINC000027562655 520260999 /nfs/dbraw/zinc/26/09/99/520260999.db2.gz XAQLLIKAHMPQCG-JOCHJYFZSA-N 0 0 412.493 4.794 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(Cc3ccccc3)c(=N)c1[C@@H]2c1ccccc1 ZINC000101149676 520269748 /nfs/dbraw/zinc/26/97/48/520269748.db2.gz GWUJQXSTGQOGDA-OAQYLSRUSA-N 0 0 411.505 4.578 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2c[nH]c3ccccc23)C1=O ZINC000009721123 520535374 /nfs/dbraw/zinc/53/53/74/520535374.db2.gz DSCMALAHKDRUEV-XDHOZWIPSA-N 0 0 420.490 4.720 50 30 HJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(O)cc2)C1=O ZINC000036258318 520538816 /nfs/dbraw/zinc/53/88/16/520538816.db2.gz AENKXRMGRPMQEY-LFIBNONCSA-N 0 0 401.871 4.589 50 30 HJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000019867311 520816377 /nfs/dbraw/zinc/81/63/77/520816377.db2.gz VPGAQBXHVUGVGC-AOMKIAJQSA-N 0 0 423.534 4.767 50 30 HJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(OC(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000020562261 520818485 /nfs/dbraw/zinc/81/84/85/520818485.db2.gz PPRZNCIUCRJHKD-QHCPKHFHSA-N 0 0 409.526 4.928 50 30 HJEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020849894 520978659 /nfs/dbraw/zinc/97/86/59/520978659.db2.gz ALMZQHMHCVZSJW-IBGZPJMESA-N 0 0 412.559 4.837 50 30 HJEARN CCc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCc1c(C)nn(C)c1C ZINC000032972563 521849756 /nfs/dbraw/zinc/84/97/56/521849756.db2.gz QIIQBNOWTQUHKJ-UHFFFAOYSA-N 0 0 417.557 4.614 50 30 HJEARN COc1cc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)ccc1OCC#N ZINC000040117175 521931880 /nfs/dbraw/zinc/93/18/80/521931880.db2.gz JYOWTTOWNBTINZ-XCBPRYKJSA-N 0 0 408.473 4.798 50 30 HJEARN COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N ZINC000033154807 521976299 /nfs/dbraw/zinc/97/62/99/521976299.db2.gz PTPAOPUFFXSAIK-YVLHZVERSA-N 0 0 416.911 4.657 50 30 HJEARN COc1cc(/C=C\C(=O)OCCOc2c(Cl)cccc2Cl)ccc1OCC#N ZINC000096402941 521981328 /nfs/dbraw/zinc/98/13/28/521981328.db2.gz IURUZHPYOITVLP-VURMDHGXSA-N 0 0 422.264 4.540 50 30 HJEARN COc1cc(/C=N/n2cnnc2)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000000948181 522005949 /nfs/dbraw/zinc/00/59/49/522005949.db2.gz NFIGMQOOUUHSRP-HCGXMYGOSA-N 0 0 411.676 4.708 50 30 HJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccccc1)O2 ZINC000016741241 522178059 /nfs/dbraw/zinc/17/80/59/522178059.db2.gz BBVMRAJYVOPLME-HAHDFKILSA-N 0 0 422.440 4.942 50 30 HJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(C)c2)ccc1O ZINC000033321086 522925006 /nfs/dbraw/zinc/92/50/06/522925006.db2.gz DLYITVQHOKKESF-GAJHUEQPSA-N 0 0 416.477 4.964 50 30 HJEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cccs2)s1 ZINC000036611914 523876578 /nfs/dbraw/zinc/87/65/78/523876578.db2.gz UNHQNCMGEOZVJS-ZDUSSCGKSA-N 0 0 410.446 4.678 50 30 HJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019792672 523882688 /nfs/dbraw/zinc/88/26/88/523882688.db2.gz XTTZVVZPRCUVQP-UHFFFAOYSA-N 0 0 409.526 4.677 50 30 HJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1 ZINC000013682433 525438478 /nfs/dbraw/zinc/43/84/78/525438478.db2.gz KZQAPDKJFHZTHW-AOMKIAJQSA-N 0 0 402.450 4.655 50 30 HJEARN COc1ccc2c(c1)c(CC(=O)OCCCC#N)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000021712495 525602824 /nfs/dbraw/zinc/60/28/24/525602824.db2.gz KPURESSIVLPEPN-UHFFFAOYSA-N 0 0 424.884 4.690 50 30 HJEARN COc1cccc(C(=O)/C(=C\c2ccc(OC)c(Br)c2)c2ncc[nH]2)c1 ZINC000222057340 525780617 /nfs/dbraw/zinc/78/06/17/525780617.db2.gz GTXDAOFOJKGHIS-MHWRWJLKSA-N 0 0 413.271 4.613 50 30 HJEARN Cc1ccc(-c2nc(NC(=O)CCn3c(-c4cccc(C)c4)n[nH]c3=S)n[nH]2)cc1 ZINC000028855845 525787259 /nfs/dbraw/zinc/78/72/59/525787259.db2.gz PAODDCHEBPSYRF-UHFFFAOYSA-N 0 0 419.514 4.688 50 30 HJEARN Cc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000969335 525982740 /nfs/dbraw/zinc/98/27/40/525982740.db2.gz QNPVNUIPKKOMKN-DEOSSOPVSA-N 0 0 419.521 4.978 50 30 HJEARN Cc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984161 526029865 /nfs/dbraw/zinc/02/98/65/526029865.db2.gz XXWFCDVIUKCSND-UHFFFAOYSA-N 0 0 400.459 4.516 50 30 HJEARN Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984269 526032211 /nfs/dbraw/zinc/03/22/11/526032211.db2.gz IOJFKACQPOCJSG-UHFFFAOYSA-N 0 0 414.486 4.825 50 30 HJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000036723080 526275688 /nfs/dbraw/zinc/27/56/88/526275688.db2.gz OQEVOGSUFMYWLQ-UHFFFAOYSA-N 0 0 424.932 4.918 50 30 HJEARN Cc1nn2c(ncc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccc(Cl)cc1 ZINC000019821287 526312955 /nfs/dbraw/zinc/31/29/55/526312955.db2.gz AQRIZDQERYDVTL-UHFFFAOYSA-N 0 0 411.852 4.534 50 30 HJEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 ZINC000049574928 526496907 /nfs/dbraw/zinc/49/69/07/526496907.db2.gz PPPXFUZXGGVQPF-QHCPKHFHSA-N 0 0 415.468 4.641 50 30 HJEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 ZINC000049574931 526510971 /nfs/dbraw/zinc/51/09/71/526510971.db2.gz PPPXFUZXGGVQPF-HSZRJFAPSA-N 0 0 415.468 4.641 50 30 HJEARN O=C1C[C@H](c2cccc(Cl)c2)CC2=Nc3ncnn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000018222952 527031940 /nfs/dbraw/zinc/03/19/40/527031940.db2.gz CZAZHYXBAVNIHG-MPBGBICISA-N 0 0 412.827 4.625 50 30 HJEARN O=C(/C=C/c1cc(Cl)ccc1OCc1cccnc1)c1ccc2c(c1)NC(=O)CO2 ZINC000032815495 527602472 /nfs/dbraw/zinc/60/24/72/527602472.db2.gz XSEKYOSRJLMCIZ-ZZXKWVIFSA-N 0 0 420.852 4.541 50 30 HJEARN COc1ccc(N2CCN(c3oc(-c4cccc5ccccc54)nc3C#N)CC2)cc1 ZINC000002413657 536703700 /nfs/dbraw/zinc/70/37/00/536703700.db2.gz GEWMGOHFPSKNJO-UHFFFAOYSA-N 0 0 410.477 4.702 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1 ZINC000000651938 557039024 /nfs/dbraw/zinc/03/90/24/557039024.db2.gz IPKBXSUMEMELJD-JTSKRJEESA-N 0 0 407.897 4.875 50 30 HJEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)S1 ZINC000000991480 557134742 /nfs/dbraw/zinc/13/47/42/557134742.db2.gz CCZABMPRKXBDQX-IUXPMGMMSA-N 0 0 421.305 4.679 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2 ZINC000001032527 557147829 /nfs/dbraw/zinc/14/78/29/557147829.db2.gz PMQNEHRVLWPLNM-NRFANRHFSA-N 0 0 409.526 4.567 50 30 HJEARN CCCCCCCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1C ZINC000002184400 557323988 /nfs/dbraw/zinc/32/39/88/557323988.db2.gz QEEPRIUEGQGGGE-NBVRZTHBSA-N 0 0 421.994 4.719 50 30 HJEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1OC ZINC000002331049 557337662 /nfs/dbraw/zinc/33/76/62/557337662.db2.gz ISCUBHGZPMNMFV-UFFVCSGVSA-N 0 0 423.325 4.830 50 30 HJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796107 557389181 /nfs/dbraw/zinc/38/91/81/557389181.db2.gz LVVKKFMLBJMMEV-QHCPKHFHSA-N 0 0 417.505 4.740 50 30 HJEARN COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1Cl ZINC000002863801 557411449 /nfs/dbraw/zinc/41/14/49/557411449.db2.gz MDTZBLAVMJPPSF-JOCHJYFZSA-N 0 0 418.880 4.997 50 30 HJEARN CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Cl)c2)cc1 ZINC000003354172 557479069 /nfs/dbraw/zinc/47/90/69/557479069.db2.gz VFSMXBXFRZKLBN-UHFFFAOYSA-N 0 0 422.872 4.546 50 30 HJEARN O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000004209576 557528871 /nfs/dbraw/zinc/52/88/71/557528871.db2.gz YKFRUYIXTLQDIZ-OEAKJJBVSA-N 0 0 415.946 4.690 50 30 HJEARN Cc1ccsc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000004436246 557555359 /nfs/dbraw/zinc/55/53/59/557555359.db2.gz UCIGAISAVBMGDI-GOSISDBHSA-N 0 0 408.552 4.962 50 30 HJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2C)cc1 ZINC000004494755 557559517 /nfs/dbraw/zinc/55/95/17/557559517.db2.gz OOSPJEVIXHSMPY-XMMPIXPASA-N 0 0 417.505 4.715 50 30 HJEARN O=c1c2c3c(sc2nc(N/N=C/c2ccccc2)n1Cc1ccccc1)CCCC3 ZINC000004600156 557571388 /nfs/dbraw/zinc/57/13/88/557571388.db2.gz RUQUGNXUVUTRMX-MFKUBSTISA-N 0 0 414.534 4.831 50 30 HJEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@@H](c3cc(Br)ccc3F)C12 ZINC000004684669 557581050 /nfs/dbraw/zinc/58/10/50/557581050.db2.gz IVGPVFBAYWLGQQ-IBGZPJMESA-N 0 0 412.262 4.960 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2cccnc2)C1 ZINC000004747161 557592152 /nfs/dbraw/zinc/59/21/52/557592152.db2.gz UHHOOTIRQWPVMK-HXUWFJFHSA-N 0 0 417.538 4.624 50 30 HJEARN S=C1N=NC(COc2ccccc2)N1N=Cc1cccc(Oc2ccccc2)c1 ZINC000004865714 557607908 /nfs/dbraw/zinc/60/79/08/557607908.db2.gz NHWSIQDWKXDWMC-HZHRSRAPSA-N 0 0 402.479 4.820 50 30 HJEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Cl ZINC000004997476 557623001 /nfs/dbraw/zinc/62/30/01/557623001.db2.gz JPHPSYGSJBOBBH-QFIPXVFZSA-N 0 0 422.912 4.955 50 30 HJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 ZINC000005565100 557662159 /nfs/dbraw/zinc/66/21/59/557662159.db2.gz UWFZRCLDQBHFLL-LJQANCHMSA-N 0 0 409.463 4.518 50 30 HJEARN COc1cc2c(cc1OC)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000006492531 557705417 /nfs/dbraw/zinc/70/54/17/557705417.db2.gz NFOKRLWPOPGLMD-QFIPXVFZSA-N 0 0 407.466 4.633 50 30 HJEARN Fc1ccc(C2N=NC(=S)N2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000007712397 557757204 /nfs/dbraw/zinc/75/72/04/557757204.db2.gz BLMOVLATRPBNFL-ZVHZXABRSA-N 0 0 404.470 4.834 50 30 HJEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000002815809 557766629 /nfs/dbraw/zinc/76/66/29/557766629.db2.gz XZOHMKVWHLSCHJ-RVDMUPIBSA-N 0 0 405.397 4.859 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(Cl)c2)C1=O ZINC000002905897 557771186 /nfs/dbraw/zinc/77/11/86/557771186.db2.gz OMENOCHVFXDQCQ-SFQUDFHCSA-N 0 0 415.898 4.892 50 30 HJEARN CCCCCCCCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425686 557787680 /nfs/dbraw/zinc/78/76/80/557787680.db2.gz UKBKQIPRSILUMF-UHFFFAOYSA-N 0 0 408.612 4.846 50 30 HJEARN CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000008448933 557790421 /nfs/dbraw/zinc/79/04/21/557790421.db2.gz QUBIRNDWEKJQDE-UHFFFAOYSA-N 0 0 424.453 4.913 50 30 HJEARN C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc(Br)c1 ZINC000019912716 558306838 /nfs/dbraw/zinc/30/68/38/558306838.db2.gz LXUDHUZYYHBANT-PXLXIMEGSA-N 0 0 406.755 4.644 50 30 HJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1Cl ZINC000020322670 558355341 /nfs/dbraw/zinc/35/53/41/558355341.db2.gz MINBHZGZRBJRIT-QKKBWIMNSA-N 0 0 411.885 4.858 50 30 HJEARN CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1cccnc1 ZINC000020533575 558384936 /nfs/dbraw/zinc/38/49/36/558384936.db2.gz PEROAVOAYAFNKE-UHFFFAOYSA-N 0 0 419.369 4.822 50 30 HJEARN C=CCn1c(SCc2cc(F)cc(F)c2)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346286 558427600 /nfs/dbraw/zinc/42/76/00/558427600.db2.gz KXEPDFINLCYNJT-UHFFFAOYSA-N 0 0 403.454 4.719 50 30 HJEARN C=CCN1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O ZINC000004385989 558483489 /nfs/dbraw/zinc/48/34/89/558483489.db2.gz UJPRPKQCEBIKKU-HNNXBMFYSA-N 0 0 400.309 4.893 50 30 HJEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)OCc1ccc(C#N)cc1F ZINC000010875707 558531679 /nfs/dbraw/zinc/53/16/79/558531679.db2.gz RQMJGMGEUQTKSY-ZHACJKMWSA-N 0 0 403.457 4.624 50 30 HJEARN COc1ccccc1[C@H]1c2c(C)noc2NC2=C1C(=O)C[C@@H](c1ccc(O)cc1)C2 ZINC000013553053 558539930 /nfs/dbraw/zinc/53/99/30/558539930.db2.gz CTARWZAPAWAXRO-NYHFZMIOSA-N 0 0 402.450 4.655 50 30 HJEARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)C1 ZINC000013654099 558558618 /nfs/dbraw/zinc/55/86/18/558558618.db2.gz IHGLGZSYDZUANB-YWQQNBBASA-N 0 0 416.521 4.978 50 30 HJEARN CCOc1cc(/C=C2\S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)ccc1O ZINC000013687356 558570418 /nfs/dbraw/zinc/57/04/18/558570418.db2.gz ZYVZSAUPLNIWOP-SXGWCWSVSA-N 0 0 408.401 4.701 50 30 HJEARN N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000004454754 558589682 /nfs/dbraw/zinc/58/96/82/558589682.db2.gz VQSHQDMGUYGNCL-FATCFNJVSA-N 0 0 408.885 4.601 50 30 HJEARN N#Cc1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000004519748 558638319 /nfs/dbraw/zinc/63/83/19/558638319.db2.gz ALQADCUALFXDCR-MFKUBSTISA-N 0 0 408.421 4.765 50 30 HJEARN C=C(C)CN1C(=S)N=NC1CSc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000003077208 558651775 /nfs/dbraw/zinc/65/17/75/558651775.db2.gz BSPQQBOCFDPTKE-UHFFFAOYSA-N 0 0 420.567 4.683 50 30 HJEARN C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1sc(-c2ccc(Cl)cc2)nc1C ZINC000072270275 558673447 /nfs/dbraw/zinc/67/34/47/558673447.db2.gz OBFLGLAGIWJFLQ-QAPCUYQASA-N 0 0 417.962 4.657 50 30 HJEARN COc1ccc(/C=C2/CSC/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000031719237 558752134 /nfs/dbraw/zinc/75/21/34/558752134.db2.gz SXZBYUVSZLNKJM-XFQWXJFMSA-N 0 0 412.507 4.504 50 30 HJEARN COc1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1Cl ZINC000016310064 558785083 /nfs/dbraw/zinc/78/50/83/558785083.db2.gz OKEQWDIZTIGTGO-KEBDBYFISA-N 0 0 416.777 4.871 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016993906 558811200 /nfs/dbraw/zinc/81/12/00/558811200.db2.gz QPHXEIWHWVFYBW-NRFANRHFSA-N 0 0 414.417 4.686 50 30 HJEARN CCCCCC12CCC(NC(C)=NNS(=O)(=O)c3ccc(C)cc3)(CC1)CC2 ZINC000017445268 558827435 /nfs/dbraw/zinc/82/74/35/558827435.db2.gz ULMJDNBIIDZVMY-UHFFFAOYSA-N 0 0 405.608 4.870 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccco1 ZINC000018244463 558834429 /nfs/dbraw/zinc/83/44/29/558834429.db2.gz FNPCZPHPHKLLMR-GOSISDBHSA-N 0 0 404.388 4.985 50 30 HJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O ZINC000004600231 558835478 /nfs/dbraw/zinc/83/54/78/558835478.db2.gz LLVFUJUAWZHXMZ-KGENOOAVSA-N 0 0 407.491 4.642 50 30 HJEARN COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2cccc3ccccc32)cc1 ZINC000013598131 558846559 /nfs/dbraw/zinc/84/65/59/558846559.db2.gz VWXCDUOXEPICLJ-YSZAJZJBSA-N 0 0 403.507 4.702 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1Cl ZINC000013626916 558848674 /nfs/dbraw/zinc/84/86/74/558848674.db2.gz QCFMNCPYFZMNPS-FBHDLOMBSA-N 0 0 420.804 4.904 50 30 HJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)cc1C ZINC000033027121 558848787 /nfs/dbraw/zinc/84/87/87/558848787.db2.gz OWAWOODWWNHRNE-IRXDYDNUSA-N 0 0 407.470 4.616 50 30 HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4nccc(-c5cccs5)n4n3)sc2C1 ZINC000013644986 558849138 /nfs/dbraw/zinc/84/91/38/558849138.db2.gz VTKDXOFIDRUNCN-GFCCVEGCSA-N 0 0 419.535 4.768 50 30 HJEARN COc1ccc(NC(=S)N/N=C2\CC3(CCCCC3)Oc3ccc(O)cc32)cc1 ZINC000004669192 558877169 /nfs/dbraw/zinc/87/71/69/558877169.db2.gz VZIYUQDJLNWLJZ-LYBHJNIJSA-N 0 0 411.527 4.577 50 30 HJEARN Cc1cc(C)cc(NC(=S)N=C(NCc2ccccc2)Nc2nc(C)cc(C)n2)c1 ZINC000014156578 558893414 /nfs/dbraw/zinc/89/34/14/558893414.db2.gz ICPXLCHEIHQFSR-UHFFFAOYSA-N 0 0 418.570 4.665 50 30 HJEARN CCN(SN(C)/C=N/c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000071770455 558911356 /nfs/dbraw/zinc/91/13/56/558911356.db2.gz QOQMNCJBHBIBAT-DEDYPNTBSA-N 0 0 411.980 4.822 50 30 HJEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC(F)(F)F)cc1 ZINC000097939628 559124458 /nfs/dbraw/zinc/12/44/58/559124458.db2.gz ONTXGHHHVQJMQH-KRWDZBQOSA-N 0 0 414.424 4.727 50 30 HJEARN COc1ccc(C2=C(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1OC ZINC000100937733 559142097 /nfs/dbraw/zinc/14/20/97/559142097.db2.gz JZWSIZFXFAXPDH-UHFFFAOYSA-N 0 0 402.406 4.789 50 30 HJEARN CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO ZINC000101683542 559147674 /nfs/dbraw/zinc/14/76/74/559147674.db2.gz TXQVDVNAKHFQPP-UHFFFAOYSA-N 0 0 402.616 4.754 50 30 HJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC)c(OC)c3)C2=N)S1 ZINC000100115549 559155343 /nfs/dbraw/zinc/15/53/43/559155343.db2.gz YCQFUYHXDIIOGK-FDXKLOFQSA-N 0 0 414.531 4.683 50 30 HJEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc(Cl)cc3)N(C)C1=O)S2 ZINC000103614339 559156501 /nfs/dbraw/zinc/15/65/01/559156501.db2.gz UGRTWDNLFVIPEF-DWNWEZKESA-N 0 0 417.943 4.953 50 30 HJEARN COc1ccc2[nH]c(C)c(CCNC(C)=C3C(=O)CC(c4ccccc4)CC3=O)c2c1 ZINC000100140006 559163306 /nfs/dbraw/zinc/16/33/06/559163306.db2.gz MVJUUHFOKBIVDW-UHFFFAOYSA-N 0 0 416.521 4.607 50 30 HJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1 ZINC000263621532 559166497 /nfs/dbraw/zinc/16/64/97/559166497.db2.gz QCLKOEHQDXOBGN-GNWGRXFHSA-N 0 0 418.518 4.643 50 30 biogenic HJEARN N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000004847020 559190482 /nfs/dbraw/zinc/19/04/82/559190482.db2.gz FCHAEQDXPZZNJW-LJQANCHMSA-N 0 0 405.841 4.561 50 30 HJEARN COC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000100290940 559193094 /nfs/dbraw/zinc/19/30/94/559193094.db2.gz GAFWJUGILUUOHZ-LHSFZLKJSA-N 0 0 420.412 4.726 50 30 HJEARN COc1ccc([C@@H]2c3c(C)nn(-c4ccc(F)cc4)c3NC3=C2C(=O)CCC3)cc1 ZINC000004917685 559204459 /nfs/dbraw/zinc/20/44/59/559204459.db2.gz UAYASRJCSLVXGX-JOCHJYFZSA-N 0 0 403.457 4.893 50 30 HJEARN Cc1c(C#N)c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1C(=O)N1CCCCC1 ZINC000005007089 559226582 /nfs/dbraw/zinc/22/65/82/559226582.db2.gz CWSOFEAEACJNPX-UHFFFAOYSA-N 0 0 411.571 4.709 50 30 HJEARN COc1ccc(CN=Nc2nc(-c3ccccc3F)nc3ccccc32)cc1OC ZINC000005024714 559230003 /nfs/dbraw/zinc/23/00/03/559230003.db2.gz UCBPZMXEXIMDAH-AFUMVMLFSA-N 0 0 402.429 4.899 50 30 HJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc21 ZINC000005045120 559236440 /nfs/dbraw/zinc/23/64/40/559236440.db2.gz BEOWWPIESQXMEI-QHCPKHFHSA-N 0 0 415.489 4.763 50 30 HJEARN CCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 ZINC000005139400 559249239 /nfs/dbraw/zinc/24/92/39/559249239.db2.gz LEGWLJGBFZBZSC-OCOZRVBESA-N 0 0 405.418 4.558 50 30 HJEARN COc1ccc(C=[NH+][N-]n2cncn2)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000005164214 559275693 /nfs/dbraw/zinc/27/56/93/559275693.db2.gz XRTISWLZMKEJME-YSURURNPSA-N 0 0 413.909 4.529 50 30 HJEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)C1c2ccccc2-c2ccccc21 ZINC000005389365 560580279 /nfs/dbraw/zinc/58/02/79/560580279.db2.gz RMHKKOCCHMMUHY-KQWNVCNZSA-N 0 0 409.485 4.716 50 30 HJEARN CCOc1ccc(-n2c3ccccc3nc2SCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000002622660 560586137 /nfs/dbraw/zinc/58/61/37/560586137.db2.gz QRMHRADKEJTOII-HSZRJFAPSA-N 0 0 422.554 4.571 50 30 HJEARN CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(-n3nncc3-c3ccccc3)cc2)cc1 ZINC000005447287 560589021 /nfs/dbraw/zinc/58/90/21/560589021.db2.gz ZRVOKYAANNAHCL-CXUHLZMHSA-N 0 0 408.461 4.789 50 30 HJEARN CSc1ccc(/C=C/C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000003282415 560591462 /nfs/dbraw/zinc/59/14/62/560591462.db2.gz PUJVKCNKKPUYAK-NODMLJAHSA-N 0 0 407.535 4.846 50 30 HJEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(F)cc3)C3=C(CCCC3=O)N1CC2 ZINC000005482760 560596318 /nfs/dbraw/zinc/59/63/18/560596318.db2.gz SOXDRHGPSXHPGU-IBGZPJMESA-N 0 0 405.469 4.846 50 30 HJEARN N#Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000005603189 560629512 /nfs/dbraw/zinc/62/95/12/560629512.db2.gz XWMSOWUENZYUSS-BWKNWUBXSA-N 0 0 409.445 4.572 50 30 HJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1cccc(C(F)(F)F)c1 ZINC000017372098 560713415 /nfs/dbraw/zinc/71/34/15/560713415.db2.gz YPDIQVKODQNIBF-KBKYJPHKSA-N 0 0 409.371 4.838 50 30 HJEARN Oc1cc(Br)c(Br)cc1/C=N/c1ccc2nccnc2c1 ZINC000003153198 560748540 /nfs/dbraw/zinc/74/85/40/560748540.db2.gz ZICCJSKOYDPLAP-DNTJNYDQSA-N 0 0 407.065 4.611 50 30 HJEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(OC(C)C)cc1 ZINC000100874166 560761391 /nfs/dbraw/zinc/76/13/91/560761391.db2.gz OCPDWTIPZRABIO-VHXPQNKSSA-N 0 0 424.522 4.594 50 30 HJEARN CO/N=C/C(=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[N+](=O)[O-] ZINC000100915350 560762620 /nfs/dbraw/zinc/76/26/20/560762620.db2.gz VBMGCZFGHLVJDL-XNSNWGIXSA-N 0 0 416.743 4.708 50 30 HJEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C#N)c4ccccc4C3c3ccccc32)cc1Cl ZINC000018173708 560781196 /nfs/dbraw/zinc/78/11/96/560781196.db2.gz GJWOWPOUOGIDTG-VUUXHMSQSA-N 0 0 424.887 4.723 50 30 HJEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1OC ZINC000018197515 560782057 /nfs/dbraw/zinc/78/20/57/560782057.db2.gz JWDQVHDUBLZOPQ-JOCHJYFZSA-N 0 0 407.466 4.633 50 30 HJEARN O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)c1cc3c(cc1N2)OCO3 ZINC000018199374 560783738 /nfs/dbraw/zinc/78/37/38/560783738.db2.gz WSQBLHJGJFXWBB-LJQANCHMSA-N 0 0 416.246 4.881 50 30 HJEARN C=CCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccc(Br)cc1 ZINC000102142877 560808130 /nfs/dbraw/zinc/80/81/30/560808130.db2.gz ZXMBARXFSRGRAD-CAMSTOTOSA-N 0 0 412.283 4.505 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@H]1CCCCN21 ZINC000102353649 560809787 /nfs/dbraw/zinc/80/97/87/560809787.db2.gz IDMGGRDKWDCZOA-OFNKIYASSA-N 0 0 402.523 4.550 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102523174 560816073 /nfs/dbraw/zinc/81/60/73/560816073.db2.gz ULDHGXOILSUCMH-JBCNATCCSA-N 0 0 422.481 4.905 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102579890 560816830 /nfs/dbraw/zinc/81/68/30/560816830.db2.gz KFQGWHJLLWLUSI-SBXHHDGASA-N 0 0 411.501 4.968 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102611348 560818041 /nfs/dbraw/zinc/81/80/41/560818041.db2.gz ARGNHGSSWNCYBE-JBCNATCCSA-N 0 0 414.417 4.530 50 30 HJEARN CCCCCCCC(=O)N(Cc1ccco1)Cc1ccc(OS(C)(=O)=O)cc1 ZINC000102991625 560836566 /nfs/dbraw/zinc/83/65/66/560836566.db2.gz VZKGRCJHPYNDFM-UHFFFAOYSA-N 0 0 407.532 4.507 50 30 HJEARN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]Cc1ccc(OC)cc1 ZINC000103342145 560840903 /nfs/dbraw/zinc/84/09/03/560840903.db2.gz HSQPHDYBSOOOQY-OEAKJJBVSA-N 0 0 406.511 4.768 50 30 HJEARN CCOc1cc(/C=C/C(=O)OCc2cn3ccccc3c2C#N)cc(Cl)c1OC ZINC000014851146 560870914 /nfs/dbraw/zinc/87/09/14/560870914.db2.gz ZWTJPYJSYDNBPY-BQYQJAHWSA-N 0 0 410.857 4.628 50 30 HJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(C)cc2)cc1 ZINC000044859218 560897629 /nfs/dbraw/zinc/89/76/29/560897629.db2.gz ASNKSCTWNXXVFJ-QHCPKHFHSA-N 0 0 412.493 4.774 50 30 HJEARN CCc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)c(Cl)c2)cc1 ZINC000045940587 568421808 /nfs/dbraw/zinc/42/18/08/568421808.db2.gz UKGWASCJZKTRPF-UHFFFAOYSA-N 0 0 410.880 4.644 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)cc1C ZINC000046126296 568428633 /nfs/dbraw/zinc/42/86/33/568428633.db2.gz QEBDIAIZBNGFQZ-UHFFFAOYSA-N 0 0 410.880 4.889 50 30 HJEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Br)c2)c1 ZINC000046126732 568428730 /nfs/dbraw/zinc/42/87/30/568428730.db2.gz VWYYJQXKCFJPKE-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Br)c2)cc1 ZINC000046126749 568428733 /nfs/dbraw/zinc/42/87/33/568428733.db2.gz QTYRBDJCESJKAX-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN COc1cc(/C=C2/CSC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 ZINC000048331875 568439886 /nfs/dbraw/zinc/43/98/86/568439886.db2.gz YJELGOQBXQUBMU-BBAUMNPJSA-N 0 0 412.507 4.504 50 30 HJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)C[C@H](C)c2ccccc2)c1C#N ZINC000012239712 568455326 /nfs/dbraw/zinc/45/53/26/568455326.db2.gz OHZFSIDSVBTGIS-INIZCTEOSA-N 0 0 407.514 4.767 50 30 HJEARN COc1ccc(CNC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)cc1 ZINC000012250954 568456190 /nfs/dbraw/zinc/45/61/90/568456190.db2.gz PWTQHOMGLJCRLP-UHFFFAOYSA-N 0 0 423.925 4.691 50 30 HJEARN C[C@@H]1CCc2nc(SCC(=O)NCc3ccccc3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663975 568460349 /nfs/dbraw/zinc/46/03/49/568460349.db2.gz FLPMWCAMOFXNJU-CYBMUJFWSA-N 0 0 419.472 4.505 50 30 HJEARN COc1ccccc1NC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000012322951 568471129 /nfs/dbraw/zinc/47/11/29/568471129.db2.gz NGANVNIIPDFXHW-UHFFFAOYSA-N 0 0 413.477 4.525 50 30 HJEARN CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc3c(c2)OCO3)n1 ZINC000000804088 568486483 /nfs/dbraw/zinc/48/64/83/568486483.db2.gz KPFCPGVKTGIAAJ-UHFFFAOYSA-N 0 0 422.428 4.973 50 30 HJEARN Cc1nn2c(ncc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1cccc(Cl)c1 ZINC000019962582 568586161 /nfs/dbraw/zinc/58/61/61/568586161.db2.gz WMUPFWADJPMPQM-UHFFFAOYSA-N 0 0 411.852 4.534 50 30 HJEARN CCCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)cc1 ZINC000020058180 568586952 /nfs/dbraw/zinc/58/69/52/568586952.db2.gz RPQRVTQBWKPYHW-HKWRFOASSA-N 0 0 401.418 4.858 50 30 HJEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3F)S2(=O)=O)c1 ZINC000020132785 568589860 /nfs/dbraw/zinc/58/98/60/568589860.db2.gz NBOODHXJJQOHCE-HYARGMPZSA-N 0 0 422.481 4.620 50 30 HJEARN C=CCc1ccc(OCCOCCOc2ccc(Br)cc2)c(OC)c1 ZINC000002991310 568596269 /nfs/dbraw/zinc/59/62/69/568596269.db2.gz YLRWZGYPOBSMQB-UHFFFAOYSA-N 0 0 407.304 4.661 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2 ZINC000002977573 568602811 /nfs/dbraw/zinc/60/28/11/568602811.db2.gz KMIQLXSDVVOYEF-ZGKFYVQTSA-N 0 0 422.535 4.663 50 30 HJEARN Cc1ccc(-c2nc(C)c(C(=O)N[C@H](C#N)c3cccc(Br)c3)s2)o1 ZINC000095393521 568604228 /nfs/dbraw/zinc/60/42/28/568604228.db2.gz RKKIONBMAUPVMR-CQSZACIVSA-N 0 0 416.300 4.777 50 30 HJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 ZINC000020827315 568644242 /nfs/dbraw/zinc/64/42/42/568644242.db2.gz PSDUJWAOIAGGEE-UHFFFAOYSA-N 0 0 404.882 4.703 50 30 HJEARN Cc1cc(C)c(OC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(C)c1 ZINC000095949137 568665670 /nfs/dbraw/zinc/66/56/70/568665670.db2.gz YVDNXEWHRAZUOR-UHFFFAOYSA-N 0 0 405.454 4.554 50 30 HJEARN CC[C@@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)Cc1cccc(OCC#N)c1 ZINC000096011157 568683955 /nfs/dbraw/zinc/68/39/55/568683955.db2.gz COQZQPHMWVEMGY-JOCHJYFZSA-N 0 0 417.553 4.880 50 30 HJEARN COc1ccc(C2=NN([C@H](C#N)c3cccc(OC)c3O)[C@@H](c3ccccc3)C2)cc1 ZINC000013897084 568719552 /nfs/dbraw/zinc/71/95/52/568719552.db2.gz SWVGDDFZYUUEOJ-DHIUTWEWSA-N 0 0 413.477 4.825 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)no1 ZINC000005800496 568735486 /nfs/dbraw/zinc/73/54/86/568735486.db2.gz CVZSTQWFYKJAFE-OAQYLSRUSA-N 0 0 418.449 4.553 50 30 HJEARN Cc1nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c2c1CCCC2 ZINC000000947953 568754708 /nfs/dbraw/zinc/75/47/08/568754708.db2.gz FQHXHFJQNZJCFV-UHFFFAOYSA-N 0 0 416.344 4.634 50 30 HJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1 ZINC000001048809 568764653 /nfs/dbraw/zinc/76/46/53/568764653.db2.gz FZDNUAJUNQNBJK-UHFFFAOYSA-N 0 0 412.898 4.825 50 30 HJEARN Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000001061344 568765839 /nfs/dbraw/zinc/76/58/39/568765839.db2.gz FDRRMCWFRLIRAJ-UHFFFAOYSA-N 0 0 420.563 4.995 50 30 HJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1ccccc1 ZINC000001079972 568767457 /nfs/dbraw/zinc/76/74/57/568767457.db2.gz SKBWNLSKIXYEJF-OXQOHEQNSA-N 0 0 403.400 4.937 50 30 HJEARN Cc1cc(NC(=O)[C@H](C)Sc2ccccc2/N=C/c2cccnc2Cl)no1 ZINC000215718036 568793504 /nfs/dbraw/zinc/79/35/04/568793504.db2.gz LDEBNIYQLWXMHY-YSRRJJCPSA-N 0 0 400.891 4.901 50 30 HJEARN C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000002670966 568800397 /nfs/dbraw/zinc/80/03/97/568800397.db2.gz YKVXGIBKLJIHJD-SGSZHJQISA-N 0 0 407.539 4.539 50 30 HJEARN O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2)N1Cc1ccccc1 ZINC000002670574 568800508 /nfs/dbraw/zinc/80/05/08/568800508.db2.gz SYGDDMFFKOPLCJ-LPSQUVOTSA-N 0 0 417.509 4.903 50 30 HJEARN CC(=O)N(Cc1ccc(Br)cc1)c1sc2c(c1C#N)CC(C)(C)OC2 ZINC000002860596 568813552 /nfs/dbraw/zinc/81/35/52/568813552.db2.gz NQJWEHAYWBVTSL-UHFFFAOYSA-N 0 0 419.344 4.787 50 30 HJEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(F)c(F)cc2Cl)c(C#N)c1C ZINC000002872645 568813741 /nfs/dbraw/zinc/81/37/41/568813741.db2.gz XQJIILKZDSRKAX-UHFFFAOYSA-N 0 0 411.861 4.594 50 30 HJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(O)c2)C1=O ZINC000001177365 568821648 /nfs/dbraw/zinc/82/16/48/568821648.db2.gz YXVHUHQXKFZUFQ-LFIBNONCSA-N 0 0 401.871 4.589 50 30 HJEARN CSc1ccc(NC(=O)COC(=O)c2ccccc2-c2ccccc2C#N)cc1 ZINC000029497252 568826912 /nfs/dbraw/zinc/82/69/12/568826912.db2.gz VFBWNFHPGGBSRD-UHFFFAOYSA-N 0 0 402.475 4.743 50 30 HJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)c1 ZINC000005932577 568830120 /nfs/dbraw/zinc/83/01/20/568830120.db2.gz RJGZVHMHPWGQRO-XKZIYDEJSA-N 0 0 402.402 4.539 50 30 biogenic HJEARN CCN1C(=O)/C(=C/c2c(F)cccc2Cl)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000012465228 568838098 /nfs/dbraw/zinc/83/80/98/568838098.db2.gz KYDJOPZJVSBYNA-NKHYKUCGSA-N 0 0 418.877 4.890 50 30 HJEARN COc1cccc(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000003094699 568854804 /nfs/dbraw/zinc/85/48/04/568854804.db2.gz JTUSBHLHPDTFJK-UHFFFAOYSA-N 0 0 404.491 4.527 50 30 HJEARN N#CCCn1cc(-c2csc(Cc3nnc4n3CCCCC4)n2)c2ccccc21 ZINC000012554538 568855022 /nfs/dbraw/zinc/85/50/22/568855022.db2.gz DETMTLVFGJROLA-UHFFFAOYSA-N 0 0 402.527 4.587 50 30 HJEARN O=C(Nc1ccc(OC(F)F)cc1OC(F)F)N1CCC[C@@H](C(F)(F)F)C1 ZINC000057616255 568855660 /nfs/dbraw/zinc/85/56/60/568855660.db2.gz HWRSHTUTJSZGLK-MRVPVSSYSA-N 0 0 404.282 4.696 50 30 HJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc(-c2ccccc2)cs1 ZINC000003433668 568859519 /nfs/dbraw/zinc/85/95/19/568859519.db2.gz RQKRXKKFKRYMTH-UHFFFAOYSA-N 0 0 401.538 4.794 50 30 HJEARN CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000003234547 568865310 /nfs/dbraw/zinc/86/53/10/568865310.db2.gz FDHWRVCKUHZAGH-UHFFFAOYSA-N 0 0 416.502 4.525 50 30 HJEARN C[C@H](NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000003253852 568868166 /nfs/dbraw/zinc/86/81/66/568868166.db2.gz RTSGDVZEQSRHFR-KRWDZBQOSA-N 0 0 416.502 4.744 50 30 HJEARN C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 ZINC000004062286 568881575 /nfs/dbraw/zinc/88/15/75/568881575.db2.gz INTJDODVJHXWLB-UHFFFAOYSA-N 0 0 414.943 4.624 50 30 HJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)cc1 ZINC000003372572 568890922 /nfs/dbraw/zinc/89/09/22/568890922.db2.gz WVAYHJPLMFIDLE-UHFFFAOYSA-N 0 0 420.441 4.973 50 30 HJEARN N#CCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1ccccc1F ZINC000003430150 568901336 /nfs/dbraw/zinc/90/13/36/568901336.db2.gz YOVGBYUBXJFAFB-UHFFFAOYSA-N 0 0 417.815 4.932 50 30 HJEARN CCOC(=O)c1c(CSC2=CC(=O)c3ccccc3C2=O)oc2ccc(O)cc21 ZINC000001294580 568912891 /nfs/dbraw/zinc/91/28/91/568912891.db2.gz PXOGNSIPNOJRHW-UHFFFAOYSA-N 0 0 408.431 4.511 50 30 HJEARN CCc1cc(SCC(=O)N(C)Cc2ccccc2)n2c3ccccc3nc2c1C#N ZINC000012694902 568916000 /nfs/dbraw/zinc/91/60/00/568916000.db2.gz OIZQALXPGZJRMF-UHFFFAOYSA-N 0 0 414.534 4.672 50 30 HJEARN Cc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)cc1Cl ZINC000003587206 568917820 /nfs/dbraw/zinc/91/78/20/568917820.db2.gz PWXFRRXSEMUWJQ-FSJBWODESA-N 0 0 400.910 4.958 50 30 HJEARN COc1cccc(F)c1C(=O)c1cc(Cl)ccc1C#CCNC(=O)OC(C)(C)C ZINC000072191263 568919793 /nfs/dbraw/zinc/91/97/93/568919793.db2.gz MCBGQQLCAFOZKH-UHFFFAOYSA-N 0 0 417.864 4.595 50 30 HJEARN C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCCC1 ZINC000001402131 568927356 /nfs/dbraw/zinc/92/73/56/568927356.db2.gz AHLNDARYEQPTSL-ROTLSHHCSA-N 0 0 411.811 4.935 50 30 HJEARN Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 ZINC000001408430 568928808 /nfs/dbraw/zinc/92/88/08/568928808.db2.gz WVYIGEFHNPIVEK-CQSZACIVSA-N 0 0 414.600 4.908 50 30 HJEARN C[C@@H]1Sc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)cc2NC1=O ZINC000084678191 568955519 /nfs/dbraw/zinc/95/55/19/568955519.db2.gz UXDXBVWYTUXYCD-LBPRGKRZSA-N 0 0 411.552 4.964 50 30 HJEARN CCOC(=O)c1ccc(NC(=O)[C@]2(C#N)CC3c4ccccc4C2c2ccccc23)cc1 ZINC000001437122 568957582 /nfs/dbraw/zinc/95/75/82/568957582.db2.gz CUPOJMAIYPSHRX-CXTIUDGFSA-N 0 0 422.484 4.993 50 30 HJEARN Cc1ccc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000004279859 568958584 /nfs/dbraw/zinc/95/85/84/568958584.db2.gz QVQVZUQXDQCDMG-OAQYLSRUSA-N 0 0 400.482 4.617 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@@H]2c2ccc(O)cc2)C1 ZINC000004279872 568958672 /nfs/dbraw/zinc/95/86/72/568958672.db2.gz OSSOKDXHOZSRKM-HXUWFJFHSA-N 0 0 420.900 4.962 50 30 HJEARN CN(CCCNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000007980406 568963574 /nfs/dbraw/zinc/96/35/74/568963574.db2.gz VWWKJZAUMZCMCE-UHFFFAOYSA-N 0 0 401.535 4.966 50 30 HJEARN N#Cc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c(Cl)c1 ZINC000008325642 568991624 /nfs/dbraw/zinc/99/16/24/568991624.db2.gz FCFIMBGPNMAQIP-INIZCTEOSA-N 0 0 411.870 4.623 50 30 HJEARN C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 ZINC000012053589 568993014 /nfs/dbraw/zinc/99/30/14/568993014.db2.gz QNAHIFCFZNSSNV-IBGZPJMESA-N 0 0 400.950 4.592 50 30 HJEARN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc32)cc1 ZINC000008395683 568999378 /nfs/dbraw/zinc/99/93/78/568999378.db2.gz ABBQWZPWEPPRFH-HSZRJFAPSA-N 0 0 408.505 4.667 50 30 HJEARN C=CCn1c(=S)n(CN2CCC(c3nc4ccccc4s3)CC2)nc1C1CC1 ZINC000014230936 569002438 /nfs/dbraw/zinc/00/24/38/569002438.db2.gz XVYNKLUGFTXBBZ-UHFFFAOYSA-N 0 0 411.600 4.924 50 30 HJEARN C=CCC1(CC=C)CCCCN1C(=O)c1cc(COc2ccc(C(C)=O)cc2)on1 ZINC000014980069 569004238 /nfs/dbraw/zinc/00/42/38/569004238.db2.gz MEWYDWLHGWWJQS-UHFFFAOYSA-N 0 0 408.498 4.973 50 30 HJEARN C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3 ZINC000000630236 569005933 /nfs/dbraw/zinc/00/59/33/569005933.db2.gz OPCWOZQGKPSMFC-UHFFFAOYSA-N 0 0 403.598 4.970 50 30 HJEARN C=CCn1c(COc2cccc3cccnc32)nnc1SCC(=O)c1ccccc1 ZINC000000730194 569006030 /nfs/dbraw/zinc/00/60/30/569006030.db2.gz WHYJXXJDGMFZQC-UHFFFAOYSA-N 0 0 416.506 4.566 50 30 HJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000001060991 569006268 /nfs/dbraw/zinc/00/62/68/569006268.db2.gz BOUWKYOIEOJHIF-UHFFFAOYSA-N 0 0 412.555 4.599 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 ZINC000002113908 569006989 /nfs/dbraw/zinc/00/69/89/569006989.db2.gz LMSTWMVSYQZMFT-IBGZPJMESA-N 0 0 410.524 4.631 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000002237389 569007102 /nfs/dbraw/zinc/00/71/02/569007102.db2.gz LQIVEURZQGUDRI-UHFFFAOYSA-N 0 0 418.975 4.809 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1OC ZINC000002449560 569007450 /nfs/dbraw/zinc/00/74/50/569007450.db2.gz OUEMXVBWAMVHDR-UHFFFAOYSA-N 0 0 414.918 4.524 50 30 HJEARN CCOC(=O)C1=C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCCCCCC1 ZINC000104277576 569013214 /nfs/dbraw/zinc/01/32/14/569013214.db2.gz JWOYIZHUOPFSOW-MPUISCFQSA-N 0 0 406.439 4.585 50 30 HJEARN CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1N1CCOCC1 ZINC000015861693 569015604 /nfs/dbraw/zinc/01/56/04/569015604.db2.gz MCFMSLFZRFIMTQ-YVTHNELYSA-N 0 0 420.022 4.946 50 30 HJEARN O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000019774571 569018381 /nfs/dbraw/zinc/01/83/81/569018381.db2.gz ADPAYWOVNUNGOS-KPKJPENVSA-N 0 0 406.529 4.558 50 30 HJEARN C=CCn1c(S[C@H](C)c2nc(C)no2)nc2cc(-c3ccccc3)sc2c1=O ZINC000012915005 569022219 /nfs/dbraw/zinc/02/22/19/569022219.db2.gz XZSJITOGCRGCPL-GFCCVEGCSA-N 0 0 410.524 4.856 50 30 HJEARN C=CCn1c(=S)n(CN2CCc3sccc3C2)nc1-c1ccc(Cl)cc1 ZINC000012924458 569023570 /nfs/dbraw/zinc/02/35/70/569023570.db2.gz ADECCRZRKQGUQH-UHFFFAOYSA-N 0 0 402.976 4.998 50 30 HJEARN CCCC(=O)Nc1[nH]c(=S)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N ZINC000006273113 569036670 /nfs/dbraw/zinc/03/66/70/569036670.db2.gz KBFQKQSSPXIXRH-UHFFFAOYSA-N 0 0 408.483 4.599 50 30 HJEARN O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000013988475 569043840 /nfs/dbraw/zinc/04/38/40/569043840.db2.gz LTYWUUOSGWSZEP-CMDGGOBGSA-N 0 0 412.411 4.986 50 30 HJEARN NC(=S)N/N=C/c1c(OCc2cccc(C(F)(F)F)c2)ccc2ccccc21 ZINC000006345227 569044505 /nfs/dbraw/zinc/04/45/05/569044505.db2.gz RTOGSDNAYHDQQZ-OPEKNORGSA-N 0 0 403.429 4.605 50 30 HJEARN N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000035673087 569048623 /nfs/dbraw/zinc/04/86/23/569048623.db2.gz SZDVAIWWHAFBMD-HXUWFJFHSA-N 0 0 407.905 4.901 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1Cn1cccn1 ZINC000026647125 569052100 /nfs/dbraw/zinc/05/21/00/569052100.db2.gz JNWWJZBJBHHKRL-UHFFFAOYSA-N 0 0 424.529 4.884 50 30 HJEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccc(Cl)c(Cl)c1 ZINC000239046592 569053945 /nfs/dbraw/zinc/05/39/45/569053945.db2.gz FSYBTMRFJHXAIQ-UHFFFAOYSA-N 0 0 418.136 5.730 50 30 HJEARN CC(C)(C)c1ccc(C2N=NC(=S)N2N=Cc2cccc(Cl)c2Cl)cc1 ZINC000239235438 569054038 /nfs/dbraw/zinc/05/40/38/569054038.db2.gz VZCSYUHRRGNDKC-UHFFFAOYSA-N 0 0 405.354 5.720 50 30 HJEARN COc1ccc(C2N=NC(=S)N2N=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000244708116 569055098 /nfs/dbraw/zinc/05/50/98/569055098.db2.gz KNQWYBOPQVFFLP-UHFFFAOYSA-N 0 0 402.479 4.917 50 30 HJEARN O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c(O)ccc2ccccc21 ZINC000001830952 569056302 /nfs/dbraw/zinc/05/63/02/569056302.db2.gz JBLPDQVUBWTGEJ-JVWAILMASA-N 0 0 421.456 4.717 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CCCC3 ZINC000001836466 569056363 /nfs/dbraw/zinc/05/63/63/569056363.db2.gz JIYLHPXHGAMGSQ-UHFFFAOYSA-N 0 0 408.552 4.560 50 30 HJEARN CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000001895638 569057164 /nfs/dbraw/zinc/05/71/64/569057164.db2.gz KBVUNFJCXLDEPX-LSHDLFTRSA-N 0 0 406.935 4.801 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)cc4F)CC3)c2c1 ZINC000064473883 569063600 /nfs/dbraw/zinc/06/36/00/569063600.db2.gz AVCKUQMYVMSCCQ-UHFFFAOYSA-N 0 0 406.436 4.548 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(F)cc(F)c4)CC3)c2c1 ZINC000064473931 569063603 /nfs/dbraw/zinc/06/36/03/569063603.db2.gz JLXGDGRJYPTFKP-UHFFFAOYSA-N 0 0 406.436 4.548 50 30 HJEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)cc4C)CC3)c2c1 ZINC000064473574 569063823 /nfs/dbraw/zinc/06/38/23/569063823.db2.gz NCERXLTZSLCOAN-UHFFFAOYSA-N 0 0 414.509 4.587 50 30 HJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000064473713 569063836 /nfs/dbraw/zinc/06/38/36/569063836.db2.gz FDXCBRGEGBLESS-UHFFFAOYSA-N 0 0 408.864 4.754 50 30 HJEARN C=CCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)C[C@H]1c1cccc(F)c1 ZINC000006705989 569095101 /nfs/dbraw/zinc/09/51/01/569095101.db2.gz SDBATYDSZJHXQU-FQEVSTJZSA-N 0 0 415.411 4.623 50 30 HJEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006720423 569098191 /nfs/dbraw/zinc/09/81/91/569098191.db2.gz XWAXMVMNWSYSSH-DEOSSOPVSA-N 0 0 406.482 4.708 50 30 HJEARN O=C1CCCC2=Nc3nc(SCc4cccc(F)c4)nn3[C@H](c3cccs3)C12 ZINC000006728700 569102095 /nfs/dbraw/zinc/10/20/95/569102095.db2.gz LXLYVDGKLJFKMR-GOSISDBHSA-N 0 0 412.515 4.793 50 30 HJEARN N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)cc1 ZINC000064848294 569107561 /nfs/dbraw/zinc/10/75/61/569107561.db2.gz AIEVKOCLFIDVGB-UHFFFAOYSA-N 0 0 402.885 4.559 50 30 biogenic HJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000006825826 569141455 /nfs/dbraw/zinc/14/14/55/569141455.db2.gz MHMWOIYCIWNGQH-LICLKQGHSA-N 0 0 400.481 4.859 50 30 HJEARN COc1ccc(C)cc1-n1c(SCc2ccccc2C#N)nc2ccccc2c1=O ZINC000007005506 569198669 /nfs/dbraw/zinc/19/86/69/569198669.db2.gz XSADMSPRLXPMMN-UHFFFAOYSA-N 0 0 413.502 4.867 50 30 HJEARN CC(C)c1ccccc1-n1c(SC[C@@H](C#N)CCC#N)nnc1-c1cccnc1 ZINC000007033380 569208755 /nfs/dbraw/zinc/20/87/55/569208755.db2.gz OZZXEFMPAKEZET-QGZVFWFLSA-N 0 0 402.527 4.988 50 30 HJEARN CC(C)c1ccccc1-n1c(SC[C@H](C#N)CCC#N)nnc1-c1cccnc1 ZINC000007033378 569208795 /nfs/dbraw/zinc/20/87/95/569208795.db2.gz OZZXEFMPAKEZET-KRWDZBQOSA-N 0 0 402.527 4.988 50 30 HJEARN Cc1cccc(-n2ccnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000007060969 569215262 /nfs/dbraw/zinc/21/52/62/569215262.db2.gz AWQLMJBQBHHDND-UHFFFAOYSA-N 0 0 408.552 4.724 50 30 HJEARN CN(C)[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1ccc(F)cc1F ZINC000238923893 569228313 /nfs/dbraw/zinc/22/83/13/569228313.db2.gz QDESGCTYFSTJOB-QFIPXVFZSA-N 0 0 418.447 5.359 50 30 HJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000007425170 569238136 /nfs/dbraw/zinc/23/81/36/569238136.db2.gz JAHHENNBMZMVEN-FQEVSTJZSA-N 0 0 417.553 4.958 50 30 HJEARN C=CCN(Cc1cccs1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000007435905 569238868 /nfs/dbraw/zinc/23/88/68/569238868.db2.gz QHDMBQQJYCLXRI-UHFFFAOYSA-N 0 0 410.568 4.513 50 30 HJEARN Cc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccc(Cl)cc3Cl)o2)cc1 ZINC000170623854 569249906 /nfs/dbraw/zinc/24/99/06/569249906.db2.gz GCNXSSSQPBVXQX-UHFFFAOYSA-N 0 0 407.278 4.802 50 30 HJEARN Cc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000017082517 569273268 /nfs/dbraw/zinc/27/32/68/569273268.db2.gz HZPPGUIBNHSKSJ-OAQYLSRUSA-N 0 0 402.523 4.901 50 30 HJEARN O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000002099812 569281267 /nfs/dbraw/zinc/28/12/67/569281267.db2.gz ZIEYLJSUFBTLJJ-RPBOFIJWSA-N 0 0 402.446 4.750 50 30 biogenic HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2C)C3=O)cc1OC ZINC000002107346 569283180 /nfs/dbraw/zinc/28/31/80/569283180.db2.gz HWYNICMMNAYVIT-FMCGGJTJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN O=c1oc2c(cc1/C=N/CCc1c[nH]c3ccccc13)cc1c3c2CCCN3CCC1 ZINC000002119067 569284810 /nfs/dbraw/zinc/28/48/10/569284810.db2.gz RXRFKEVJVUGZGQ-JFLMPSFJSA-N 0 0 411.505 4.635 50 30 biogenic HJEARN CC(=NO[C@@H](C)C(=O)Nc1cccc(C)c1)c1ccc(OCc2cccnc2)cc1 ZINC000252452401 569286286 /nfs/dbraw/zinc/28/62/86/569286286.db2.gz GUXQEOIEYDZARS-IBGZPJMESA-N 0 0 403.482 4.737 50 30 HJEARN CC(=NO[C@H](C)C(=O)Nc1cccc(C)c1)c1ccc(OCc2cccnc2)cc1 ZINC000252452402 569286402 /nfs/dbraw/zinc/28/64/02/569286402.db2.gz GUXQEOIEYDZARS-LJQANCHMSA-N 0 0 403.482 4.737 50 30 HJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)SC1=Nc1ccccc1C ZINC000252617422 569301594 /nfs/dbraw/zinc/30/15/94/569301594.db2.gz KSNINLQSRJJZCZ-KRWDZBQOSA-N 0 0 401.919 4.629 50 30 HJEARN CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)SC1=Nc1ccc(C)c(C)c1 ZINC000252628504 569311292 /nfs/dbraw/zinc/31/12/92/569311292.db2.gz SRSXIQRZQUBNKW-LJQANCHMSA-N 0 0 409.555 4.900 50 30 HJEARN CCOC(=O)c1c(C)c(C)sc1N=Cc1ccc([N+](=O)[O-])cc1Br ZINC000252628833 569311410 /nfs/dbraw/zinc/31/14/10/569311410.db2.gz SYXXWWWFVAGWMS-UHFFFAOYSA-N 0 0 411.277 4.963 50 30 HJEARN CCCOc1ccc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 ZINC000252631813 569313169 /nfs/dbraw/zinc/31/31/69/569313169.db2.gz VMRANUMFIOLMBH-UBWZAKNHSA-N 0 0 424.522 4.886 50 30 HJEARN Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1C ZINC000002237036 569321947 /nfs/dbraw/zinc/32/19/47/569321947.db2.gz MATGCBPXGHDKRM-YQMDHOPXSA-N 0 0 415.946 4.855 50 30 HJEARN C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000043757533 569363498 /nfs/dbraw/zinc/36/34/98/569363498.db2.gz MDTBKPVVPCIBIT-YFBYECNKSA-N 0 0 416.945 4.918 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1Cl ZINC000253429431 569368750 /nfs/dbraw/zinc/36/87/50/569368750.db2.gz CRGGATAHOASVBK-RXVVDRJESA-N 0 0 402.849 4.807 50 30 HJEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002306611 569372576 /nfs/dbraw/zinc/37/25/76/569372576.db2.gz LEURUQLWSVIOIF-UHFFFAOYSA-N 0 0 422.275 4.776 50 30 HJEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)sc2c1CCCC2 ZINC000000647227 569383819 /nfs/dbraw/zinc/38/38/19/569383819.db2.gz VSUVPDJWLJUZKC-UHFFFAOYSA-N 0 0 422.531 4.584 50 30 HJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COc3ccccc3[N+](=O)[O-])sc2C1 ZINC000000695579 569384128 /nfs/dbraw/zinc/38/41/28/569384128.db2.gz VXXXZVFGFISABN-ZDUSSCGKSA-N 0 0 413.499 4.696 50 30 HJEARN Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1 ZINC000008400781 569389722 /nfs/dbraw/zinc/38/97/22/569389722.db2.gz PUHIYZCIXUBSQR-OEAKJJBVSA-N 0 0 423.472 4.539 50 30 HJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccc(Br)cc1 ZINC000002420213 569397726 /nfs/dbraw/zinc/39/77/26/569397726.db2.gz CYTWMUFZZCOHPT-ZDLGFXPLSA-N 0 0 411.207 4.878 50 30 HJEARN C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2N=C(c3ccccc3)SC2=NC1=O ZINC000012343905 569400406 /nfs/dbraw/zinc/40/04/06/569400406.db2.gz QYVUFSMPBUFEBN-WAKLOXMOSA-N 0 0 422.897 4.572 50 30 HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c(OC)c1 ZINC000012858306 569404102 /nfs/dbraw/zinc/40/41/02/569404102.db2.gz UBZLBUHDCKHRAV-FMCGGJTJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000012860710 569404193 /nfs/dbraw/zinc/40/41/93/569404193.db2.gz XGMSRQUVCUVMRM-MSXFZWOLSA-N 0 0 416.429 4.582 50 30 biogenic HJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c(OC)c1 ZINC000012861961 569404218 /nfs/dbraw/zinc/40/42/18/569404218.db2.gz SRMMAEVJVDYIOA-FMCGGJTJSA-N 0 0 416.429 4.848 50 30 biogenic HJEARN COc1cccc(Cl)c1CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)CC1(C)C ZINC000328589534 569414746 /nfs/dbraw/zinc/41/47/46/569414746.db2.gz UOHPTOFWKKGKRQ-KRWDZBQOSA-N 0 0 410.942 4.883 50 30 HJEARN Cn1nc2c(c1NC(=O)Cc1csc(-c3cccc(Br)c3)n1)CCC2 ZINC000328589272 569414757 /nfs/dbraw/zinc/41/47/57/569414757.db2.gz DMCOCAWCHDLUSP-UHFFFAOYSA-N 0 0 417.332 4.626 50 30 HJEARN CCOc1ccc(S(=O)(=O)N2CCCc3cccc(NC(C)=O)c32)c2ccccc12 ZINC000328589633 569414773 /nfs/dbraw/zinc/41/47/73/569414773.db2.gz YJIFAKWJOATDCL-UHFFFAOYSA-N 0 0 424.522 4.988 50 30 HJEARN COc1c(NC(=O)c2cnn3c2nccc3-c2ccccc2)cc(Cl)cc1C(N)=O ZINC000328592348 569415291 /nfs/dbraw/zinc/41/52/91/569415291.db2.gz VKHLUYDMEFXSIH-UHFFFAOYSA-N 0 0 421.844 4.578 50 30 HJEARN C=CCOc1ccc(C(=O)NCc2nc(C)c(-c3ccc(Cl)cc3)o2)cc1OC ZINC000079074035 569427010 /nfs/dbraw/zinc/42/70/10/569427010.db2.gz QWPIHNCBURSRHO-UHFFFAOYSA-N 0 0 412.873 4.807 50 30 HJEARN CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCN(c3cccc(C)c3)CC2)n1 ZINC000019820747 569430749 /nfs/dbraw/zinc/43/07/49/569430749.db2.gz VGUPBUUSHITWJO-UHFFFAOYSA-N 0 0 415.566 4.681 50 30 HJEARN COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000008665917 571100142 /nfs/dbraw/zinc/10/01/42/571100142.db2.gz AGNMOAWMPJNECB-MDWZMJQESA-N 0 0 421.380 4.858 50 30 HJEARN O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000008690526 571101936 /nfs/dbraw/zinc/10/19/36/571101936.db2.gz FCYBOLGARAQDRF-UHFFFAOYSA-N 0 0 420.827 4.612 50 30 HJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 ZINC000008739963 571110254 /nfs/dbraw/zinc/11/02/54/571110254.db2.gz IHVLIVWYCNWQOM-SFHVURJKSA-N 0 0 402.431 4.672 50 30 HJEARN O=C(Nc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575328 571134051 /nfs/dbraw/zinc/13/40/51/571134051.db2.gz VOXTXFUQYDVPDP-QMMMGPOBSA-N 0 0 405.163 4.660 50 30 HJEARN C=CCSc1ccccc1NC(=O)COC(=O)c1cc2ccc(F)cc2nc1C ZINC000040023660 571139700 /nfs/dbraw/zinc/13/97/00/571139700.db2.gz OYYRZGRJDSHQHP-UHFFFAOYSA-N 0 0 410.470 4.756 50 30 HJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009009724 571210060 /nfs/dbraw/zinc/21/00/60/571210060.db2.gz WGBRONFPVVZFNK-JOCHJYFZSA-N 0 0 416.452 4.675 50 30 HJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1C1CC1 ZINC000009050083 571216089 /nfs/dbraw/zinc/21/60/89/571216089.db2.gz JYVHDCZXCKKVGQ-UHFFFAOYSA-N 0 0 415.931 4.597 50 30 HJEARN N#Cc1cccnc1N1CCC([C@@H]2CCCCCN2C(=O)Nc2ccccc2)CC1 ZINC000069877973 571248092 /nfs/dbraw/zinc/24/80/92/571248092.db2.gz CACHCKOCJLIBTD-QFIPXVFZSA-N 0 0 403.530 4.646 50 30 HJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1 ZINC000009420338 571256850 /nfs/dbraw/zinc/25/68/50/571256850.db2.gz DUFHPLKKOUNBJX-MTJSOVHGSA-N 0 0 410.422 4.518 50 30 HJEARN COc1ccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 ZINC000009420878 571256993 /nfs/dbraw/zinc/25/69/93/571256993.db2.gz DQMRFXSOSAWNFT-UHFFFAOYSA-N 0 0 409.433 4.800 50 30 HJEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000009644641 571276141 /nfs/dbraw/zinc/27/61/41/571276141.db2.gz RLJJTJXOYDBHGR-LJQANCHMSA-N 0 0 424.957 4.897 50 30 HJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)c1 ZINC000010232985 571297550 /nfs/dbraw/zinc/29/75/50/571297550.db2.gz SIRSVNRQSICIKT-LGJNPRDNSA-N 0 0 424.464 4.511 50 30 HJEARN Cc1nc2cc(F)cc(C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)c2nc1C ZINC000195659861 571317685 /nfs/dbraw/zinc/31/76/85/571317685.db2.gz JVVZZLMAYLHTGZ-UHFFFAOYSA-N 0 0 417.469 4.557 50 30 HJEARN N#Cc1c(N)sc2c1CCN(c1ncnc3scc(-c4ccc(F)cc4)c31)C2 ZINC000018175327 132465964 /nfs/dbraw/zinc/46/59/64/132465964.db2.gz WELAUABDTXKHKR-UHFFFAOYSA-N 0 0 407.499 4.575 50 30 HJEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2C)C1 ZINC000013068618 518585086 /nfs/dbraw/zinc/58/50/86/518585086.db2.gz NDUABMDIOSMPCA-INIZCTEOSA-N 0 0 410.315 4.774 50 30 HJEARN C=C(C)CNC(=O)c1cncn1-c1cccc(-c2cccc(OC(F)(F)F)c2)c1 ZINC000023324524 518609030 /nfs/dbraw/zinc/60/90/30/518609030.db2.gz DQRZSHBKNLRBRP-UHFFFAOYSA-N 0 0 401.388 4.744 50 30 HJEARN C=C(Cl)COc1cc(CN(C(=O)[C@@H]2CCOC(C)(C)C2)C2CC2)ccc1OC ZINC000014987106 518651181 /nfs/dbraw/zinc/65/11/81/518651181.db2.gz DQNMHVOZEONESP-QGZVFWFLSA-N 0 0 407.938 4.523 50 30 HJEARN C=CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023304721 518696486 /nfs/dbraw/zinc/69/64/86/518696486.db2.gz TXGZLWSRLZZUBS-HSZRJFAPSA-N 0 0 408.523 4.780 50 30 HJEARN C=CCN1c2cccc(Cl)c2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032101049 518876152 /nfs/dbraw/zinc/87/61/52/518876152.db2.gz ZFGSCFSZQSSXEG-QHCPKHFHSA-N 0 0 418.884 4.645 50 30 HJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccc(C)cc2)C(=O)c2cccc(F)c2)cc1 ZINC000037557230 518901952 /nfs/dbraw/zinc/90/19/52/518901952.db2.gz LITFIDZIEYGRDI-UHFFFAOYSA-N 0 0 416.496 4.826 50 30 HJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1 ZINC000021725411 519048752 /nfs/dbraw/zinc/04/87/52/519048752.db2.gz TVWJXCNYSMFPTL-MRXNPFEDSA-N 0 0 402.479 4.521 50 30 HJEARN C=CCn1c(SC(F)F)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O ZINC000001465873 519198103 /nfs/dbraw/zinc/19/81/03/519198103.db2.gz KAMHRLFDAUKFJA-UHFFFAOYSA-N 0 0 410.467 4.643 50 30 HJEARN C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009683449 519237211 /nfs/dbraw/zinc/23/72/11/519237211.db2.gz UVECOOFIZFEDSS-IBGZPJMESA-N 0 0 422.466 4.517 50 30 HJEARN C=CCn1c(SCc2nc3ccccc3s2)nnc1[C@H]1COc2ccccc2O1 ZINC000009725570 519248258 /nfs/dbraw/zinc/24/82/58/519248258.db2.gz YHLYVNIXUZFRKQ-QGZVFWFLSA-N 0 0 422.535 4.879 50 30 HJEARN C=CCn1c(S[C@@H](C)c2nc(C)no2)nc2scc(-c3ccccc3)c2c1=O ZINC000032905996 519254371 /nfs/dbraw/zinc/25/43/71/519254371.db2.gz GMWBCHOVWNWQBH-LBPRGKRZSA-N 0 0 410.524 4.856 50 30 HJEARN CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1N=NCc1ccc(C)cc1 ZINC000027025100 520242595 /nfs/dbraw/zinc/24/25/95/520242595.db2.gz QIGCWVKOGGAFGK-PXLXIMEGSA-N 0 0 413.414 4.987 50 30 HJEARN CCOc1cc(/C=C/C(=O)c2ccc(C)o2)ccc1OCC(=O)N(C(C)C)C(C)C ZINC000022016466 520618384 /nfs/dbraw/zinc/61/83/84/520618384.db2.gz DCMHKAUWMAIQLO-PKNBQFBNSA-N 0 0 413.514 4.907 50 30 HJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000020568857 520819455 /nfs/dbraw/zinc/81/94/55/520819455.db2.gz MSTULAMGLRTIGX-LJQANCHMSA-N 0 0 407.432 4.873 50 30 HJEARN CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000036093494 521120724 /nfs/dbraw/zinc/12/07/24/521120724.db2.gz HYDCBBQJRLGGNY-WLDAGKKMSA-N 0 0 410.499 4.619 50 30 HJEARN CCOC(=O)c1c(NC(=O)[C@@H](C)CC)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023304954 521410767 /nfs/dbraw/zinc/41/07/67/521410767.db2.gz QRBSZOYLEAQETM-WNSKOXEYSA-N 0 0 410.539 4.860 50 30 HJEARN CCOc1ccccc1C(=O)C1=C(O)C(=O)N(Cc2cccs2)[C@H]1c1ccc(C)o1 ZINC000225524332 521450158 /nfs/dbraw/zinc/45/01/58/521450158.db2.gz WNDNPGLPKSYNIB-FQEVSTJZSA-N 0 0 423.490 4.827 50 30 HJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2)c1C ZINC000032972008 523637073 /nfs/dbraw/zinc/63/70/73/523637073.db2.gz GMHPCSMBGZSYDI-UHFFFAOYSA-N 0 0 403.530 4.535 50 30 HJEARN COCCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc32)S/C1=N\c1ccc(OC)cc1 ZINC000059143932 523786249 /nfs/dbraw/zinc/78/62/49/523786249.db2.gz DODAYANFJLXNOM-MZURAFEFSA-N 0 0 421.522 4.735 50 30 HJEARN Cc1cccc(-n2c(-c3c[nH]c4ccccc43)nn(CN(C)CCC#N)c2=S)c1 ZINC000025703337 524136634 /nfs/dbraw/zinc/13/66/34/524136634.db2.gz FHCRQDATAFIKFP-UHFFFAOYSA-N 0 0 402.527 4.663 50 30 HJEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c1 ZINC000025763042 524666229 /nfs/dbraw/zinc/66/62/29/524666229.db2.gz UWYQOVFMPIOTLW-BUVRLJJBSA-N 0 0 403.507 4.843 50 30 HJEARN C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)C1 ZINC000020625351 524884737 /nfs/dbraw/zinc/88/47/37/524884737.db2.gz IHGLGZSYDZUANB-GFBWLHLPSA-N 0 0 416.521 4.978 50 30 HJEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12 ZINC000001247746 525317501 /nfs/dbraw/zinc/31/75/01/525317501.db2.gz XPDHPIQEOSLORD-JFLMPSFJSA-N 0 0 408.461 4.647 50 30 HJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000252428589 525348350 /nfs/dbraw/zinc/34/83/50/525348350.db2.gz OSPYUOYEOOYDPK-CUWWELFJSA-N 0 0 408.538 4.716 50 30 HJEARN Cc1cc(OCc2ccc(C=NN3C(=S)N=NC3c3ccco3)o2)ccc1Cl ZINC000020617901 525373421 /nfs/dbraw/zinc/37/34/21/525373421.db2.gz ODFADYIHXFQLOL-UFFVCSGVSA-N 0 0 414.874 4.843 50 30 HJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1 ZINC000008739002 525394471 /nfs/dbraw/zinc/39/44/71/525394471.db2.gz UTVIDYSPDCVHOJ-DEOSSOPVSA-N 0 0 420.509 4.867 50 30 HJEARN C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182452 526251354 /nfs/dbraw/zinc/25/13/54/526251354.db2.gz OFZIQMLPDKGXPI-YOBACFSGSA-N 0 0 402.494 4.875 50 30 HJEARN N#CCCn1cc(C=CC(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc21 ZINC000098054300 526467030 /nfs/dbraw/zinc/46/70/30/526467030.db2.gz SXTIJOVFJHQITG-QXMHVHEDSA-N 0 0 411.505 4.690 50 30 HJEARN N#Cc1c2c(c(C(F)(F)F)nc1SCn1cc(Br)cn1)CCCC2 ZINC000017090959 526531342 /nfs/dbraw/zinc/53/13/42/526531342.db2.gz NMNZNQIVCZFHSF-UHFFFAOYSA-N 0 0 417.254 4.560 50 30 HJEARN O=C(NC[C@H]1CCCO1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722384 526598803 /nfs/dbraw/zinc/59/88/03/526598803.db2.gz AXVJVKKURUBIMN-QRQCRPRQSA-N 0 0 423.538 4.617 50 30 HJEARN Cc1occc1-c1nnc(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)o1 ZINC000026033735 526798640 /nfs/dbraw/zinc/79/86/40/526798640.db2.gz BFAANTPTDTWBLU-HNNXBMFYSA-N 0 0 422.491 4.730 50 30 HJEARN O=[N+]([O-])c1ccc(N=NCc2ccc(Sc3nc4ccccc4[nH]3)o2)c([N+](=O)[O-])c1 ZINC000009259324 527360195 /nfs/dbraw/zinc/36/01/95/527360195.db2.gz CPYDUDZTEXONMF-VXLYETTFSA-N 0 0 424.398 4.570 50 30 HJEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008991503 527554084 /nfs/dbraw/zinc/55/40/84/527554084.db2.gz VNKYOYCOXWAGKE-JOCHJYFZSA-N 0 0 415.493 4.793 50 30 HJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1)Nc1ccc(C(C)C)cc1 ZINC000032972645 527629607 /nfs/dbraw/zinc/62/96/07/527629607.db2.gz XRPPWHVGOKARQS-UHFFFAOYSA-N 0 0 403.530 4.558 50 30 HJEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 ZINC000033420521 527657677 /nfs/dbraw/zinc/65/76/77/527657677.db2.gz FUOLQLBIDSAFPJ-LGQLLILUSA-N 0 0 417.892 4.747 50 30 HJEARN O=C(/C=C\c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc2c(c1)OCO2 ZINC000033741249 527660497 /nfs/dbraw/zinc/66/04/97/527660497.db2.gz FABWVYLAECAMIY-NTMALXAHSA-N 0 0 409.445 4.618 50 30 HJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000626431 557022801 /nfs/dbraw/zinc/02/28/01/557022801.db2.gz CIRJXVCPHOWOJZ-JTSKRJEESA-N 0 0 407.897 4.875 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000753161 557075919 /nfs/dbraw/zinc/07/59/19/557075919.db2.gz CQWWWTPHSRMTIX-NRFANRHFSA-N 0 0 407.426 4.545 50 30 HJEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000786461 557080462 /nfs/dbraw/zinc/08/04/62/557080462.db2.gz QSUBLNCSFCHWMH-UHFFFAOYSA-N 0 0 409.526 4.764 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1 ZINC000000815910 557090434 /nfs/dbraw/zinc/09/04/34/557090434.db2.gz YGAOMEQHQZNRFF-SLIIYKDFSA-N 0 0 414.864 4.710 50 30 HJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C ZINC000000815957 557090463 /nfs/dbraw/zinc/09/04/63/557090463.db2.gz BFKQYVFCLFCYNH-VSUDMRMVSA-N 0 0 420.509 4.705 50 30 HJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1cccnc1 ZINC000000860877 557103965 /nfs/dbraw/zinc/10/39/65/557103965.db2.gz WEPXUCKATDXJDK-HXUWFJFHSA-N 0 0 420.852 4.527 50 30 HJEARN Cc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)s1 ZINC000000883271 557110498 /nfs/dbraw/zinc/11/04/98/557110498.db2.gz HROXMZIJALWCGQ-HSZRJFAPSA-N 0 0 407.535 4.810 50 30 HJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(C)=O)cc1)C2=O ZINC000002062784 557304788 /nfs/dbraw/zinc/30/47/88/557304788.db2.gz ZSZHMTIQBGRMPO-UHFFFAOYSA-N 0 0 407.466 4.817 50 30 HJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C ZINC000002190431 557325096 /nfs/dbraw/zinc/32/50/96/557325096.db2.gz UXDDOWVTZZIQDC-NRFANRHFSA-N 0 0 413.583 4.895 50 30 HJEARN CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc21 ZINC000002531317 557354984 /nfs/dbraw/zinc/35/49/84/557354984.db2.gz NWAPGYIEKPGVLT-ZMOGYAJESA-N 0 0 411.914 4.530 50 30 HJEARN CCOC(=O)COc1ccccc1/C=C1\N=C(SCc2ccccc2)SC1=O ZINC000002834862 557398515 /nfs/dbraw/zinc/39/85/15/557398515.db2.gz NJYJAPBGTLILOD-ATVHPVEESA-N 0 0 413.520 4.532 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000004312145 557539339 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C=CCSC1=NC(C)(C)C[C@]2(C[C@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 ZINC000004686002 558895228 /nfs/dbraw/zinc/89/52/28/558895228.db2.gz BQGTWXZGCDNFAW-LHSJRXKWSA-N 0 0 416.568 4.817 50 30 HJEARN C=CCSC1=NC(C)(C)C[C@@]2(C[C@@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 ZINC000004686003 558895437 /nfs/dbraw/zinc/89/54/37/558895437.db2.gz BQGTWXZGCDNFAW-SZNDQCEHSA-N 0 0 416.568 4.817 50 30 HJEARN COC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SC(=Cc2cccnc2)C1=O ZINC000004688365 558898886 /nfs/dbraw/zinc/89/88/86/558898886.db2.gz IILPOQLTNJPSIP-AUWJEWJLSA-N 0 0 407.278 4.542 50 30 HJEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(Sc2ccccc2)o1)CCCC3 ZINC000004695183 558905618 /nfs/dbraw/zinc/90/56/18/558905618.db2.gz LMMSPULODIXVPQ-FSJBWODESA-N 0 0 407.520 4.963 50 30 HJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)CC(C)(C)C ZINC000004709885 558914481 /nfs/dbraw/zinc/91/44/81/558914481.db2.gz UICURLUKQSTSBG-UHFFFAOYSA-N 0 0 414.521 4.707 50 30 HJEARN CSc1ccc([C@@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc(F)c(F)c2F)cc1 ZINC000058308602 558918673 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C=C(Cl)CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 ZINC000097653186 559226135 /nfs/dbraw/zinc/22/61/35/559226135.db2.gz QLJPYNFCNPYTRV-MFOYZWKCSA-N 0 0 412.898 4.953 50 30 HJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(OCc2ccccc2)cc1 ZINC000005009249 559227697 /nfs/dbraw/zinc/22/76/97/559227697.db2.gz BOOXVNUXWMSXHA-UHFFFAOYSA-N 0 0 413.502 4.592 50 30 HJEARN C=CCc1ccccc1OCCOc1cccc(/C=C2/SC(=S)N(C)C2=O)c1 ZINC000005091486 559243790 /nfs/dbraw/zinc/24/37/90/559243790.db2.gz XJQCFJZDNPRYLO-HMMYKYKNSA-N 0 0 411.548 4.704 50 30 HJEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1c(=O)[nH]c2ccccc2c1-c1ccccc1 ZINC000005125448 559248207 /nfs/dbraw/zinc/24/82/07/559248207.db2.gz JMVSBYNBFIXCJN-ZRDIBKRKSA-N 0 0 409.441 4.862 50 30 HJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000005125985 559248239 /nfs/dbraw/zinc/24/82/39/559248239.db2.gz NVHUTBVZPLTEID-NRFANRHFSA-N 0 0 411.473 4.993 50 30 HJEARN C=CCOc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC ZINC000252616937 559278444 /nfs/dbraw/zinc/27/84/44/559278444.db2.gz KJBZGHBZCSVSBU-NXZXOXKRSA-N 0 0 424.522 4.510 50 30 HJEARN COc1cc(C(=O)/C=C/c2c[nH]c3ccc(Br)cc23)cc(OC)c1OC ZINC000148804676 560558085 /nfs/dbraw/zinc/55/80/85/560558085.db2.gz CFCUEULONZGZSD-QPJJXVBHSA-N 0 0 416.271 4.852 50 30 HJEARN CC(C)CCOc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1 ZINC000005284522 560562638 /nfs/dbraw/zinc/56/26/38/560562638.db2.gz RNHZFYMBVIQCNC-LGUFXXKBSA-N 0 0 420.557 4.544 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c1C ZINC000005396359 560581187 /nfs/dbraw/zinc/58/11/87/560581187.db2.gz XNOUWLGBDQWQLS-UHFFFAOYSA-N 0 0 412.584 4.845 50 30 HJEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)C(c1ccccc1)c1ccccc1 ZINC000005423563 560584919 /nfs/dbraw/zinc/58/49/19/560584919.db2.gz SWIKMCOFFYSSSS-NKFKGCMQSA-N 0 0 411.501 4.736 50 30 HJEARN N#Cc1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)cc1 ZINC000005463906 560591843 /nfs/dbraw/zinc/59/18/43/560591843.db2.gz JXFNAMGHXQWHIS-NRFANRHFSA-N 0 0 414.486 4.595 50 30 HJEARN Cc1cccc(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 ZINC000003117338 560626300 /nfs/dbraw/zinc/62/63/00/560626300.db2.gz PAWHDTPMLBWRDP-LPYMAVHISA-N 0 0 405.366 4.781 50 30 HJEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1 ZINC000005591616 560628214 /nfs/dbraw/zinc/62/82/14/560628214.db2.gz PIUQCHIBURHBSC-UHFFFAOYSA-N 0 0 424.567 4.630 50 30 HJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S ZINC000005631216 560635288 /nfs/dbraw/zinc/63/52/88/560635288.db2.gz ONRLDNBCLKLOGR-LDADJPATSA-N 0 0 412.492 4.561 50 30 HJEARN CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1 ZINC000100889459 560762002 /nfs/dbraw/zinc/76/20/02/560762002.db2.gz QVGDQWVCNBTEBH-CVKSISIWSA-N 0 0 421.424 4.981 50 30 HJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2cccc(OCc3ccccc3)c2)C1 ZINC000018190416 560781834 /nfs/dbraw/zinc/78/18/34/560781834.db2.gz JEBYQYVIPFZFGE-JOCHJYFZSA-N 0 0 400.482 4.515 50 30 HJEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000018197131 560782808 /nfs/dbraw/zinc/78/28/08/560782808.db2.gz INRYPVHGVIGHOF-QHCPKHFHSA-N 0 0 413.477 4.782 50 30 HJEARN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197981 560783498 /nfs/dbraw/zinc/78/34/98/560783498.db2.gz KYNCKWIKSHWOGY-AOMKIAJQSA-N 0 0 419.554 4.602 50 30 HJEARN C/C(=N\N=C1/NC(=O)C(Cc2cc(Cl)ccc2Cl)S1)c1ccc(C)cc1 ZINC000018209299 560784411 /nfs/dbraw/zinc/78/44/11/560784411.db2.gz XPQNUGHQFVADDG-FZJZADEZSA-N 0 0 406.338 4.856 50 30 HJEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O ZINC000101661668 560798126 /nfs/dbraw/zinc/79/81/26/560798126.db2.gz DZSOLZWCRDSEOP-NRFANRHFSA-N 0 0 407.942 4.566 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1F ZINC000102046366 560805934 /nfs/dbraw/zinc/80/59/34/560805934.db2.gz LHOADFYZHVKOML-LJQANCHMSA-N 0 0 403.457 4.505 50 30 HJEARN C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@H]1C ZINC000102211875 560808957 /nfs/dbraw/zinc/80/89/57/560808957.db2.gz ZVVSEKTTYINHBV-FUHIMQAGSA-N 0 0 422.550 4.807 50 30 HJEARN Cc1nn(C2CCCC2)cc1[C@H]1CC(=C2C(=O)C=C(C)OC2=O)Nc2ccccc2N1 ZINC000102444853 560811546 /nfs/dbraw/zinc/81/15/46/560811546.db2.gz BMCJIOJAAKDZOG-VLMSHNLISA-N 0 0 418.497 4.559 50 30 HJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102608599 560818865 /nfs/dbraw/zinc/81/88/65/560818865.db2.gz ICBSKCNALVZTPU-HOGKFDNTSA-N 0 0 416.452 4.518 50 30 HJEARN COc1cc(N2[C@]3(C#N)CCCC[C@@H]3C[C@@H]3CCCC[C@]32C#N)cc(OC)c1OC ZINC000102667240 560819455 /nfs/dbraw/zinc/81/94/55/560819455.db2.gz UMSNJLWXIOEGHP-VBVDBJQASA-N 0 0 409.530 4.828 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000102806411 560827266 /nfs/dbraw/zinc/82/72/66/560827266.db2.gz ODZZNUSRHZDEKB-LFVOPCPISA-N 0 0 408.479 4.794 50 30 HJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000102859918 560831293 /nfs/dbraw/zinc/83/12/93/560831293.db2.gz DCWXHIHBANKWAG-MRJHHRETSA-N 0 0 414.417 4.530 50 30 HJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102864886 560832538 /nfs/dbraw/zinc/83/25/38/560832538.db2.gz ODJNIQCISAOIGK-JBCNATCCSA-N 0 0 418.880 4.665 50 30 HJEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000102890675 560832920 /nfs/dbraw/zinc/83/29/20/560832920.db2.gz YGCUMHXDNMORMJ-WOOAAIBNSA-N 0 0 408.841 4.571 50 30 HJEARN C[C@@H]1CS/C(=C(\C(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)c2ccccc2)S1 ZINC000103988793 560846094 /nfs/dbraw/zinc/84/60/94/560846094.db2.gz MDHMZIAUYCNGQE-RWLCBYAPSA-N 0 0 410.516 4.961 50 30 HJEARN Cc1cccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)c1 ZINC000045940641 568421804 /nfs/dbraw/zinc/42/18/04/568421804.db2.gz IOKIHSNFMFWAEG-UHFFFAOYSA-N 0 0 423.314 4.551 50 30 HJEARN O=C(N=C(NCc1ccncc1)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000045940447 568421815 /nfs/dbraw/zinc/42/18/15/568421815.db2.gz MUUINKZPGKWAOG-UHFFFAOYSA-N 0 0 416.378 4.638 50 30 HJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000046126882 568428726 /nfs/dbraw/zinc/42/87/26/568428726.db2.gz VSWRBVPMFXYVIR-UHFFFAOYSA-N 0 0 412.415 4.807 50 30 HJEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1 ZINC000046130705 568429323 /nfs/dbraw/zinc/42/93/23/568429323.db2.gz GQWBYIQFTWVILD-JOCHJYFZSA-N 0 0 409.530 4.586 50 30 HJEARN Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000689202 568461927 /nfs/dbraw/zinc/46/19/27/568461927.db2.gz DDUNGHNYXCCRLE-QMMMGPOBSA-N 0 0 416.856 4.560 50 30 HJEARN CC(=O)Nc1c(C#N)c(C)n(-c2ccc(Br)cc2)c1C(=O)c1ccccc1 ZINC000000753082 568470633 /nfs/dbraw/zinc/47/06/33/568470633.db2.gz ZYYRIEXXYIEREW-UHFFFAOYSA-N 0 0 422.282 4.609 50 30 HJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H](C)Oc1cccc(C)c1 ZINC000007780923 568484780 /nfs/dbraw/zinc/48/47/80/568484780.db2.gz FGKMRUDEJBVLIH-MRXNPFEDSA-N 0 0 411.889 4.681 50 30 HJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)[C@@H](C)CCC3 ZINC000002898920 568509899 /nfs/dbraw/zinc/50/98/99/568509899.db2.gz VJIFMVONSBPYDN-ZDUSSCGKSA-N 0 0 408.552 4.813 50 30 HJEARN N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1 ZINC000095502663 568635075 /nfs/dbraw/zinc/63/50/75/568635075.db2.gz CENPICNLZWVUKL-HXUWFJFHSA-N 0 0 400.457 4.614 50 30 HJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1 ZINC000225849038 568680251 /nfs/dbraw/zinc/68/02/51/568680251.db2.gz NNBGSICNTVWMJM-UTKZUKDTSA-N 0 0 402.849 4.807 50 30 HJEARN CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C/C=Nc1ccccc1 ZINC000254503766 568690743 /nfs/dbraw/zinc/69/07/43/568690743.db2.gz COJFQYWIEHIOKA-SAMODZKWSA-N 0 0 423.460 4.890 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccccc1 ZINC000012389262 568691148 /nfs/dbraw/zinc/69/11/48/568691148.db2.gz MDPZGRCUDRGGMQ-UHFFFAOYSA-N 0 0 412.486 4.515 50 30 HJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1C ZINC000012389638 568692483 /nfs/dbraw/zinc/69/24/83/568692483.db2.gz JWKAOYVSQBQNEK-UHFFFAOYSA-N 0 0 408.523 4.684 50 30 HJEARN Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3n2)cc1 ZINC000000848660 568711050 /nfs/dbraw/zinc/71/10/50/568711050.db2.gz SBNNLYZDEKACNO-UHFFFAOYSA-N 0 0 421.382 4.848 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000855439 568712962 /nfs/dbraw/zinc/71/29/62/568712962.db2.gz IYGCXBHEYNDMPP-FPOVZHCZSA-N 0 0 400.434 4.637 50 30 HJEARN C=CCn1c(SCc2ccccc2C(=O)NCC(C)C)nnc1-c1cccs1 ZINC000096291101 568720625 /nfs/dbraw/zinc/72/06/25/568720625.db2.gz GBTSFQSEJGCIRT-UHFFFAOYSA-N 0 0 412.584 4.871 50 30 HJEARN CCOC(=O)C1C/C(=C\c2cccc(OC)c2)C(=O)/C(=C/c2cccc(OC)c2)C1 ZINC000096315906 568725713 /nfs/dbraw/zinc/72/57/13/568725713.db2.gz CXEJRACERIZRSJ-AYKLPDECSA-N 0 0 406.478 4.713 50 30 HJEARN COc1cc(/C=N/N=c2/scc(-c3ccccc3)n2-c2ccc(O)cc2)ccc1O ZINC000000955951 568757585 /nfs/dbraw/zinc/75/75/85/568757585.db2.gz SBVRLMNSGAUOIQ-ULSSEVJHSA-N 0 0 417.490 4.560 50 30 HJEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000000969987 568758755 /nfs/dbraw/zinc/75/87/55/568758755.db2.gz HDHKHXPFXONLTH-OAQYLSRUSA-N 0 0 419.502 4.578 50 30 HJEARN COCc1cc(C)nc(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1C#N ZINC000000983478 568760171 /nfs/dbraw/zinc/76/01/71/568760171.db2.gz OZSWZCXTMOMCJH-UHFFFAOYSA-N 0 0 424.551 4.571 50 30 HJEARN CC/N=C1/S/C(=C\c2ccc(-c3ccc(C(=O)OC(C)C)cc3)o2)C(=O)N1CC ZINC000001011646 568762921 /nfs/dbraw/zinc/76/29/21/568762921.db2.gz LAGSSNVALJKICQ-ZQRXGZGKSA-N 0 0 412.511 4.824 50 30 HJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cccc(OC(C)C)c3)C(=O)N2C)cc1 ZINC000001011484 568762935 /nfs/dbraw/zinc/76/29/35/568762935.db2.gz GTAVXAXVQKGMKE-QIEPSYMVSA-N 0 0 424.522 4.884 50 30 HJEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC3CC3)c2C#N)cc1 ZINC000001022917 568763318 /nfs/dbraw/zinc/76/33/18/568763318.db2.gz XUWYHQVMIKLLLZ-UHFFFAOYSA-N 0 0 415.518 4.667 50 30 HJEARN Cc1cc(C)c(C#N)c(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)n1 ZINC000001047691 568764639 /nfs/dbraw/zinc/76/46/39/568764639.db2.gz RZSNQCCCRBPRCR-UHFFFAOYSA-N 0 0 406.389 4.811 50 30 HJEARN COc1ccccc1NC(=O)N1CCC[C@]2(C1)Nc1ccccc1NC2=NC(C)(C)C ZINC000097097719 568767859 /nfs/dbraw/zinc/76/78/59/568767859.db2.gz MOERGEWYTDTTSG-XMMPIXPASA-N 0 0 421.545 4.796 50 30 HJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3cccc4ccccc43)sc2C1 ZINC000002617387 568785908 /nfs/dbraw/zinc/78/59/08/568785908.db2.gz KYAWYIHFUHLMPZ-OAHLLOKOSA-N 0 0 418.518 4.622 50 30 HJEARN CCCCc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccc(C(=O)OCC)cc3)S2)cc1 ZINC000002669336 568800562 /nfs/dbraw/zinc/80/05/62/568800562.db2.gz MAAPDDKVJSKJDN-HXUWFJFHSA-N 0 0 410.539 4.668 50 30 HJEARN N#Cc1cc(Oc2ccc(Br)cc2)c(-n2nnc3ccccc32)cc1C#N ZINC000002762294 568807164 /nfs/dbraw/zinc/80/71/64/568807164.db2.gz CHMIEVOHDFCVSB-UHFFFAOYSA-N 0 0 416.238 4.719 50 30 HJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C)cc1 ZINC000002791857 568810106 /nfs/dbraw/zinc/81/01/06/568810106.db2.gz ALHPHNNAEXVKHC-FOKLQQMPSA-N 0 0 418.469 4.716 50 30 HJEARN CCc1c(C)sc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c1C#N ZINC000002883446 568814094 /nfs/dbraw/zinc/81/40/94/568814094.db2.gz KNZWSYFOSHNTSX-UHFFFAOYSA-N 0 0 419.432 4.682 50 30 HJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000005839635 568825446 /nfs/dbraw/zinc/82/54/46/568825446.db2.gz VHEGSYREVUGGDC-IBGZPJMESA-N 0 0 403.457 4.918 50 30 HJEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2s1 ZINC000057286323 568825925 /nfs/dbraw/zinc/82/59/25/568825925.db2.gz FMSRAWDVUOJUCV-CQSZACIVSA-N 0 0 424.595 4.957 50 30 HJEARN CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccccc2)c1C#N ZINC000003046175 568847562 /nfs/dbraw/zinc/84/75/62/568847562.db2.gz MEOVDLUTPSNCGK-UHFFFAOYSA-N 0 0 417.490 4.842 50 30 HJEARN N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc32)c1 ZINC000003318515 568854036 /nfs/dbraw/zinc/85/40/36/568854036.db2.gz UCMGNPSMHYRCHV-UHFFFAOYSA-N 0 0 407.429 4.569 50 30 HJEARN CCCCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000003108627 568856177 /nfs/dbraw/zinc/85/61/77/568856177.db2.gz YSUDBDTYLWXDDC-XDWAVFMPSA-N 0 0 414.583 4.930 50 30 biogenic HJEARN N#Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000012561683 568858670 /nfs/dbraw/zinc/85/86/70/568858670.db2.gz XWMSOWUENZYUSS-PXDATVDWSA-N 0 0 409.445 4.572 50 30 HJEARN O=C(C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1C(F)(F)F)C(F)(F)F ZINC000003188156 568860440 /nfs/dbraw/zinc/86/04/40/568860440.db2.gz KCFLWXOCGRDGHH-OAHLLOKOSA-N 0 0 414.305 4.602 50 30 HJEARN N#Cc1ccc(C[C@@H](c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 ZINC000003318496 568879745 /nfs/dbraw/zinc/87/97/45/568879745.db2.gz SOOUPRQWDOZMHQ-NRFANRHFSA-N 0 0 404.516 4.926 50 30 HJEARN CCCCN(C(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1)c1ccccc1 ZINC000058082980 568883558 /nfs/dbraw/zinc/88/35/58/568883558.db2.gz RSJKGLSMEHHPRF-UHFFFAOYSA-N 0 0 406.486 4.516 50 30 HJEARN N#Cc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5F)coc4c32)cc1 ZINC000263588662 568884215 /nfs/dbraw/zinc/88/42/15/568884215.db2.gz WVLSVGFIFQUNTI-SFHVURJKSA-N 0 0 411.388 4.912 50 30 HJEARN N#CCSc1ccccc1NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000003346728 568884774 /nfs/dbraw/zinc/88/47/74/568884774.db2.gz MYLZZGLFDOEPRE-UHFFFAOYSA-N 0 0 420.465 4.690 50 30 HJEARN CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000003359394 568887363 /nfs/dbraw/zinc/88/73/63/568887363.db2.gz WIEUSMWEFLQQMB-UHFFFAOYSA-N 0 0 422.531 4.586 50 30 HJEARN N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)c1nc2ccc(F)cc2s1 ZINC000003476861 568908195 /nfs/dbraw/zinc/90/81/95/568908195.db2.gz ZATVZXDVBPTDGO-UHFFFAOYSA-N 0 0 417.465 4.919 50 30 HJEARN CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)Nc1cccc(C#N)c1 ZINC000058379255 568914796 /nfs/dbraw/zinc/91/47/96/568914796.db2.gz WQPKZXYOGBKYFZ-UHFFFAOYSA-N 0 0 405.477 4.964 50 30 HJEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC(C)C ZINC000217838845 568915422 /nfs/dbraw/zinc/91/54/22/568915422.db2.gz LQRAGXAIDAPBDL-INIZCTEOSA-N 0 0 408.450 4.792 50 30 biogenic HJEARN C=CCN(C(=O)C1CCN(Cc2coc(-c3ccccc3)n2)CC1)c1ccccc1 ZINC000058225131 568928303 /nfs/dbraw/zinc/92/83/03/568928303.db2.gz LGPHVNMFOKMMNA-UHFFFAOYSA-N 0 0 401.510 4.773 50 30 HJEARN C=CCN(C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O)c1ccccc1 ZINC000012747383 568933288 /nfs/dbraw/zinc/93/32/88/568933288.db2.gz ORTGIOKBNJJYJA-UHFFFAOYSA-N 0 0 421.547 4.714 50 30 HJEARN Cc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1 ZINC000001421448 568938027 /nfs/dbraw/zinc/93/80/27/568938027.db2.gz SQZGDVOBPVWXLF-GOSISDBHSA-N 0 0 402.610 4.623 50 30 HJEARN CN(C)N1C(=O)C[C@@H](c2c(F)cccc2Cl)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000001430111 568939668 /nfs/dbraw/zinc/93/96/68/568939668.db2.gz ZPNDBSWSMCYYIU-CVEARBPZSA-N 0 0 412.892 4.672 50 30 HJEARN CCOc1ccc(CSc2nc(C)cc(C)c2C#N)cc1-n1nc2ccccc2n1 ZINC000001429412 568939772 /nfs/dbraw/zinc/93/97/72/568939772.db2.gz JTLWPOPZWUFIMX-UHFFFAOYSA-N 0 0 415.522 4.995 50 30 HJEARN CCC[C@@H]1SC2=NC(C)=C(C(C)=O)[C@@H](c3c(OC)ccc4ccccc43)N2C1=O ZINC000001436888 568957240 /nfs/dbraw/zinc/95/72/40/568957240.db2.gz UEYJWYRYBYSBQX-RXVVDRJESA-N 0 0 408.523 4.866 50 30 HJEARN CCC[C@H]1SC2=NC(C)=C(C(C)=O)[C@H](c3c(OC)ccc4ccccc43)N2C1=O ZINC000001436887 568957242 /nfs/dbraw/zinc/95/72/42/568957242.db2.gz UEYJWYRYBYSBQX-WIYYLYMNSA-N 0 0 408.523 4.866 50 30 HJEARN COc1cccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2ccccc2F)c1 ZINC000004279054 568958362 /nfs/dbraw/zinc/95/83/62/568958362.db2.gz OYDLBZZRLFQJAB-JLHYYAGUSA-N 0 0 406.409 4.958 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2 ZINC000005885594 568965959 /nfs/dbraw/zinc/96/59/59/568965959.db2.gz GELHLOAJRWYNPD-NRFANRHFSA-N 0 0 404.495 4.569 50 30 HJEARN Cn1c(CNC(=O)c2ccccc2SCc2ccc(C#N)cc2)nc2ccccc21 ZINC000008164383 568979347 /nfs/dbraw/zinc/97/93/47/568979347.db2.gz GPHIPEMFTGWICM-UHFFFAOYSA-N 0 0 412.518 4.667 50 30 HJEARN CCOc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1 ZINC000008230363 568983688 /nfs/dbraw/zinc/98/36/88/568983688.db2.gz WHCVBUODACNKEU-UHFFFAOYSA-N 0 0 413.502 4.948 50 30 HJEARN CCn1c2ccccc2c2cc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)ccc21 ZINC000008231109 568984165 /nfs/dbraw/zinc/98/41/65/568984165.db2.gz YYCZOKHGUQNJJE-UHFFFAOYSA-N 0 0 412.493 4.563 50 30 HJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)cc1)Nc1ccccc1-2 ZINC000009601890 568986880 /nfs/dbraw/zinc/98/68/80/568986880.db2.gz HYGUZLHEEIDLGA-HXUWFJFHSA-N 0 0 420.494 4.635 50 30 HJEARN C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)c1ccc(C)cc1 ZINC000006066410 568991636 /nfs/dbraw/zinc/99/16/36/568991636.db2.gz XSNVVKQPNSFIHA-INIZCTEOSA-N 0 0 411.502 4.854 50 30 HJEARN C=CCC1(CC=C)CCCCN1C(=O)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 ZINC000011933166 568992689 /nfs/dbraw/zinc/99/26/89/568992689.db2.gz IEACOKSICMRRRM-HSZRJFAPSA-N 0 0 408.586 4.761 50 30 HJEARN C=CCn1c(SCc2ccc(OC(F)F)c(OC)c2)nc2sccc2c1=O ZINC000012798932 568996295 /nfs/dbraw/zinc/99/62/95/568996295.db2.gz CEABBQCQPCVCAV-UHFFFAOYSA-N 0 0 410.467 4.546 50 30 HJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(Br)o1 ZINC000013606846 569000315 /nfs/dbraw/zinc/00/03/15/569000315.db2.gz ZZWTUHZIFRRAGR-UHFFFAOYSA-N 0 0 422.666 4.574 50 30 HJEARN C=CCN1c2ccccc2[C@]2(Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)C1=O ZINC000013809727 569000650 /nfs/dbraw/zinc/00/06/50/569000650.db2.gz XHLNUGWFNARFFG-IGKIAQTJSA-N 0 0 421.500 4.924 50 30 HJEARN C=CCN(C(=O)c1nc(C)n(-c2ccc(F)cc2)n1)c1nc(-c2ccccc2)cs1 ZINC000015193044 569004562 /nfs/dbraw/zinc/00/45/62/569004562.db2.gz MHHQFLCUTXDBSV-UHFFFAOYSA-N 0 0 419.485 4.671 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1C)CCCC3 ZINC000000986175 569006188 /nfs/dbraw/zinc/00/61/88/569006188.db2.gz VSFQFTIBOPLQBR-UHFFFAOYSA-N 0 0 422.579 4.950 50 30 HJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000002358556 569007160 /nfs/dbraw/zinc/00/71/60/569007160.db2.gz WFDPSQFNOMXQRC-UHFFFAOYSA-N 0 0 418.975 4.809 50 30 HJEARN N#Cc1cccc(Cn2c3ccccc3nc2C(=O)c2ccc(Br)cc2)c1 ZINC000015861629 569015603 /nfs/dbraw/zinc/01/56/03/569015603.db2.gz NXTABIURKZUKMV-UHFFFAOYSA-N 0 0 416.278 4.950 50 30 HJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000006160817 569015893 /nfs/dbraw/zinc/01/58/93/569015893.db2.gz FSCWRMDCZOYEJL-OAQYLSRUSA-N 0 0 402.450 4.889 50 30 HJEARN C=C(C)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000019995175 569018621 /nfs/dbraw/zinc/01/86/21/569018621.db2.gz YZUBMCVHANAKQW-UHFFFAOYSA-N 0 0 412.584 4.623 50 30 HJEARN O=C(c1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000101774684 569018889 /nfs/dbraw/zinc/01/88/89/569018889.db2.gz PULRMCKDIKIMHK-JVVTXYFXSA-N 0 0 418.369 4.895 50 30 HJEARN C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c1C ZINC000006374567 569045314 /nfs/dbraw/zinc/04/53/14/569045314.db2.gz SCEXTDZIKZDTGP-OAHLLOKOSA-N 0 0 415.490 4.928 50 30 HJEARN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000006364483 569046019 /nfs/dbraw/zinc/04/60/19/569046019.db2.gz YWOIZGQOZXFASF-FQEVSTJZSA-N 0 0 412.917 4.640 50 30 HJEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000244690945 569055119 /nfs/dbraw/zinc/05/51/19/569055119.db2.gz IZXFIYAGQGXNHL-UHFFFAOYSA-N 0 0 423.586 4.965 50 30 HJEARN CC(C)Cc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000026779550 569056536 /nfs/dbraw/zinc/05/65/36/569056536.db2.gz DSQIYOQDZIRYOB-UHFFFAOYSA-N 0 0 400.526 4.656 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(C)c4)CC3)c2c1 ZINC000064473936 569063580 /nfs/dbraw/zinc/06/35/80/569063580.db2.gz MJNRUKFWOQWQPK-UHFFFAOYSA-N 0 0 402.473 4.718 50 30 HJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000064473654 569063794 /nfs/dbraw/zinc/06/37/94/569063794.db2.gz DUMXSRVCSJOUOL-UHFFFAOYSA-N 0 0 420.900 4.624 50 30 HJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 ZINC000064473852 569063871 /nfs/dbraw/zinc/06/38/71/569063871.db2.gz NFQCZHHGMLZKJK-UHFFFAOYSA-N 0 0 418.928 4.601 50 30 HJEARN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 ZINC000006589527 569068071 /nfs/dbraw/zinc/06/80/71/569068071.db2.gz OISUSPBSPDFAIT-LEWJYISDSA-N 0 0 422.529 4.799 50 30 HJEARN C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(CCCC)cc2)S1 ZINC000006635958 569076492 /nfs/dbraw/zinc/07/64/92/569076492.db2.gz RVHBHFMYUGJNIK-YALBQKEFSA-N 0 0 421.566 4.758 50 30 HJEARN COc1cc(C=C2SC(=Nc3ccc(Br)cc3)NC2=O)ccc1O ZINC000006641559 569079833 /nfs/dbraw/zinc/07/98/33/569079833.db2.gz LCEXSOWITPBJIU-DHDCSXOGSA-N 0 0 405.273 4.895 50 30 HJEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1cc(-c2cccnc2)nc2ccccc21 ZINC000006648218 569080767 /nfs/dbraw/zinc/08/07/67/569080767.db2.gz KKJSLVZYOPJFAN-LJQANCHMSA-N 0 0 403.445 4.674 50 30 HJEARN CN(C)c1ccc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000006732570 569103627 /nfs/dbraw/zinc/10/36/27/569103627.db2.gz FHPVGTKHYXLINE-JOCHJYFZSA-N 0 0 413.525 4.669 50 30 HJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000006732555 569103636 /nfs/dbraw/zinc/10/36/36/569103636.db2.gz TXXCMTJYAWROGB-OAQYLSRUSA-N 0 0 418.472 4.751 50 30 HJEARN CCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(C(C)C)cc2)S1 ZINC000006891132 569174090 /nfs/dbraw/zinc/17/40/90/569174090.db2.gz DTYQMSPAENSJGB-SGSZHJQISA-N 0 0 409.555 4.763 50 30 HJEARN C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000007093808 569219559 /nfs/dbraw/zinc/21/95/59/569219559.db2.gz OKBVRKCSMOJHNL-ZDUSSCGKSA-N 0 0 410.568 4.895 50 30 HJEARN N#CC1(C#N)C[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 ZINC000239309713 569232665 /nfs/dbraw/zinc/23/26/65/569232665.db2.gz HTWAUSQLONLFDW-LNWKWYTESA-N 0 0 418.496 5.596 50 30 HJEARN Cc1sc2nc(CSc3ccc(Cl)cc3)nc(-n3cnc(C#N)n3)c2c1C ZINC000014272106 569259274 /nfs/dbraw/zinc/25/92/74/569259274.db2.gz VSZVBJPXLJTFGR-UHFFFAOYSA-N 0 0 412.931 4.706 50 30 HJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000006876083 569280290 /nfs/dbraw/zinc/28/02/90/569280290.db2.gz LEJPYBDNQFAMBA-KEBDBYFISA-N 0 0 408.314 4.517 50 30 HJEARN Cc1ccc(-c2ccc(C=NN=C3NC(=O)[C@H](Cc4cccc(C)c4)S3)o2)cc1 ZINC000252599255 569296742 /nfs/dbraw/zinc/29/67/42/569296742.db2.gz DHMYLNRZDXBYNT-NRFANRHFSA-N 0 0 403.507 4.728 50 30 HJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)SC1=Nc1ccccc1C ZINC000252609820 569298142 /nfs/dbraw/zinc/29/81/42/569298142.db2.gz HVMCJDQTARNRPF-HXUWFJFHSA-N 0 0 423.538 4.540 50 30 HJEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 ZINC000007780968 569310109 /nfs/dbraw/zinc/31/01/09/569310109.db2.gz HELULPOYJOZWGW-INIZCTEOSA-N 0 0 411.889 4.681 50 30 HJEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1c(C)n[nH]c1C ZINC000252629569 569311580 /nfs/dbraw/zinc/31/15/80/569311580.db2.gz UJHRTKPWIZWGID-AZTPYQPHSA-N 0 0 413.572 4.801 50 30 HJEARN COc1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1OC ZINC000002222287 569313143 /nfs/dbraw/zinc/31/31/43/569313143.db2.gz MZJKAMDECPSJGY-UHFFFAOYSA-N 0 0 403.482 4.690 50 30 HJEARN CCCCCCCNC(=O)C(C#N)=NNc1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000252641516 569318656 /nfs/dbraw/zinc/31/86/56/569318656.db2.gz ZDVMWBGKKNVMQK-UHFFFAOYSA-N 0 0 402.502 4.608 50 30 HJEARN CCC(=O)Oc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc1 ZINC000252642218 569318772 /nfs/dbraw/zinc/31/87/72/569318772.db2.gz ZJZKPUVLIRSOFJ-UBLAJHMLSA-N 0 0 400.887 4.889 50 30 HJEARN O=c1c2c3c(sc2nc(NN=Cc2ccc(F)cc2)n1Cc1ccccc1)CCC3 ZINC000252642500 569318793 /nfs/dbraw/zinc/31/87/93/569318793.db2.gz ZMGILHWZPGTOMS-UHFFFAOYSA-N 0 0 418.497 4.580 50 30 HJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccccc2F)c2nc3ccccc3nc21 ZINC000002233793 569320276 /nfs/dbraw/zinc/32/02/76/569320276.db2.gz XIOWLXCCBPVIDB-UHFFFAOYSA-N 0 0 419.504 4.995 50 30 HJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CCCC3 ZINC000002254659 569326164 /nfs/dbraw/zinc/32/61/64/569326164.db2.gz JSQYYBVKTVIFGO-UHFFFAOYSA-N 0 0 422.579 4.701 50 30 HJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2Oc2ccccc2)cc1 ZINC000019910573 569357527 /nfs/dbraw/zinc/35/75/27/569357527.db2.gz IZSVXSMNOPATCY-NRFANRHFSA-N 0 0 415.474 4.769 50 30 HJEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@H](c1ccnc2ccccc21)CC(=O)O3 ZINC000253413451 569366708 /nfs/dbraw/zinc/36/67/08/569366708.db2.gz UUVFRPAWIPURQS-UMUMUWHJSA-N 0 0 409.397 4.885 50 30 biogenic HJEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1cccs1 ZINC000018143318 569383636 /nfs/dbraw/zinc/38/36/36/569383636.db2.gz URFLPRJGYQPPTA-UHFFFAOYSA-N 0 0 410.911 4.945 50 30 HJEARN N#Cc1cc2c(nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2 ZINC000000688543 569384043 /nfs/dbraw/zinc/38/40/43/569384043.db2.gz ZRLKAQVHFJDZCD-UHFFFAOYSA-N 0 0 411.836 4.845 50 30 HJEARN N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)cc1 ZINC000000708384 569384084 /nfs/dbraw/zinc/38/40/84/569384084.db2.gz OVBUIOVHRHKKNR-UHFFFAOYSA-N 0 0 419.234 4.914 50 30 HJEARN C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc32)cc1 ZINC000002367979 569388154 /nfs/dbraw/zinc/38/81/54/569388154.db2.gz SFUFCBRFSYFWTH-UHFFFAOYSA-N 0 0 422.488 4.754 50 30 HJEARN CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2C#N)c1=O ZINC000008613970 569389834 /nfs/dbraw/zinc/38/98/34/569389834.db2.gz JPLQSKYXPHZNFZ-UHFFFAOYSA-N 0 0 420.472 4.721 50 30 HJEARN CCCCCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 ZINC000002415804 569397250 /nfs/dbraw/zinc/39/72/50/569397250.db2.gz ZOJBDZQGLPMCCN-UHFFFAOYSA-N 0 0 416.572 4.635 50 30 HJEARN N#Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(Br)cc2)cc1 ZINC000002426859 569398649 /nfs/dbraw/zinc/39/86/49/569398649.db2.gz XRDFLLRSGCMYET-UHFFFAOYSA-N 0 0 422.311 4.742 50 30 HJEARN C=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OCC)c(O)c1 ZINC000002427118 569398733 /nfs/dbraw/zinc/39/87/33/569398733.db2.gz JRIPSDQOEUMDGW-UHFFFAOYSA-N 0 0 407.470 4.886 50 30 HJEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc(O)cc1 ZINC000012549275 569401718 /nfs/dbraw/zinc/40/17/18/569401718.db2.gz CBHPJBWKGKUYPH-XYOKQWHBSA-N 0 0 424.456 4.912 50 30 HJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(OC)cc1 ZINC000002453969 569406540 /nfs/dbraw/zinc/40/65/40/569406540.db2.gz YCKIRKVDDNEBKQ-UHFFFAOYSA-N 0 0 422.554 4.994 50 30 HJEARN CCCn1c(C)cc(C(=O)CON=CC(=O)Nc2c(C)cc(C)cc2Cl)c1C ZINC000254403281 569425002 /nfs/dbraw/zinc/42/50/02/569425002.db2.gz JPOXSUFZIJOCNB-UHFFFAOYSA-N 0 0 403.910 4.609 50 30 HJEARN COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)cc1 ZINC000019810688 569430495 /nfs/dbraw/zinc/43/04/95/569430495.db2.gz ABZKMQAKFQMIRK-UHFFFAOYSA-N 0 0 402.479 4.759 50 30 HJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccncc2)cc1 ZINC000045939493 571040545 /nfs/dbraw/zinc/04/05/45/571040545.db2.gz JLUJVDVJJHDVJC-UHFFFAOYSA-N 0 0 416.525 4.786 50 30 HJEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000008751337 571112203 /nfs/dbraw/zinc/11/22/03/571112203.db2.gz VCPUWABWUNTROV-GDNBJRDFSA-N 0 0 423.387 4.998 50 30 HJEARN O=C(Nc1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575330 571133997 /nfs/dbraw/zinc/13/39/97/571133997.db2.gz VOXTXFUQYDVPDP-MRVPVSSYSA-N 0 0 405.163 4.660 50 30 HJEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccc(Cl)cc4)nn3cnc1O2 ZINC000008971412 571197278 /nfs/dbraw/zinc/19/72/78/571197278.db2.gz FNZIRWHCJCEHBH-GOSISDBHSA-N 0 0 418.840 4.569 50 30 HJEARN CCOC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(CC)c3ccccc13)C2=O ZINC000008990948 571206886 /nfs/dbraw/zinc/20/68/86/571206886.db2.gz LRDSYHQKCUALSN-CIAFOILYSA-N 0 0 405.450 4.528 50 30 HJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1OC ZINC000009191641 571235604 /nfs/dbraw/zinc/23/56/04/571235604.db2.gz WBESLKFYVZWVSH-JJFYIABZSA-N 0 0 420.392 4.678 50 30 HJEARN N#Cc1ccc(N2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)nc1 ZINC000069877443 571248088 /nfs/dbraw/zinc/24/80/88/571248088.db2.gz UTZJWPYAMBZABS-QFIPXVFZSA-N 0 0 403.530 4.646 50 30 HJEARN N#CCCn1cc(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc21 ZINC000009353544 571250751 /nfs/dbraw/zinc/25/07/51/571250751.db2.gz GKVNJHNFDAIWQI-UHFFFAOYSA-N 0 0 421.913 4.968 50 30 HJEARN N#CCn1c(CN2CC[C@@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O ZINC000009515697 571264874 /nfs/dbraw/zinc/26/48/74/571264874.db2.gz BKOOOXRYZWWMHD-PKOBYXMFSA-N 0 0 418.566 4.661 50 30 HJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1F ZINC000009663574 571277822 /nfs/dbraw/zinc/27/78/22/571277822.db2.gz FTCLKPWSUAUOAC-UHFFFAOYSA-N 0 0 424.428 4.783 50 30 HJEARN